# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
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data_sv-2-23_sq
_database_code_depnum_ccdc_archive 'CCDC 1549435'
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2016/6
_shelx_SHELXL_version_number 2016/6
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C40 H28 N8 Zn, 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum 'C42 H36 Cl2 N8 O10 Zn'
_chemical_formula_weight 949.08
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 2/c'
_space_group_name_Hall '-C 2yc'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 22.1784(12)
_cell_length_b 13.3509(7)
_cell_length_c 16.1723(9)
_cell_angle_alpha 90
_cell_angle_beta 96.174(4)
_cell_angle_gamma 90
_cell_volume 4760.9(4)
_cell_formula_units_Z 4
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 13616
_cell_measurement_theta_min 1.78
_cell_measurement_theta_max 24.79
_exptl_crystal_description prysm
_exptl_crystal_colour colorless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.324
_exptl_crystal_F_000 1952
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.130
_exptl_crystal_size_mid 0.105
_exptl_crystal_size_min 0.084
_exptl_absorpt_coefficient_mu 0.689
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_type integration
_exptl_absorpt_correction_T_min 0.9067
_exptl_absorpt_correction_T_max 0.9918
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 200(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type 'STOE IPDS 2'
_diffrn_measurement_method 'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number 30110
_diffrn_reflns_av_unetI/netI 0.0534
_diffrn_reflns_av_R_equivalents 0.0990
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_theta_min 1.783
_diffrn_reflns_theta_max 25.119
_diffrn_reflns_theta_full 25.119
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total 4245
_reflns_number_gt 2910
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'STOE X-AREA'
_computing_cell_refinement 'STOE X-AREA'
_computing_data_reduction 'STOE X-RED'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0776P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 4245
_refine_ls_number_parameters 287
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0906
_refine_ls_R_factor_gt 0.0588
_refine_ls_wR_factor_ref 0.1475
_refine_ls_wR_factor_gt 0.1343
_refine_ls_goodness_of_fit_ref 1.051
_refine_ls_restrained_S_all 1.051
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.010 401 104 '2(C H2 Cl2), (C H4 O)'
2 0.000 0.500 0.713 401 104 '2(C H2 Cl2), (C H4 O)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.500000 0.39614(5) 0.750000 0.0456(2) Uani 1 2 d S T P . .
Cl02 Cl 0.62276(6) 0.61920(9) 0.59719(9) 0.0773(4) Uani 1 1 d . . . . .
O1 O 0.59960(16) 0.5204(2) 0.6068(2) 0.0714(9) Uani 1 1 d . . . . .
N3 N 0.64217(14) 0.5607(2) 0.8648(2) 0.0483(8) Uani 1 1 d . . . . .
N1 N 0.55885(14) 0.4785(2) 0.8217(2) 0.0486(8) Uani 1 1 d . . . . .
N2 N 0.95217(13) 0.8115(2) 0.8209(2) 0.0492(8) Uani 1 1 d . . . . .
N4 N 0.87637(14) 0.7257(3) 0.8631(2) 0.0522(8) Uani 1 1 d . . . . .
C20 C 0.89652(17) 0.7764(3) 0.8002(3) 0.0514(10) Uani 1 1 d . . . . .
H20 H 0.874410 0.785918 0.748615 0.062 Uiso 1 1 calc R U . . .
C4 C 0.70193(16) 0.6030(3) 0.8655(3) 0.0493(9) Uani 1 1 d . . . . .
C1 C 0.61282(17) 0.5090(3) 0.8024(3) 0.0523(10) Uani 1 1 d . . . . .
H1 H 0.627975 0.495947 0.752047 0.063 Uiso 1 1 calc R U . . .
C10 C 0.76874(17) 0.7480(3) 0.8744(3) 0.0504(10) Uani 1 1 d . . . . .
O4 O 0.5779(2) 0.6795(3) 0.5553(3) 0.1183(16) Uani 1 1 d . . . . .
C5 C 0.70846(17) 0.7068(3) 0.8728(3) 0.0507(10) Uani 1 1 d . . . . .
C17 C 0.75043(18) 0.5382(3) 0.8578(3) 0.0508(10) Uani 1 1 d . . . . .
C11 C 0.81665(17) 0.6828(3) 0.8637(3) 0.0507(10) Uani 1 1 d . . . . .
O5 O 0.6285(2) 0.7474(4) 0.3934(3) 0.1123(14) Uani 1 1 d . . . . .
H5 H 0.620813 0.719393 0.436195 0.168 Uiso 1 1 calc R U . . .
C12 C 0.80976(18) 0.5807(3) 0.8544(3) 0.0543(10) Uani 1 1 d . . . . .
C9 C 0.7767(2) 0.8531(3) 0.8875(3) 0.0610(11) Uani 1 1 d . . . . .
H9 H 0.815433 0.880397 0.890410 0.073 Uiso 1 1 calc R U . . .
C18 C 0.92132(18) 0.7278(3) 0.9289(3) 0.0588(11) Uani 1 1 d . . . . .
H18 H 0.920248 0.698793 0.981034 0.071 Uiso 1 1 calc R U . . .
C19 C 0.96744(19) 0.7810(3) 0.9018(3) 0.0581(11) Uani 1 1 d . . . . .
H19 H 1.004086 0.794804 0.933284 0.070 Uiso 1 1 calc R U . . .
C6 C 0.65958(19) 0.7744(3) 0.8783(3) 0.0613(12) Uani 1 1 d . . . . .
H6 H 0.620134 0.749832 0.873792 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5543(2) 0.5140(4) 0.9003(3) 0.0642(12) Uani 1 1 d . . . . .
H2 H 0.521097 0.504705 0.929932 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7445(2) 0.4322(3) 0.8537(3) 0.0642(12) Uani 1 1 d . . . . .
H16 H 0.706959 0.403237 0.859023 0.077 Uiso 1 1 calc R U . . .
C3 C 0.6050(2) 0.5642(3) 0.9283(3) 0.0614(12) Uani 1 1 d . . . . .
H3 H 0.613441 0.594968 0.979805 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7286(2) 0.9137(3) 0.8956(3) 0.0695(13) Uani 1 1 d . . . . .
H8 H 0.734641 0.981879 0.905023 0.083 Uiso 1 1 calc R U . . .
C13 C 0.8585(2) 0.5149(4) 0.8412(3) 0.0697(13) Uani 1 1 d . . . . .
H13 H 0.896907 0.541070 0.836703 0.084 Uiso 1 1 calc R U . . .
O2 O 0.6412(4) 0.6607(4) 0.6751(3) 0.179(3) Uani 1 1 d . . . . .
C15 C 0.7920(2) 0.3726(3) 0.8423(4) 0.0743(15) Uani 1 1 d . . . . .
H15 H 0.786923 0.303505 0.839161 0.089 Uiso 1 1 calc R U . . .
C7 C 0.6690(2) 0.8732(3) 0.8898(4) 0.0722(14) Uani 1 1 d . . . . .
H7 H 0.636187 0.915453 0.894007 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8497(2) 0.4153(4) 0.8351(4) 0.0807(16) Uani 1 1 d . . . . .
H14 H 0.881971 0.373731 0.826026 0.097 Uiso 1 1 calc R U . . .
O3 O 0.6722(2) 0.6165(4) 0.5462(4) 0.146(2) Uani 1 1 d . . . . .
C21 C 0.6696(5) 0.8228(6) 0.4130(5) 0.153(4) Uani 1 1 d . . . . .
H21A H 0.682734 0.849603 0.362809 0.229 Uiso 1 1 calc R U . . .
H21B H 0.703962 0.796656 0.447478 0.229 Uiso 1 1 calc R U . . .
H21C H 0.650936 0.874812 0.442285 0.229 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn01 0.0319(3) 0.0425(4) 0.0626(4) 0.000 0.0062(3) 0.000
Cl02 0.0826(9) 0.0623(8) 0.0833(9) 0.0128(6) -0.0083(7) -0.0098(6)
O1 0.082(2) 0.0575(18) 0.075(2) -0.0003(16) 0.0066(18) -0.0179(16)
N3 0.0401(17) 0.0465(18) 0.059(2) -0.0027(16) 0.0059(16) -0.0098(14)
N1 0.0416(17) 0.0458(18) 0.059(2) 0.0032(16) 0.0085(15) -0.0040(14)
N2 0.0360(17) 0.0480(18) 0.063(2) -0.0040(16) 0.0005(15) -0.0003(14)
N4 0.0380(17) 0.054(2) 0.065(2) 0.0012(17) 0.0066(16) -0.0122(14)
C20 0.039(2) 0.053(2) 0.061(3) 0.000(2) 0.0025(19) -0.0051(17)
C4 0.0379(19) 0.047(2) 0.063(3) 0.002(2) 0.0053(17) -0.0085(17)
C1 0.043(2) 0.050(2) 0.064(3) -0.003(2) 0.0079(19) -0.0080(18)
C10 0.043(2) 0.050(2) 0.059(3) -0.002(2) 0.0046(18) -0.0087(17)
O4 0.123(4) 0.083(3) 0.143(4) 0.030(3) -0.014(3) 0.029(3)
C5 0.043(2) 0.049(2) 0.060(3) 0.0031(19) 0.0044(19) -0.0047(17)
C17 0.044(2) 0.045(2) 0.063(3) 0.0004(19) 0.0053(19) -0.0085(17)
C11 0.038(2) 0.048(2) 0.066(3) 0.001(2) 0.0065(19) -0.0107(17)
O5 0.116(3) 0.130(4) 0.090(3) 0.014(3) 0.007(3) -0.026(3)
C12 0.043(2) 0.049(2) 0.072(3) 0.002(2) 0.006(2) -0.0022(17)
C9 0.052(2) 0.051(2) 0.080(3) -0.004(2) 0.009(2) -0.008(2)
C18 0.045(2) 0.068(3) 0.063(3) 0.006(2) -0.001(2) -0.0125(19)
C19 0.043(2) 0.063(3) 0.067(3) 0.000(2) 0.000(2) -0.0075(19)
C6 0.045(2) 0.055(3) 0.085(3) 0.005(2) 0.010(2) -0.0026(19)
C2 0.055(3) 0.070(3) 0.070(3) -0.008(2) 0.019(2) -0.016(2)
C16 0.054(3) 0.049(2) 0.088(4) 0.002(2) 0.003(2) -0.005(2)
C3 0.058(3) 0.067(3) 0.061(3) -0.012(2) 0.017(2) -0.019(2)
C8 0.067(3) 0.042(2) 0.101(4) -0.004(2) 0.016(3) -0.007(2)
C13 0.045(2) 0.059(3) 0.105(4) -0.008(3) 0.009(2) 0.001(2)
O2 0.313(8) 0.115(4) 0.090(3) 0.029(3) -0.066(4) -0.123(5)
C15 0.062(3) 0.042(2) 0.117(4) -0.003(2) -0.002(3) -0.001(2)
C7 0.053(3) 0.049(3) 0.117(4) -0.001(3) 0.019(3) 0.0015(19)
C14 0.053(3) 0.060(3) 0.129(5) -0.006(3) 0.010(3) 0.007(2)
O3 0.100(3) 0.134(4) 0.214(6) 0.051(4) 0.063(4) -0.012(3)
C21 0.221(10) 0.111(6) 0.124(7) -0.013(5) 0.012(7) -0.081(7)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N1 1.983(3) . ?
Zn01 N1 1.983(3) 2_656 ?
Zn01 N2 1.995(3) 4_646 ?
Zn01 N2 1.995(3) 3_445 ?
Cl02 O2 1.397(5) . ?
Cl02 O4 1.397(4) . ?
Cl02 O1 1.430(3) . ?
Cl02 O3 1.442(5) . ?
N3 C1 1.333(5) . ?
N3 C3 1.385(5) . ?
N3 C4 1.440(5) . ?
N1 C1 1.333(5) . ?
N1 C2 1.370(6) . ?
N2 C20 1.329(5) . ?
N2 C19 1.377(6) . ?
N4 C20 1.338(5) . ?
N4 C18 1.379(5) . ?
N4 C11 1.444(5) . ?
C20 H20 0.9300 . ?
C4 C17 1.397(6) . ?
C4 C5 1.397(6) . ?
C1 H1 0.9300 . ?
C10 C11 1.399(6) . ?
C10 C9 1.427(6) . ?
C10 C5 1.443(5) . ?
C5 C6 1.421(6) . ?
C17 C16 1.423(6) . ?
C17 C12 1.440(5) . ?
C11 C12 1.377(6) . ?
O5 C21 1.372(8) . ?
O5 H5 0.8200 . ?
C12 C13 1.428(6) . ?
C9 C8 1.356(6) . ?
C9 H9 0.9300 . ?
C18 C19 1.356(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C6 C7 1.344(6) . ?
C6 H6 0.9300 . ?
C2 C3 1.345(6) . ?
C2 H2 0.9300 . ?
C16 C15 1.349(6) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C8 C7 1.422(6) . ?
C8 H8 0.9300 . ?
C13 C14 1.346(7) . ?
C13 H13 0.9300 . ?
C15 C14 1.416(7) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn01 N1 112.65(19) . 2_656 ?
N1 Zn01 N2 107.04(13) . 4_646 ?
N1 Zn01 N2 109.57(13) 2_656 4_646 ?
N1 Zn01 N2 109.57(13) . 3_445 ?
N1 Zn01 N2 107.04(13) 2_656 3_445 ?
N2 Zn01 N2 111.00(19) 4_646 3_445 ?
O2 Cl02 O4 109.5(4) . . ?
O2 Cl02 O1 109.9(2) . . ?
O4 Cl02 O1 109.8(3) . . ?
O2 Cl02 O3 111.0(4) . . ?
O4 Cl02 O3 106.4(3) . . ?
O1 Cl02 O3 110.1(3) . . ?
C1 N3 C3 107.3(3) . . ?
C1 N3 C4 125.7(3) . . ?
C3 N3 C4 126.9(3) . . ?
C1 N1 C2 105.6(4) . . ?
C1 N1 Zn01 125.7(3) . . ?
C2 N1 Zn01 128.7(3) . . ?
C20 N2 C19 105.2(3) . . ?
C20 N2 Zn01 126.3(3) . 3 ?
C19 N2 Zn01 128.5(3) . 3 ?
C20 N4 C18 107.7(3) . . ?
C20 N4 C11 126.0(4) . . ?
C18 N4 C11 126.2(4) . . ?
N2 C20 N4 111.4(4) . . ?
N2 C20 H20 124.3 . . ?
N4 C20 H20 124.3 . . ?
C17 C4 C5 123.3(3) . . ?
C17 C4 N3 118.2(3) . . ?
C5 C4 N3 118.5(3) . . ?
N3 C1 N1 111.0(4) . . ?
N3 C1 H1 124.5 . . ?
N1 C1 H1 124.5 . . ?
C11 C10 C9 123.2(3) . . ?
C11 C10 C5 118.4(4) . . ?
C9 C10 C5 118.5(4) . . ?
C4 C5 C6 124.2(4) . . ?
C4 C5 C10 117.8(4) . . ?
C6 C5 C10 117.9(4) . . ?
C4 C17 C16 123.5(4) . . ?
C4 C17 C12 118.3(3) . . ?
C16 C17 C12 118.1(4) . . ?
C12 C11 C10 123.5(3) . . ?
C12 C11 N4 118.8(4) . . ?
C10 C11 N4 117.6(3) . . ?
C21 O5 H5 109.5 . . ?
C11 C12 C13 123.3(4) . . ?
C11 C12 C17 118.5(4) . . ?
C13 C12 C17 118.2(4) . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C19 C18 N4 105.6(4) . . ?
C19 C18 H18 127.2 . . ?
N4 C18 H18 127.2 . . ?
C18 C19 N2 110.2(4) . . ?
C18 C19 H19 124.9 . . ?
N2 C19 H19 124.9 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C3 C2 N1 110.0(4) . . ?
C3 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C2 C3 N3 106.0(4) . . ?
C2 C3 H3 127.0 . . ?
N3 C3 H3 127.0 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
_refine_diff_density_max 0.357
_refine_diff_density_min -0.511
_refine_diff_density_rms 0.055
_shelx_res_file
;
TITL sv-2-23_a.res in C2/c
sv-2-23_sq.res
created by SHELXL-2016/6 at 20:03:22 on 18-Feb-2017
REM Old TITL SV-2-23
REM SHELXT solution in C2/c
REM R1 0.188, Rweak 0.054, Alpha 0.065, Orientation as input
REM Formula found by SHELXT: C50 Cl2 N6 O6 Zn
CELL 0.71073 22.1784 13.3509 16.1723 90 96.174 90
ZERR 1 0.0012 0.0007 0.0009 0 0.004 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cl N O Zn
UNIT 168 144 8 32 40 4
L.S. 5 0 30
PLAN 20
BOND $H
list 4
ABIN
fmap 2
acta
REM
REM
REM
WGHT 0.077600
FVAR 0.14491
ZN01 6 0.500000 0.396141 0.750000 10.50000 0.03192 0.04247 =
0.06259 0.00000 0.00619 0.00000
CL02 3 0.622759 0.619201 0.597189 11.00000 0.08256 0.06227 =
0.08325 0.01282 -0.00835 -0.00978
O1 5 0.599595 0.520400 0.606826 11.00000 0.08158 0.05752 =
0.07469 -0.00025 0.00657 -0.01790
N3 4 0.642166 0.560689 0.864770 11.00000 0.04007 0.04645 =
0.05862 -0.00269 0.00589 -0.00977
N1 4 0.558851 0.478500 0.821728 11.00000 0.04155 0.04580 =
0.05924 0.00319 0.00853 -0.00401
N2 4 0.952170 0.811528 0.820912 11.00000 0.03601 0.04798 =
0.06267 -0.00396 0.00052 -0.00035
N4 4 0.876371 0.725689 0.863068 11.00000 0.03803 0.05354 =
0.06513 0.00120 0.00657 -0.01222
C20 1 0.896523 0.776424 0.800214 11.00000 0.03907 0.05340 =
0.06099 0.00028 0.00252 -0.00507
AFIX 43
H20 2 0.874410 0.785918 0.748615 11.00000 -1.20000
AFIX 0
C4 1 0.701931 0.603029 0.865548 11.00000 0.03790 0.04690 =
0.06307 0.00189 0.00530 -0.00852
C1 1 0.612816 0.508998 0.802382 11.00000 0.04262 0.05013 =
0.06449 -0.00252 0.00788 -0.00802
AFIX 43
H1 2 0.627975 0.495947 0.752047 11.00000 -1.20000
AFIX 0
C10 1 0.768745 0.747998 0.874440 11.00000 0.04258 0.04979 =
0.05875 -0.00241 0.00458 -0.00872
O4 5 0.577924 0.679541 0.555319 11.00000 0.12278 0.08316 =
0.14277 0.03045 -0.01435 0.02891
C5 1 0.708464 0.706834 0.872831 11.00000 0.04282 0.04903 =
0.06016 0.00314 0.00444 -0.00467
C17 1 0.750432 0.538196 0.857778 11.00000 0.04417 0.04483 =
0.06345 0.00042 0.00534 -0.00848
C11 1 0.816651 0.682790 0.863713 11.00000 0.03788 0.04801 =
0.06641 0.00121 0.00646 -0.01067
O5 5 0.628514 0.747359 0.393426 11.00000 0.11633 0.13022 =
0.08951 0.01390 0.00683 -0.02571
AFIX 147
H5 2 0.620813 0.719393 0.436195 11.00000 -1.50000
AFIX 0
C12 1 0.809758 0.580745 0.854355 11.00000 0.04259 0.04862 =
0.07171 0.00162 0.00634 -0.00218
C9 1 0.776692 0.853060 0.887464 11.00000 0.05220 0.05146 =
0.07990 -0.00374 0.00922 -0.00752
AFIX 43
H9 2 0.815433 0.880397 0.890410 11.00000 -1.20000
AFIX 0
C18 1 0.921324 0.727782 0.928924 11.00000 0.04486 0.06750 =
0.06276 0.00647 -0.00061 -0.01253
AFIX 43
H18 2 0.920248 0.698793 0.981034 11.00000 -1.20000
AFIX 0
C19 1 0.967439 0.780964 0.901807 11.00000 0.04306 0.06289 =
0.06716 -0.00039 -0.00004 -0.00749
AFIX 43
H19 2 1.004086 0.794804 0.933284 11.00000 -1.20000
AFIX 0
C6 1 0.659581 0.774437 0.878287 11.00000 0.04532 0.05460 =
0.08465 0.00531 0.01013 -0.00259
AFIX 43
H6 2 0.620134 0.749832 0.873792 11.00000 -1.20000
AFIX 0
C2 1 0.554343 0.513974 0.900286 11.00000 0.05538 0.07041 =
0.06968 -0.00819 0.01937 -0.01552
AFIX 43
H2 2 0.521097 0.504705 0.929932 11.00000 -1.20000
AFIX 0
C16 1 0.744493 0.432162 0.853700 11.00000 0.05427 0.04919 =
0.08813 0.00205 0.00287 -0.00514
AFIX 43
H16 2 0.706959 0.403237 0.859023 11.00000 -1.20000
AFIX 0
C3 1 0.605035 0.564174 0.928273 11.00000 0.05823 0.06691 =
0.06139 -0.01209 0.01714 -0.01945
AFIX 43
H3 2 0.613441 0.594968 0.979805 11.00000 -1.20000
AFIX 0
C8 1 0.728621 0.913710 0.895618 11.00000 0.06730 0.04201 =
0.10068 -0.00365 0.01556 -0.00682
AFIX 43
H8 2 0.734641 0.981879 0.905023 11.00000 -1.20000
AFIX 0
C13 1 0.858541 0.514856 0.841162 11.00000 0.04541 0.05926 =
0.10477 -0.00798 0.00917 0.00050
AFIX 43
H13 2 0.896907 0.541070 0.836703 11.00000 -1.20000
AFIX 0
O2 5 0.641226 0.660665 0.675107 11.00000 0.31271 0.11485 =
0.09029 0.02904 -0.06649 -0.12270
C15 1 0.792020 0.372592 0.842297 11.00000 0.06176 0.04183 =
0.11679 -0.00326 -0.00157 -0.00051
AFIX 43
H15 2 0.786923 0.303505 0.839161 11.00000 -1.20000
AFIX 0
C7 1 0.669034 0.873156 0.889798 11.00000 0.05258 0.04888 =
0.11727 -0.00141 0.01935 0.00146
AFIX 43
H7 2 0.636187 0.915453 0.894007 11.00000 -1.20000
AFIX 0
C14 1 0.849662 0.415251 0.835101 11.00000 0.05291 0.06017 =
0.12909 -0.00561 0.01032 0.00662
AFIX 43
H14 2 0.881971 0.373731 0.826026 11.00000 -1.20000
AFIX 0
O3 5 0.672223 0.616461 0.546167 11.00000 0.09992 0.13392 =
0.21422 0.05133 0.06335 -0.01176
C21 1 0.669624 0.822771 0.412967 11.00000 0.22094 0.11140 =
0.12398 -0.01269 0.01159 -0.08068
AFIX 137
H21A 2 0.682734 0.849603 0.362809 11.00000 -1.50000
H21B 2 0.703962 0.796656 0.447478 11.00000 -1.50000
H21C 2 0.650936 0.874812 0.442285 11.00000 -1.50000
AFIX 0
HKLF 4
REM sv-2-23_a.res in C2/c
REM R1 = 0.0588 for 2910 Fo > 4sig(Fo) and 0.0906 for all 4245 data
REM 287 parameters refined using 0 restraints
END
WGHT 0.0779 0.0000
REM Highest difference peak 0.357, deepest hole -0.511, 1-sigma level 0.055
Q1 1 0.6818 0.6027 0.6171 11.00000 0.05 0.36
Q2 1 0.6723 0.6015 0.6540 11.00000 0.05 0.30
Q3 1 0.6091 0.8402 0.4205 11.00000 0.05 0.30
Q4 1 0.5256 0.3996 0.8412 11.00000 0.05 0.27
Q5 1 0.5729 0.6565 0.6396 11.00000 0.05 0.27
Q6 1 0.5594 0.3683 0.7831 11.00000 0.05 0.25
Q7 1 0.5672 0.3958 0.7640 11.00000 0.05 0.24
Q8 1 0.5102 0.7933 0.8456 11.00000 0.05 0.21
Q9 1 0.7385 0.7283 0.8776 11.00000 0.05 0.21
Q10 1 0.6597 0.5464 0.6238 11.00000 0.05 0.20
Q11 1 0.5585 0.5847 0.5809 11.00000 0.05 0.20
Q12 1 0.5000 0.2885 0.7500 10.50000 0.05 0.19
Q13 1 0.8971 0.8893 0.7997 11.00000 0.05 0.18
Q14 1 0.9505 0.8691 0.8074 11.00000 0.05 0.18
Q15 1 0.4799 0.4835 0.7786 11.00000 0.05 0.17
Q16 1 0.5407 0.7181 0.5627 11.00000 0.05 0.17
Q17 1 0.5299 0.9611 0.9356 11.00000 0.05 0.17
Q18 1 0.8785 0.8440 0.8448 11.00000 0.05 0.17
Q19 1 0.8295 0.9095 0.8601 11.00000 0.05 0.17
Q20 1 0.9388 0.8611 0.7840 11.00000 0.05 0.17
;
_shelx_res_checksum 40581
_shelx_fab_file
;
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4 14 2 0.52 0.00
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12 4 16 3.88 0.00
14 4 16 2.20 0.00
-19 5 16 -0.43 0.00
-17 5 16 -0.37 0.00
-15 5 16 0.16 0.00
11 5 16 -3.61 0.00
13 5 16 -2.38 0.00
-18 6 16 0.31 0.00
-16 6 16 0.27 0.00
-14 6 16 0.03 0.00
10 6 16 1.37 0.00
12 6 16 0.85 0.00
-17 7 16 0.08 0.00
-15 7 16 -0.05 0.00
-13 7 16 -0.22 0.00
7 7 16 -1.25 0.00
9 7 16 -1.30 0.00
11 7 16 -0.59 0.00
-14 8 16 -0.98 0.00
-12 8 16 -1.23 0.00
-10 8 16 -1.60 0.00
6 8 16 -0.65 0.00
8 8 16 1.36 0.00
10 8 16 1.73 0.00
-13 9 16 0.35 0.00
-11 9 16 0.21 0.00
-9 9 16 0.04 0.00
-7 9 16 0.48 0.00
-5 9 16 1.71 0.00
-3 9 16 3.33 0.00
-1 9 16 4.76 0.00
1 9 16 5.38 0.00
3 9 16 4.70 0.00
5 9 16 2.84 0.00
7 9 16 0.75 0.00
9 9 16 -0.47 0.00
-10 10 16 0.73 0.00
-8 10 16 0.97 0.00
-6 10 16 0.45 0.00
-4 10 16 -0.64 0.00
-2 10 16 -1.85 0.00
0 10 16 -2.78 0.00
2 10 16 -3.08 0.00
4 10 16 -2.60 0.00
6 10 16 -1.61 0.00
-7 11 16 -0.34 0.00
-5 11 16 0.10 0.00
-3 11 16 0.76 0.00
-1 11 16 1.35 0.00
1 11 16 1.66 0.00
-19 1 17 -0.26 0.00
-17 1 17 -0.54 0.00
-15 1 17 -0.62 0.00
11 1 17 -0.43 0.00
13 1 17 0.05 0.00
-18 2 17 0.04 0.00
-16 2 17 0.60 0.00
10 2 17 2.00 0.00
12 2 17 1.58 0.00
14 2 17 0.93 0.00
-17 3 17 -0.46 0.00
-15 3 17 -1.36 0.00
9 3 17 -3.29 0.00
11 3 17 -2.71 0.00
13 3 17 -1.54 0.00
-18 4 17 0.57 0.00
-16 4 17 1.29 0.00
-14 4 17 2.60 0.00
10 4 17 2.77 0.00
12 4 17 1.41 0.00
-17 5 17 -1.07 0.00
-15 5 17 -2.61 0.00
-13 5 17 -4.15 0.00
7 5 17 -1.48 0.00
9 5 17 -1.26 0.00
11 5 17 -0.54 0.00
-16 6 17 1.79 0.00
-14 6 17 3.27 0.00
-12 6 17 3.99 0.00
6 6 17 2.16 0.00
8 6 17 1.47 0.00
10 6 17 0.55 0.00
-15 7 17 -0.97 0.00
-13 7 17 -1.17 0.00
-11 7 17 -0.79 0.00
-9 7 17 0.03 0.00
3 7 17 -1.09 0.00
5 7 17 -1.74 0.00
7 7 17 -1.81 0.00
9 7 17 -1.34 0.00
-12 8 17 -0.62 0.00
-10 8 17 -1.09 0.00
-8 8 17 -1.08 0.00
-6 8 17 -0.49 0.00
-4 8 17 0.30 0.00
-2 8 17 0.81 0.00
0 8 17 0.97 0.00
2 8 17 0.98 0.00
4 8 17 0.99 0.00
6 8 17 0.85 0.00
8 8 17 0.50 0.00
-11 9 17 0.59 0.00
-9 9 17 1.00 0.00
-7 9 17 1.18 0.00
-5 9 17 0.94 0.00
-3 9 17 0.32 0.00
-1 9 17 -0.52 0.00
1 9 17 -1.29 0.00
3 9 17 -1.62 0.00
5 9 17 -1.28 0.00
-6 10 17 -1.55 0.00
-4 10 17 -2.02 0.00
-2 10 17 -1.90 0.00
0 10 17 -1.11 0.00
2 10 17 -0.06 0.00
-16 0 18 0.94 0.00
-14 0 18 0.83 0.00
8 0 18 -0.26 0.00
10 0 18 0.00 0.00
12 0 18 -0.40 0.00
-17 1 18 -0.52 0.00
-15 1 18 -0.82 0.00
-13 1 18 -1.09 0.00
7 1 18 1.82 0.00
9 1 18 0.35 0.00
11 1 18 -0.51 0.00
-16 2 18 -0.08 0.00
-14 2 18 0.27 0.00
-12 2 18 0.91 0.00
8 2 18 -0.93 0.00
10 2 18 0.88 0.00
12 2 18 1.32 0.00
-15 3 18 1.20 0.00
-13 3 18 1.03 0.00
-11 3 18 0.38 0.00
7 3 18 0.60 0.00
9 3 18 -0.63 0.00
11 3 18 -1.06 0.00
-16 4 18 -1.30 0.00
-14 4 18 -1.82 0.00
-12 4 18 -1.85 0.00
-10 4 18 -1.43 0.00
6 4 18 -1.64 0.00
8 4 18 -0.85 0.00
10 4 18 -0.15 0.00
-15 5 18 0.82 0.00
-13 5 18 1.59 0.00
-11 5 18 2.16 0.00
-9 5 18 2.43 0.00
3 5 18 0.79 0.00
5 5 18 0.98 0.00
7 5 18 0.79 0.00
9 5 18 0.46 0.00
-14 6 18 -0.63 0.00
-12 6 18 -1.29 0.00
-10 6 18 -1.53 0.00
-8 6 18 -1.36 0.00
-6 6 18 -1.09 0.00
-4 6 18 -1.06 0.00
-2 6 18 -1.34 0.00
0 6 18 -1.68 0.00
2 6 18 -1.67 0.00
4 6 18 -1.11 0.00
6 6 18 -0.27 0.00
8 6 18 0.34 0.00
-11 7 18 0.54 0.00
-9 7 18 -0.13 0.00
-7 7 18 -1.23 0.00
-5 7 18 -1.90 0.00
-3 7 18 -1.46 0.00
-1 7 18 -0.09 0.00
1 7 18 1.29 0.00
3 7 18 1.77 0.00
5 7 18 1.23 0.00
7 7 18 0.31 0.00
-8 8 18 0.80 0.00
-6 8 18 1.59 0.00
-4 8 18 2.05 0.00
-2 8 18 1.80 0.00
0 8 18 1.04 0.00
2 8 18 0.31 0.00
4 8 18 0.01 0.00
-5 9 18 -0.55 0.00
-3 9 18 -0.53 0.00
-1 9 18 -0.34 0.00
-15 1 19 -1.19 0.00
-13 1 19 -1.47 0.00
-11 1 19 -1.17 0.00
-9 1 19 -0.59 0.00
3 1 19 0.30 0.00
5 1 19 1.16 0.00
7 1 19 0.98 0.00
9 1 19 0.25 0.00
-14 2 19 1.02 0.00
-12 2 19 0.84 0.00
-10 2 19 -0.02 0.00
-8 2 19 -0.94 0.00
2 2 19 1.89 0.00
4 2 19 1.09 0.00
6 2 19 0.72 0.00
8 2 19 0.66 0.00
-13 3 19 -0.16 0.00
-11 3 19 0.15 0.00
-9 3 19 0.81 0.00
-7 3 19 0.99 0.00
-5 3 19 -0.01 0.00
-3 3 19 -1.69 0.00
-1 3 19 -2.71 0.00
1 3 19 -2.38 0.00
3 3 19 -1.35 0.00
5 3 19 -0.66 0.00
7 3 19 -0.48 0.00
-12 4 19 -0.32 0.00
-10 4 19 -0.77 0.00
-8 4 19 -1.33 0.00
-6 4 19 -1.14 0.00
-4 4 19 0.02 0.00
-2 4 19 1.20 0.00
0 4 19 1.32 0.00
2 4 19 0.47 0.00
4 4 19 -0.30 0.00
6 4 19 -0.36 0.00
-11 5 19 -0.14 0.00
-9 5 19 -0.04 0.00
-7 5 19 0.38 0.00
-5 5 19 0.63 0.00
-3 5 19 0.66 0.00
-1 5 19 0.85 0.00
1 5 19 1.21 0.00
3 5 19 1.21 0.00
5 5 19 0.58 0.00
-10 6 19 1.22 0.00
-8 6 19 1.70 0.00
-6 6 19 1.72 0.00
-4 6 19 1.16 0.00
-2 6 19 -0.03 0.00
0 6 19 -1.42 0.00
2 6 19 -2.16 0.00
4 6 19 -1.77 0.00
-7 7 19 -0.90 0.00
-5 7 19 -1.00 0.00
-3 7 19 -0.71 0.00
-1 7 19 -0.03 0.00
1 7 19 0.59 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 160117)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.010 410 106 ' '
2 0.000 0.500 0.715 410 106 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL sv-2-23_a.res in C2/c
CELL 22.1784 13.3509 16.1723 90.00 96.17 90.00
SPGR C2/c
# Solvent Accessible Volume = 824
# Electrons Found in S.A.V. = 212
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.004 0.283 0.848 ! 2.70 eA-3
C102 0.032 0.412 0.327 ! 1.69 eA-3
C103 0.479 0.033 0.083 ! 1.63 eA-3
C104 1.000 0.438 0.244 ! 1.36 eA-3
C105 0.509 0.130 0.403 ! 0.96 eA-3
C106 0.500 0.047 0.249 ! 0.85 eA-3
C107 0.046 0.452 0.409 ! 0.83 eA-3
C108 0.529 0.067 0.328 ! 0.55 eA-3
)
;
_shelx_fab_checksum 76485
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_sv-2-28
_database_code_depnum_ccdc_archive 'CCDC 1549436'
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2016/6
_shelx_SHELXL_version_number 2016/6
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C40 H28 N8 Zn, 2(B F4), 2(C H4 O)'
_chemical_formula_sum ' C42 H36 B2 F8 N8 O2 Zn'
_chemical_formula_weight 923.80
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 2/c'
_space_group_name_Hall '-C 2yc'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 22.2863(8)
_cell_length_b 13.1735(6)
_cell_length_c 16.2124(6)
_cell_angle_alpha 90
_cell_angle_beta 97.265(3)
_cell_angle_gamma 90
_cell_volume 4721.6(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 17754
_cell_measurement_theta_min 1.80
_cell_measurement_theta_max 25.54
_exptl_crystal_description block
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.300
_exptl_crystal_F_000 1888
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.210
_exptl_crystal_size_mid 0.157
_exptl_crystal_size_min 0.110
_exptl_absorpt_coefficient_mu 0.594
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_type integration
_exptl_absorpt_correction_T_min 0.7233
_exptl_absorpt_correction_T_max 0.8559
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 200(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type '2-circle goniometer'
_diffrn_measurement_method 'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number 29975
_diffrn_reflns_av_unetI/netI 0.0359
_diffrn_reflns_av_R_equivalents 0.0734
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_theta_min 1.799
_diffrn_reflns_theta_max 25.082
_diffrn_reflns_theta_full 25.082
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total 4199
_reflns_number_gt 3419
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'STOE X-AREA'
_computing_cell_refinement 'STOE X-AREA'
_computing_data_reduction 'STOE X-RED'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+4.5795P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens mixed
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 4199
_refine_ls_number_parameters 290
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0607
_refine_ls_R_factor_gt 0.0473
_refine_ls_wR_factor_ref 0.1192
_refine_ls_wR_factor_gt 0.1129
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_restrained_S_all 1.041
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.60635(3) 0.250000 0.03360(15) Uani 1 2 d S T P . .
F4 F 0.40109(10) 0.47971(15) 0.39250(12) 0.0611(5) Uani 1 1 d . . . . .
N1 N 0.44079(9) 0.52134(18) 0.17831(15) 0.0369(5) Uani 1 1 d . . . . .
N2 N 0.04728(10) 0.19147(18) 0.17916(15) 0.0375(5) Uani 1 1 d . . . . .
N3 N 0.35688(10) 0.43935(18) 0.13495(15) 0.0367(5) Uani 1 1 d . . . . .
N4 N 0.12320(10) 0.27462(18) 0.13736(15) 0.0388(5) Uani 1 1 d . . . . .
O1 O 0.36911(14) 0.2640(2) 0.60437(18) 0.0683(7) Uani 1 1 d . . . . .
F1 F 0.42465(14) 0.3236(2) 0.44281(19) 0.1048(9) Uani 1 1 d . . . . .
F3 F 0.36272(18) 0.3401(2) 0.32526(17) 0.1239(13) Uani 1 1 d . . . . .
F2 F 0.33343(13) 0.3823(2) 0.4500(2) 0.1119(10) Uani 1 1 d . . . . .
C1 C 0.38789(11) 0.4897(2) 0.19854(18) 0.0367(6) Uani 1 1 d . . . . .
H1 H 0.374281 0.500844 0.249686 0.044 Uiso 1 1 calc R U . . .
C20 C 0.10300(12) 0.2252(2) 0.20085(19) 0.0397(6) Uani 1 1 d . . . . .
H20 H 0.125111 0.216008 0.252919 0.048 Uiso 1 1 calc R U . . .
C5 C 0.28994(12) 0.2922(2) 0.12678(18) 0.0387(6) Uani 1 1 d . . . . .
C4 C 0.29728(11) 0.3974(2) 0.13494(18) 0.0378(6) Uani 1 1 d . . . . .
C10 C 0.23014(12) 0.2506(2) 0.12664(18) 0.0387(6) Uani 1 1 d . . . . .
C11 C 0.18284(12) 0.3172(2) 0.13696(19) 0.0393(6) Uani 1 1 d . . . . .
C17 C 0.24947(12) 0.4636(2) 0.14251(19) 0.0394(6) Uani 1 1 d . . . . .
C12 C 0.19012(12) 0.4215(2) 0.1459(2) 0.0410(7) Uani 1 1 d . . . . .
C18 C 0.07827(13) 0.2726(3) 0.0711(2) 0.0467(7) Uani 1 1 d . . . . .
H18 H 0.079694 0.300547 0.018694 0.056 Uiso 1 1 calc R U . . .
C6 C 0.33826(13) 0.2234(2) 0.1194(2) 0.0481(8) Uani 1 1 d . . . . .
H6 H 0.377548 0.248207 0.122472 0.058 Uiso 1 1 calc R U . . .
C19 C 0.03126(13) 0.2215(2) 0.0976(2) 0.0459(7) Uani 1 1 d . . . . .
H19 H -0.005763 0.208806 0.065962 0.055 Uiso 1 1 calc R U . . .
C9 C 0.22201(14) 0.1440(2) 0.1145(2) 0.0475(7) Uani 1 1 d . . . . .
H9 H 0.183558 0.116151 0.113245 0.057 Uiso 1 1 calc R U . . .
C2 C 0.44300(14) 0.4892(3) 0.0982(2) 0.0493(8) Uani 1 1 d . . . . .
H2 H 0.475086 0.500347 0.067795 0.059 Uiso 1 1 calc R U . . .
C16 C 0.25615(14) 0.5713(2) 0.1462(2) 0.0490(8) Uani 1 1 d . . . . .
H16 H 0.293748 0.600021 0.141920 0.059 Uiso 1 1 calc R U . . .
C3 C 0.39177(14) 0.4391(3) 0.0702(2) 0.0502(8) Uani 1 1 d . . . . .
H3 H 0.381862 0.410253 0.017953 0.060 Uiso 1 1 calc R U . . .
C7 C 0.32831(15) 0.1231(3) 0.1081(3) 0.0602(9) Uani 1 1 d . . . . .
H7 H 0.360623 0.080038 0.102462 0.072 Uiso 1 1 calc R U . . .
C13 C 0.14197(14) 0.4886(3) 0.1571(2) 0.0555(9) Uani 1 1 d . . . . .
H13 H 0.103672 0.462274 0.160670 0.067 Uiso 1 1 calc R U . . .
C15 C 0.20876(15) 0.6322(3) 0.1558(3) 0.0603(9) Uani 1 1 d . . . . .
H15 H 0.214118 0.702155 0.157998 0.072 Uiso 1 1 calc R U . . .
C8 C 0.26927(16) 0.0827(3) 0.1046(2) 0.0579(9) Uani 1 1 d . . . . .
H8 H 0.262895 0.013589 0.095577 0.069 Uiso 1 1 calc R U . . .
C14 C 0.15078(16) 0.5904(3) 0.1626(3) 0.0643(10) Uani 1 1 d . . . . .
H14 H 0.118792 0.632966 0.170911 0.077 Uiso 1 1 calc R U . . .
B1 B 0.3802(2) 0.3812(3) 0.4005(3) 0.0586(10) Uani 1 1 d . . . . .
C21 C 0.3395(4) 0.1740(5) 0.5848(4) 0.160(3) Uani 1 1 d . . . . .
H21A H 0.299494 0.187804 0.557863 0.240 Uiso 1 1 calc R U . . .
H21B H 0.337076 0.135927 0.634730 0.240 Uiso 1 1 calc R U . . .
H21C H 0.361386 0.135489 0.548121 0.240 Uiso 1 1 calc R U . . .
H1A H 0.371(2) 0.299(4) 0.563(3) 0.107(19) Uiso 1 1 d . . . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.010 401 104 '2(C H2 Cl2), (C H4 O)'
2 0.000 0.500 0.713 401 104 '2(C H2 Cl2), (C H4 O) '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0223(2) 0.0310(2) 0.0479(3) 0.000 0.00598(17) 0.000
F4 0.0778(13) 0.0487(11) 0.0570(12) -0.0018(9) 0.0090(10) -0.0109(10)
N1 0.0278(11) 0.0391(13) 0.0448(14) 0.0030(10) 0.0083(10) -0.0031(9)
N2 0.0281(11) 0.0368(13) 0.0475(14) -0.0015(11) 0.0040(10) -0.0010(9)
N3 0.0275(11) 0.0381(13) 0.0448(14) -0.0001(10) 0.0062(10) -0.0099(10)
N4 0.0277(11) 0.0417(14) 0.0475(14) 0.0004(11) 0.0066(10) -0.0098(10)
O1 0.0853(19) 0.0610(17) 0.0593(17) 0.0042(14) 0.0113(14) 0.0006(14)
F1 0.116(2) 0.0794(18) 0.111(2) 0.0182(16) -0.0176(18) 0.0263(16)
F3 0.213(4) 0.0793(19) 0.0679(17) 0.0148(14) -0.0277(19) -0.071(2)
F2 0.0836(18) 0.111(2) 0.149(3) 0.024(2) 0.0430(19) -0.0137(16)
C1 0.0291(13) 0.0359(15) 0.0458(17) 0.0015(12) 0.0070(12) -0.0041(11)
C20 0.0312(14) 0.0400(16) 0.0475(17) 0.0010(13) 0.0041(12) -0.0061(12)
C5 0.0324(14) 0.0400(16) 0.0439(16) 0.0014(12) 0.0059(12) -0.0049(12)
C4 0.0279(13) 0.0390(15) 0.0467(16) 0.0011(13) 0.0053(11) -0.0090(12)
C10 0.0324(14) 0.0386(16) 0.0455(16) 0.0010(12) 0.0069(12) -0.0055(12)
C11 0.0301(13) 0.0410(16) 0.0469(17) -0.0001(13) 0.0049(12) -0.0078(12)
C17 0.0335(14) 0.0378(16) 0.0471(17) 0.0010(12) 0.0052(12) -0.0057(12)
C12 0.0318(14) 0.0380(16) 0.0537(18) 0.0000(13) 0.0077(13) -0.0051(11)
C18 0.0368(15) 0.0558(19) 0.0468(18) 0.0056(14) 0.0026(13) -0.0090(13)
C6 0.0345(15) 0.0439(18) 0.067(2) 0.0002(15) 0.0106(14) -0.0020(13)
C19 0.0317(14) 0.0554(19) 0.0494(18) 0.0013(14) 0.0008(13) -0.0069(13)
C9 0.0379(15) 0.0417(17) 0.063(2) -0.0037(15) 0.0090(14) -0.0097(13)
C2 0.0416(16) 0.057(2) 0.0523(19) -0.0098(15) 0.0188(14) -0.0155(14)
C16 0.0380(16) 0.0382(16) 0.070(2) 0.0007(15) 0.0036(15) -0.0082(13)
C3 0.0459(17) 0.059(2) 0.0480(18) -0.0101(15) 0.0164(14) -0.0177(15)
C7 0.0444(17) 0.0415(19) 0.097(3) -0.0031(17) 0.0193(18) 0.0030(14)
C13 0.0341(15) 0.053(2) 0.080(3) -0.0052(17) 0.0109(16) -0.0007(14)
C15 0.0514(19) 0.0374(18) 0.091(3) -0.0019(17) 0.0063(18) -0.0010(14)
C8 0.0546(19) 0.0355(18) 0.085(3) -0.0045(16) 0.0145(18) -0.0056(14)
C14 0.0452(18) 0.045(2) 0.104(3) -0.0061(19) 0.0155(19) 0.0054(15)
B1 0.065(2) 0.051(2) 0.057(2) 0.0127(19) -0.003(2) -0.0100(19)
C21 0.298(10) 0.079(4) 0.104(5) -0.020(3) 0.031(6) -0.074(5)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.990(2) 2_655 ?
Zn1 N1 1.990(2) . ?
Zn1 N2 1.998(2) 4 ?
Zn1 N2 1.998(2) 3 ?
F4 B1 1.391(5) . ?
N1 C1 1.330(3) . ?
N1 C2 1.373(4) . ?
N2 C20 1.324(3) . ?
N2 C19 1.383(4) . ?
N3 C1 1.341(4) . ?
N3 C3 1.383(4) . ?
N3 C4 1.439(3) . ?
N4 C20 1.343(4) . ?
N4 C18 1.373(4) . ?
N4 C11 1.443(3) . ?
O1 C21 1.374(6) . ?
O1 H1A 0.82(5) . ?
F1 B1 1.362(5) . ?
F3 B1 1.347(5) . ?
F2 B1 1.393(5) . ?
C1 H1 0.9300 . ?
C20 H20 0.9300 . ?
C5 C4 1.400(4) . ?
C5 C6 1.424(4) . ?
C5 C10 1.441(4) . ?
C4 C17 1.394(4) . ?
C10 C11 1.397(4) . ?
C10 C9 1.427(4) . ?
C11 C12 1.390(4) . ?
C17 C16 1.427(4) . ?
C17 C12 1.441(4) . ?
C12 C13 1.419(4) . ?
C18 C19 1.360(4) . ?
C18 H18 0.9300 . ?
C6 C7 1.349(5) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C9 C8 1.352(5) . ?
C9 H9 0.9300 . ?
C2 C3 1.346(4) . ?
C2 H2 0.9300 . ?
C16 C15 1.351(5) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C7 C8 1.414(5) . ?
C7 H7 0.9300 . ?
C13 C14 1.356(5) . ?
C13 H13 0.9300 . ?
C15 C14 1.422(5) . ?
C15 H15 0.9300 . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 111.49(14) 2_655 . ?
N1 Zn1 N2 109.82(9) 2_655 4 ?
N1 Zn1 N2 107.01(9) . 4 ?
N1 Zn1 N2 107.01(9) 2_655 3 ?
N1 Zn1 N2 109.82(9) . 3 ?
N2 Zn1 N2 111.73(14) 4 3 ?
C1 N1 C2 106.0(2) . . ?
C1 N1 Zn1 125.1(2) . . ?
C2 N1 Zn1 128.73(18) . . ?
C20 N2 C19 106.1(2) . . ?
C20 N2 Zn1 125.5(2) . 3_445 ?
C19 N2 Zn1 128.23(18) . 3_445 ?
C1 N3 C3 107.4(2) . . ?
C1 N3 C4 125.2(2) . . ?
C3 N3 C4 127.4(2) . . ?
C20 N4 C18 108.0(2) . . ?
C20 N4 C11 126.1(2) . . ?
C18 N4 C11 125.8(2) . . ?
C21 O1 H1A 112(4) . . ?
N1 C1 N3 110.6(2) . . ?
N1 C1 H1 124.7 . . ?
N3 C1 H1 124.7 . . ?
N2 C20 N4 110.7(3) . . ?
N2 C20 H20 124.7 . . ?
N4 C20 H20 124.7 . . ?
C4 C5 C6 123.9(3) . . ?
C4 C5 C10 118.3(3) . . ?
C6 C5 C10 117.8(3) . . ?
C17 C4 C5 123.1(2) . . ?
C17 C4 N3 118.4(3) . . ?
C5 C4 N3 118.5(2) . . ?
C11 C10 C9 123.4(3) . . ?
C11 C10 C5 118.2(3) . . ?
C9 C10 C5 118.4(3) . . ?
C12 C11 C10 123.6(2) . . ?
C12 C11 N4 118.6(3) . . ?
C10 C11 N4 117.8(3) . . ?
C4 C17 C16 123.3(3) . . ?
C4 C17 C12 118.6(3) . . ?
C16 C17 C12 118.1(3) . . ?
C11 C12 C13 123.3(3) . . ?
C11 C12 C17 118.1(3) . . ?
C13 C12 C17 118.6(3) . . ?
C19 C18 N4 106.1(3) . . ?
C19 C18 H18 127.0 . . ?
N4 C18 H18 127.0 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C18 C19 N2 109.1(3) . . ?
C18 C19 H19 125.4 . . ?
N2 C19 H19 125.4 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C3 C2 N1 109.8(3) . . ?
C3 C2 H2 125.1 . . ?
N1 C2 H2 125.1 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C2 C3 N3 106.1(3) . . ?
C2 C3 H3 126.9 . . ?
N3 C3 H3 126.9 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
F3 B1 F1 109.9(4) . . ?
F3 B1 F4 110.6(3) . . ?
F1 B1 F4 109.6(3) . . ?
F3 B1 F2 112.0(4) . . ?
F1 B1 F2 105.4(3) . . ?
F4 B1 F2 109.1(4) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
_refine_diff_density_max 0.559
_refine_diff_density_min -0.460
_refine_diff_density_rms 0.052
_shelx_res_file
;
TITL sv-2-28_a.res in C2/c
sv-2-28.res
created by SHELXL-2016/6 at 19:06:09 on 18-Feb-2017
REM Old TITL SV-2-27
REM SHELXT solution in C2/c
REM R1 0.156, Rweak 0.019, Alpha 0.053, Orientation as input
REM Formula found by SHELXT: C42 B3 F2 N16 O2 Zn
CELL 0.71073 22.2863 13.1735 16.2124 90 97.265 90
ZERR 1 0.0008 0.0006 0.0006 0 0.003 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H B F N O Zn
UNIT 168 144 8 32 32 8 4
L.S. 10
PLAN 20
BOND $H
list 4
fmap 2
acta
ABIN
REM
REM
REM
WGHT 0.063600 4.579500
FVAR 0.20650
ZN1 7 0.500000 0.606348 0.250000 10.50000 0.02229 0.03096 =
0.04794 0.00000 0.00598 0.00000
F4 4 0.401095 0.479710 0.392503 11.00000 0.07780 0.04874 =
0.05696 -0.00180 0.00899 -0.01091
N1 5 0.440786 0.521337 0.178314 11.00000 0.02778 0.03911 =
0.04482 0.00303 0.00826 -0.00308
N2 5 0.047282 0.191470 0.179157 11.00000 0.02809 0.03681 =
0.04753 -0.00146 0.00399 -0.00104
N3 5 0.356879 0.439355 0.134950 11.00000 0.02755 0.03810 =
0.04475 -0.00012 0.00624 -0.00988
N4 5 0.123199 0.274621 0.137361 11.00000 0.02772 0.04174 =
0.04745 0.00041 0.00663 -0.00983
O1 6 0.369114 0.263999 0.604367 11.00000 0.08532 0.06099 =
0.05927 0.00423 0.01133 0.00065
F1 4 0.424647 0.323648 0.442812 11.00000 0.11580 0.07938 =
0.11094 0.01824 -0.01765 0.02631
F3 4 0.362715 0.340075 0.325255 11.00000 0.21290 0.07933 =
0.06787 0.01479 -0.02768 -0.07142
F2 4 0.333430 0.382281 0.450036 11.00000 0.08358 0.11063 =
0.14869 0.02426 0.04299 -0.01371
C1 1 0.387887 0.489661 0.198537 11.00000 0.02908 0.03585 =
0.04576 0.00148 0.00700 -0.00414
AFIX 43
H1 2 0.374281 0.500844 0.249686 11.00000 -1.20000
AFIX 0
C20 1 0.103001 0.225234 0.200853 11.00000 0.03120 0.04005 =
0.04750 0.00099 0.00407 -0.00614
AFIX 43
H20 2 0.125111 0.216008 0.252919 11.00000 -1.20000
AFIX 0
C5 1 0.289936 0.292195 0.126783 11.00000 0.03241 0.03999 =
0.04392 0.00135 0.00594 -0.00492
C4 1 0.297277 0.397429 0.134938 11.00000 0.02791 0.03896 =
0.04671 0.00107 0.00529 -0.00897
C10 1 0.230140 0.250598 0.126643 11.00000 0.03242 0.03856 =
0.04548 0.00103 0.00686 -0.00549
C11 1 0.182839 0.317157 0.136962 11.00000 0.03010 0.04096 =
0.04688 -0.00005 0.00493 -0.00778
C17 1 0.249469 0.463569 0.142508 11.00000 0.03348 0.03782 =
0.04708 0.00103 0.00525 -0.00569
C12 1 0.190122 0.421550 0.145878 11.00000 0.03180 0.03800 =
0.05374 0.00004 0.00773 -0.00509
C18 1 0.078267 0.272618 0.071093 11.00000 0.03676 0.05578 =
0.04684 0.00556 0.00258 -0.00904
AFIX 43
H18 2 0.079694 0.300547 0.018694 11.00000 -1.20000
AFIX 0
C6 1 0.338259 0.223407 0.119407 11.00000 0.03446 0.04391 =
0.06715 0.00018 0.01065 -0.00201
AFIX 43
H6 2 0.377548 0.248207 0.122472 11.00000 -1.20000
AFIX 0
C19 1 0.031255 0.221516 0.097613 11.00000 0.03169 0.05543 =
0.04936 0.00128 0.00075 -0.00687
AFIX 43
H19 2 -0.005763 0.208806 0.065962 11.00000 -1.20000
AFIX 0
C9 1 0.222011 0.143975 0.114457 11.00000 0.03787 0.04169 =
0.06346 -0.00375 0.00897 -0.00973
AFIX 43
H9 2 0.183558 0.116151 0.113245 11.00000 -1.20000
AFIX 0
C2 1 0.443004 0.489205 0.098201 11.00000 0.04162 0.05743 =
0.05231 -0.00979 0.01884 -0.01552
AFIX 43
H2 2 0.475086 0.500347 0.067795 11.00000 -1.20000
AFIX 0
C16 1 0.256153 0.571277 0.146201 11.00000 0.03803 0.03818 =
0.06999 0.00068 0.00360 -0.00819
AFIX 43
H16 2 0.293748 0.600021 0.141920 11.00000 -1.20000
AFIX 0
C3 1 0.391774 0.439143 0.070241 11.00000 0.04593 0.05932 =
0.04805 -0.01014 0.01639 -0.01773
AFIX 43
H3 2 0.381862 0.410253 0.017953 11.00000 -1.20000
AFIX 0
C7 1 0.328314 0.123083 0.108074 11.00000 0.04437 0.04154 =
0.09736 -0.00307 0.01932 0.00295
AFIX 43
H7 2 0.360623 0.080038 0.102462 11.00000 -1.20000
AFIX 0
C13 1 0.141972 0.488605 0.157073 11.00000 0.03409 0.05306 =
0.08038 -0.00518 0.01086 -0.00075
AFIX 43
H13 2 0.103672 0.462274 0.160670 11.00000 -1.20000
AFIX 0
C15 1 0.208756 0.632151 0.155813 11.00000 0.05144 0.03742 =
0.09136 -0.00191 0.00628 -0.00097
AFIX 43
H15 2 0.214118 0.702155 0.157998 11.00000 -1.20000
AFIX 0
C8 1 0.269267 0.082681 0.104638 11.00000 0.05464 0.03547 =
0.08506 -0.00449 0.01453 -0.00560
AFIX 43
H8 2 0.262895 0.013589 0.095577 11.00000 -1.20000
AFIX 0
C14 1 0.150775 0.590391 0.162625 11.00000 0.04517 0.04522 =
0.10414 -0.00611 0.01547 0.00539
AFIX 43
H14 2 0.118792 0.632966 0.170911 11.00000 -1.20000
AFIX 0
B1 3 0.380170 0.381176 0.400512 11.00000 0.06540 0.05072 =
0.05701 0.01270 -0.00279 -0.01002
C21 1 0.339541 0.174032 0.584797 11.00000 0.29777 0.07890 =
0.10417 -0.02010 0.03086 -0.07383
AFIX 137
H21A 2 0.299494 0.187804 0.557863 11.00000 -1.50000
H21B 2 0.337076 0.135927 0.634730 11.00000 -1.50000
H21C 2 0.361386 0.135489 0.548121 11.00000 -1.50000
AFIX 0
H1A 2 0.370563 0.299494 0.563209 11.00000 0.10675
HKLF 4
REM sv-2-28_a.res in C2/c
REM R1 = 0.0473 for 3419 Fo > 4sig(Fo) and 0.0607 for all 4199 data
REM 290 parameters refined using 0 restraints
END
WGHT 0.0585 5.3362
REM Highest difference peak 0.559, deepest hole -0.460, 1-sigma level 0.052
Q1 1 0.3279 0.3966 0.3614 11.00000 0.05 0.56
Q2 1 0.4186 0.3427 0.3315 11.00000 0.05 0.33
Q3 1 0.0505 0.1318 0.2168 11.00000 0.05 0.26
Q4 1 0.0124 0.2031 0.2184 11.00000 0.05 0.24
Q5 1 0.5373 0.5383 0.2224 11.00000 0.05 0.23
Q6 1 0.4370 0.5925 0.2319 11.00000 0.05 0.22
Q7 1 0.4918 0.5222 0.1939 11.00000 0.05 0.21
Q8 1 0.4143 0.5226 0.1916 11.00000 0.05 0.20
Q9 1 0.4024 0.3132 0.3909 11.00000 0.05 0.20
Q10 1 0.1532 0.2996 0.1295 11.00000 0.05 0.19
Q11 1 0.2599 0.2668 0.1183 11.00000 0.05 0.19
Q12 1 0.4435 0.4478 0.3862 11.00000 0.05 0.19
Q13 1 0.3919 0.1785 0.5959 11.00000 0.05 0.19
Q14 1 0.4467 0.6271 0.1823 11.00000 0.05 0.19
Q15 1 0.0988 0.1222 0.2169 11.00000 0.05 0.18
Q16 1 0.0497 0.2357 0.2008 11.00000 0.05 0.17
Q17 1 0.1397 0.1156 0.2039 11.00000 0.05 0.16
Q18 1 0.4202 0.5449 0.3246 11.00000 0.05 0.16
Q19 1 0.3696 0.3262 0.4523 11.00000 0.05 0.16
Q20 1 0.3828 0.3320 0.4666 11.00000 0.05 0.16
;
_shelx_res_checksum 2774
_shelx_fab_file
;
-26 0 2 -1.7073 0.0000
-26 0 4 0.6178 0.0000
-26 0 6 1.6677 0.0000
-26 2 1 0.0319 0.0000
-26 2 2 -1.0922 0.0000
-26 2 3 0.1484 0.0000
-26 2 4 -0.4689 0.0000
-26 2 5 0.7440 0.0000
-25 1 1 0.5282 0.0000
-25 1 2 1.8523 0.0000
-25 1 3 -0.8591 0.0000
-25 1 4 -0.0822 0.0000
-25 1 5 -0.5674 0.0000
-25 1 6 -1.1959 0.0000
-25 1 7 1.4672 0.0000
-25 1 8 -1.0022 0.0000
-25 3 1 0.0144 0.0000
-25 3 2 0.7966 0.0000
-25 3 3 -0.5198 0.0000
-25 3 4 0.3464 0.0000
-25 3 5 0.6341 0.0000
-25 3 6 0.4625 0.0000
-25 3 7 -0.5447 0.0000
-25 5 1 0.1713 0.0000
-25 5 2 -0.7097 0.0000
-25 5 3 -0.3428 0.0000
-25 5 4 0.5529 0.0000
-24 0 2 -3.5170 0.0000
-24 0 4 1.4790 0.0000
-24 0 6 2.1821 0.0000
-24 0 8 0.3290 0.0000
-24 0 10 -0.4017 0.0000
-24 2 1 -1.1205 0.0000
-24 2 2 -0.6967 0.0000
-24 2 3 0.9169 0.0000
-24 2 4 -0.5520 0.0000
-24 2 5 0.6563 0.0000
-24 2 6 -1.2423 0.0000
-24 2 7 -1.0770 0.0000
-24 2 8 1.8688 0.0000
-24 2 9 1.1530 0.0000
-24 2 10 -0.2619 0.0000
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16 2 1 1.7280 0.0000
16 2 2 3.8982 0.0000
16 2 3 -6.0605 0.0000
16 2 4 3.8737 0.0000
16 2 5 2.0197 0.0000
16 2 6 0.0020 0.0000
16 2 7 -1.1627 0.0000
16 2 8 -1.7670 0.0000
16 2 9 -0.1330 0.0000
16 2 10 1.6315 0.0000
16 2 11 0.5264 0.0000
16 2 12 -1.3455 0.0000
16 2 13 0.5540 0.0000
16 4 0 1.5824 0.0000
16 4 1 2.5042 0.0000
16 4 2 -0.3149 0.0000
16 4 3 1.4556 0.0000
16 4 4 4.3584 0.0000
16 4 5 -3.1242 0.0000
16 4 6 -0.5115 0.0000
16 4 7 1.0566 0.0000
16 4 8 0.7512 0.0000
16 4 9 -0.5591 0.0000
16 4 10 0.5302 0.0000
16 4 11 3.1124 0.0000
16 4 12 -2.2131 0.0000
16 4 13 0.1732 0.0000
16 6 0 -1.7462 0.0000
16 6 1 0.7239 0.0000
16 6 2 3.4094 0.0000
16 6 3 -1.0297 0.0000
16 6 4 0.2473 0.0000
16 6 5 0.4396 0.0000
16 6 6 1.7458 0.0000
16 6 7 -1.1072 0.0000
16 6 8 -0.7877 0.0000
16 6 9 1.6086 0.0000
16 6 10 -1.0519 0.0000
16 6 11 -0.3246 0.0000
16 8 0 0.0388 0.0000
16 8 1 -0.5479 0.0000
16 8 2 1.3083 0.0000
16 8 3 1.3306 0.0000
16 8 4 1.5715 0.0000
16 8 5 -3.4897 0.0000
16 8 6 0.0065 0.0000
16 8 7 0.6607 0.0000
16 8 8 -0.5688 0.0000
16 8 9 -0.1416 0.0000
16 8 10 -0.4541 0.0000
16 10 0 0.3560 0.0000
16 10 1 -0.1638 0.0000
16 10 2 0.2405 0.0000
16 10 3 -2.1954 0.0000
16 10 4 -1.7929 0.0000
16 10 5 -0.4792 0.0000
16 10 6 0.5173 0.0000
16 10 7 -1.6751 0.0000
16 12 0 0.4892 0.0000
16 12 1 -0.5287 0.0000
16 12 2 -0.6818 0.0000
16 12 3 -0.2469 0.0000
17 1 0 -1.1760 0.0000
17 1 1 -0.2443 0.0000
17 1 2 -3.5086 0.0000
17 1 3 4.9495 0.0000
17 1 4 -0.7064 0.0000
17 1 5 -0.8381 0.0000
17 1 6 1.2191 0.0000
17 1 7 -2.0270 0.0000
17 1 8 0.5492 0.0000
17 1 9 2.6809 0.0000
17 1 10 -0.9771 0.0000
17 1 11 -0.2844 0.0000
17 1 12 2.2079 0.0000
17 1 13 -0.9286 0.0000
17 3 0 5.1484 0.0000
17 3 1 -4.6852 0.0000
17 3 2 -0.2341 0.0000
17 3 3 2.5037 0.0000
17 3 4 -6.2221 0.0000
17 3 5 0.0773 0.0000
17 3 6 1.2618 0.0000
17 3 7 1.6480 0.0000
17 3 8 -1.1717 0.0000
17 3 9 -0.7160 0.0000
17 3 10 -0.4444 0.0000
17 3 11 -1.8732 0.0000
17 3 12 1.4125 0.0000
17 5 0 -0.9980 0.0000
17 5 1 0.0594 0.0000
17 5 2 -2.1614 0.0000
17 5 3 -1.2424 0.0000
17 5 4 -0.5786 0.0000
17 5 5 2.5565 0.0000
17 5 6 -2.0783 0.0000
17 5 7 -0.5616 0.0000
17 5 8 1.4319 0.0000
17 5 9 -0.1520 0.0000
17 5 10 -1.2753 0.0000
17 5 11 -1.1456 0.0000
17 7 0 1.9980 0.0000
17 7 1 -0.5730 0.0000
17 7 2 -1.8656 0.0000
17 7 3 0.3680 0.0000
17 7 4 -1.9306 0.0000
17 7 5 0.3621 0.0000
17 7 6 0.1631 0.0000
17 7 7 0.5652 0.0000
17 7 8 -0.0551 0.0000
17 7 9 -0.1323 0.0000
17 7 10 1.2761 0.0000
17 9 0 -0.1578 0.0000
17 9 1 1.9067 0.0000
17 9 2 -1.3019 0.0000
17 9 3 -0.2316 0.0000
17 9 4 1.6969 0.0000
17 9 5 2.2276 0.0000
17 9 6 -1.8516 0.0000
17 9 7 0.7912 0.0000
17 9 8 1.2533 0.0000
17 11 0 -0.8881 0.0000
17 11 1 -0.1846 0.0000
17 11 2 1.4505 0.0000
17 11 3 1.6445 0.0000
17 11 4 0.9546 0.0000
18 0 0 4.1878 0.0000
18 0 2 3.7277 0.0000
18 0 4 -0.5785 0.0000
18 0 6 -3.4985 0.0000
18 0 8 1.8143 0.0000
18 0 10 -0.6015 0.0000
18 0 12 -2.3416 0.0000
18 2 0 -5.2795 0.0000
18 2 1 2.0700 0.0000
18 2 2 0.9684 0.0000
18 2 3 -4.5065 0.0000
18 2 4 3.6203 0.0000
18 2 5 1.1635 0.0000
18 2 6 0.3710 0.0000
18 2 7 -0.2133 0.0000
18 2 8 -2.1112 0.0000
18 2 9 -0.4006 0.0000
18 2 10 2.2731 0.0000
18 2 11 0.7212 0.0000
18 2 12 -1.4871 0.0000
18 4 0 0.9003 0.0000
18 4 1 2.2615 0.0000
18 4 2 -0.6469 0.0000
18 4 3 1.5201 0.0000
18 4 4 4.3447 0.0000
18 4 5 -3.2439 0.0000
18 4 6 -0.7872 0.0000
18 4 7 0.5818 0.0000
18 4 8 1.1222 0.0000
18 4 9 -1.5637 0.0000
18 4 10 0.6484 0.0000
18 4 11 2.6960 0.0000
18 6 0 -1.5125 0.0000
18 6 1 0.6586 0.0000
18 6 2 2.5039 0.0000
18 6 3 -0.9638 0.0000
18 6 4 0.2509 0.0000
18 6 5 -0.0260 0.0000
18 6 6 1.5404 0.0000
18 6 7 -1.2363 0.0000
18 6 8 -0.6690 0.0000
18 6 9 1.1250 0.0000
18 6 10 -0.6447 0.0000
18 8 0 -0.9839 0.0000
18 8 1 -1.3359 0.0000
18 8 2 0.8550 0.0000
18 8 3 1.0222 0.0000
18 8 4 0.6167 0.0000
18 8 5 -1.9648 0.0000
18 8 6 0.7327 0.0000
18 8 7 0.0552 0.0000
18 8 8 -1.2332 0.0000
18 10 0 -0.1303 0.0000
18 10 1 -0.0683 0.0000
18 10 2 0.0903 0.0000
18 10 3 -2.4567 0.0000
18 10 4 -1.8271 0.0000
18 10 5 0.3093 0.0000
19 1 0 -0.8180 0.0000
19 1 1 -1.2659 0.0000
19 1 2 -1.4815 0.0000
19 1 3 3.5035 0.0000
19 1 4 -0.8663 0.0000
19 1 5 0.0846 0.0000
19 1 6 1.4235 0.0000
19 1 7 -3.0295 0.0000
19 1 8 1.0636 0.0000
19 1 9 2.6271 0.0000
19 1 10 -1.0006 0.0000
19 1 11 -0.7362 0.0000
19 3 0 3.7802 0.0000
19 3 1 -3.7403 0.0000
19 3 2 1.0337 0.0000
19 3 3 1.3001 0.0000
19 3 4 -5.2740 0.0000
19 3 5 0.0667 0.0000
19 3 6 1.2935 0.0000
19 3 7 1.5745 0.0000
19 3 8 -0.9794 0.0000
19 3 9 -0.2158 0.0000
19 3 10 -0.5663 0.0000
19 3 11 -1.0562 0.0000
19 5 0 -0.5131 0.0000
19 5 1 -0.4677 0.0000
19 5 2 -1.7377 0.0000
19 5 3 -1.1200 0.0000
19 5 4 -0.3545 0.0000
19 5 5 2.5398 0.0000
19 5 6 -1.4126 0.0000
19 5 7 0.1634 0.0000
19 5 8 1.2773 0.0000
19 5 9 0.4262 0.0000
19 5 10 -1.2450 0.0000
19 7 0 2.3176 0.0000
19 7 1 0.1562 0.0000
19 7 2 -0.8284 0.0000
19 7 3 0.3508 0.0000
19 7 4 -1.2527 0.0000
19 7 5 -0.0166 0.0000
19 7 6 -0.3957 0.0000
19 7 7 0.1956 0.0000
19 7 8 0.6459 0.0000
19 9 0 0.2664 0.0000
19 9 1 1.5522 0.0000
19 9 2 -0.8788 0.0000
19 9 3 0.5891 0.0000
19 9 4 1.8780 0.0000
19 9 5 0.6941 0.0000
20 0 0 2.5827 0.0000
20 0 2 2.2972 0.0000
20 0 4 0.0782 0.0000
20 0 6 -3.4131 0.0000
20 0 8 1.1733 0.0000
20 0 10 -0.6800 0.0000
20 2 0 -3.4644 0.0000
20 2 1 2.2371 0.0000
20 2 2 -0.3565 0.0000
20 2 3 -2.7499 0.0000
20 2 4 2.5816 0.0000
20 2 5 0.8418 0.0000
20 2 6 0.5447 0.0000
20 2 7 0.3788 0.0000
20 2 8 -2.3627 0.0000
20 2 9 -0.2708 0.0000
20 2 10 2.0244 0.0000
20 4 0 0.1277 0.0000
20 4 1 1.7456 0.0000
20 4 2 -0.7571 0.0000
20 4 3 2.1011 0.0000
20 4 4 3.1109 0.0000
20 4 5 -2.7295 0.0000
20 4 6 -1.1090 0.0000
20 4 7 0.1187 0.0000
20 4 8 0.5893 0.0000
20 4 9 -1.7953 0.0000
20 6 0 -1.2974 0.0000
20 6 1 0.5202 0.0000
20 6 2 1.1092 0.0000
20 6 3 -0.8163 0.0000
20 6 4 0.1176 0.0000
20 6 5 0.0010 0.0000
20 6 6 0.8739 0.0000
20 6 7 -0.7848 0.0000
20 6 8 -0.5798 0.0000
20 8 0 -1.0968 0.0000
20 8 1 -0.9319 0.0000
20 8 2 0.0819 0.0000
20 8 3 0.1754 0.0000
20 8 4 -0.0476 0.0000
20 8 5 -0.4589 0.0000
20 8 6 0.7876 0.0000
20 10 0 -0.1830 0.0000
20 10 1 0.1694 0.0000
21 1 0 -0.5230 0.0000
21 1 1 -1.5614 0.0000
21 1 2 -0.7876 0.0000
21 1 3 2.1567 0.0000
21 1 4 -0.7891 0.0000
21 1 5 0.2773 0.0000
21 1 6 0.8878 0.0000
21 1 7 -2.8085 0.0000
21 1 8 1.1059 0.0000
21 1 9 1.5992 0.0000
21 3 0 2.8813 0.0000
21 3 1 -2.8843 0.0000
21 3 2 1.5272 0.0000
21 3 3 0.0649 0.0000
21 3 4 -3.6295 0.0000
21 3 5 -0.3234 0.0000
21 3 6 1.2014 0.0000
21 3 7 1.1572 0.0000
21 3 8 -0.2931 0.0000
21 3 9 -0.1308 0.0000
21 5 0 0.0979 0.0000
21 5 1 -0.5139 0.0000
21 5 2 -1.0323 0.0000
21 5 3 -1.2213 0.0000
21 5 4 0.2990 0.0000
21 5 5 1.6449 0.0000
21 5 6 -0.6190 0.0000
21 5 7 0.4077 0.0000
21 5 8 1.1399 0.0000
21 7 0 1.7702 0.0000
21 7 1 0.0865 0.0000
21 7 2 0.4445 0.0000
21 7 3 0.3957 0.0000
21 7 4 -0.6343 0.0000
21 7 5 -0.3875 0.0000
21 7 6 -0.4267 0.0000
21 9 0 -0.0967 0.0000
21 9 1 0.6175 0.0000
21 9 2 -0.1580 0.0000
22 0 0 1.4471 0.0000
22 0 2 1.8432 0.0000
22 0 4 0.5083 0.0000
22 0 6 -1.8943 0.0000
22 0 8 0.6605 0.0000
22 2 0 -2.5256 0.0000
22 2 1 2.1686 0.0000
22 2 2 -0.5811 0.0000
22 2 3 -1.6023 0.0000
22 2 4 1.6423 0.0000
22 2 5 0.9589 0.0000
22 2 6 0.5980 0.0000
22 2 7 0.5323 0.0000
22 2 8 -1.6127 0.0000
22 4 0 -0.5072 0.0000
22 4 1 0.9145 0.0000
22 4 2 -0.8486 0.0000
22 4 3 2.5528 0.0000
22 4 4 1.5349 0.0000
22 4 5 -1.5198 0.0000
22 4 6 -0.9622 0.0000
22 4 7 -0.0487 0.0000
22 6 0 -0.6635 0.0000
22 6 1 0.5946 0.0000
22 6 2 -0.2539 0.0000
22 6 3 -0.5610 0.0000
22 6 4 -0.0497 0.0000
22 6 5 0.3044 0.0000
22 8 0 -0.3857 0.0000
22 8 1 0.0117 0.0000
22 8 2 -0.6799 0.0000
23 1 0 0.0123 0.0000
23 1 1 -1.4478 0.0000
23 1 2 -0.7929 0.0000
23 1 3 1.5146 0.0000
23 1 4 -0.7974 0.0000
23 1 5 -0.0288 0.0000
23 1 6 0.0064 0.0000
23 1 7 -1.6596 0.0000
23 3 0 2.1671 0.0000
23 3 1 -2.0005 0.0000
23 3 2 1.6159 0.0000
23 3 3 -0.5080 0.0000
23 3 4 -2.1282 0.0000
23 3 5 -0.7346 0.0000
23 3 6 0.6988 0.0000
23 5 0 0.3133 0.0000
23 5 1 -0.3284 0.0000
23 5 2 -0.4217 0.0000
23 5 3 -1.2117 0.0000
23 5 4 0.7807 0.0000
23 5 5 0.4794 0.0000
23 7 0 0.5326 0.0000
23 7 1 -0.3166 0.0000
23 7 2 1.2015 0.0000
24 0 0 0.5205 0.0000
24 0 2 1.6274 0.0000
24 0 4 0.6255 0.0000
24 0 6 -0.1538 0.0000
24 2 0 -1.9056 0.0000
24 2 1 1.7894 0.0000
24 2 2 -0.5621 0.0000
24 2 3 -1.2275 0.0000
24 2 4 1.1204 0.0000
24 2 5 0.8382 0.0000
24 4 0 -0.6120 0.0000
24 4 1 0.2223 0.0000
24 4 2 -0.8010 0.0000
24 4 3 2.2757 0.0000
24 4 4 0.4007 0.0000
24 6 0 0.2150 0.0000
24 6 1 0.6033 0.0000
25 1 0 0.3070 0.0000
25 1 1 -1.0763 0.0000
25 1 2 -0.6024 0.0000
25 1 3 1.3309 0.0000
25 1 4 -0.7110 0.0000
25 3 0 1.4294 0.0000
25 3 1 -1.2292 0.0000
25 3 2 1.3882 0.0000
25 3 3 -0.3698 0.0000
26 0 0 0.1174 0.0000
26 2 0 -1.1941 0.0000
0 0 0 0.0 0.0
;
_shelx_fab_checksum 31382
_exptl_crystal_preparation ', Luminescent'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_sv-2-rem_tw
_database_code_depnum_ccdc_archive 'CCDC 1549456'
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2016/6
_shelx_SHELXL_version_number 2016/6
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C44 H28 F6 N8 O4 Zn, 2(C4 H8 O2)'
_chemical_formula_sum 'C52 H44 F6 N8 O8 Zn'
_chemical_formula_weight 1088.32
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/n'
_space_group_name_Hall '-P 2yn'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 13.6068(5)
_cell_length_b 18.0054(5)
_cell_length_c 20.3919(7)
_cell_angle_alpha 90
_cell_angle_beta 96.256(3)
_cell_angle_gamma 90
_cell_volume 4966.2(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 45392
_cell_measurement_theta_min 1.13
_cell_measurement_theta_max 25.55
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.456
_exptl_crystal_F_000 2240
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.520
_exptl_crystal_size_mid 0.253
_exptl_crystal_size_min 0.120
_exptl_absorpt_coefficient_mu 0.581
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_type integration
_exptl_absorpt_correction_T_min 0.8140
_exptl_absorpt_correction_T_max 0.9850
_exptl_absorpt_process_details ?
_exptl_absorpt_special_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_diffrn_ambient_temperature 200(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type 'STOE IPDS 2'
_diffrn_measurement_method 'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number 8867
_diffrn_reflns_av_unetI/netI 0.0658
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -3
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_theta_min 1.513
_diffrn_reflns_theta_max 25.344
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total 8867
_reflns_number_gt 6676
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'STOE X-AREA'
_computing_cell_refinement 'STOE X-AREA'
_computing_data_reduction 'STOE X-RED'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details 'Refined as a 2-component twin., Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+9.8151P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 8867
_refine_ls_number_parameters 714
_refine_ls_number_restraints 105
_refine_ls_R_factor_all 0.1085
_refine_ls_R_factor_gt 0.0838
_refine_ls_wR_factor_ref 0.1664
_refine_ls_wR_factor_gt 0.1493
_refine_ls_goodness_of_fit_ref 1.037
_refine_ls_restrained_S_all 1.040
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49413(4) 0.23668(3) 0.25977(2) 0.03169(15) Uani 1 1 d . . . . .
F1 F 0.7702(4) 0.0597(3) 0.3182(2) 0.1054(17) Uani 1 1 d . . . . .
F2 F 0.8477(3) 0.0861(3) 0.2373(3) 0.1001(15) Uani 1 1 d . . . . .
F3 F 0.7020(4) 0.0463(2) 0.2209(2) 0.0948(15) Uani 1 1 d . . . . .
O1 O 0.6302(3) 0.1744(2) 0.25972(18) 0.0471(9) Uani 1 1 d . . . . .
O2 O 0.3555(3) 0.2989(2) 0.26254(19) 0.0506(9) Uani 1 1 d . U . . .
O3 O 0.7827(4) 0.2197(3) 0.2676(4) 0.121(3) Uani 1 1 d . . . . .
N1 N 0.4385(3) 0.1608(2) 0.18602(19) 0.0354(9) Uani 1 1 d . . . . .
N2 N 0.4444(3) 0.1623(2) 0.33213(19) 0.0374(9) Uani 1 1 d . . . . .
N3 N 0.5538(3) 0.3118(2) 0.33262(19) 0.0352(9) Uani 1 1 d . . . . .
N4 N 0.0338(3) 0.1838(2) 0.68745(19) 0.0359(9) Uani 1 1 d . . . . .
N5 N 0.4343(3) 0.0792(2) 0.1059(2) 0.0388(10) Uani 1 1 d . . . . .
N6 N 0.3609(3) 0.1158(2) 0.4090(2) 0.0396(10) Uani 1 1 d . . . . .
N7 N 0.5638(3) 0.3997(2) 0.4075(2) 0.0390(10) Uani 1 1 d . . . . .
N8 N 0.1084(3) 0.1287(2) 0.6104(2) 0.0398(10) Uani 1 1 d . . . . .
C1 C 0.4901(4) 0.1269(3) 0.1441(2) 0.0378(11) Uani 1 1 d . . . . .
H1 H 0.556989 0.134993 0.141270 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3410(4) 0.0826(4) 0.1256(3) 0.0629(19) Uani 1 1 d . . . . .
H2 H 0.286125 0.055140 0.108634 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3443(4) 0.1334(3) 0.1744(3) 0.0537(16) Uani 1 1 d . . . . .
H3 H 0.291124 0.147578 0.196569 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4666(4) 0.0378(3) 0.0519(2) 0.0385(11) Uani 1 1 d . . . . .
C5 C 0.4553(4) 0.0712(3) -0.0104(2) 0.0381(11) Uani 1 1 d . . . . .
C6 C 0.4122(4) 0.1428(3) -0.0224(3) 0.0490(14) Uani 1 1 d . . . . .
H6 H 0.389752 0.169244 0.012175 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4036(5) 0.1724(3) -0.0833(3) 0.0586(16) Uani 1 1 d . . . . .
H7 H 0.375713 0.219284 -0.090154 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4363(5) 0.1333(4) -0.1371(3) 0.0617(16) Uani 1 1 d . . . . .
H8 H 0.428889 0.154345 -0.178960 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4783(5) 0.0651(3) -0.1279(3) 0.0520(14) Uani 1 1 d . . . . .
H9 H 0.499629 0.040159 -0.163692 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4902(4) 0.0314(3) -0.0648(2) 0.0390(11) Uani 1 1 d . . . . .
C11 C 0.3814(4) 0.1771(3) 0.3749(2) 0.0427(13) Uani 1 1 d . . . . .
H11 H 0.354469 0.223780 0.380870 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4643(4) 0.0877(3) 0.3388(3) 0.0417(12) Uani 1 1 d . . . . .
H12 H 0.506607 0.061140 0.314596 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4129(4) 0.0586(3) 0.3860(3) 0.0465(13) Uani 1 1 d . . . . .
H13 H 0.413006 0.009375 0.399815 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2960(4) 0.1137(3) 0.4603(2) 0.0377(11) Uani 1 1 d . . . . .
C15 C 0.1946(4) 0.1160(3) 0.4422(2) 0.0408(12) Uani 1 1 d . . . . .
C16 C 0.1508(5) 0.1171(4) 0.3756(3) 0.0553(15) Uani 1 1 d . . . . .
H16 H 0.191126 0.112633 0.341792 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0518(5) 0.1246(4) 0.3601(3) 0.0632(18) Uani 1 1 d . . . . .
H17 H 0.025338 0.126244 0.316135 0.076 Uiso 1 1 calc R U . . .
C18 C -0.0114(5) 0.1300(4) 0.4107(3) 0.0583(16) Uani 1 1 d . . . . .
H18 H -0.079192 0.135351 0.399713 0.070 Uiso 1 1 calc R U . . .
C19 C 0.0264(4) 0.1273(3) 0.4751(3) 0.0517(14) Uani 1 1 d . . . . .
H19 H -0.016087 0.130513 0.507786 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1294(4) 0.1198(3) 0.4935(2) 0.0433(12) Uani 1 1 d . . . . .
C21 C 0.1720(4) 0.1193(3) 0.5592(3) 0.0409(12) Uani 1 1 d . . . . .
C22 C 0.2735(4) 0.1151(3) 0.5770(2) 0.0425(13) Uani 1 1 d . . . . .
C23 C 0.3169(5) 0.1154(3) 0.6439(3) 0.0501(14) Uani 1 1 d . . . . .
H23 H 0.276371 0.114364 0.677777 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4158(5) 0.1173(4) 0.6588(3) 0.0668(18) Uani 1 1 d . . . . .
H24 H 0.442330 0.117734 0.702817 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4804(5) 0.1185(4) 0.6082(3) 0.0593(16) Uani 1 1 d . . . . .
H25 H 0.548464 0.121416 0.619322 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4426(4) 0.1154(3) 0.5442(3) 0.0516(14) Uani 1 1 d . . . . .
H26 H 0.485323 0.114533 0.511525 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3386(4) 0.1134(3) 0.5257(3) 0.0419(12) Uani 1 1 d . . . . .
C28 C 0.0955(4) 0.1929(3) 0.6427(2) 0.0376(11) Uani 1 1 d . . . . .
H28 H 0.126189 0.237527 0.634425 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0064(4) 0.1103(3) 0.6839(3) 0.0437(13) Uani 1 1 d . . . . .
H29 H -0.037361 0.087911 0.709867 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0525(4) 0.0756(3) 0.6372(3) 0.0471(13) Uani 1 1 d . . . . .
H30 H 0.047364 0.025678 0.625495 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5032(4) 0.3519(3) 0.3719(2) 0.0349(11) Uani 1 1 d . . . . .
H31 H 0.435655 0.347715 0.374497 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6501(4) 0.3351(3) 0.3442(3) 0.0444(13) Uani 1 1 d . . . . .
H32 H 0.702585 0.316339 0.323621 0.053 Uiso 1 1 calc R U . . .
C33 C 0.6569(4) 0.3895(3) 0.3898(3) 0.0542(15) Uani 1 1 d . . . . .
H33 H 0.713819 0.414998 0.406096 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4864(4) 0.5170(3) 0.4316(2) 0.0371(11) Uani 1 1 d . . . . .
C35 C 0.5321(4) 0.4513(3) 0.4549(2) 0.0369(11) Uani 1 1 d . . . . .
C36 C 0.5474(4) 0.4324(3) 0.5212(2) 0.0393(11) Uani 1 1 d . . . . .
C37 C 0.5911(5) 0.3638(3) 0.5447(3) 0.0508(14) Uani 1 1 d . . . . .
H37 H 0.612639 0.330140 0.514789 0.061 Uiso 1 1 calc R U . . .
C38 C 0.6015(5) 0.3469(3) 0.6099(3) 0.0574(16) Uani 1 1 d . . . . .
H38 H 0.629043 0.301687 0.624116 0.069 Uiso 1 1 calc R U . . .
C39 C 0.5705(5) 0.3985(3) 0.6567(3) 0.0541(14) Uani 1 1 d . . . . .
H39 H 0.579077 0.387031 0.701445 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5292(4) 0.4632(3) 0.6367(3) 0.0479(13) Uani 1 1 d . . . . .
H40 H 0.510032 0.496180 0.668003 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2661(4) 0.3062(4) 0.2510(3) 0.0636(17) Uani 1 1 d . U . . .
C42 C 0.2242(6) 0.3769(6) 0.2713(4) 0.095(2) Uani 1 1 d . U . . .
C43 C 0.7206(4) 0.1694(3) 0.2630(3) 0.0522(14) Uani 1 1 d . . . . .
C44 C 0.7592(5) 0.0907(4) 0.2590(3) 0.0595(16) Uani 1 1 d . . . . .
F4A F 0.2818(8) 0.4386(5) 0.2568(8) 0.159(5) Uani 0.659(11) 1 d . U P A 1
F5A F 0.140(2) 0.4066(14) 0.2435(11) 0.107(7) Uani 0.341(11) 1 d . U P A 1
F6A F 0.200(2) 0.348(2) 0.3351(10) 0.180(9) Uani 0.341(11) 1 d . U P A 1
O4B O 0.2075(6) 0.2493(8) 0.2396(9) 0.140(7) Uani 0.659(11) 1 d . . P A 1
F4B F 0.2496(11) 0.4008(7) 0.3280(6) 0.136(5) Uani 0.659(11) 1 d . U P A 2
F5B F 0.192(2) 0.4025(18) 0.2152(11) 0.177(8) Uani 0.341(11) 1 d . U P A 2
F6B F 0.1314(11) 0.3762(13) 0.2685(11) 0.188(7) Uani 0.659(11) 1 d . U P A 2
O4A O 0.2149(18) 0.2897(10) 0.1963(9) 0.095(7) Uani 0.341(11) 1 d . . P A 2
O5 O 0.1896(3) 0.4319(2) 0.0317(2) 0.0618(11) Uani 1 1 d . . . . .
O6 O 0.2884(4) 0.3044(3) -0.0052(3) 0.0814(15) Uani 1 1 d . . . . .
C49 C 0.2837(6) 0.3224(4) 0.0612(4) 0.079(2) Uani 1 1 d . . . . .
H49A H 0.342864 0.304699 0.087320 0.094 Uiso 1 1 calc R U . . .
H49B H 0.227229 0.297736 0.076763 0.094 Uiso 1 1 calc R U . . .
C50 C 0.2745(5) 0.4043(4) 0.0701(3) 0.0657(18) Uani 1 1 d . . . . .
H50A H 0.270203 0.415252 0.116287 0.079 Uiso 1 1 calc R U . . .
H50B H 0.332898 0.428783 0.057149 0.079 Uiso 1 1 calc R U . . .
C51 C 0.1959(6) 0.4138(4) -0.0353(3) 0.0638(17) Uani 1 1 d . . . . .
H51A H 0.253672 0.437520 -0.049897 0.077 Uiso 1 1 calc R U . . .
H51B H 0.137953 0.432621 -0.062026 0.077 Uiso 1 1 calc R U . . .
C52 C 0.2027(6) 0.3323(4) -0.0446(4) 0.074(2) Uani 1 1 d . . . . .
H52A H 0.143850 0.308413 -0.031776 0.089 Uiso 1 1 calc R U . . .
H52B H 0.207275 0.321275 -0.090747 0.089 Uiso 1 1 calc R U . . .
O7 O 0.3269(4) 0.3580(4) 0.4808(3) 0.108(2) Uani 1 1 d . . . . .
O8 O 0.2237(4) 0.3487(3) 0.5921(3) 0.0985(19) Uani 1 1 d . . . . .
C45 C 0.3152(6) 0.3140(4) 0.5901(4) 0.082(2) Uani 1 1 d . . . . .
H45A H 0.317844 0.268854 0.616267 0.098 Uiso 1 1 calc R U . . .
H45B H 0.367782 0.346642 0.608610 0.098 Uiso 1 1 calc R U . . .
C46 C 0.3292(7) 0.2956(5) 0.5199(4) 0.092(3) Uani 1 1 d . . . . .
H46A H 0.392213 0.270708 0.518809 0.110 Uiso 1 1 calc R U . . .
H46B H 0.277523 0.261750 0.502338 0.110 Uiso 1 1 calc R U . . .
C47 C 0.2382(8) 0.3976(6) 0.4849(5) 0.128(5) Uani 1 1 d . . . . .
H47A H 0.182261 0.367966 0.466723 0.154 Uiso 1 1 calc R U . . .
H47B H 0.238839 0.443199 0.459675 0.154 Uiso 1 1 calc R U . . .
C48 C 0.2288(8) 0.4154(5) 0.5569(5) 0.119(4) Uani 1 1 d . . . . .
H48A H 0.285453 0.444192 0.575355 0.143 Uiso 1 1 calc R U . . .
H48B H 0.169648 0.444619 0.560231 0.143 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0346(3) 0.0317(3) 0.0303(3) -0.0063(2) 0.0100(2) -0.0052(2)
F1 0.135(5) 0.105(4) 0.075(3) 0.021(2) 0.004(3) 0.045(3)
F2 0.068(3) 0.106(4) 0.132(4) -0.017(3) 0.033(3) 0.034(3)
F3 0.096(3) 0.059(2) 0.121(4) -0.036(2) -0.030(3) 0.015(2)
O1 0.034(2) 0.055(2) 0.051(2) -0.0113(18) 0.0044(17) 0.0090(17)
O2 0.036(2) 0.057(2) 0.061(2) -0.0069(19) 0.0115(18) 0.0062(17)
O3 0.053(3) 0.087(4) 0.231(8) -0.078(5) 0.047(4) -0.028(3)
N1 0.036(2) 0.038(2) 0.034(2) -0.0099(17) 0.0112(17) -0.0031(18)
N2 0.044(3) 0.033(2) 0.038(2) -0.0043(17) 0.0164(19) -0.0065(19)
N3 0.037(2) 0.033(2) 0.037(2) -0.0065(17) 0.0091(17) -0.0006(18)
N4 0.035(2) 0.038(2) 0.037(2) 0.0022(17) 0.0118(18) 0.0037(18)
N5 0.032(2) 0.043(2) 0.042(2) -0.0243(19) 0.0078(18) -0.0016(19)
N6 0.042(2) 0.039(2) 0.041(2) 0.0006(18) 0.020(2) -0.001(2)
N7 0.037(2) 0.035(2) 0.044(2) -0.0183(18) 0.0029(19) -0.0005(18)
N8 0.045(3) 0.036(2) 0.042(2) -0.0041(18) 0.022(2) -0.0001(19)
C1 0.034(3) 0.044(3) 0.036(2) -0.015(2) 0.009(2) -0.004(2)
C2 0.038(3) 0.078(4) 0.076(4) -0.048(4) 0.020(3) -0.015(3)
C3 0.036(3) 0.065(4) 0.063(4) -0.033(3) 0.017(3) -0.013(3)
C4 0.033(3) 0.041(3) 0.043(3) -0.019(2) 0.007(2) 0.000(2)
C5 0.034(3) 0.037(3) 0.044(3) -0.016(2) 0.005(2) 0.000(2)
C6 0.049(3) 0.045(3) 0.054(3) -0.015(3) 0.008(3) 0.007(3)
C7 0.063(4) 0.041(3) 0.071(4) -0.007(3) 0.006(3) 0.008(3)
C8 0.076(5) 0.056(4) 0.055(3) 0.000(3) 0.012(3) 0.011(4)
C9 0.062(4) 0.052(3) 0.043(3) -0.013(3) 0.012(3) -0.003(3)
C10 0.037(3) 0.037(3) 0.043(3) -0.015(2) 0.006(2) -0.003(2)
C11 0.058(3) 0.032(3) 0.042(3) 0.001(2) 0.023(2) -0.001(2)
C12 0.047(3) 0.034(3) 0.048(3) 0.000(2) 0.022(2) 0.002(2)
C13 0.054(3) 0.033(3) 0.057(3) 0.002(2) 0.027(3) 0.006(2)
C14 0.043(3) 0.031(2) 0.043(3) 0.002(2) 0.023(2) 0.000(2)
C15 0.045(3) 0.041(3) 0.039(3) -0.003(2) 0.015(2) -0.003(2)
C16 0.050(4) 0.071(4) 0.048(3) -0.010(3) 0.015(3) -0.013(3)
C17 0.057(4) 0.089(5) 0.044(3) -0.008(3) 0.007(3) -0.010(4)
C18 0.043(3) 0.071(4) 0.062(4) -0.015(3) 0.009(3) -0.007(3)
C19 0.047(3) 0.055(3) 0.057(3) -0.009(3) 0.020(3) -0.007(3)
C20 0.047(3) 0.043(3) 0.043(3) -0.004(2) 0.021(3) -0.004(3)
C21 0.045(3) 0.034(3) 0.047(3) 0.000(2) 0.021(2) 0.001(2)
C22 0.054(3) 0.037(3) 0.040(3) 0.002(2) 0.020(2) 0.004(2)
C23 0.053(4) 0.059(4) 0.040(3) 0.009(2) 0.016(3) 0.017(3)
C24 0.065(5) 0.090(5) 0.045(3) 0.002(3) 0.004(3) 0.021(4)
C25 0.047(4) 0.075(4) 0.056(4) 0.005(3) 0.006(3) 0.020(3)
C26 0.049(3) 0.056(4) 0.052(3) 0.002(3) 0.018(3) 0.008(3)
C27 0.046(3) 0.036(3) 0.047(3) 0.005(2) 0.019(2) 0.006(2)
C28 0.040(3) 0.036(3) 0.039(3) -0.001(2) 0.017(2) -0.002(2)
C29 0.051(3) 0.035(3) 0.049(3) 0.002(2) 0.025(3) -0.003(2)
C30 0.061(4) 0.034(3) 0.051(3) -0.002(2) 0.026(3) -0.008(3)
C31 0.036(3) 0.031(3) 0.037(2) -0.0091(19) 0.002(2) -0.002(2)
C32 0.035(3) 0.046(3) 0.052(3) -0.018(2) 0.008(2) -0.006(2)
C33 0.039(3) 0.052(3) 0.072(4) -0.032(3) 0.008(3) -0.007(3)
C34 0.038(3) 0.033(3) 0.039(3) -0.010(2) -0.001(2) 0.000(2)
C35 0.036(3) 0.033(3) 0.041(3) -0.014(2) -0.001(2) 0.000(2)
C36 0.040(3) 0.034(3) 0.042(3) -0.009(2) -0.004(2) 0.004(2)
C37 0.058(4) 0.043(3) 0.051(3) -0.009(2) 0.003(3) 0.013(3)
C38 0.064(4) 0.048(3) 0.058(4) 0.000(3) -0.005(3) 0.016(3)
C39 0.060(4) 0.059(4) 0.042(3) 0.001(3) 0.001(3) 0.002(3)
C40 0.058(4) 0.046(3) 0.040(3) -0.007(2) 0.004(2) 0.002(3)
C41 0.037(3) 0.091(4) 0.061(4) -0.032(3) -0.007(3) 0.006(3)
C42 0.053(4) 0.150(7) 0.079(4) -0.028(5) -0.010(4) 0.046(4)
C43 0.044(3) 0.055(4) 0.059(3) -0.018(3) 0.014(3) 0.002(3)
C44 0.049(4) 0.072(4) 0.056(4) -0.007(3) 0.000(3) 0.014(3)
F4A 0.120(8) 0.097(6) 0.262(14) -0.063(8) 0.038(9) 0.016(5)
F5A 0.079(9) 0.131(14) 0.102(13) -0.040(10) -0.032(10) 0.068(8)
F6A 0.20(2) 0.28(3) 0.067(9) -0.009(12) 0.047(11) 0.105(17)
O4B 0.037(4) 0.153(12) 0.230(16) -0.133(12) 0.009(7) -0.022(6)
F4B 0.171(10) 0.123(8) 0.104(6) -0.071(6) -0.035(7) 0.086(7)
F5B 0.173(17) 0.227(17) 0.123(10) 0.024(12) -0.024(11) 0.114(15)
F6B 0.071(5) 0.267(17) 0.228(14) -0.064(12) 0.019(8) 0.071(9)
O4A 0.125(17) 0.071(12) 0.077(11) -0.026(8) -0.046(11) 0.000(11)
O5 0.059(3) 0.056(3) 0.072(3) -0.012(2) 0.017(2) 0.015(2)
O6 0.091(4) 0.054(3) 0.103(4) -0.016(3) 0.026(3) 0.019(3)
C49 0.080(5) 0.067(5) 0.091(5) 0.010(4) 0.020(4) 0.014(4)
C50 0.064(5) 0.066(4) 0.067(4) -0.011(3) 0.007(3) 0.006(3)
C51 0.065(4) 0.058(4) 0.069(4) -0.005(3) 0.012(4) 0.009(3)
C52 0.080(5) 0.064(4) 0.080(5) -0.022(4) 0.016(4) -0.005(4)
O7 0.083(4) 0.123(5) 0.128(5) 0.058(4) 0.054(4) 0.029(4)
O8 0.087(4) 0.077(4) 0.142(5) 0.020(3) 0.059(4) 0.008(3)
C45 0.078(6) 0.080(5) 0.088(5) 0.000(4) 0.014(4) 0.000(4)
C46 0.095(7) 0.072(5) 0.111(7) -0.003(5) 0.023(5) 0.009(5)
C47 0.117(8) 0.152(10) 0.127(8) 0.073(7) 0.067(7) 0.077(7)
C48 0.108(8) 0.085(6) 0.175(10) 0.039(7) 0.065(8) 0.040(6)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.105(4) . ?
Zn1 N1 2.110(4) . ?
Zn1 N2 2.155(4) . ?
Zn1 N4 2.165(4) 4_665 ?
Zn1 O1 2.166(3) . ?
Zn1 O2 2.200(4) . ?
F1 C44 1.324(7) . ?
F2 C44 1.330(7) . ?
F3 C44 1.310(7) . ?
O1 C43 1.228(6) . ?
O2 C41 1.220(7) . ?
O3 C43 1.234(7) . ?
N1 C1 1.315(6) . ?
N1 C3 1.370(7) . ?
N2 C11 1.315(6) . ?
N2 C12 1.375(6) . ?
N3 C31 1.326(6) . ?
N3 C32 1.372(6) . ?
N4 C28 1.316(6) . ?
N4 C29 1.375(6) . ?
N5 C1 1.338(6) . ?
N5 C2 1.375(7) . ?
N5 C4 1.437(6) . ?
N6 C11 1.350(6) . ?
N6 C13 1.362(6) . ?
N6 C14 1.440(6) . ?
N7 C31 1.348(6) . ?
N7 C33 1.368(7) . ?
N7 C35 1.439(6) . ?
N8 C28 1.350(6) . ?
N8 C30 1.373(6) . ?
N8 C21 1.437(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C10 1.390(7) 3_655 ?
C4 C5 1.399(7) . ?
C5 C6 1.426(7) . ?
C5 C10 1.444(6) . ?
C6 C7 1.344(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.416(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.358(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.416(8) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.355(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.390(8) . ?
C14 C27 1.395(8) . ?
C15 C16 1.422(8) . ?
C15 C20 1.445(7) . ?
C16 C17 1.357(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.417(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(8) . ?
C21 C22 1.391(8) . ?
C22 C23 1.428(8) . ?
C22 C27 1.444(7) . ?
C23 C24 1.346(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.427(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.424(8) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.351(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.347(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.396(7) . ?
C34 C40 1.431(7) 3_666 ?
C34 C36 1.437(7) 3_666 ?
C35 C36 1.388(7) . ?
C36 C37 1.431(7) . ?
C37 C38 1.354(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.429(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.337(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 O4A 1.283(17) . ?
C41 O4B 1.303(12) . ?
C41 C42 1.472(11) . ?
C42 F4B 1.247(11) . ?
C42 F6B 1.258(17) . ?
C42 F5B 1.27(2) . ?
C42 F5A 1.33(2) . ?
C42 F4A 1.409(14) . ?
C42 F6A 1.47(3) . ?
C43 C44 1.517(8) . ?
F5B F6B 1.51(4) . ?
O5 C50 1.413(8) . ?
O5 C51 1.416(7) . ?
O6 C49 1.400(8) . ?
O6 C52 1.433(9) . ?
C49 C50 1.493(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.484(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O7 C46 1.375(9) . ?
O7 C47 1.411(9) . ?
O8 C45 1.398(9) . ?
O8 C48 1.405(9) . ?
C45 C46 1.501(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.522(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N1 178.33(16) . . ?
N3 Zn1 N2 92.38(15) . . ?
N1 Zn1 N2 88.33(15) . . ?
N3 Zn1 N4 87.17(15) . 4_665 ?
N1 Zn1 N4 92.23(15) . 4_665 ?
N2 Zn1 N4 175.63(16) . 4_665 ?
N3 Zn1 O1 93.95(15) . . ?
N1 Zn1 O1 84.52(15) . . ?
N2 Zn1 O1 90.61(16) . . ?
N4 Zn1 O1 93.76(15) 4_665 . ?
N3 Zn1 O2 85.46(15) . . ?
N1 Zn1 O2 96.08(15) . . ?
N2 Zn1 O2 87.98(15) . . ?
N4 Zn1 O2 87.65(15) 4_665 . ?
O1 Zn1 O2 178.45(15) . . ?
C43 O1 Zn1 152.8(4) . . ?
C41 O2 Zn1 152.8(4) . . ?
C1 N1 C3 106.0(4) . . ?
C1 N1 Zn1 126.1(3) . . ?
C3 N1 Zn1 127.8(3) . . ?
C11 N2 C12 105.5(4) . . ?
C11 N2 Zn1 127.2(3) . . ?
C12 N2 Zn1 127.0(3) . . ?
C31 N3 C32 106.2(4) . . ?
C31 N3 Zn1 126.2(3) . . ?
C32 N3 Zn1 127.3(3) . . ?
C28 N4 C29 105.8(4) . . ?
C28 N4 Zn1 128.0(3) . 4_566 ?
C29 N4 Zn1 125.8(3) . 4_566 ?
C1 N5 C2 106.5(4) . . ?
C1 N5 C4 125.3(4) . . ?
C2 N5 C4 128.1(4) . . ?
C11 N6 C13 107.2(4) . . ?
C11 N6 C14 125.0(4) . . ?
C13 N6 C14 127.8(4) . . ?
C31 N7 C33 107.5(4) . . ?
C31 N7 C35 124.3(4) . . ?
C33 N7 C35 128.2(4) . . ?
C28 N8 C30 107.1(4) . . ?
C28 N8 C21 125.2(4) . . ?
C30 N8 C21 127.6(4) . . ?
N1 C1 N5 111.6(4) . . ?
N1 C1 H1 124.2 . . ?
N5 C1 H1 124.2 . . ?
C3 C2 N5 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
N5 C2 H2 126.6 . . ?
C2 C3 N1 109.1(5) . . ?
C2 C3 H3 125.4 . . ?
N1 C3 H3 125.4 . . ?
C10 C4 C5 124.0(4) 3_655 . ?
C10 C4 N5 118.6(5) 3_655 . ?
C5 C4 N5 117.4(4) . . ?
C4 C5 C6 123.2(4) . . ?
C4 C5 C10 118.1(5) . . ?
C6 C5 C10 118.7(5) . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C4 C10 C9 124.0(5) 3_655 . ?
C4 C10 C5 117.9(5) 3_655 . ?
C9 C10 C5 118.1(5) . . ?
N2 C11 N6 111.3(4) . . ?
N2 C11 H11 124.4 . . ?
N6 C11 H11 124.4 . . ?
C13 C12 N2 109.7(4) . . ?
C13 C12 H12 125.2 . . ?
N2 C12 H12 125.2 . . ?
C12 C13 N6 106.3(4) . . ?
C12 C13 H13 126.9 . . ?
N6 C13 H13 126.9 . . ?
C15 C14 C27 123.4(4) . . ?
C15 C14 N6 118.5(5) . . ?
C27 C14 N6 118.0(5) . . ?
C14 C15 C16 123.6(5) . . ?
C14 C15 C20 118.6(5) . . ?
C16 C15 C20 117.7(5) . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 123.2(5) . . ?
C21 C20 C15 118.0(5) . . ?
C19 C20 C15 118.7(5) . . ?
C22 C21 C20 123.0(5) . . ?
C22 C21 N8 118.5(5) . . ?
C20 C21 N8 118.4(5) . . ?
C21 C22 C23 123.0(5) . . ?
C21 C22 C27 118.9(5) . . ?
C23 C22 C27 118.0(5) . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.1(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C14 C27 C26 123.4(5) . . ?
C14 C27 C22 117.9(5) . . ?
C26 C27 C22 118.6(5) . . ?
N4 C28 N8 111.1(4) . . ?
N4 C28 H28 124.5 . . ?
N8 C28 H28 124.5 . . ?
C30 C29 N4 109.8(4) . . ?
C30 C29 H29 125.1 . . ?
N4 C29 H29 125.1 . . ?
C29 C30 N8 106.1(4) . . ?
C29 C30 H30 126.9 . . ?
N8 C30 H30 126.9 . . ?
N3 C31 N7 110.3(4) . . ?
N3 C31 H31 124.8 . . ?
N7 C31 H31 124.8 . . ?
C33 C32 N3 109.5(5) . . ?
C33 C32 H32 125.2 . . ?
N3 C32 H32 125.2 . . ?
C32 C33 N7 106.6(5) . . ?
C32 C33 H33 126.7 . . ?
N7 C33 H33 126.7 . . ?
C35 C34 C40 123.7(4) . 3_666 ?
C35 C34 C36 118.2(4) . 3_666 ?
C40 C34 C36 118.0(5) 3_666 3_666 ?
C36 C35 C34 123.6(4) . . ?
C36 C35 N7 118.1(4) . . ?
C34 C35 N7 118.3(4) . . ?
C35 C36 C37 123.5(5) . . ?
C35 C36 C34 118.2(5) . 3_666 ?
C37 C36 C34 118.3(5) . 3_666 ?
C38 C37 C36 121.2(5) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.2(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C34 121.8(5) . 3_666 ?
C39 C40 H40 119.1 . . ?
C34 C40 H40 119.1 3_666 . ?
O2 C41 O4A 125.3(12) . . ?
O2 C41 O4B 121.8(8) . . ?
O2 C41 C42 116.6(6) . . ?
O4A C41 C42 104.7(11) . . ?
O4B C41 C42 118.8(7) . . ?
F4B C42 F6B 102.7(13) . . ?
F4B C42 F5B 138.2(19) . . ?
F6B C42 F5B 73.4(18) . . ?
F5A C42 F4A 93.7(17) . . ?
F5A C42 F6A 104.5(17) . . ?
F4A C42 F6A 130.4(18) . . ?
F4B C42 C41 118.8(8) . . ?
F6B C42 C41 113.4(14) . . ?
F5B C42 C41 99.7(14) . . ?
F5A C42 C41 124.7(12) . . ?
F4A C42 C41 112.4(7) . . ?
F6A C42 C41 94.3(14) . . ?
O1 C43 O3 128.7(6) . . ?
O1 C43 C44 114.5(5) . . ?
O3 C43 C44 116.8(6) . . ?
F3 C44 F1 106.5(6) . . ?
F3 C44 F2 105.4(5) . . ?
F1 C44 F2 105.1(6) . . ?
F3 C44 C43 114.6(5) . . ?
F1 C44 C43 110.5(5) . . ?
F2 C44 C43 114.0(6) . . ?
C42 F5B F6B 53.0(12) . . ?
C42 F6B F5B 53.6(12) . . ?
C50 O5 C51 108.8(5) . . ?
C49 O6 C52 109.9(5) . . ?
O6 C49 C50 111.1(6) . . ?
O6 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
O6 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
O5 C50 C49 110.7(6) . . ?
O5 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
O5 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
O5 C51 C52 111.3(6) . . ?
O5 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
O5 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
O6 C52 C51 109.5(6) . . ?
O6 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
O6 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C46 O7 C47 110.1(6) . . ?
C45 O8 C48 105.9(6) . . ?
O8 C45 C46 109.4(7) . . ?
O8 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
O8 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O7 C46 C45 112.1(7) . . ?
O7 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
O7 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
O7 C47 C48 109.1(8) . . ?
O7 C47 H47A 109.9 . . ?
C48 C47 H47A 109.9 . . ?
O7 C47 H47B 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
O8 C48 C47 109.1(8) . . ?
O8 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
O8 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
_refine_diff_density_max 0.819
_refine_diff_density_min -0.923
_refine_diff_density_rms 0.103
_shelx_res_file
;
TITL sv-2-rem_a.res in P2(1)/n
sv-2-rem_tw.res
created by SHELXL-2016/6 at 16:25:15 on 11-May-2017
REM Old TITL SV-2-REM
REM SHELXT solution in P2(1)/n
REM R1 0.273, Rweak 0.071, Alpha 0.118, Orientation as input
REM Formula found by SHELXT: C59 H47a N4 C10 Zn
CELL 0.71073 13.6068 18.0054 20.3919 90 96.256 90
ZERR 4 0.0005 0.0005 0.0007 0 0.003 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H F N O Zn
UNIT 208 176 24 32 32 4
DELU O2 C41 C42 F6A F4A F4B F6B F5B F5A
SIMU C42 F4A F5A F6A F4B F5B F6B
L.S. 10
PLAN 20
BOND $H
LIST 4
fmap 2
acta
REM
REM
REM
WGHT 0.049500 9.815101
BASF 0.45423
FVAR 12.34273 0.65921
ZN1 6 0.494126 0.236680 0.259772 11.00000 0.03456 0.03166 =
0.03027 -0.00626 0.00997 -0.00521
F1 3 0.770199 0.059696 0.318209 11.00000 0.13497 0.10480 =
0.07472 0.02064 0.00373 0.04482
F2 3 0.847661 0.086143 0.237283 11.00000 0.06754 0.10614 =
0.13152 -0.01712 0.03333 0.03392
F3 3 0.702007 0.046252 0.220915 11.00000 0.09559 0.05903 =
0.12071 -0.03607 -0.02965 0.01536
O1 5 0.630247 0.174354 0.259716 11.00000 0.03439 0.05533 =
0.05139 -0.01132 0.00438 0.00902
O2 5 0.355477 0.298882 0.262544 11.00000 0.03579 0.05659 =
0.06068 -0.00690 0.01153 0.00623
O3 5 0.782706 0.219656 0.267641 11.00000 0.05298 0.08692 =
0.23073 -0.07800 0.04746 -0.02838
N1 4 0.438496 0.160813 0.186018 11.00000 0.03603 0.03758 =
0.03431 -0.00991 0.01122 -0.00307
N2 4 0.444434 0.162333 0.332126 11.00000 0.04404 0.03318 =
0.03766 -0.00429 0.01637 -0.00654
N3 4 0.553820 0.311779 0.332620 11.00000 0.03674 0.03304 =
0.03691 -0.00648 0.00915 -0.00063
N4 4 0.033772 0.183850 0.687454 11.00000 0.03524 0.03761 =
0.03664 0.00220 0.01178 0.00366
N5 4 0.434317 0.079186 0.105873 11.00000 0.03200 0.04304 =
0.04218 -0.02433 0.00778 -0.00159
N6 4 0.360924 0.115840 0.409036 11.00000 0.04175 0.03921 =
0.04111 0.00065 0.01958 -0.00086
N7 4 0.563771 0.399727 0.407545 11.00000 0.03717 0.03509 =
0.04449 -0.01831 0.00291 -0.00049
N8 4 0.108413 0.128746 0.610382 11.00000 0.04517 0.03598 =
0.04189 -0.00409 0.02192 -0.00012
C1 1 0.490075 0.126868 0.144058 11.00000 0.03438 0.04371 =
0.03632 -0.01539 0.00882 -0.00415
AFIX 43
H1 2 0.556989 0.134993 0.141270 11.00000 -1.20000
AFIX 0
C2 1 0.340970 0.082589 0.125626 11.00000 0.03772 0.07790 =
0.07607 -0.04819 0.02007 -0.01479
AFIX 43
H2 2 0.286125 0.055140 0.108634 11.00000 -1.20000
AFIX 0
C3 1 0.344302 0.133400 0.174378 11.00000 0.03583 0.06534 =
0.06251 -0.03337 0.01677 -0.01318
AFIX 43
H3 2 0.291124 0.147578 0.196569 11.00000 -1.20000
AFIX 0
C4 1 0.466595 0.037770 0.051923 11.00000 0.03258 0.04068 =
0.04275 -0.01884 0.00664 0.00002
C5 1 0.455315 0.071209 -0.010380 11.00000 0.03407 0.03670 =
0.04370 -0.01599 0.00523 -0.00030
C6 1 0.412164 0.142788 -0.022434 11.00000 0.04853 0.04499 =
0.05380 -0.01547 0.00765 0.00726
AFIX 43
H6 2 0.389752 0.169244 0.012175 11.00000 -1.20000
AFIX 0
C7 1 0.403565 0.172381 -0.083279 11.00000 0.06344 0.04065 =
0.07118 -0.00740 0.00554 0.00840
AFIX 43
H7 2 0.375713 0.219284 -0.090154 11.00000 -1.20000
AFIX 0
C8 1 0.436251 0.133255 -0.137080 11.00000 0.07556 0.05598 =
0.05475 -0.00010 0.01200 0.01058
AFIX 43
H8 2 0.428889 0.154345 -0.178960 11.00000 -1.20000
AFIX 0
C9 1 0.478289 0.065120 -0.127909 11.00000 0.06247 0.05202 =
0.04295 -0.01273 0.01197 -0.00309
AFIX 43
H9 2 0.499629 0.040159 -0.163692 11.00000 -1.20000
AFIX 0
C10 1 0.490193 0.031417 -0.064796 11.00000 0.03738 0.03708 =
0.04292 -0.01479 0.00608 -0.00259
C11 1 0.381424 0.177118 0.374906 11.00000 0.05774 0.03240 =
0.04181 0.00077 0.02311 -0.00098
AFIX 43
H11 2 0.354469 0.223780 0.380870 11.00000 -1.20000
AFIX 0
C12 1 0.464293 0.087658 0.338795 11.00000 0.04685 0.03353 =
0.04845 0.00031 0.02195 0.00200
AFIX 43
H12 2 0.506607 0.061140 0.314596 11.00000 -1.20000
AFIX 0
C13 1 0.412874 0.058587 0.385957 11.00000 0.05419 0.03325 =
0.05670 0.00189 0.02660 0.00596
AFIX 43
H13 2 0.413006 0.009375 0.399815 11.00000 -1.20000
AFIX 0
C14 1 0.296026 0.113725 0.460259 11.00000 0.04322 0.03103 =
0.04292 0.00176 0.02289 0.00048
C15 1 0.194550 0.115974 0.442167 11.00000 0.04485 0.04109 =
0.03874 -0.00343 0.01499 -0.00325
C16 1 0.150821 0.117130 0.375596 11.00000 0.04970 0.07056 =
0.04785 -0.00980 0.01504 -0.01291
AFIX 43
H16 2 0.191126 0.112633 0.341792 11.00000 -1.20000
AFIX 0
C17 1 0.051810 0.124623 0.360127 11.00000 0.05686 0.08912 =
0.04391 -0.00760 0.00654 -0.01036
AFIX 43
H17 2 0.025338 0.126244 0.316135 11.00000 -1.20000
AFIX 0
C18 1 -0.011414 0.129986 0.410679 11.00000 0.04265 0.07091 =
0.06215 -0.01513 0.00900 -0.00669
AFIX 43
H18 2 -0.079192 0.135351 0.399713 11.00000 -1.20000
AFIX 0
C19 1 0.026401 0.127338 0.475128 11.00000 0.04656 0.05498 =
0.05659 -0.00881 0.01955 -0.00652
AFIX 43
H19 2 -0.016087 0.130513 0.507786 11.00000 -1.20000
AFIX 0
C20 1 0.129373 0.119828 0.493465 11.00000 0.04724 0.04337 =
0.04266 -0.00437 0.02067 -0.00363
C21 1 0.172006 0.119339 0.559189 11.00000 0.04498 0.03388 =
0.04746 0.00017 0.02122 0.00055
C22 1 0.273459 0.115136 0.576954 11.00000 0.05401 0.03671 =
0.03998 0.00177 0.01976 0.00383
C23 1 0.316950 0.115442 0.643923 11.00000 0.05326 0.05936 =
0.04007 0.00906 0.01571 0.01689
AFIX 43
H23 2 0.276371 0.114364 0.677777 11.00000 -1.20000
AFIX 0
C24 1 0.415765 0.117265 0.658823 11.00000 0.06537 0.08956 =
0.04497 0.00170 0.00385 0.02077
AFIX 43
H24 2 0.442330 0.117734 0.702817 11.00000 -1.20000
AFIX 0
C25 1 0.480443 0.118492 0.608240 11.00000 0.04736 0.07471 =
0.05600 0.00528 0.00621 0.02030
AFIX 43
H25 2 0.548464 0.121416 0.619322 11.00000 -1.20000
AFIX 0
C26 1 0.442612 0.115392 0.544151 11.00000 0.04875 0.05622 =
0.05240 0.00221 0.01770 0.00800
AFIX 43
H26 2 0.485323 0.114533 0.511525 11.00000 -1.20000
AFIX 0
C27 1 0.338644 0.113417 0.525654 11.00000 0.04604 0.03573 =
0.04693 0.00468 0.01898 0.00613
C28 1 0.095496 0.192866 0.642704 11.00000 0.04049 0.03593 =
0.03917 -0.00099 0.01731 -0.00181
AFIX 43
H28 2 0.126189 0.237527 0.634425 11.00000 -1.20000
AFIX 0
C29 1 0.006359 0.110336 0.683944 11.00000 0.05139 0.03514 =
0.04889 0.00163 0.02483 -0.00291
AFIX 43
H29 2 -0.037361 0.087911 0.709867 11.00000 -1.20000
AFIX 0
C30 1 0.052476 0.075568 0.637179 11.00000 0.06118 0.03389 =
0.05057 -0.00233 0.02624 -0.00790
AFIX 43
H30 2 0.047364 0.025678 0.625495 11.00000 -1.20000
AFIX 0
C31 1 0.503243 0.351930 0.371905 11.00000 0.03613 0.03140 =
0.03684 -0.00910 0.00228 -0.00219
AFIX 43
H31 2 0.435655 0.347715 0.374497 11.00000 -1.20000
AFIX 0
C32 1 0.650108 0.335129 0.344158 11.00000 0.03542 0.04613 =
0.05232 -0.01798 0.00817 -0.00610
AFIX 43
H32 2 0.702585 0.316339 0.323621 11.00000 -1.20000
AFIX 0
C33 1 0.656928 0.389460 0.389813 11.00000 0.03879 0.05181 =
0.07235 -0.03177 0.00832 -0.00741
AFIX 43
H33 2 0.713819 0.414998 0.406096 11.00000 -1.20000
AFIX 0
C34 1 0.486403 0.517031 0.431600 11.00000 0.03791 0.03287 =
0.03946 -0.01028 -0.00056 -0.00026
C35 1 0.532113 0.451272 0.454893 11.00000 0.03577 0.03306 =
0.04062 -0.01396 -0.00090 -0.00042
C36 1 0.547397 0.432370 0.521188 11.00000 0.03966 0.03409 =
0.04232 -0.00943 -0.00450 0.00380
C37 1 0.591065 0.363775 0.544735 11.00000 0.05829 0.04260 =
0.05065 -0.00874 0.00270 0.01309
AFIX 43
H37 2 0.612639 0.330140 0.514789 11.00000 -1.20000
AFIX 0
C38 1 0.601548 0.346947 0.609856 11.00000 0.06357 0.04833 =
0.05785 0.00028 -0.00491 0.01648
AFIX 43
H38 2 0.629043 0.301687 0.624116 11.00000 -1.20000
AFIX 0
C39 1 0.570495 0.398512 0.656721 11.00000 0.06033 0.05871 =
0.04216 0.00072 0.00065 0.00231
AFIX 43
H39 2 0.579077 0.387031 0.701445 11.00000 -1.20000
AFIX 0
C40 1 0.529170 0.463179 0.636688 11.00000 0.05786 0.04565 =
0.03984 -0.00671 0.00416 0.00249
AFIX 43
H40 2 0.510032 0.496180 0.668003 11.00000 -1.20000
AFIX 0
C41 1 0.266106 0.306194 0.250966 11.00000 0.03661 0.09075 =
0.06075 -0.03209 -0.00684 0.00592
C42 1 0.224196 0.376869 0.271253 11.00000 0.05325 0.15047 =
0.07894 -0.02831 -0.00975 0.04556
C43 1 0.720642 0.169440 0.262956 11.00000 0.04368 0.05511 =
0.05950 -0.01816 0.01378 0.00162
C44 1 0.759178 0.090691 0.258977 11.00000 0.04934 0.07170 =
0.05614 -0.00703 -0.00020 0.01420
PART 1
F4A 3 0.281769 0.438573 0.256797 21.00000 0.11987 0.09747 =
0.26245 -0.06290 0.03842 0.01642
F5A 3 0.140252 0.406611 0.243540 -21.00000 0.07865 0.13082 =
0.10157 -0.04021 -0.03198 0.06765
F6A 3 0.199593 0.348020 0.335076 -21.00000 0.20083 0.27947 =
0.06747 -0.00949 0.04663 0.10489
O4B 5 0.207537 0.249294 0.239587 21.00000 0.03663 0.15335 =
0.23032 -0.13309 0.00916 -0.02190
PART 0
PART 2
F4B 3 0.249609 0.400761 0.327972 21.00000 0.17095 0.12280 =
0.10379 -0.07053 -0.03547 0.08612
F5B 3 0.191796 0.402453 0.215173 -21.00000 0.17275 0.22660 =
0.12336 0.02398 -0.02394 0.11441
F6B 3 0.131371 0.376209 0.268507 21.00000 0.07059 0.26679 =
0.22840 -0.06402 0.01915 0.07132
O4A 5 0.214931 0.289743 0.196291 -21.00000 0.12484 0.07076 =
0.07678 -0.02618 -0.04563 -0.00035
PART 0
O5 5 0.189620 0.431876 0.031743 11.00000 0.05893 0.05626 =
0.07228 -0.01164 0.01674 0.01476
O6 5 0.288406 0.304355 -0.005188 11.00000 0.09057 0.05366 =
0.10322 -0.01647 0.02571 0.01901
C49 1 0.283666 0.322378 0.061170 11.00000 0.07958 0.06748 =
0.09115 0.01009 0.01990 0.01399
AFIX 23
H49A 2 0.342864 0.304699 0.087320 11.00000 -1.20000
H49B 2 0.227229 0.297736 0.076763 11.00000 -1.20000
AFIX 0
C50 1 0.274517 0.404308 0.070113 11.00000 0.06406 0.06592 =
0.06710 -0.01114 0.00728 0.00638
AFIX 23
H50A 2 0.270203 0.415252 0.116287 11.00000 -1.20000
H50B 2 0.332898 0.428783 0.057149 11.00000 -1.20000
AFIX 0
C51 1 0.195898 0.413787 -0.035253 11.00000 0.06525 0.05812 =
0.06905 -0.00469 0.01234 0.00914
AFIX 23
H51A 2 0.253672 0.437520 -0.049897 11.00000 -1.20000
H51B 2 0.137953 0.432621 -0.062026 11.00000 -1.20000
AFIX 0
C52 1 0.202731 0.332289 -0.044611 11.00000 0.08035 0.06444 =
0.08023 -0.02225 0.01620 -0.00482
AFIX 23
H52A 2 0.143850 0.308413 -0.031776 11.00000 -1.20000
H52B 2 0.207275 0.321275 -0.090747 11.00000 -1.20000
AFIX 0
O7 5 0.326873 0.357961 0.480821 11.00000 0.08288 0.12272 =
0.12804 0.05832 0.05375 0.02908
O8 5 0.223684 0.348739 0.592143 11.00000 0.08679 0.07720 =
0.14164 0.02009 0.05870 0.00764
C45 1 0.315208 0.313972 0.590140 11.00000 0.07845 0.08001 =
0.08812 0.00046 0.01384 -0.00023
AFIX 23
H45A 2 0.317844 0.268854 0.616267 11.00000 -1.20000
H45B 2 0.367782 0.346642 0.608610 11.00000 -1.20000
AFIX 0
C46 1 0.329223 0.295637 0.519934 11.00000 0.09529 0.07249 =
0.11063 -0.00252 0.02317 0.00855
AFIX 23
H46A 2 0.392213 0.270708 0.518809 11.00000 -1.20000
H46B 2 0.277523 0.261750 0.502338 11.00000 -1.20000
AFIX 0
C47 1 0.238249 0.397580 0.484931 11.00000 0.11698 0.15238 =
0.12698 0.07319 0.06658 0.07667
AFIX 23
H47A 2 0.182261 0.367966 0.466723 11.00000 -1.20000
H47B 2 0.238839 0.443199 0.459675 11.00000 -1.20000
AFIX 0
C48 1 0.228805 0.415415 0.556908 11.00000 0.10810 0.08492 =
0.17459 0.03911 0.06521 0.03983
AFIX 23
H48A 2 0.285453 0.444192 0.575355 11.00000 -1.20000
H48B 2 0.169648 0.444619 0.560231 11.00000 -1.20000
AFIX 0
HKLF 5
REM sv-2-rem_a.res in P2(1)/n
REM R1 = 0.0838 for 6676 Fo > 4sig(Fo) and 0.1085 for all 8867 data
REM 714 parameters refined using 105 restraints
END
WGHT 0.0495 9.8153
REM Highest difference peak 0.819, deepest hole -0.923, 1-sigma level 0.103
Q1 1 0.2153 0.2370 0.2590 11.00000 0.05 0.65
Q2 1 0.1007 0.2278 0.2655 11.00000 0.05 0.55
Q3 1 0.7843 0.2392 0.2600 11.00000 0.05 0.54
Q4 1 0.1996 0.3029 0.5460 11.00000 0.05 0.50
Q5 1 0.1789 0.3186 0.4412 11.00000 0.05 0.49
Q6 1 0.3438 0.2948 0.2261 11.00000 0.05 0.49
Q7 1 0.1622 0.3029 0.5024 11.00000 0.05 0.49
Q8 1 0.1737 0.3539 0.5366 11.00000 0.05 0.46
Q9 1 0.0693 0.2956 0.2517 11.00000 0.05 0.45
Q10 1 0.1413 0.2107 0.7318 11.00000 0.05 0.42
Q11 1 0.0387 0.2403 0.2550 11.00000 0.05 0.40
Q12 1 0.1253 0.2820 0.2352 11.00000 0.05 0.38
Q13 1 0.2616 0.3392 0.4333 11.00000 0.05 0.37
Q14 1 0.8416 0.1628 0.1958 11.00000 0.05 0.37
Q15 1 0.8439 0.2823 0.2824 11.00000 0.05 0.37
Q16 1 0.8972 0.2409 0.2492 11.00000 0.05 0.36
Q17 1 0.7755 0.2098 0.3152 11.00000 0.05 0.36
Q18 1 0.6944 0.0435 0.2861 11.00000 0.05 0.36
Q19 1 0.5219 0.2021 0.0545 11.00000 0.05 0.35
Q20 1 0.4674 0.1774 0.3025 11.00000 0.05 0.35
;
_shelx_res_checksum 69545
_exptl_crystal_preparation ', Luminescent'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_sv-2-33
_database_code_depnum_ccdc_archive 'CCDC 1549459'
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2016/6
_shelx_SHELXL_version_number 2016/6
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C54 H42 Cd N8 O6 S2, 2(C2 H4 O), 2(C2 H4 O), 2(C H4 O)'
_chemical_formula_sum 'C64 H66 Cd N8 O12 S2'
_chemical_formula_weight 1315.76
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/n'
_space_group_name_Hall '-P 2yn'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 10.6432(3)
_cell_length_b 13.3880(4)
_cell_length_c 21.5624(6)
_cell_angle_alpha 90
_cell_angle_beta 91.374(2)
_cell_angle_gamma 90
_cell_volume 3071.57(15)
_cell_formula_units_Z 2
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 33328
_cell_measurement_theta_min 1.52
_cell_measurement_theta_max 25.58
_exptl_crystal_description 'hegonal plate'
_exptl_crystal_colour colourless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.423
_exptl_crystal_F_000 1364
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.530
_exptl_crystal_size_mid 0.300
_exptl_crystal_size_min 0.100
_exptl_absorpt_coefficient_mu 0.493
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_type integration
_exptl_absorpt_correction_T_min 0.6784
_exptl_absorpt_correction_T_max 0.9220
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 200(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type 'STOE IPDS 2'
_diffrn_measurement_method 'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number 37774
_diffrn_reflns_av_unetI/netI 0.0173
_diffrn_reflns_av_R_equivalents 0.0342
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_theta_min 1.791
_diffrn_reflns_theta_max 25.168
_diffrn_reflns_theta_full 25.168
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total 5455
_reflns_number_gt 4506
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'STOE X-AREA'
_computing_cell_refinement 'STOE X-AREA'
_computing_data_reduction 'STOE X-RED'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+9.6200P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 5455
_refine_ls_number_parameters 354
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0692
_refine_ls_R_factor_gt 0.0583
_refine_ls_wR_factor_ref 0.1533
_refine_ls_wR_factor_gt 0.1458
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_restrained_S_all 1.261
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.000000 0.500000 0.03087(15) Uani 1 2 d S . P . .
S1 S 0.67137(15) 0.17380(14) 0.40802(7) 0.0687(4) Uani 1 1 d . . . . .
O1 O 0.6083(4) 0.1323(3) 0.46050(17) 0.0626(10) Uani 1 1 d . . . . .
O2 O 0.7983(4) 0.1373(7) 0.4045(3) 0.136(3) Uani 1 1 d . . . . .
O3 O 0.5984(4) 0.1625(4) 0.3509(2) 0.0825(14) Uani 1 1 d . . . . .
N1 N 0.4562(3) 0.0991(3) 0.58496(16) 0.0358(8) Uani 1 1 d . . . . .
N2 N 0.8135(3) 0.4484(3) 0.95054(15) 0.0351(8) Uani 1 1 d . . . . .
N3 N 0.4827(3) 0.1884(3) 0.66969(16) 0.0359(8) Uani 1 1 d . . . . .
N4 N 0.6839(3) 0.3784(3) 0.88306(16) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.5367(4) 0.1277(3) 0.6284(2) 0.0394(10) Uani 1 1 d . . . . .
H1 H 0.620693 0.108454 0.630379 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3442(4) 0.1442(4) 0.5992(2) 0.0437(11) Uani 1 1 d . . . . .
H2 H 0.269163 0.137320 0.576655 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3599(4) 0.2000(4) 0.6509(2) 0.0479(12) Uani 1 1 d . . . . .
H3 H 0.299367 0.238555 0.670040 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5410(4) 0.2341(3) 0.72337(19) 0.0337(9) Uani 1 1 d . . . . .
C5 C 0.5861(4) 0.3317(3) 0.71752(19) 0.0336(9) Uani 1 1 d . . . . .
C6 C 0.5839(4) 0.3844(4) 0.6606(2) 0.0424(11) Uani 1 1 d . . . . .
H6 H 0.552464 0.353394 0.624859 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6270(5) 0.4795(4) 0.6574(2) 0.0486(12) Uani 1 1 d . . . . .
H7 H 0.625978 0.512833 0.619569 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6734(5) 0.5283(4) 0.7113(2) 0.0473(12) Uani 1 1 d . . . . .
H8 H 0.701637 0.593831 0.708579 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6772(4) 0.4812(3) 0.7665(2) 0.0406(10) Uani 1 1 d . . . . .
H9 H 0.707494 0.514946 0.801470 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6357(4) 0.3805(3) 0.77211(19) 0.0341(9) Uani 1 1 d . . . . .
C11 C 0.6375(4) 0.3279(3) 0.82789(19) 0.0336(9) Uani 1 1 d . . . . .
C12 C 0.5950(4) 0.2303(3) 0.8335(2) 0.0354(9) Uani 1 1 d . . . . .
C13 C 0.5993(5) 0.1761(4) 0.8903(2) 0.0459(11) Uani 1 1 d . . . . .
H13 H 0.632131 0.206371 0.925999 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5563(5) 0.0812(4) 0.8932(3) 0.0548(13) Uani 1 1 d . . . . .
H14 H 0.560578 0.046827 0.930628 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5049(5) 0.0334(4) 0.8396(3) 0.0506(12) Uani 1 1 d . . . . .
H15 H 0.475063 -0.031673 0.842302 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4989(4) 0.0816(3) 0.7848(2) 0.0433(11) Uani 1 1 d . . . . .
H16 H 0.464773 0.049266 0.750141 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5442(4) 0.1817(3) 0.7790(2) 0.0354(9) Uani 1 1 d . . . . .
C18 C 0.8052(4) 0.3935(3) 0.90004(19) 0.0349(9) Uani 1 1 d . . . . .
H18 H 0.873540 0.368536 0.878922 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6107(4) 0.4267(4) 0.92536(19) 0.0387(10) Uani 1 1 d . . . . .
H19 H 0.523349 0.429261 0.925546 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6918(4) 0.4696(4) 0.9667(2) 0.0384(10) Uani 1 1 d . . . . .
H20 H 0.669010 0.507586 1.000753 0.046 Uiso 1 1 calc R U . . .
C24A C 0.7058(11) 0.4578(11) 0.3844(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H24A H 0.697725 0.504514 0.352631 0.082 Uiso 0.500(4) 1 calc R U P A 1
C25A C 0.6845(11) 0.3600(11) 0.3716(6) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H25A H 0.681646 0.330178 0.332691 0.082 Uiso 0.500(4) 1 calc R U P A 1
C26A C 0.7334(11) 0.3206(11) 0.4760(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H26A H 0.762518 0.267757 0.500372 0.082 Uiso 0.500(4) 1 calc R U P A 1
C27A C 0.7594(11) 0.4197(11) 0.4872(6) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H27A H 0.790456 0.443730 0.524985 0.082 Uiso 0.500(4) 1 calc R U P A 1
C28A C 0.7710(12) 0.5973(10) 0.4532(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H28A H 0.770951 0.639531 0.417194 0.103 Uiso 0.500(4) 1 calc R U P A 1
H28B H 0.853366 0.597095 0.472370 0.103 Uiso 0.500(4) 1 calc R U P A 1
H28C H 0.711269 0.622032 0.482065 0.103 Uiso 0.500(4) 1 calc R U P A 1
C24B C 0.7472(4) 0.3872(4) 0.4106(2) 0.0687(4) Uani 0.500(4) 1 d G . P A 2
H24B H 0.810129 0.372791 0.382775 0.082 Uiso 0.500(4) 1 calc R U P A 2
C23 C 0.7330(5) 0.4840(3) 0.4326(2) 0.0687(4) Uani 1 1 d G . . . .
H23 H 0.786448 0.534357 0.419600 0.082 Uiso 0.500(4) 1 calc R U P A 2
C27B C 0.6388(6) 0.5056(4) 0.4742(3) 0.0687(4) Uani 0.500(4) 1 d G . P A 2
C26B C 0.5589(5) 0.4303(5) 0.4936(3) 0.0687(4) Uani 0.500(4) 1 d DG . P A 2
H26B H 0.495932 0.444747 0.521436 0.082 Uiso 0.500(4) 1 calc R U P A 2
C25B C 0.5731(5) 0.3335(4) 0.4716(3) 0.0687(4) Uani 0.500(4) 1 d G . P A 2
H25B H 0.519611 0.283181 0.484612 0.082 Uiso 0.500(4) 1 calc R U P A 2
C22 C 0.6672(5) 0.3120(3) 0.4300(2) 0.0687(4) Uani 1 1 d G . . . .
C28B C 0.6236(11) 0.6230(10) 0.4933(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 2
H28D H 0.678317 0.637790 0.528064 0.103 Uiso 0.500(4) 1 calc R U P A 2
H28E H 0.538095 0.635738 0.504123 0.103 Uiso 0.500(4) 1 calc R U P A 2
H28F H 0.645258 0.664392 0.458775 0.103 Uiso 0.500(4) 1 calc R U P A 2
O4 O 0.7541(9) 0.1056(5) 0.2487(4) 0.147(3) Uani 1 1 d . . . . .
H4 H 0.702611 0.119641 0.274977 0.221 Uiso 1 1 calc R U . . .
C21 C 0.8236(9) 0.0204(7) 0.2681(7) 0.142(5) Uani 1 1 d . . . . .
H21A H 0.877788 -0.000267 0.235561 0.214 Uiso 1 1 calc R U . . .
H21B H 0.766799 -0.032889 0.277561 0.214 Uiso 1 1 calc R U . . .
H21C H 0.873386 0.036590 0.304484 0.214 Uiso 1 1 calc R U . . .
O5A O 0.5413(9) 0.2097(7) 0.0957(5) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
O6A O 0.3175(10) 0.2959(8) 0.1370(6) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
C29A C 0.4586(12) 0.2578(11) 0.0559(7) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H29A H 0.463566 0.228074 0.015014 0.092 Uiso 0.500(4) 1 calc R U P A 1
H29B H 0.483110 0.327384 0.052560 0.092 Uiso 0.500(4) 1 calc R U P A 1
C30A C 0.3280(13) 0.2524(12) 0.0766(7) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H30A H 0.273395 0.287685 0.047334 0.092 Uiso 0.500(4) 1 calc R U P A 1
H30B H 0.301293 0.183181 0.077751 0.092 Uiso 0.500(4) 1 calc R U P A 1
C31A C 0.4017(14) 0.2462(12) 0.1797(7) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H31A H 0.376532 0.176854 0.183579 0.092 Uiso 0.500(4) 1 calc R U P A 1
H31B H 0.396422 0.277125 0.220197 0.092 Uiso 0.500(4) 1 calc R U P A 1
C32A C 0.5426(16) 0.2511(15) 0.1573(9) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H32A H 0.572075 0.319680 0.156814 0.092 Uiso 0.500(4) 1 calc R U P A 1
H32B H 0.597410 0.212566 0.184780 0.092 Uiso 0.500(4) 1 calc R U P A 1
O5B O 0.5702(11) 0.2351(9) 0.1419(7) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
O6B O 0.3259(10) 0.2984(8) 0.1767(6) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
C29B C 0.4979(13) 0.3017(11) 0.1071(8) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H29C H 0.514192 0.292140 0.063449 0.099 Uiso 0.500(4) 1 calc R U P A 2
H29D H 0.521930 0.369419 0.118094 0.099 Uiso 0.500(4) 1 calc R U P A 2
C30B C 0.3582(16) 0.2879(13) 0.1178(10) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H30C H 0.311814 0.336212 0.092738 0.099 Uiso 0.500(4) 1 calc R U P A 2
H30D H 0.333542 0.221822 0.103700 0.099 Uiso 0.500(4) 1 calc R U P A 2
C31B C 0.3984(14) 0.2359(12) 0.2164(9) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H31C H 0.379797 0.166412 0.207326 0.099 Uiso 0.500(4) 1 calc R U P A 2
H31D H 0.378075 0.248845 0.259243 0.099 Uiso 0.500(4) 1 calc R U P A 2
C32B C 0.5330(13) 0.2558(11) 0.2069(8) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H32C H 0.582861 0.214567 0.235038 0.099 Uiso 0.500(4) 1 calc R U P A 2
H32D H 0.550808 0.325176 0.216674 0.099 Uiso 0.500(4) 1 calc R U P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0336(2) 0.0374(3) 0.0212(2) -0.00255(17) -0.00835(15) 0.00167(18)
S1 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
O1 0.085(3) 0.050(2) 0.054(2) 0.0077(17) 0.017(2) -0.016(2)
O2 0.044(3) 0.270(9) 0.093(4) 0.020(5) 0.004(3) 0.007(4)
O3 0.079(3) 0.112(4) 0.055(2) 0.019(2) -0.020(2) -0.018(3)
N1 0.0369(19) 0.041(2) 0.0288(18) -0.0065(15) -0.0058(15) -0.0011(16)
N2 0.0354(19) 0.043(2) 0.0267(17) -0.0012(15) -0.0090(14) -0.0013(16)
N3 0.0321(18) 0.043(2) 0.0326(18) -0.0096(15) -0.0040(15) -0.0002(16)
N4 0.0341(18) 0.041(2) 0.0281(17) -0.0075(15) -0.0057(14) 0.0007(15)
C1 0.038(2) 0.046(3) 0.035(2) -0.0108(19) -0.0057(18) 0.005(2)
C2 0.032(2) 0.055(3) 0.044(3) -0.015(2) -0.0072(19) 0.000(2)
C3 0.029(2) 0.060(3) 0.055(3) -0.022(2) -0.002(2) 0.003(2)
C4 0.030(2) 0.041(2) 0.031(2) -0.0104(18) -0.0039(16) 0.0010(17)
C5 0.029(2) 0.042(2) 0.030(2) -0.0063(18) -0.0013(16) 0.0022(18)
C6 0.043(2) 0.053(3) 0.031(2) -0.004(2) -0.0059(19) -0.005(2)
C7 0.054(3) 0.054(3) 0.038(2) 0.007(2) -0.005(2) -0.008(2)
C8 0.048(3) 0.043(3) 0.051(3) 0.002(2) -0.002(2) -0.010(2)
C9 0.039(2) 0.044(3) 0.039(2) -0.0056(19) -0.0059(19) -0.0058(19)
C10 0.031(2) 0.039(2) 0.032(2) -0.0066(18) -0.0037(17) 0.0000(17)
C11 0.031(2) 0.040(2) 0.029(2) -0.0088(18) -0.0055(16) -0.0002(18)
C12 0.033(2) 0.040(2) 0.033(2) -0.0028(18) -0.0011(17) 0.0029(18)
C13 0.053(3) 0.051(3) 0.034(2) -0.001(2) -0.003(2) 0.003(2)
C14 0.068(3) 0.050(3) 0.047(3) 0.008(2) 0.004(2) 0.001(3)
C15 0.057(3) 0.037(2) 0.058(3) 0.000(2) 0.009(2) -0.004(2)
C16 0.043(3) 0.040(2) 0.047(3) -0.009(2) 0.003(2) -0.001(2)
C17 0.031(2) 0.038(2) 0.037(2) -0.0064(18) -0.0005(17) 0.0013(18)
C18 0.034(2) 0.043(2) 0.028(2) -0.0032(18) -0.0054(17) 0.0018(18)
C19 0.034(2) 0.051(3) 0.032(2) -0.0069(19) -0.0029(17) 0.0047(19)
C20 0.040(2) 0.049(3) 0.026(2) -0.0050(18) -0.0040(18) 0.004(2)
C24A 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C25A 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C26A 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C27A 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C28A 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C24B 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C23 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C27B 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C26B 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C25B 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C22 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
C28B 0.0581(8) 0.0966(10) 0.0508(7) 0.0259(7) -0.0066(6) -0.0210(7)
O4 0.206(8) 0.101(5) 0.139(6) 0.000(4) 0.087(6) 0.017(5)
C21 0.076(6) 0.076(6) 0.278(16) -0.025(7) 0.056(8) -0.005(4)
O5A 0.069(3) 0.082(3) 0.080(4) 0.010(3) 0.005(3) 0.016(3)
O6A 0.069(3) 0.082(3) 0.080(4) 0.010(3) 0.005(3) 0.016(3)
C29A 0.069(3) 0.082(3) 0.080(4) 0.010(3) 0.005(3) 0.016(3)
C30A 0.069(3) 0.082(3) 0.080(4) 0.010(3) 0.005(3) 0.016(3)
C31A 0.069(3) 0.082(3) 0.080(4) 0.010(3) 0.005(3) 0.016(3)
C32A 0.069(3) 0.082(3) 0.080(4) 0.010(3) 0.005(3) 0.016(3)
O5B 0.066(3) 0.071(3) 0.111(5) 0.002(3) 0.018(3) -0.001(2)
O6B 0.066(3) 0.071(3) 0.111(5) 0.002(3) 0.018(3) -0.001(2)
C29B 0.066(3) 0.071(3) 0.111(5) 0.002(3) 0.018(3) -0.001(2)
C30B 0.066(3) 0.071(3) 0.111(5) 0.002(3) 0.018(3) -0.001(2)
C31B 0.066(3) 0.071(3) 0.111(5) 0.002(3) 0.018(3) -0.001(2)
C32B 0.066(3) 0.071(3) 0.111(5) 0.002(3) 0.018(3) -0.001(2)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.289(3) 3_656 ?
Cd1 O1 2.289(3) . ?
Cd1 N1 2.318(3) . ?
Cd1 N1 2.318(3) 3_656 ?
Cd1 N2 2.335(3) 4_565 ?
Cd1 N2 2.335(3) 2_646 ?
S1 O2 1.440(6) . ?
S1 O1 1.441(4) . ?
S1 O3 1.447(4) . ?
S1 C22 1.911(5) . ?
N1 C1 1.312(5) . ?
N1 C2 1.378(6) . ?
N2 C18 1.315(5) . ?
N2 C20 1.379(6) . ?
N3 C1 1.345(6) . ?
N3 C3 1.367(6) . ?
N3 C4 1.437(5) . ?
N4 C18 1.348(5) . ?
N4 C19 1.375(5) . ?
N4 C11 1.445(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C17 1.389(6) . ?
C4 C5 1.399(6) . ?
C5 C6 1.416(6) . ?
C5 C10 1.436(6) . ?
C6 C7 1.356(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.347(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.424(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(6) . ?
C11 C12 1.389(6) . ?
C12 C13 1.423(6) . ?
C12 C17 1.439(6) . ?
C13 C14 1.352(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.419(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.346(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.430(6) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.355(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C24A C23 1.128(13) . ?
C24A C25A 1.356(19) . ?
C24A H24A 0.9300 . ?
C25A C22 1.430(12) . ?
C25A H25A 0.9300 . ?
C26A C22 1.207(12) . ?
C26A C27A 1.376(19) . ?
C26A H26A 0.9300 . ?
C27A C23 1.479(12) . ?
C27A H27A 0.9300 . ?
C28A C23 1.628(14) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C24B C23 1.3900 . ?
C24B C22 1.3900 . ?
C24B H24B 0.9300 . ?
C23 C27B 1.3900 . ?
C23 H23 0.9300 . ?
C27B C26B 1.3900 . ?
C27B C28B 1.634(15) . ?
C26B C25B 1.3900 . ?
C26B H26B 0.9300 . ?
C25B C22 1.3900 . ?
C25B H25B 0.9300 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
O4 C21 1.417(12) . ?
O4 H4 0.8200 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O5A C29A 1.375(16) . ?
O5A C32A 1.44(2) . ?
O6A C31A 1.432(18) . ?
O6A C30A 1.435(19) . ?
C29A C30A 1.472(18) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C32A 1.59(2) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
O5B C29B 1.39(2) . ?
O5B C32B 1.49(2) . ?
O6B C30B 1.33(2) . ?
O6B C31B 1.414(19) . ?
C29B C30B 1.52(2) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B C32B 1.476(19) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0 3_656 . ?
O1 Cd1 N1 92.07(13) 3_656 . ?
O1 Cd1 N1 87.94(13) . . ?
O1 Cd1 N1 87.93(13) 3_656 3_656 ?
O1 Cd1 N1 92.06(13) . 3_656 ?
N1 Cd1 N1 180.0 . 3_656 ?
O1 Cd1 N2 88.22(14) 3_656 4_565 ?
O1 Cd1 N2 91.78(14) . 4_565 ?
N1 Cd1 N2 90.40(12) . 4_565 ?
N1 Cd1 N2 89.60(12) 3_656 4_565 ?
O1 Cd1 N2 91.78(14) 3_656 2_646 ?
O1 Cd1 N2 88.22(14) . 2_646 ?
N1 Cd1 N2 89.60(12) . 2_646 ?
N1 Cd1 N2 90.40(12) 3_656 2_646 ?
N2 Cd1 N2 180.00(15) 4_565 2_646 ?
O2 S1 O1 111.5(3) . . ?
O2 S1 O3 113.8(4) . . ?
O1 S1 O3 112.1(3) . . ?
O2 S1 C22 111.7(4) . . ?
O1 S1 C22 99.4(2) . . ?
O3 S1 C22 107.3(3) . . ?
S1 O1 Cd1 147.0(3) . . ?
C1 N1 C2 105.4(4) . . ?
C1 N1 Cd1 126.2(3) . . ?
C2 N1 Cd1 128.3(3) . . ?
C18 N2 C20 106.2(3) . . ?
C18 N2 Cd1 125.7(3) . 2_656 ?
C20 N2 Cd1 128.1(3) . 2_656 ?
C1 N3 C3 107.1(4) . . ?
C1 N3 C4 127.4(4) . . ?
C3 N3 C4 125.5(4) . . ?
C18 N4 C19 107.7(3) . . ?
C18 N4 C11 126.9(4) . . ?
C19 N4 C11 125.3(4) . . ?
N1 C1 N3 111.5(4) . . ?
N1 C1 H1 124.2 . . ?
N3 C1 H1 124.2 . . ?
C3 C2 N1 109.7(4) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N3 106.3(4) . . ?
C2 C3 H3 126.9 . . ?
N3 C3 H3 126.9 . . ?
C17 C4 C5 123.3(4) . . ?
C17 C4 N3 118.7(4) . . ?
C5 C4 N3 117.9(4) . . ?
C4 C5 C6 123.0(4) . . ?
C4 C5 C10 118.1(4) . . ?
C6 C5 C10 118.8(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 123.7(4) . . ?
C11 C10 C5 118.3(4) . . ?
C9 C10 C5 118.0(4) . . ?
C12 C11 C10 123.6(4) . . ?
C12 C11 N4 118.3(4) . . ?
C10 C11 N4 118.1(4) . . ?
C11 C12 C13 123.4(4) . . ?
C11 C12 C17 118.1(4) . . ?
C13 C12 C17 118.5(4) . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C4 C17 C16 123.3(4) . . ?
C4 C17 C12 118.5(4) . . ?
C16 C17 C12 118.2(4) . . ?
N2 C18 N4 110.8(4) . . ?
N2 C18 H18 124.6 . . ?
N4 C18 H18 124.6 . . ?
C20 C19 N4 105.9(4) . . ?
C20 C19 H19 127.1 . . ?
N4 C19 H19 127.1 . . ?
C19 C20 N2 109.5(4) . . ?
C19 C20 H20 125.2 . . ?
N2 C20 H20 125.2 . . ?
C23 C24A C25A 121.7(11) . . ?
C23 C24A H24A 119.2 . . ?
C25A C24A H24A 119.2 . . ?
C24A C25A C22 106.3(11) . . ?
C24A C25A H25A 126.9 . . ?
C22 C25A H25A 126.9 . . ?
C22 C26A C27A 110.3(11) . . ?
C22 C26A H26A 124.8 . . ?
C27A C26A H26A 124.8 . . ?
C26A C27A C23 112.9(10) . . ?
C26A C27A H27A 123.6 . . ?
C23 C27A H27A 123.6 . . ?
C23 C28A H28A 109.5 . . ?
C23 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C23 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C23 C24B C22 120.0 . . ?
C23 C24B H24B 120.0 . . ?
C22 C24B H24B 120.0 . . ?
C27B C23 C24B 120.0 . . ?
C24A C23 C27A 126.3(10) . . ?
C24A C23 C28A 126.6(9) . . ?
C27A C23 C28A 106.5(7) . . ?
C27B C23 H23 120.0 . . ?
C24B C23 H23 120.0 . . ?
C23 C27B C26B 120.0 . . ?
C23 C27B C28B 116.1(5) . . ?
C26B C27B C28B 123.8(5) . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C25B C22 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C22 C25B H25B 120.0 . . ?
C25B C22 C24B 120.0 . . ?
C26A C22 C25A 126.5(8) . . ?
C26A C22 S1 106.3(8) . . ?
C25B C22 S1 112.5(3) . . ?
C24B C22 S1 127.5(3) . . ?
C25A C22 S1 102.3(7) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C21 O4 H4 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29A O5A C32A 112.8(11) . . ?
C31A O6A C30A 109.5(11) . . ?
O5A C29A C30A 112.5(12) . . ?
O5A C29A H29A 109.1 . . ?
C30A C29A H29A 109.1 . . ?
O5A C29A H29B 109.1 . . ?
C30A C29A H29B 109.1 . . ?
H29A C29A H29B 107.8 . . ?
O6A C30A C29A 110.5(14) . . ?
O6A C30A H30A 109.6 . . ?
C29A C30A H30A 109.6 . . ?
O6A C30A H30B 109.6 . . ?
C29A C30A H30B 109.6 . . ?
H30A C30A H30B 108.1 . . ?
O6A C31A C32A 111.5(13) . . ?
O6A C31A H31A 109.3 . . ?
C32A C31A H31A 109.3 . . ?
O6A C31A H31B 109.3 . . ?
C32A C31A H31B 109.3 . . ?
H31A C31A H31B 108.0 . . ?
O5A C32A C31A 106.0(15) . . ?
O5A C32A H32A 110.5 . . ?
C31A C32A H32A 110.5 . . ?
O5A C32A H32B 110.5 . . ?
C31A C32A H32B 110.5 . . ?
H32A C32A H32B 108.7 . . ?
C29B O5B C32B 103.3(11) . . ?
C30B O6B C31B 111.4(12) . . ?
O5B C29B C30B 111.9(13) . . ?
O5B C29B H29C 109.2 . . ?
C30B C29B H29C 109.2 . . ?
O5B C29B H29D 109.2 . . ?
C30B C29B H29D 109.2 . . ?
H29C C29B H29D 107.9 . . ?
O6B C30B C29B 114.1(16) . . ?
O6B C30B H30C 108.7 . . ?
C29B C30B H30C 108.7 . . ?
O6B C30B H30D 108.7 . . ?
C29B C30B H30D 108.7 . . ?
H30C C30B H30D 107.6 . . ?
O6B C31B C32B 109.0(13) . . ?
O6B C31B H31C 109.9 . . ?
C32B C31B H31C 109.9 . . ?
O6B C31B H31D 109.9 . . ?
C32B C31B H31D 109.9 . . ?
H31C C31B H31D 108.3 . . ?
C31B C32B O5B 112.2(14) . . ?
C31B C32B H32C 109.2 . . ?
O5B C32B H32C 109.2 . . ?
C31B C32B H32D 109.2 . . ?
O5B C32B H32D 109.2 . . ?
H32C C32B H32D 107.9 . . ?
_refine_diff_density_max 1.909
_refine_diff_density_min -1.423
_refine_diff_density_rms 0.088
_shelx_res_file
;
TITL sv-2-33_a.res in P2(1)/n
sv-2-33.res
created by SHELXL-2016/6 at 16:40:31 on 11-May-2017
REM Old TITL SV-2-33
REM SHELXT solution in P2(1)/n
REM R1 0.169, Rweak 0.005, Alpha 0.034, Orientation as input
REM Formula found by SHELXT: C62 Cd N12 O8 S2
CELL 0.71073 10.6432 13.388 21.5624 90 91.374 90
ZERR 2 0.0003 0.0004 0.0006 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cd N O S
UNIT 128 132 2 16 24 4
EQIV $1 1-X,1-Y,1-Z
DANG 4.1 C26B C26B_$1
EADP C30B C29B O5B O6B C32B C31B
EADP C30A O6A C31A C32A C29A O5A
EADP S1 C22 C24B C23 C27B C26B C25B C26A C27A C24A C25A C28B C28A
L.S. 10
PLAN 20
BOND $H
list 4
fmap 2
acta
REM
REM
REM
WGHT 0.067000 9.620008
FVAR 0.36846 0.50048
CD1 3 0.500000 0.000000 0.500000 10.50000 0.03356 0.03740 =
0.02122 -0.00255 -0.00835 0.00167
S1 6 0.671370 0.173799 0.408017 11.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
O1 5 0.608282 0.132305 0.460496 11.00000 0.08462 0.05019 =
0.05361 0.00770 0.01654 -0.01646
O2 5 0.798274 0.137257 0.404491 11.00000 0.04397 0.27025 =
0.09327 0.01955 0.00429 0.00681
O3 5 0.598419 0.162493 0.350932 11.00000 0.07899 0.11202 =
0.05533 0.01937 -0.02001 -0.01768
N1 4 0.456182 0.099067 0.584963 11.00000 0.03694 0.04140 =
0.02878 -0.00645 -0.00583 -0.00110
N2 4 0.813548 0.448419 0.950536 11.00000 0.03542 0.04278 =
0.02673 -0.00121 -0.00897 -0.00134
N3 4 0.482707 0.188395 0.669687 11.00000 0.03215 0.04267 =
0.03256 -0.00959 -0.00399 -0.00016
N4 4 0.683901 0.378395 0.883062 11.00000 0.03413 0.04143 =
0.02814 -0.00747 -0.00568 0.00074
C1 1 0.536736 0.127707 0.628394 11.00000 0.03766 0.04554 =
0.03454 -0.01077 -0.00571 0.00500
AFIX 43
H1 2 0.620693 0.108454 0.630379 11.00000 -1.20000
AFIX 0
C2 1 0.344201 0.144224 0.599241 11.00000 0.03205 0.05493 =
0.04359 -0.01515 -0.00723 0.00015
AFIX 43
H2 2 0.269163 0.137320 0.576655 11.00000 -1.20000
AFIX 0
C3 1 0.359938 0.199957 0.650944 11.00000 0.02898 0.05960 =
0.05510 -0.02227 -0.00222 0.00265
AFIX 43
H3 2 0.299367 0.238555 0.670040 11.00000 -1.20000
AFIX 0
C4 1 0.541030 0.234096 0.723372 11.00000 0.02964 0.04072 =
0.03053 -0.01044 -0.00390 0.00105
C5 1 0.586103 0.331680 0.717518 11.00000 0.02890 0.04211 =
0.02967 -0.00635 -0.00133 0.00221
C6 1 0.583890 0.384413 0.660570 11.00000 0.04256 0.05335 =
0.03084 -0.00420 -0.00589 -0.00457
AFIX 43
H6 2 0.552464 0.353394 0.624859 11.00000 -1.20000
AFIX 0
C7 1 0.626994 0.479540 0.657432 11.00000 0.05369 0.05429 =
0.03751 0.00713 -0.00451 -0.00766
AFIX 43
H7 2 0.625978 0.512833 0.619569 11.00000 -1.20000
AFIX 0
C8 1 0.673353 0.528282 0.711252 11.00000 0.04767 0.04263 =
0.05130 0.00195 -0.00232 -0.01038
AFIX 43
H8 2 0.701637 0.593831 0.708579 11.00000 -1.20000
AFIX 0
C9 1 0.677241 0.481214 0.766489 11.00000 0.03949 0.04352 =
0.03856 -0.00564 -0.00594 -0.00582
AFIX 43
H9 2 0.707494 0.514946 0.801470 11.00000 -1.20000
AFIX 0
C10 1 0.635702 0.380547 0.772108 11.00000 0.03100 0.03862 =
0.03240 -0.00660 -0.00367 0.00001
C11 1 0.637450 0.327874 0.827886 11.00000 0.03116 0.03979 =
0.02944 -0.00879 -0.00552 -0.00020
C12 1 0.594967 0.230305 0.833532 11.00000 0.03310 0.04005 =
0.03281 -0.00284 -0.00113 0.00287
C13 1 0.599303 0.176096 0.890333 11.00000 0.05279 0.05083 =
0.03397 -0.00132 -0.00250 0.00258
AFIX 43
H13 2 0.632131 0.206371 0.925999 11.00000 -1.20000
AFIX 0
C14 1 0.556349 0.081186 0.893151 11.00000 0.06787 0.04964 =
0.04691 0.00771 0.00414 0.00145
AFIX 43
H14 2 0.560578 0.046827 0.930628 11.00000 -1.20000
AFIX 0
C15 1 0.504891 0.033431 0.839556 11.00000 0.05703 0.03743 =
0.05764 -0.00028 0.00947 -0.00360
AFIX 43
H15 2 0.475063 -0.031673 0.842302 11.00000 -1.20000
AFIX 0
C16 1 0.498916 0.081606 0.784796 11.00000 0.04347 0.03989 =
0.04674 -0.00880 0.00279 -0.00144
AFIX 43
H16 2 0.464773 0.049266 0.750141 11.00000 -1.20000
AFIX 0
C17 1 0.544152 0.181669 0.778957 11.00000 0.03089 0.03806 =
0.03706 -0.00642 -0.00045 0.00128
C18 1 0.805159 0.393524 0.900044 11.00000 0.03366 0.04263 =
0.02826 -0.00320 -0.00542 0.00184
AFIX 43
H18 2 0.873540 0.368536 0.878922 11.00000 -1.20000
AFIX 0
C19 1 0.610658 0.426656 0.925360 11.00000 0.03377 0.05066 =
0.03158 -0.00692 -0.00288 0.00469
AFIX 43
H19 2 0.523349 0.429261 0.925546 11.00000 -1.20000
AFIX 0
C20 1 0.691844 0.469625 0.966704 11.00000 0.03998 0.04878 =
0.02631 -0.00500 -0.00403 0.00357
AFIX 43
H20 2 0.669010 0.507586 1.000753 11.00000 -1.20000
AFIX 0
PART 1
C24A 1 0.705756 0.457831 0.384418 21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 43
H24A 2 0.697725 0.504514 0.352631 21.00000 -1.20000
AFIX 0
C25A 1 0.684465 0.360027 0.371646 21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 43
H25A 2 0.681646 0.330178 0.332691 21.00000 -1.20000
AFIX 0
C26A 1 0.733359 0.320579 0.475994 21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 43
H26A 2 0.762518 0.267757 0.500372 21.00000 -1.20000
AFIX 0
C27A 1 0.759447 0.419707 0.487153 21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 43
H27A 2 0.790456 0.443730 0.524985 21.00000 -1.20000
AFIX 0
C28A 1 0.771046 0.597293 0.453173 21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 137
H28A 2 0.770951 0.639531 0.417194 21.00000 -1.50000
H28B 2 0.853366 0.597095 0.472370 21.00000 -1.50000
H28C 2 0.711269 0.622032 0.482065 21.00000 -1.50000
AFIX 66
PART 0
PART 2
C24B 1 0.747154 0.387213 0.410567 -21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 43
H24B 2 0.810129 0.372791 0.382775 -21.00000 -1.20000
AFIX 65
PART 0
C23 1 0.732966 0.484013 0.432630 11.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
PART 2
AFIX 43
H23 2 0.786448 0.534357 0.419600 -21.00000 -1.20000
AFIX 65
C27B 1 0.638842 0.505569 0.474169 -21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
C26B 1 0.558907 0.430325 0.493644 -21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 43
H26B 2 0.495932 0.444747 0.521436 -21.00000 -1.20000
AFIX 65
C25B 1 0.573093 0.333524 0.471581 -21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 43
H25B 2 0.519611 0.283181 0.484612 -21.00000 -1.20000
AFIX 65
PART 0
C22 1 0.667216 0.311967 0.430043 11.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 0
PART 2
C28B 1 0.623551 0.622979 0.493250 -21.00000 0.05812 0.09662 =
0.05084 0.02593 -0.00658 -0.02100
AFIX 137
H28D 2 0.678317 0.637790 0.528064 -21.00000 -1.50000
H28E 2 0.538095 0.635738 0.504123 -21.00000 -1.50000
H28F 2 0.645258 0.664392 0.458775 -21.00000 -1.50000
AFIX 0
PART 0
O4 5 0.754139 0.105564 0.248693 11.00000 0.20614 0.10085 =
0.13887 0.00023 0.08660 0.01726
AFIX 147
H4 2 0.702611 0.119641 0.274977 11.00000 -1.50000
AFIX 0
C21 1 0.823634 0.020378 0.268144 11.00000 0.07561 0.07647 =
0.27758 -0.02517 0.05636 -0.00549
AFIX 137
H21A 2 0.877788 -0.000267 0.235561 11.00000 -1.50000
H21B 2 0.766799 -0.032889 0.277561 11.00000 -1.50000
H21C 2 0.873386 0.036590 0.304484 11.00000 -1.50000
AFIX 0
PART 1
O5A 5 0.541314 0.209689 0.095732 21.00000 0.06882 0.08198 =
0.08031 0.01025 0.00542 0.01637
O6A 5 0.317495 0.295892 0.137047 21.00000 0.06882 0.08198 =
0.08031 0.01025 0.00542 0.01637
C29A 1 0.458626 0.257838 0.055897 21.00000 0.06882 0.08198 =
0.08031 0.01025 0.00542 0.01637
AFIX 23
H29A 2 0.463566 0.228074 0.015014 21.00000 -1.20000
H29B 2 0.483110 0.327384 0.052560 21.00000 -1.20000
AFIX 0
C30A 1 0.328009 0.252412 0.076577 21.00000 0.06882 0.08198 =
0.08031 0.01025 0.00542 0.01637
AFIX 23
H30A 2 0.273395 0.287685 0.047334 21.00000 -1.20000
H30B 2 0.301293 0.183181 0.077751 21.00000 -1.20000
AFIX 0
C31A 1 0.401669 0.246168 0.179669 21.00000 0.06882 0.08198 =
0.08031 0.01025 0.00542 0.01637
AFIX 23
H31A 2 0.376532 0.176854 0.183579 21.00000 -1.20000
H31B 2 0.396422 0.277125 0.220197 21.00000 -1.20000
AFIX 0
C32A 1 0.542622 0.251126 0.157306 21.00000 0.06882 0.08198 =
0.08031 0.01025 0.00542 0.01637
AFIX 23
H32A 2 0.572075 0.319680 0.156814 21.00000 -1.20000
H32B 2 0.597410 0.212566 0.184780 21.00000 -1.20000
AFIX 0
PART 0
PART 2
O5B 5 0.570240 0.235053 0.141864 -21.00000 0.06640 0.07150 =
0.11117 0.00161 0.01808 -0.00070
O6B 5 0.325894 0.298436 0.176666 -21.00000 0.06640 0.07150 =
0.11117 0.00161 0.01808 -0.00070
C29B 1 0.497867 0.301691 0.107115 -21.00000 0.06640 0.07150 =
0.11117 0.00161 0.01808 -0.00070
AFIX 23
H29C 2 0.514192 0.292140 0.063449 -21.00000 -1.20000
H29D 2 0.521930 0.369419 0.118094 -21.00000 -1.20000
AFIX 0
C30B 1 0.358212 0.287931 0.117800 -21.00000 0.06640 0.07150 =
0.11117 0.00161 0.01808 -0.00070
AFIX 23
H30C 2 0.311814 0.336212 0.092738 -21.00000 -1.20000
H30D 2 0.333542 0.221822 0.103700 -21.00000 -1.20000
AFIX 0
C31B 1 0.398441 0.235893 0.216379 -21.00000 0.06640 0.07150 =
0.11117 0.00161 0.01808 -0.00070
AFIX 23
H31C 2 0.379797 0.166412 0.207326 -21.00000 -1.20000
H31D 2 0.378075 0.248845 0.259243 -21.00000 -1.20000
AFIX 0
C32B 1 0.532963 0.255828 0.206859 -21.00000 0.06640 0.07150 =
0.11117 0.00161 0.01808 -0.00070
AFIX 23
H32C 2 0.582861 0.214567 0.235038 -21.00000 -1.20000
H32D 2 0.550808 0.325176 0.216674 -21.00000 -1.20000
AFIX 0
HKLF 4
REM sv-2-33_a.res in P2(1)/n
REM R1 = 0.0583 for 4506 Fo > 4sig(Fo) and 0.0692 for all 5455 data
REM 354 parameters refined using 1 restraints
END
WGHT 0.0669 9.6478
REM Highest difference peak 1.909, deepest hole -1.423, 1-sigma level 0.088
Q1 1 0.7150 0.2852 0.4134 11.00000 0.05 1.91
Q2 1 0.7651 0.4948 0.4537 11.00000 0.05 1.17
Q3 1 0.5472 0.3542 0.4784 11.00000 0.05 1.01
Q4 1 0.5522 0.4654 0.4893 11.00000 0.05 0.81
Q5 1 0.6308 0.5311 0.4638 11.00000 0.05 0.72
Q6 1 0.7682 0.1936 0.3840 11.00000 0.05 0.68
Q7 1 0.6644 0.1462 0.4046 11.00000 0.05 0.68
Q8 1 0.6449 0.2222 0.4048 11.00000 0.05 0.67
Q9 1 0.7016 0.3841 0.4070 11.00000 0.05 0.66
Q10 1 0.7806 0.1026 0.4026 11.00000 0.05 0.65
Q11 1 0.5136 0.2006 0.0593 11.00000 0.05 0.46
Q12 1 0.6793 0.4991 0.4189 11.00000 0.05 0.43
Q13 1 0.7916 0.3122 0.4649 11.00000 0.05 0.40
Q14 1 0.5363 0.2154 0.3547 11.00000 0.05 0.40
Q15 1 0.7888 0.1760 0.4255 11.00000 0.05 0.37
Q16 1 0.8305 0.1387 0.2755 11.00000 0.05 0.35
Q17 1 0.7007 0.4600 0.3696 11.00000 0.05 0.34
Q18 1 0.6135 0.3188 0.4397 11.00000 0.05 0.34
Q19 1 0.6596 0.2032 0.3449 11.00000 0.05 0.34
Q20 1 0.8687 0.0117 0.3460 11.00000 0.05 0.33
;
_shelx_res_checksum 18740
_exptl_crystal_preparation ', Luminescent'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1549446'
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2014/7
_shelx_SHELXL_version_number 2014/7
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C54 H42 N8 O6 S2 Zn,2(C H2 Cl2),2(C H4 O)'
_chemical_formula_sum 'C58 H54 Cl4 N8 O8 S2 Zn'
_chemical_formula_weight 1262.38
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 11.7749(19)
_cell_length_b 12.2678(19)
_cell_length_c 12.1740(19)
_cell_angle_alpha 111.157(12)
_cell_angle_beta 93.629(13)
_cell_angle_gamma 110.389(12)
_cell_volume 1500.9(4)
_cell_formula_units_Z 1
_cell_measurement_temperature 298(2)
_cell_measurement_reflns_used 17453
_cell_measurement_theta_min 1.83
_cell_measurement_theta_max 25.63
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.397
_exptl_crystal_F_000 652
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.380
_exptl_crystal_size_mid 0.287
_exptl_crystal_size_min 0.240
_exptl_absorpt_coefficient_mu 0.716
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_type integration
_exptl_absorpt_correction_T_min 0.1359
_exptl_absorpt_correction_T_max 0.4275
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 298(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type 'STOE IPDS 2'
_diffrn_measurement_method 'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number 19284
_diffrn_reflns_av_unetI/netI 0.0641
_diffrn_reflns_av_R_equivalents 0.1103
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_theta_min 1.837
_diffrn_reflns_theta_max 25.172
_diffrn_reflns_theta_full 25.172
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total 5343
_reflns_number_gt 4448
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'STOE X-AREA'
_computing_cell_refinement 'STOE X-AREA'
_computing_data_reduction 'STOE X-RED'
_computing_structure_solution 'olex2.solve (Bourhis et al., 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.4657P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 5343
_refine_ls_number_parameters 370
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0622
_refine_ls_R_factor_gt 0.0518
_refine_ls_wR_factor_ref 0.1386
_refine_ls_wR_factor_gt 0.1312
_refine_ls_goodness_of_fit_ref 1.035
_refine_ls_restrained_S_all 1.035
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.04455(16) Uani 1 2 d S . P . .
S1 S 0.73284(7) 0.57426(7) 0.75089(6) 0.0537(2) Uani 1 1 d . . . . .
O1 O 0.6458(2) 0.5469(2) 0.64498(19) 0.0672(6) Uani 1 1 d . . . . .
O2 O 0.7706(3) 0.4718(2) 0.7384(3) 0.0798(7) Uani 1 1 d . . . . .
O3 O 0.6873(2) 0.6173(2) 0.85978(19) 0.0721(7) Uani 1 1 d . . . . .
N1 N 0.3691(2) 0.3885(2) 0.5707(2) 0.0513(6) Uani 1 1 d . . . . .
N2 N 0.2086(2) 0.2327(2) 0.5767(2) 0.0502(6) Uani 1 1 d . . . . .
N3 N 0.5296(2) 0.3345(2) 0.3929(2) 0.0520(6) Uani 1 1 d . . . . .
N4 N 0.5352(3) 0.1741(2) 0.2392(2) 0.0558(6) Uani 1 1 d . . . . .
C1 C 0.3685(3) 0.4065(3) 0.6894(3) 0.0572(8) Uani 1 1 d . . . . .
H1 H 0.4270 0.4742 0.7559 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2707(3) 0.3113(3) 0.6948(3) 0.0568(8) Uani 1 1 d . . . . .
H2 H 0.2495 0.3009 0.7637 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2719(3) 0.2833(3) 0.5063(3) 0.0514(7) Uani 1 1 d . . . . .
H3 H 0.2493 0.2479 0.4226 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4983(3) 0.2719(3) 0.2741(2) 0.0530(7) Uani 1 1 d . . . . .
H4 H 0.4568 0.2923 0.2219 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5891(4) 0.2743(3) 0.4351(3) 0.0644(9) Uani 1 1 d . . . . .
H5 H 0.6216 0.2981 0.5158 0.077 Uiso 1 1 calc R U . . .
C6 C 0.5932(4) 0.1757(3) 0.3421(3) 0.0715(10) Uani 1 1 d . . . . .
H6 H 0.6283 0.1197 0.3462 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6134(3) 0.1090(3) 0.0560(3) 0.0545(7) Uani 1 1 d . . . . .
C8 C 0.5162(3) 0.0856(3) 0.1162(2) 0.0537(7) Uani 1 1 d . . . . .
C9 C 0.4040(3) -0.0188(3) 0.0655(3) 0.0542(7) Uani 1 1 d . . . . .
C10 C 0.3053(3) -0.0438(3) 0.1272(3) 0.0662(9) Uani 1 1 d . . . . .
H10 H 0.3156 0.0127 0.2062 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1976(4) -0.1469(4) 0.0741(3) 0.0737(10) Uani 1 1 d . . . . .
H11 H 0.1346 -0.1603 0.1162 0.088 Uiso 1 1 calc R U . . .
C12 C 0.1802(4) -0.2350(4) -0.0459(3) 0.0741(10) Uani 1 1 d . . . . .
H12 H 0.1057 -0.3061 -0.0819 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2709(3) -0.2169(3) -0.1085(3) 0.0656(8) Uani 1 1 d . . . . .
H13 H 0.2576 -0.2757 -0.1871 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1176(3) 0.0012(3) 0.4801(2) 0.0482(6) Uani 1 1 d . . . . .
C15 C 0.1017(3) 0.1141(3) 0.5366(2) 0.0477(6) Uani 1 1 d . . . . .
C16 C -0.0122(3) 0.1178(3) 0.5577(2) 0.0484(6) Uani 1 1 d . . . . .
C17 C -0.0294(3) 0.2328(3) 0.6127(3) 0.0609(8) Uani 1 1 d . . . . .
H17 H 0.0382 0.3104 0.6378 0.073 Uiso 1 1 calc R U . . .
C18 C -0.1423(4) 0.2318(3) 0.6292(3) 0.0711(9) Uani 1 1 d . . . . .
H18 H -0.1513 0.3083 0.6661 0.085 Uiso 1 1 calc R U . . .
C19 C -0.2463(3) 0.1151(4) 0.5905(3) 0.0697(9) Uani 1 1 d . . . . .
H19 H -0.3236 0.1157 0.6015 0.084 Uiso 1 1 calc R U . . .
C20 C -0.2357(3) 0.0026(3) 0.5379(3) 0.0591(8) Uani 1 1 d . . . . .
H20 H -0.3055 -0.0731 0.5131 0.071 Uiso 1 1 calc R U . . .
C21 C 1.1854(4) 1.0218(5) 0.7838(5) 0.1118(17) Uani 1 1 d . . . . .
H21A H 1.1665 1.0952 0.7983 0.168 Uiso 1 1 calc R U . . .
H21B H 1.2166 1.0018 0.7113 0.168 Uiso 1 1 calc R U . . .
H21C H 1.2471 1.0396 0.8506 0.168 Uiso 1 1 calc R U . . .
C22 C 1.0699(3) 0.9104(4) 0.7701(4) 0.0756(10) Uani 1 1 d . . . . .
C23 C 0.9837(4) 0.9289(4) 0.8384(4) 0.0773(10) Uani 1 1 d . . . . .
H23 H 0.9942 1.0114 0.8877 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8820(3) 0.8270(3) 0.8349(3) 0.0658(8) Uani 1 1 d . . . . .
H24 H 0.8257 0.8410 0.8828 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8644(3) 0.7050(3) 0.7603(2) 0.0544(7) Uani 1 1 d . . . . .
C26 C 0.9485(3) 0.6852(4) 0.6876(3) 0.0696(9) Uani 1 1 d . . . . .
H26 H 0.9364 0.6030 0.6355 0.083 Uiso 1 1 calc R U . . .
C27 C 1.0494(4) 0.7881(4) 0.6936(4) 0.0787(10) Uani 1 1 d . . . . .
H27 H 1.1051 0.7746 0.6447 0.094 Uiso 1 1 calc R U . . .
O4 O 0.8680(3) 0.6870(3) 1.0726(3) 0.1055(10) Uani 1 1 d . . . . .
H4A H 0.8070 0.6704 1.0233 0.158 Uiso 1 1 calc R U . . .
C28 C 0.8841(5) 0.5753(5) 1.0566(4) 0.1108(16) Uani 1 1 d . . . . .
H28A H 0.8894 0.5341 0.9746 0.166 Uiso 1 1 calc R U . . .
H28B H 0.8148 0.5193 1.0742 0.166 Uiso 1 1 calc R U . . .
H28C H 0.9591 0.5956 1.1099 0.166 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51605(13) 0.67680(13) 1.03113(11) 0.1078(4) Uani 1 1 d . . . . .
Cl2 Cl 0.50767(11) 0.82848(12) 1.27293(11) 0.1017(4) Uani 1 1 d . . . . .
C29 C 0.4245(4) 0.6990(4) 1.1368(4) 0.0942(13) Uani 1 1 d . . . . .
H29A H 0.3905 0.6225 1.1514 0.113 Uiso 1 1 calc R U . . .
H29B H 0.3556 0.7126 1.1044 0.113 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0521(3) 0.0345(2) 0.0361(2) 0.00789(18) 0.01304(18) 0.01128(19)
S1 0.0605(5) 0.0522(4) 0.0421(4) 0.0134(3) 0.0090(3) 0.0220(4)
O1 0.0627(13) 0.0675(14) 0.0526(12) 0.0190(11) -0.0020(10) 0.0131(11)
O2 0.0979(19) 0.0676(15) 0.0937(18) 0.0399(14) 0.0341(15) 0.0459(14)
O3 0.0763(15) 0.0790(15) 0.0470(12) 0.0141(11) 0.0220(11) 0.0259(13)
N1 0.0560(14) 0.0453(12) 0.0411(12) 0.0136(10) 0.0130(10) 0.0109(11)
N2 0.0499(13) 0.0450(12) 0.0455(12) 0.0168(10) 0.0114(10) 0.0089(10)
N3 0.0664(15) 0.0427(12) 0.0379(11) 0.0095(10) 0.0135(11) 0.0187(11)
N4 0.0800(17) 0.0467(13) 0.0356(12) 0.0063(10) 0.0113(11) 0.0307(13)
C1 0.0625(18) 0.0497(16) 0.0411(15) 0.0109(13) 0.0129(13) 0.0095(14)
C2 0.0623(18) 0.0554(17) 0.0386(14) 0.0159(13) 0.0122(13) 0.0109(14)
C3 0.0550(16) 0.0460(15) 0.0443(14) 0.0177(12) 0.0119(12) 0.0108(13)
C4 0.0710(19) 0.0424(14) 0.0394(14) 0.0085(12) 0.0138(13) 0.0239(14)
C5 0.098(3) 0.0563(18) 0.0380(15) 0.0123(13) 0.0124(15) 0.0371(18)
C6 0.108(3) 0.066(2) 0.0468(17) 0.0129(15) 0.0082(17) 0.053(2)
C7 0.0705(19) 0.0480(15) 0.0427(15) 0.0119(12) 0.0103(13) 0.0282(14)
C8 0.076(2) 0.0457(15) 0.0358(13) 0.0065(12) 0.0110(13) 0.0304(15)
C9 0.0721(19) 0.0502(16) 0.0421(14) 0.0132(13) 0.0132(13) 0.0322(15)
C10 0.083(2) 0.066(2) 0.0499(17) 0.0175(15) 0.0215(16) 0.0352(19)
C11 0.076(2) 0.082(2) 0.067(2) 0.0312(19) 0.0250(18) 0.033(2)
C12 0.072(2) 0.067(2) 0.070(2) 0.0243(18) 0.0079(18) 0.0185(18)
C13 0.077(2) 0.0553(18) 0.0521(17) 0.0127(15) 0.0065(16) 0.0234(16)
C14 0.0493(15) 0.0492(15) 0.0436(14) 0.0177(12) 0.0118(12) 0.0178(13)
C15 0.0477(15) 0.0435(14) 0.0442(14) 0.0165(12) 0.0098(12) 0.0112(12)
C16 0.0535(16) 0.0452(14) 0.0452(14) 0.0182(12) 0.0120(12) 0.0181(12)
C17 0.069(2) 0.0483(16) 0.0613(18) 0.0168(14) 0.0152(15) 0.0243(15)
C18 0.080(2) 0.066(2) 0.072(2) 0.0203(17) 0.0216(18) 0.0425(19)
C19 0.062(2) 0.083(2) 0.073(2) 0.0294(19) 0.0226(17) 0.0409(19)
C20 0.0518(17) 0.0643(19) 0.0587(18) 0.0230(15) 0.0171(14) 0.0218(15)
C21 0.087(3) 0.115(4) 0.118(4) 0.069(3) 0.012(3) 0.003(3)
C22 0.063(2) 0.085(3) 0.074(2) 0.042(2) 0.0064(18) 0.0166(19)
C23 0.079(2) 0.061(2) 0.073(2) 0.0185(18) 0.0072(19) 0.0170(18)
C24 0.067(2) 0.0599(19) 0.0600(19) 0.0164(15) 0.0115(16) 0.0226(16)
C25 0.0567(17) 0.0612(18) 0.0388(14) 0.0148(13) 0.0048(12) 0.0233(14)
C26 0.065(2) 0.074(2) 0.0601(19) 0.0181(17) 0.0118(16) 0.0274(18)
C27 0.064(2) 0.097(3) 0.070(2) 0.031(2) 0.0175(18) 0.029(2)
O4 0.115(3) 0.114(2) 0.0659(18) 0.0287(17) 0.0067(16) 0.033(2)
C28 0.123(4) 0.116(4) 0.081(3) 0.021(3) 0.009(3) 0.056(3)
Cl1 0.1243(10) 0.1220(10) 0.0766(7) 0.0338(7) 0.0342(7) 0.0535(8)
Cl2 0.0917(8) 0.1026(8) 0.0915(7) 0.0167(6) 0.0273(6) 0.0398(6)
C29 0.090(3) 0.095(3) 0.083(3) 0.034(2) 0.022(2) 0.022(2)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.129(2) . ?
Zn1 N1 2.129(2) 2_666 ?
Zn1 N3 2.141(2) 2_666 ?
Zn1 N3 2.141(2) . ?
Zn1 O1 2.142(2) . ?
Zn1 O1 2.142(2) 2_666 ?
S1 O2 1.435(3) . ?
S1 O3 1.451(2) . ?
S1 O1 1.451(2) . ?
S1 C25 1.760(3) . ?
N1 C3 1.311(3) . ?
N1 C1 1.382(4) . ?
N2 C3 1.347(3) . ?
N2 C2 1.381(4) . ?
N2 C15 1.440(3) . ?
N3 C4 1.324(3) . ?
N3 C5 1.374(4) . ?
N4 C4 1.350(4) . ?
N4 C6 1.378(4) . ?
N4 C8 1.445(3) . ?
C1 C2 1.349(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.344(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.400(4) . ?
C7 C13 1.428(4) 2_655 ?
C7 C9 1.441(4) 2_655 ?
C8 C9 1.383(4) . ?
C9 C10 1.427(4) . ?
C9 C7 1.441(4) 2_655 ?
C10 C11 1.347(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.419(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(5) . ?
C12 H12 0.9300 . ?
C13 C7 1.428(4) 2_655 ?
C13 H13 0.9300 . ?
C14 C15 1.391(4) . ?
C14 C20 1.435(4) 2_556 ?
C14 C16 1.437(4) 2_556 ?
C15 C16 1.394(4) . ?
C16 C17 1.419(4) . ?
C16 C14 1.437(4) 2_556 ?
C17 C18 1.353(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(5) . ?
C19 H19 0.9300 . ?
C20 C14 1.435(4) 2_556 ?
C20 H20 0.9300 . ?
C21 C22 1.502(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.375(6) . ?
C22 C23 1.380(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(5) . ?
C26 C27 1.374(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O4 C28 1.395(6) . ?
O4 H4A 0.8200 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 C29 1.737(4) . ?
Cl2 C29 1.744(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 180.00(10) . 2_666 ?
N1 Zn1 N3 90.42(9) . 2_666 ?
N1 Zn1 N3 89.58(9) 2_666 2_666 ?
N1 Zn1 N3 89.58(9) . . ?
N1 Zn1 N3 90.42(9) 2_666 . ?
N3 Zn1 N3 180.0 2_666 . ?
N1 Zn1 O1 90.20(9) . . ?
N1 Zn1 O1 89.80(9) 2_666 . ?
N3 Zn1 O1 89.26(10) 2_666 . ?
N3 Zn1 O1 90.74(10) . . ?
N1 Zn1 O1 89.80(9) . 2_666 ?
N1 Zn1 O1 90.20(9) 2_666 2_666 ?
N3 Zn1 O1 90.74(10) 2_666 2_666 ?
N3 Zn1 O1 89.26(10) . 2_666 ?
O1 Zn1 O1 180.0 . 2_666 ?
O2 S1 O3 113.55(16) . . ?
O2 S1 O1 112.92(16) . . ?
O3 S1 O1 111.22(15) . . ?
O2 S1 C25 107.55(16) . . ?
O3 S1 C25 106.69(14) . . ?
O1 S1 C25 104.18(14) . . ?
S1 O1 Zn1 173.07(15) . . ?
C3 N1 C1 105.5(2) . . ?
C3 N1 Zn1 125.43(19) . . ?
C1 N1 Zn1 129.08(19) . . ?
C3 N2 C2 107.2(2) . . ?
C3 N2 C15 126.7(2) . . ?
C2 N2 C15 126.0(2) . . ?
C4 N3 C5 106.2(2) . . ?
C4 N3 Zn1 127.6(2) . . ?
C5 N3 Zn1 126.14(19) . . ?
C4 N4 C6 107.3(2) . . ?
C4 N4 C8 125.5(3) . . ?
C6 N4 C8 127.2(3) . . ?
C2 C1 N1 110.1(3) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
C1 C2 N2 105.7(3) . . ?
C1 C2 H2 127.2 . . ?
N2 C2 H2 127.2 . . ?
N1 C3 N2 111.6(2) . . ?
N1 C3 H3 124.2 . . ?
N2 C3 H3 124.2 . . ?
N3 C4 N4 110.4(3) . . ?
N3 C4 H4 124.8 . . ?
N4 C4 H4 124.8 . . ?
C6 C5 N3 109.7(3) . . ?
C6 C5 H5 125.1 . . ?
N3 C5 H5 125.1 . . ?
C5 C6 N4 106.4(3) . . ?
C5 C6 H6 126.8 . . ?
N4 C6 H6 126.8 . . ?
C8 C7 C13 123.7(3) . 2_655 ?
C8 C7 C9 118.2(3) . 2_655 ?
C13 C7 C9 118.2(3) 2_655 2_655 ?
C9 C8 C7 123.8(3) . . ?
C9 C8 N4 118.1(3) . . ?
C7 C8 N4 118.1(3) . . ?
C8 C9 C10 123.9(3) . . ?
C8 C9 C7 118.1(3) . 2_655 ?
C10 C9 C7 118.0(3) . 2_655 ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C7 121.2(3) . 2_655 ?
C12 C13 H13 119.4 . . ?
C7 C13 H13 119.4 2_655 . ?
C15 C14 C20 123.2(3) . 2_556 ?
C15 C14 C16 118.8(3) . 2_556 ?
C20 C14 C16 118.0(3) 2_556 2_556 ?
C14 C15 C16 123.2(2) . . ?
C14 C15 N2 118.3(3) . . ?
C16 C15 N2 118.5(2) . . ?
C15 C16 C17 123.4(3) . . ?
C15 C16 C14 118.0(3) . 2_556 ?
C17 C16 C14 118.6(3) . 2_556 ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C14 120.7(3) . 2_556 ?
C19 C20 H20 119.7 . . ?
C14 C20 H20 119.7 2_556 . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.4(3) . . ?
C27 C22 C21 121.4(4) . . ?
C23 C22 C21 120.2(4) . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 S1 120.4(3) . . ?
C26 C25 S1 119.9(2) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 121.5(4) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C28 O4 H4A 109.5 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1 C29 Cl2 112.2(2) . . ?
Cl1 C29 H29A 109.2 . . ?
Cl2 C29 H29A 109.2 . . ?
Cl1 C29 H29B 109.2 . . ?
Cl2 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 0.1(4) . . . . ?
Zn1 N1 C1 C2 -178.0(2) . . . . ?
N1 C1 C2 N2 -0.3(4) . . . . ?
C3 N2 C2 C1 0.4(4) . . . . ?
C15 N2 C2 C1 176.2(3) . . . . ?
C1 N1 C3 N2 0.2(4) . . . . ?
Zn1 N1 C3 N2 178.3(2) . . . . ?
C2 N2 C3 N1 -0.3(4) . . . . ?
C15 N2 C3 N1 -176.2(3) . . . . ?
C5 N3 C4 N4 0.2(3) . . . . ?
Zn1 N3 C4 N4 178.48(19) . . . . ?
C6 N4 C4 N3 -0.2(4) . . . . ?
C8 N4 C4 N3 179.9(3) . . . . ?
C4 N3 C5 C6 -0.1(4) . . . . ?
Zn1 N3 C5 C6 -178.5(2) . . . . ?
N3 C5 C6 N4 0.0(4) . . . . ?
C4 N4 C6 C5 0.1(4) . . . . ?
C8 N4 C6 C5 -180.0(3) . . . . ?
C13 C7 C8 C9 180.0(3) 2_655 . . . ?
C9 C7 C8 C9 -0.5(5) 2_655 . . . ?
C13 C7 C8 N4 -1.3(5) 2_655 . . . ?
C9 C7 C8 N4 178.3(3) 2_655 . . . ?
C4 N4 C8 C9 -84.6(4) . . . . ?
C6 N4 C8 C9 95.5(4) . . . . ?
C4 N4 C8 C7 96.6(4) . . . . ?
C6 N4 C8 C7 -83.3(4) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
N4 C8 C9 C10 0.6(5) . . . . ?
C7 C8 C9 C7 0.5(5) . . . 2_655 ?
N4 C8 C9 C7 -178.3(3) . . . 2_655 ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C7 C9 C10 C11 -1.1(5) 2_655 . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C7 0.1(6) . . . 2_655 ?
C20 C14 C15 C16 -177.8(3) 2_556 . . . ?
C16 C14 C15 C16 -0.6(5) 2_556 . . . ?
C20 C14 C15 N2 1.3(4) 2_556 . . . ?
C16 C14 C15 N2 178.5(2) 2_556 . . . ?
C3 N2 C15 C14 68.5(4) . . . . ?
C2 N2 C15 C14 -106.6(4) . . . . ?
C3 N2 C15 C16 -112.4(3) . . . . ?
C2 N2 C15 C16 72.5(4) . . . . ?
C14 C15 C16 C17 -178.4(3) . . . . ?
N2 C15 C16 C17 2.5(4) . . . . ?
C14 C15 C16 C14 0.6(5) . . . 2_556 ?
N2 C15 C16 C14 -178.5(2) . . . 2_556 ?
C15 C16 C17 C18 178.7(3) . . . . ?
C14 C16 C17 C18 -0.3(5) 2_556 . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C14 0.0(5) . . . 2_556 ?
C27 C22 C23 C24 3.1(6) . . . . ?
C21 C22 C23 C24 -174.5(4) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C23 C24 C25 S1 -178.0(3) . . . . ?
O2 S1 C25 C24 -143.1(3) . . . . ?
O3 S1 C25 C24 -21.0(3) . . . . ?
O1 S1 C25 C24 96.8(3) . . . . ?
O2 S1 C25 C26 39.8(3) . . . . ?
O3 S1 C25 C26 161.9(3) . . . . ?
O1 S1 C25 C26 -80.3(3) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
S1 C25 C26 C27 178.5(3) . . . . ?
C25 C26 C27 C22 0.3(6) . . . . ?
C23 C22 C27 C26 -2.5(6) . . . . ?
C21 C22 C27 C26 175.0(4) . . . . ?
_refine_diff_density_max 0.348
_refine_diff_density_min -0.596
_refine_diff_density_rms 0.059
_shelx_res_file
;
shelx.res created by SHELXL-2014/7
TITL shelxt_a.res in P-1
CELL 0.71073 11.7749 12.2678 12.1740 111.157 93.629 110.389
ZERR 1.00 0.0019 0.0019 0.0019 0.012 0.013 0.012
LATT 1
SFAC C H CL N O S ZN
UNIT 58 54 4 8 8 2 1
MERG 2
MORE -1
FMAP 2
PLAN 20
ACTA 52.00
HTAB 2.00000
BOND $H
CONF
LIST 4
WPDB -2
L.S. 10
WGHT 0.064700 0.465700
FVAR 0.64641
ZN1 7 0.500000 0.500000 0.500000 10.50000 0.05212 0.03452 =
0.03611 0.00789 0.01304 0.01128
S1 6 0.732841 0.574263 0.750886 11.00000 0.06052 0.05217 =
0.04212 0.01345 0.00898 0.02202
O1 5 0.645776 0.546918 0.644975 11.00000 0.06274 0.06754 =
0.05260 0.01905 -0.00204 0.01310
O2 5 0.770597 0.471845 0.738361 11.00000 0.09787 0.06762 =
0.09367 0.03990 0.03408 0.04589
O3 5 0.687292 0.617263 0.859780 11.00000 0.07626 0.07905 =
0.04703 0.01410 0.02200 0.02593
N1 4 0.369119 0.388542 0.570675 11.00000 0.05599 0.04528 =
0.04110 0.01361 0.01298 0.01093
N2 4 0.208633 0.232697 0.576676 11.00000 0.04987 0.04496 =
0.04554 0.01681 0.01136 0.00894
N3 4 0.529646 0.334533 0.392938 11.00000 0.06643 0.04271 =
0.03791 0.00949 0.01351 0.01872
N4 4 0.535150 0.174125 0.239239 11.00000 0.07998 0.04669 =
0.03559 0.00631 0.01133 0.03074
C1 1 0.368489 0.406463 0.689381 11.00000 0.06252 0.04966 =
0.04111 0.01089 0.01288 0.00946
AFIX 43
H1 2 0.426953 0.474218 0.755854 11.00000 -1.20000
AFIX 0
C2 1 0.270700 0.311346 0.694798 11.00000 0.06232 0.05543 =
0.03860 0.01591 0.01217 0.01091
AFIX 43
H2 2 0.249507 0.300923 0.763745 11.00000 -1.20000
AFIX 0
C3 1 0.271863 0.283275 0.506326 11.00000 0.05504 0.04605 =
0.04430 0.01772 0.01194 0.01077
AFIX 43
H3 2 0.249322 0.247914 0.422552 11.00000 -1.20000
AFIX 0
C4 1 0.498331 0.271856 0.274061 11.00000 0.07103 0.04245 =
0.03937 0.00847 0.01379 0.02394
AFIX 43
H4 2 0.456842 0.292254 0.221914 11.00000 -1.20000
AFIX 0
C5 1 0.589087 0.274290 0.435111 11.00000 0.09773 0.05634 =
0.03798 0.01233 0.01237 0.03714
AFIX 43
H5 2 0.621566 0.298122 0.515849 11.00000 -1.20000
AFIX 0
C6 1 0.593198 0.175722 0.342061 11.00000 0.10784 0.06588 =
0.04682 0.01285 0.00822 0.05340
AFIX 43
H6 2 0.628250 0.119729 0.346239 11.00000 -1.20000
AFIX 0
C7 1 0.613380 0.109035 0.055976 11.00000 0.07049 0.04803 =
0.04270 0.01194 0.01028 0.02820
C8 1 0.516228 0.085563 0.116228 11.00000 0.07566 0.04570 =
0.03575 0.00648 0.01100 0.03040
C9 1 0.404047 -0.018833 0.065549 11.00000 0.07214 0.05021 =
0.04206 0.01323 0.01316 0.03223
C10 1 0.305293 -0.043752 0.127204 11.00000 0.08260 0.06633 =
0.04988 0.01749 0.02152 0.03523
AFIX 43
H10 2 0.315573 0.012743 0.206163 11.00000 -1.20000
AFIX 0
C11 1 0.197636 -0.146867 0.074119 11.00000 0.07601 0.08191 =
0.06707 0.03120 0.02501 0.03334
AFIX 43
H11 2 0.134575 -0.160297 0.116207 11.00000 -1.20000
AFIX 0
C12 1 0.180206 -0.235047 -0.045856 11.00000 0.07180 0.06729 =
0.07017 0.02425 0.00792 0.01849
AFIX 43
H12 2 0.105650 -0.306101 -0.081851 11.00000 -1.20000
AFIX 0
C13 1 0.270885 -0.216893 -0.108488 11.00000 0.07700 0.05533 =
0.05213 0.01271 0.00654 0.02339
AFIX 43
H13 2 0.257602 -0.275687 -0.187108 11.00000 -1.20000
AFIX 0
C14 1 0.117604 0.001223 0.480091 11.00000 0.04930 0.04918 =
0.04356 0.01771 0.01176 0.01777
C15 1 0.101746 0.114133 0.536611 11.00000 0.04773 0.04347 =
0.04423 0.01648 0.00982 0.01120
C16 1 -0.012164 0.117811 0.557698 11.00000 0.05345 0.04518 =
0.04525 0.01823 0.01205 0.01811
C17 1 -0.029418 0.232764 0.612656 11.00000 0.06901 0.04825 =
0.06132 0.01681 0.01521 0.02433
AFIX 43
H17 2 0.038232 0.310371 0.637839 11.00000 -1.20000
AFIX 0
C18 1 -0.142282 0.231799 0.629181 11.00000 0.07991 0.06623 =
0.07240 0.02026 0.02159 0.04245
AFIX 43
H18 2 -0.151289 0.308293 0.666136 11.00000 -1.20000
AFIX 0
C19 1 -0.246314 0.115112 0.590523 11.00000 0.06221 0.08340 =
0.07294 0.02938 0.02264 0.04086
AFIX 43
H19 2 -0.323597 0.115677 0.601454 11.00000 -1.20000
AFIX 0
C20 1 -0.235662 0.002648 0.537942 11.00000 0.05176 0.06429 =
0.05870 0.02295 0.01707 0.02178
AFIX 43
H20 2 -0.305535 -0.073098 0.513149 11.00000 -1.20000
AFIX 0
C21 1 1.185446 1.021813 0.783833 11.00000 0.08733 0.11501 =
0.11758 0.06857 0.01242 0.00288
AFIX 137
H21A 2 1.166455 1.095171 0.798334 11.00000 -1.50000
H21B 2 1.216632 1.001818 0.711330 11.00000 -1.50000
H21C 2 1.247076 1.039622 0.850594 11.00000 -1.50000
AFIX 0
C22 1 1.069924 0.910444 0.770127 11.00000 0.06333 0.08544 =
0.07366 0.04198 0.00645 0.01656
C23 1 0.983689 0.928868 0.838404 11.00000 0.07910 0.06068 =
0.07294 0.01851 0.00716 0.01696
AFIX 43
H23 2 0.994211 1.011378 0.887718 11.00000 -1.20000
AFIX 0
C24 1 0.882021 0.827026 0.834862 11.00000 0.06720 0.05987 =
0.05996 0.01641 0.01150 0.02256
AFIX 43
H24 2 0.825728 0.841019 0.882767 11.00000 -1.20000
AFIX 0
C25 1 0.864409 0.704969 0.760273 11.00000 0.05675 0.06125 =
0.03884 0.01481 0.00484 0.02327
C26 1 0.948513 0.685154 0.687572 11.00000 0.06498 0.07422 =
0.06015 0.01809 0.01179 0.02738
AFIX 43
H26 2 0.936387 0.603007 0.635509 11.00000 -1.20000
AFIX 0
C27 1 1.049414 0.788051 0.693555 11.00000 0.06383 0.09743 =
0.06957 0.03129 0.01751 0.02882
AFIX 43
H27 2 1.105102 0.774600 0.644697 11.00000 -1.20000
AFIX 0
O4 5 0.867960 0.687028 1.072625 11.00000 0.11520 0.11439 =
0.06593 0.02873 0.00667 0.03287
AFIX 147
H4A 2 0.807012 0.670374 1.023271 11.00000 -1.50000
AFIX 0
C28 1 0.884068 0.575308 1.056587 11.00000 0.12306 0.11604 =
0.08099 0.02105 0.00899 0.05627
AFIX 137
H28A 2 0.889414 0.534113 0.974599 11.00000 -1.50000
H28B 2 0.814781 0.519271 1.074173 11.00000 -1.50000
H28C 2 0.959099 0.595639 1.109949 11.00000 -1.50000
AFIX 0
CL1 3 0.516053 0.676800 1.031132 11.00000 0.12430 0.12199 =
0.07660 0.03384 0.03425 0.05347
CL2 3 0.507666 0.828484 1.272929 11.00000 0.09167 0.10258 =
0.09149 0.01672 0.02734 0.03983
C29 1 0.424460 0.699003 1.136773 11.00000 0.08956 0.09458 =
0.08338 0.03374 0.02163 0.02197
AFIX 23
H29A 2 0.390489 0.622500 1.151422 11.00000 -1.20000
H29B 2 0.355606 0.712561 1.104425 11.00000 -1.20000
AFIX 0
HKLF 4
REM shelxt_a.res in P-1
REM R1 = 0.0518 for 4448 Fo > 4sig(Fo) and 0.0622 for all 5343 data
REM 370 parameters refined using 0 restraints
END
WGHT 0.0640 0.4732
REM Instructions for potential hydrogen bonds
EQIV $1 -x+1, -y+1, -z+2
HTAB C2 O4_$1
EQIV $2 -x+1, -y+1, -z+1
HTAB C4 O3_$2
HTAB O4 O3
HTAB C29 O2_$1
REM Highest difference peak 0.348, deepest hole -0.596, 1-sigma level 0.059
Q1 1 0.9445 0.5673 0.5848 11.00000 0.05 0.35
Q2 1 0.4059 0.6466 0.9959 11.00000 0.05 0.29
Q3 1 0.5169 0.5024 0.3972 11.00000 0.05 0.27
Q4 1 0.3977 0.3893 0.5081 11.00000 0.05 0.27
Q5 1 0.4176 0.3720 0.4011 11.00000 0.05 0.25
Q6 1 0.5076 0.3900 0.4166 11.00000 0.05 0.22
Q7 1 0.5827 0.5192 0.6024 11.00000 0.05 0.22
Q8 1 0.3999 0.2922 0.4598 11.00000 0.05 0.21
Q9 1 0.0764 -0.0557 0.4627 11.00000 0.05 0.20
Q10 1 0.4018 0.2025 0.3895 11.00000 0.05 0.20
Q11 1 0.4359 0.5988 1.0374 11.00000 0.05 0.19
Q12 1 0.8034 0.4818 0.6814 11.00000 0.05 0.19
Q13 1 0.1597 -0.0010 0.4496 11.00000 0.05 0.18
Q14 1 1.0079 0.9067 0.7431 11.00000 0.05 0.18
Q15 1 0.4514 0.3715 0.4930 11.00000 0.05 0.18
Q16 1 0.7186 0.5802 0.8565 11.00000 0.05 0.17
Q17 1 0.3200 0.2012 0.4193 11.00000 0.05 0.17
Q18 1 0.4091 0.7397 1.2731 11.00000 0.05 0.16
Q19 1 0.5377 0.8380 1.1651 11.00000 0.05 0.16
Q20 1 0.8439 0.4927 0.4260 11.00000 0.05 0.16
;
_shelx_res_checksum 40096
_exptl_crystal_preparation ', Luminescent'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_sv-1-47
_database_code_depnum_ccdc_archive 'CCDC 1549445'
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date 2016-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C54 H42 Cd N8 O6 S2, 2(C H2 Cl2)'
_chemical_formula_sum 'C56 H46 Cd Cl4 N8 O6 S2'
_chemical_formula_weight 1245.34
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 9.2922(9)
_cell_length_b 22.5731(13)
_cell_length_c 13.4673(12)
_cell_angle_alpha 90
_cell_angle_beta 93.281(7)
_cell_angle_gamma 90
_cell_volume 2820.2(4)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 9522
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 25.46
_cell_measurement_theta_min 1.76
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.708
_exptl_absorpt_correction_T_max 0.7259
_exptl_absorpt_correction_T_min 0.4595
_exptl_absorpt_correction_type integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.467
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 1268
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.167
_exptl_crystal_size_min 0.100
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.1080
_diffrn_reflns_av_unetI/netI 0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 26
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 35509
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full 25.192
_diffrn_reflns_theta_max 25.192
_diffrn_reflns_theta_min 1.763
_diffrn_ambient_temperature 298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type 'STOE IPDS 2'
_diffrn_measurement_method 'rotation method'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 2106
_reflns_number_total 5004
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'STOE X-AREA'
_computing_data_collection 'STOE X-AREA'
_computing_data_reduction 'STOE X-RED'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 0.732
_refine_diff_density_min -0.634
_refine_diff_density_rms 0.074
_refine_ls_extinction_coef 0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref 0.804
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 351
_refine_ls_number_reflns 5004
_refine_ls_number_restraints 42
_refine_ls_R_factor_all 0.1248
_refine_ls_R_factor_gt 0.0495
_refine_ls_restrained_S_all 0.803
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1171
_refine_ls_wR_factor_ref 0.1355
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C23: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
3.a Secondary CH2 refined with riding coordinates:
C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
C3(H3), C2(H2), C18(H18), C1(H1), C20(H20), C19(H19), C9(H9), C6(H6),
C16(H16), C8(H8), C13(H13), C14(H14), C7(H7), C24(H24), C15(H15), C26(H26),
C23(H23), C27(H27)
3.c Idealised Me refined as rotating group:
C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.000000 0.500000 1.000000 0.0402(2) Uani 1 2 d S T P . .
S1 S 0.86547(16) 0.49707(13) 0.74029(10) 0.0561(4) Uani 1 1 d . . . . .
N2 N 1.2182(7) 0.6590(3) 0.8884(5) 0.0462(16) Uani 1 1 d . . . . .
O1 O 0.8747(5) 0.5031(3) 0.8468(3) 0.0677(11) Uani 1 1 d . . . . .
N1 N 1.1474(6) 0.5776(3) 0.9610(5) 0.0480(17) Uani 1 1 d . . . . .
N4 N 1.3421(6) 0.9261(3) 0.5459(5) 0.0520(17) Uani 1 1 d . . . . .
N3 N 1.2686(7) 0.8438(3) 0.6128(5) 0.0528(18) Uani 1 1 d . . . . .
O3 O 0.8888(7) 0.4358(3) 0.7140(5) 0.107(2) Uani 1 1 d . . . . .
C11 C 1.2562(9) 0.7956(4) 0.6842(6) 0.052(2) Uani 1 1 d . . . . .
C3 C 1.1438(9) 0.6088(3) 0.8790(6) 0.053(2) Uani 1 1 d . . . . .
H3 H 1.094461 0.597016 0.820300 0.063 Uiso 1 1 calc R . . . .
C5 C 1.3531(8) 0.7104(3) 0.7680(6) 0.0438(19) Uani 1 1 d . . . . .
C2 C 1.2689(8) 0.6607(3) 0.9854(7) 0.055(2) Uani 1 1 d . . . . .
H2 H 1.323317 0.691006 1.015384 0.066 Uiso 1 1 calc R . . . .
C4 C 1.2304(8) 0.7041(3) 0.8171(6) 0.046(2) Uani 1 1 d . . . . .
C18 C 1.3503(7) 0.8942(3) 0.6278(6) 0.047(2) Uani 1 1 d . . . . .
H18 H 1.402715 0.904065 0.686336 0.057 Uiso 1 1 calc R . . . .
C10 C 1.3683(9) 0.7574(4) 0.6982(6) 0.053(2) Uani 1 1 d . . . . .
C1 C 1.2268(8) 0.6112(3) 1.0299(6) 0.053(2) Uani 1 1 d . . . . .
H1 H 1.247609 0.601068 1.096147 0.064 Uiso 1 1 calc R . . . .
C12 C 1.1244(8) 0.7934(4) 0.7340(6) 0.052(2) Uani 1 1 d . . . . .
C17 C 1.1142(9) 0.7440(3) 0.8031(6) 0.050(2) Uani 1 1 d . . . . .
C20 C 1.2522(9) 0.8967(4) 0.4792(6) 0.063(2) Uani 1 1 d . . . . .
H20 H 1.227597 0.910138 0.415242 0.076 Uiso 1 1 calc R . . . .
C19 C 1.2033(9) 0.8456(4) 0.5173(6) 0.065(2) Uani 1 1 d . . . . .
H19 H 1.140608 0.818174 0.486798 0.078 Uiso 1 1 calc R . . . .
O2 O 0.9501(8) 0.5382(4) 0.6939(5) 0.142(3) Uani 1 1 d . . . . .
C9 C 1.4969(9) 0.7613(4) 0.6479(6) 0.066(3) Uani 1 1 d . . . . .
H9 H 1.506197 0.791476 0.601622 0.079 Uiso 1 1 calc R . . . .
C25 C 0.6880(8) 0.5127(4) 0.7019(5) 0.075(3) Uani 1 1 d . U . . .
C6 C 1.4703(9) 0.6716(3) 0.7839(6) 0.057(2) Uani 1 1 d . . . . .
H6 H 1.461243 0.640491 0.828400 0.068 Uiso 1 1 calc R . . . .
C16 C 0.9846(9) 0.7409(4) 0.8562(6) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.971953 0.709831 0.900073 0.080 Uiso 1 1 calc R . . . .
C8 C 1.6058(10) 0.7234(4) 0.6644(7) 0.078(3) Uani 1 1 d . . . . .
H8 H 1.687912 0.726782 0.628443 0.094 Uiso 1 1 calc R . . . .
C13 C 1.0102(9) 0.8357(4) 0.7233(7) 0.067(3) Uani 1 1 d . . . . .
H13 H 1.014445 0.866370 0.677421 0.081 Uiso 1 1 calc R . . . .
C14 C 0.8989(10) 0.8309(4) 0.7788(8) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.829231 0.860519 0.775406 0.099 Uiso 1 1 calc R . . . .
C7 C 1.5965(10) 0.6769(4) 0.7380(7) 0.077(3) Uani 1 1 d . . . . .
H7 H 1.673787 0.651731 0.753273 0.093 Uiso 1 1 calc R . . . .
C24 C 0.5748(8) 0.5011(5) 0.7573(6) 0.085(2) Uani 1 1 d . U . . .
H24 H 0.591683 0.484382 0.820005 0.103 Uiso 1 1 calc R . . . .
C15 C 0.8810(10) 0.7826(5) 0.8432(8) 0.088(3) Uani 1 1 d . . . . .
H15 H 0.796927 0.779421 0.877089 0.106 Uiso 1 1 calc R . . . .
C26 C 0.6620(10) 0.5413(5) 0.6102(7) 0.119(4) Uani 1 1 d . U . . .
H26 H 0.738871 0.549336 0.571017 0.143 Uiso 1 1 calc R . . . .
C23 C 0.4336(11) 0.5133(5) 0.7235(10) 0.120(4) Uani 1 1 d . U . . .
H23 H 0.356376 0.501805 0.760050 0.144 Uiso 1 1 calc R . . . .
C27 C 0.5252(13) 0.5576(7) 0.5773(9) 0.147(5) Uani 1 1 d . U . . .
H27 H 0.509907 0.578139 0.517723 0.176 Uiso 1 1 calc R . . . .
C22 C 0.4112(12) 0.5433(6) 0.6332(10) 0.128(4) Uani 1 1 d . U . . .
C21 C 0.2586(12) 0.5641(8) 0.5942(11) 0.208(8) Uani 1 1 d . U . . .
H21A H 0.186695 0.542958 0.628387 0.312 Uiso 1 1 calc GR . . . .
H21B H 0.246126 0.556384 0.524114 0.312 Uiso 1 1 calc GR . . . .
H21C H 0.248758 0.605824 0.605949 0.312 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.0209(6) 0.69243(17) 0.5301(5) 0.240(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8021(4) 0.6366(2) 0.4220(3) 0.196(2) Uani 1 1 d . . . . .
C28 C 0.9725(12) 0.6270(5) 0.4836(9) 0.130(4) Uani 1 1 d . . . . .
H28A H 0.967395 0.597959 0.536444 0.156 Uiso 1 1 calc R . . . .
H28B H 1.041740 0.613377 0.437414 0.156 Uiso 1 1 calc R . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0569(3) 0.0250(3) 0.0396(3) -0.0007(5) 0.0100(2) -0.0014(5)
S1 0.0692(9) 0.0575(9) 0.0412(7) 0.0031(14) 0.0005(6) -0.0101(15)
N2 0.066(4) 0.034(4) 0.037(4) 0.012(3) -0.006(3) -0.011(3)
O1 0.095(3) 0.069(3) 0.038(2) -0.007(4) -0.0046(18) 0.012(4)
N1 0.068(4) 0.034(4) 0.042(4) 0.007(3) 0.006(3) -0.005(3)
N4 0.060(4) 0.038(4) 0.058(5) 0.007(4) 0.003(3) -0.014(3)
N3 0.063(4) 0.047(4) 0.048(5) 0.013(3) -0.003(3) -0.014(3)
O3 0.117(5) 0.089(5) 0.112(5) -0.053(4) -0.028(4) 0.038(4)
C11 0.063(5) 0.044(5) 0.047(6) 0.016(4) -0.009(4) -0.017(4)
C3 0.089(6) 0.035(5) 0.033(5) 0.002(4) -0.002(4) -0.007(4)
C5 0.055(5) 0.028(4) 0.048(5) 0.007(3) 0.000(4) 0.000(3)
C2 0.063(5) 0.039(4) 0.062(6) 0.007(4) -0.003(4) -0.013(4)
C4 0.061(5) 0.031(5) 0.046(6) 0.010(4) 0.004(4) -0.011(4)
C18 0.048(4) 0.039(5) 0.056(6) 0.010(4) 0.005(4) -0.020(4)
C10 0.055(5) 0.055(6) 0.049(6) 0.003(4) 0.007(4) -0.015(4)
C1 0.071(5) 0.040(4) 0.047(5) 0.005(4) -0.006(4) -0.013(4)
C12 0.056(5) 0.046(5) 0.053(6) 0.015(4) -0.001(4) -0.011(4)
C17 0.063(5) 0.042(5) 0.043(5) 0.015(4) -0.002(4) -0.009(4)
C20 0.079(6) 0.063(6) 0.045(5) 0.019(4) -0.014(4) -0.021(4)
C19 0.085(6) 0.064(6) 0.044(5) 0.019(4) -0.024(4) -0.026(5)
O2 0.139(6) 0.194(8) 0.089(5) 0.072(5) -0.015(4) -0.099(5)
C9 0.079(6) 0.049(5) 0.071(7) 0.018(4) 0.011(5) 0.005(5)
C25 0.076(4) 0.090(8) 0.059(4) -0.003(4) -0.004(3) -0.005(4)
C6 0.068(5) 0.046(5) 0.056(5) 0.015(4) 0.008(4) -0.004(4)
C16 0.061(6) 0.075(7) 0.066(6) 0.027(5) 0.018(5) -0.017(5)
C8 0.086(7) 0.068(6) 0.085(7) 0.032(5) 0.038(5) 0.004(5)
C13 0.063(5) 0.054(5) 0.085(7) 0.027(4) 0.011(5) 0.008(4)
C14 0.074(6) 0.082(7) 0.094(7) 0.036(6) 0.021(5) 0.020(5)
C7 0.083(6) 0.069(6) 0.080(7) 0.015(5) 0.008(5) 0.007(5)
C24 0.084(5) 0.060(4) 0.113(6) -0.006(7) 0.012(4) -0.012(7)
C15 0.059(6) 0.106(9) 0.100(8) 0.029(7) 0.011(5) 0.015(6)
C26 0.088(6) 0.186(11) 0.084(7) 0.026(7) -0.004(5) 0.025(7)
C23 0.093(7) 0.127(11) 0.141(9) -0.011(8) 0.011(6) 0.012(7)
C27 0.112(8) 0.225(14) 0.100(8) 0.011(9) -0.014(7) 0.052(9)
C22 0.083(7) 0.180(11) 0.120(9) -0.039(9) -0.011(7) 0.028(7)
C21 0.108(9) 0.33(2) 0.180(14) -0.069(14) -0.034(9) 0.071(12)
Cl1 0.256(5) 0.101(2) 0.369(9) -0.047(4) 0.088(5) -0.035(3)
Cl2 0.158(3) 0.266(5) 0.164(3) 0.112(3) -0.003(2) 0.064(3)
C28 0.144(10) 0.096(7) 0.148(11) -0.011(8) -0.002(8) 0.025(8)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.312(4) 3_767 ?
Cd1 O1 2.312(4) . ?
Cd1 N1 2.303(6) . ?
Cd1 N1 2.303(6) 3_767 ?
Cd1 N4 2.328(6) 4_576 ?
Cd1 N4 2.328(6) 2_746 ?
S1 O1 1.438(4) . ?
S1 O3 1.447(6) . ?
S1 O2 1.389(6) . ?
S1 C25 1.736(8) . ?
N2 C3 1.330(8) . ?
N2 C2 1.363(9) . ?
N2 C4 1.410(8) . ?
N1 C3 1.307(9) . ?
N1 C1 1.379(8) . ?
N4 Cd1 2.328(6) 2_756 ?
N4 C18 1.316(9) . ?
N4 C20 1.363(9) . ?
N3 C11 1.461(9) . ?
N3 C18 1.375(8) . ?
N3 C19 1.392(9) . ?
C11 C10 1.358(10) . ?
C11 C12 1.430(10) . ?
C3 H3 0.9300 . ?
C5 C4 1.357(9) . ?
C5 C10 1.430(10) . ?
C5 C6 1.405(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.337(9) . ?
C4 C17 1.410(10) . ?
C18 H18 0.9300 . ?
C10 C9 1.409(10) . ?
C1 H1 0.9300 . ?
C12 C17 1.459(9) . ?
C12 C13 1.429(10) . ?
C17 C16 1.437(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.350(10) . ?
C19 H19 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.334(11) . ?
C25 C24 1.350(10) . ?
C25 C26 1.401(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.351(11) . ?
C8 H8 0.9300 . ?
C8 C7 1.449(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.315(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.408(12) . ?
C7 H7 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.391(12) . ?
C15 H15 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.373(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.398(15) . ?
C27 H27 0.9300 . ?
C27 C22 1.373(16) . ?
C22 C21 1.556(14) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl1 C28 1.657(11) . ?
Cl2 C28 1.759(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0(2) . 3_767 ?
O1 Cd1 N4 85.5(2) . 4_576 ?
O1 Cd1 N4 94.5(2) 3_767 4_576 ?
O1 Cd1 N4 94.5(2) . 2_746 ?
O1 Cd1 N4 85.5(2) 3_767 2_746 ?
N1 Cd1 O1 87.2(2) 3_767 . ?
N1 Cd1 O1 92.8(2) 3_767 3_767 ?
N1 Cd1 O1 87.2(2) . 3_767 ?
N1 Cd1 O1 92.8(2) . . ?
N1 Cd1 N1 180.0(3) 3_767 . ?
N1 Cd1 N4 95.34(16) . 2_746 ?
N1 Cd1 N4 84.66(16) . 4_576 ?
N1 Cd1 N4 84.67(16) 3_767 2_746 ?
N1 Cd1 N4 95.33(16) 3_767 4_576 ?
N4 Cd1 N4 180.0 4_576 2_746 ?
O1 S1 O3 109.5(4) . . ?
O1 S1 C25 106.2(3) . . ?
O3 S1 C25 105.9(4) . . ?
O2 S1 O1 112.5(4) . . ?
O2 S1 O3 115.6(5) . . ?
O2 S1 C25 106.4(4) . . ?
C3 N2 C2 105.3(6) . . ?
C3 N2 C4 127.8(7) . . ?
C2 N2 C4 126.6(6) . . ?
S1 O1 Cd1 152.3(3) . . ?
C3 N1 Cd1 127.9(6) . . ?
C3 N1 C1 105.1(7) . . ?
C1 N1 Cd1 124.5(5) . . ?
C18 N4 Cd1 127.5(5) . 2_756 ?
C18 N4 C20 106.8(7) . . ?
C20 N4 Cd1 123.1(6) . 2_756 ?
C18 N3 C11 125.7(7) . . ?
C18 N3 C19 108.6(6) . . ?
C19 N3 C11 125.7(7) . . ?
C10 C11 N3 118.4(8) . . ?
C10 C11 C12 125.8(8) . . ?
C12 C11 N3 115.9(7) . . ?
N2 C3 H3 123.5 . . ?
N1 C3 N2 112.9(7) . . ?
N1 C3 H3 123.5 . . ?
C4 C5 C10 121.0(8) . . ?
C4 C5 C6 121.7(7) . . ?
C6 C5 C10 117.3(8) . . ?
N2 C2 H2 125.9 . . ?
C1 C2 N2 108.2(7) . . ?
C1 C2 H2 125.9 . . ?
C5 C4 N2 120.7(7) . . ?
C5 C4 C17 121.7(7) . . ?
C17 C4 N2 117.5(7) . . ?
N4 C18 N3 109.0(7) . . ?
N4 C18 H18 125.5 . . ?
N3 C18 H18 125.5 . . ?
C11 C10 C5 117.3(8) . . ?
C11 C10 C9 124.0(8) . . ?
C9 C10 C5 118.8(8) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 N1 108.4(7) . . ?
C2 C1 H1 125.8 . . ?
C11 C12 C17 114.5(8) . . ?
C13 C12 C11 125.5(8) . . ?
C13 C12 C17 120.0(8) . . ?
C4 C17 C12 119.7(8) . . ?
C4 C17 C16 124.0(7) . . ?
C16 C17 C12 116.2(8) . . ?
N4 C20 H20 124.1 . . ?
C19 C20 N4 111.9(8) . . ?
C19 C20 H20 124.1 . . ?
N3 C19 H19 128.1 . . ?
C20 C19 N3 103.7(7) . . ?
C20 C19 H19 128.1 . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.4(8) . . ?
C8 C9 H9 118.8 . . ?
C24 C25 S1 123.6(6) . . ?
C24 C25 C26 118.4(8) . . ?
C26 C25 S1 118.0(6) . . ?
C5 C6 H6 118.1 . . ?
C7 C6 C5 123.7(8) . . ?
C7 C6 H6 118.1 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 120.9(9) . . ?
C15 C16 H16 119.5 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.3(8) . . ?
C7 C8 H8 119.9 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(8) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(9) . . ?
C15 C14 H14 118.7 . . ?
C6 C7 C8 117.5(8) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C25 C24 H24 119.0 . . ?
C25 C24 C23 122.1(9) . . ?
C23 C24 H24 119.0 . . ?
C16 C15 C14 120.7(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(10) . . ?
C27 C26 H26 119.4 . . ?
C24 C23 H23 120.9 . . ?
C24 C23 C22 118.1(10) . . ?
C22 C23 H23 120.9 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C22 119.3(12) . . ?
C22 C27 H27 120.4 . . ?
C23 C22 C21 121.9(12) . . ?
C27 C22 C23 120.7(10) . . ?
C27 C22 C21 117.4(13) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl1 C28 Cl2 106.6(6) . . ?
Cl1 C28 H28A 110.4 . . ?
Cl1 C28 H28B 110.4 . . ?
Cl2 C28 H28A 110.4 . . ?
Cl2 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C3 N2 164.5(5) . . . . ?
Cd1 N1 C1 C2 -164.2(5) . . . . ?
Cd1 N4 C18 N3 -160.2(5) 2_756 . . . ?
Cd1 N4 C20 C19 162.1(6) 2_756 . . . ?
S1 C25 C24 C23 -178.9(8) . . . . ?
S1 C25 C26 C27 -176.8(11) . . . . ?
N2 C2 C1 N1 -0.5(9) . . . . ?
N2 C4 C17 C12 176.8(7) . . . . ?
N2 C4 C17 C16 -0.6(11) . . . . ?
O1 S1 C25 C24 -31.4(9) . . . . ?
O1 S1 C25 C26 145.8(8) . . . . ?
N4 C20 C19 N3 -0.5(10) . . . . ?
N3 C11 C10 C5 -179.6(7) . . . . ?
N3 C11 C10 C9 0.0(12) . . . . ?
N3 C11 C12 C17 178.7(7) . . . . ?
N3 C11 C12 C13 -3.5(12) . . . . ?
O3 S1 O1 Cd1 65.6(10) . . . . ?
O3 S1 C25 C24 85.0(9) . . . . ?
O3 S1 C25 C26 -97.8(8) . . . . ?
C11 N3 C18 N4 176.5(7) . . . . ?
C11 N3 C19 C20 -176.9(8) . . . . ?
C11 C10 C9 C8 179.2(9) . . . . ?
C11 C12 C17 C4 1.2(10) . . . . ?
C11 C12 C17 C16 178.8(7) . . . . ?
C11 C12 C13 C14 -175.1(9) . . . . ?
C3 N2 C2 C1 1.6(9) . . . . ?
C3 N2 C4 C5 -105.0(10) . . . . ?
C3 N2 C4 C17 78.4(10) . . . . ?
C3 N1 C1 C2 -0.8(9) . . . . ?
C5 C4 C17 C12 0.2(11) . . . . ?
C5 C4 C17 C16 -177.2(8) . . . . ?
C5 C10 C9 C8 -1.1(13) . . . . ?
C5 C6 C7 C8 -3.7(14) . . . . ?
C2 N2 C3 N1 -2.2(9) . . . . ?
C2 N2 C4 C5 82.2(10) . . . . ?
C2 N2 C4 C17 -94.4(10) . . . . ?
C4 N2 C3 N1 -176.2(7) . . . . ?
C4 N2 C2 C1 175.7(7) . . . . ?
C4 C5 C10 C11 0.8(11) . . . . ?
C4 C5 C10 C9 -178.9(8) . . . . ?
C4 C5 C6 C7 -178.5(8) . . . . ?
C4 C17 C16 C15 176.2(9) . . . . ?
C18 N4 C20 C19 -0.6(10) . . . . ?
C18 N3 C11 C10 -75.0(10) . . . . ?
C18 N3 C11 C12 104.7(9) . . . . ?
C18 N3 C19 C20 1.3(9) . . . . ?
C10 C11 C12 C17 -1.7(12) . . . . ?
C10 C11 C12 C13 176.2(8) . . . . ?
C10 C5 C4 N2 -177.7(7) . . . . ?
C10 C5 C4 C17 -1.2(11) . . . . ?
C10 C5 C6 C7 0.9(12) . . . . ?
C10 C9 C8 C7 -1.7(15) . . . . ?
C1 N1 C3 N2 1.9(9) . . . . ?
C12 C11 C10 C5 0.7(12) . . . . ?
C12 C11 C10 C9 -179.6(8) . . . . ?
C12 C17 C16 C15 -1.3(13) . . . . ?
C12 C13 C14 C15 -5.5(16) . . . . ?
C17 C12 C13 C14 2.6(13) . . . . ?
C17 C16 C15 C14 -1.4(15) . . . . ?
C20 N4 C18 N3 1.4(9) . . . . ?
C19 N3 C11 C10 103.0(10) . . . . ?
C19 N3 C11 C12 -77.4(11) . . . . ?
C19 N3 C18 N4 -1.8(9) . . . . ?
O2 S1 O1 Cd1 -64.4(11) . . . . ?
O2 S1 C25 C24 -151.5(8) . . . . ?
O2 S1 C25 C26 25.7(9) . . . . ?
C9 C8 C7 C6 4.1(15) . . . . ?
C25 S1 O1 Cd1 179.6(8) . . . . ?
C25 C24 C23 C22 -5.8(17) . . . . ?
C25 C26 C27 C22 -3(2) . . . . ?
C6 C5 C4 N2 1.8(12) . . . . ?
C6 C5 C4 C17 178.3(7) . . . . ?
C6 C5 C10 C11 -178.7(7) . . . . ?
C6 C5 C10 C9 1.6(11) . . . . ?
C13 C12 C17 C4 -176.8(7) . . . . ?
C13 C12 C17 C16 0.8(11) . . . . ?
C13 C14 C15 C16 5.1(17) . . . . ?
C24 C25 C26 C27 0.5(17) . . . . ?
C24 C23 C22 C27 3.2(19) . . . . ?
C24 C23 C22 C21 -174.2(11) . . . . ?
C26 C25 C24 C23 3.9(15) . . . . ?
C26 C27 C22 C23 1(2) . . . . ?
C26 C27 C22 C21 178.5(13) . . . . ?
_shelx_SHELXL_version_number 2016/4
_iucr_refine_instructions_details
;
TITL sv-1-47_a.res in P2(1)/n
sv-1-47.res created by SHELXL-2016/4 at 17:29:50 on 22-Oct-2016
REM Old TITL sv-1-47 in P21/n #14
REM SHELXT solution in P2(1)/n
REM R1 0.206, Rweak 0.006, Alpha 0.063, Orientation as input
REM Formula found by SHELXT: C56 Cd N10 O8 S2
CELL 0.71073 9.2922 22.5731 13.4673 90 93.281 90
ZERR 1 0.0009 0.0013 0.0012 0 0.007 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cd Cl N O S
UNIT 112 92 2 8 16 12 4
SIMU C21 C22 C27 C26 C25 C24 C23
L.S. 10
PLAN 20
BOND $H
LIST 4
MORE -1
CONF
fmap 2
acta 52
OMIT -1 4 2
OMIT 1 2 2
OMIT 0 5 2
OMIT 1 3 1
OMIT 3 1 1
OMIT 1 1 1
OMIT -2 2 3
OMIT -2 1 2
OMIT -1 5 1
OMIT 0 4 3
OMIT 0 6 1
REM
REM
REM
WGHT 0.072900
EXTI 0.000838
FVAR 0.32587
CD1 3 1.000000 0.500000 1.000000 10.50000 0.05685 0.02497 =
0.03961 -0.00070 0.01000 -0.00145
S1 7 0.865472 0.497071 0.740294 11.00000 0.06919 0.05748 =
0.04122 0.00306 0.00046 -0.01009
N2 5 1.218217 0.658987 0.888443 11.00000 0.06641 0.03358 =
0.03750 0.01222 -0.00573 -0.01136
O1 6 0.874658 0.503117 0.846760 11.00000 0.09498 0.06877 =
0.03829 -0.00653 -0.00462 0.01168
N1 5 1.147360 0.577641 0.961019 11.00000 0.06796 0.03443 =
0.04183 0.00734 0.00563 -0.00537
N4 5 1.342149 0.926093 0.545884 11.00000 0.05997 0.03819 =
0.05786 0.00716 0.00288 -0.01353
N3 5 1.268631 0.843822 0.612845 11.00000 0.06289 0.04664 =
0.04806 0.01334 -0.00309 -0.01444
O3 6 0.888785 0.435815 0.713988 11.00000 0.11744 0.08889 =
0.11181 -0.05256 -0.02761 0.03794
C11 1 1.256162 0.795603 0.684192 11.00000 0.06300 0.04446 =
0.04711 0.01594 -0.00867 -0.01742
C3 1 1.143822 0.608764 0.879037 11.00000 0.08900 0.03450 =
0.03344 0.00160 -0.00222 -0.00719
AFIX 43
H3 2 1.094461 0.597016 0.820300 11.00000 -1.20000
AFIX 0
C5 1 1.353056 0.710415 0.767956 11.00000 0.05491 0.02846 =
0.04777 0.00653 0.00046 -0.00004
C2 1 1.268873 0.660664 0.985381 11.00000 0.06259 0.03934 =
0.06231 0.00708 -0.00264 -0.01331
AFIX 43
H2 2 1.323317 0.691006 1.015384 11.00000 -1.20000
AFIX 0
C4 1 1.230448 0.704141 0.817062 11.00000 0.06076 0.03097 =
0.04608 0.00997 0.00445 -0.01089
C18 1 1.350255 0.894166 0.627806 11.00000 0.04769 0.03884 =
0.05614 0.01017 0.00503 -0.01959
AFIX 43
H18 2 1.402715 0.904065 0.686336 11.00000 -1.20000
AFIX 0
C10 1 1.368324 0.757401 0.698167 11.00000 0.05485 0.05497 =
0.04909 0.00282 0.00710 -0.01519
C1 1 1.226805 0.611164 1.029926 11.00000 0.07085 0.04026 =
0.04712 0.00531 -0.00626 -0.01318
AFIX 43
H1 2 1.247609 0.601068 1.096147 11.00000 -1.20000
AFIX 0
C12 1 1.124447 0.793429 0.733963 11.00000 0.05616 0.04636 =
0.05285 0.01452 -0.00096 -0.01068
C17 1 1.114207 0.744015 0.803065 11.00000 0.06333 0.04159 =
0.04299 0.01498 -0.00240 -0.00872
C20 1 1.252241 0.896674 0.479233 11.00000 0.07861 0.06348 =
0.04509 0.01905 -0.01384 -0.02098
AFIX 43
H20 2 1.227597 0.910138 0.415242 11.00000 -1.20000
AFIX 0
C19 1 1.203278 0.845647 0.517281 11.00000 0.08471 0.06438 =
0.04388 0.01915 -0.02365 -0.02619
AFIX 43
H19 2 1.140608 0.818174 0.486798 11.00000 -1.20000
AFIX 0
O2 6 0.950106 0.538232 0.693865 11.00000 0.13903 0.19390 =
0.08945 0.07170 -0.01526 -0.09863
C9 1 1.496890 0.761346 0.647914 11.00000 0.07874 0.04857 =
0.07053 0.01818 0.01064 0.00506
AFIX 43
H9 2 1.506197 0.791476 0.601622 11.00000 -1.20000
AFIX 0
C25 1 0.688030 0.512733 0.701911 11.00000 0.07582 0.08959 =
0.05884 -0.00256 -0.00391 -0.00512
C6 1 1.470309 0.671604 0.783923 11.00000 0.06814 0.04585 =
0.05644 0.01474 0.00784 -0.00371
AFIX 43
H6 2 1.461243 0.640491 0.828400 11.00000 -1.20000
AFIX 0
C16 1 0.984631 0.740945 0.856158 11.00000 0.06078 0.07531 =
0.06611 0.02667 0.01756 -0.01739
AFIX 43
H16 2 0.971953 0.709831 0.900073 11.00000 -1.20000
AFIX 0
C8 1 1.605761 0.723398 0.664369 11.00000 0.08622 0.06790 =
0.08487 0.03162 0.03828 0.00442
AFIX 43
H8 2 1.687912 0.726782 0.628443 11.00000 -1.20000
AFIX 0
C13 1 1.010154 0.835703 0.723271 11.00000 0.06276 0.05433 =
0.08538 0.02741 0.01101 0.00841
AFIX 43
H13 2 1.014445 0.866370 0.677421 11.00000 -1.20000
AFIX 0
C14 1 0.898870 0.830885 0.778790 11.00000 0.07448 0.08171 =
0.09372 0.03571 0.02092 0.01987
AFIX 43
H14 2 0.829231 0.860519 0.775406 11.00000 -1.20000
AFIX 0
C7 1 1.596514 0.676941 0.737978 11.00000 0.08263 0.06891 =
0.08040 0.01517 0.00784 0.00668
AFIX 43
H7 2 1.673787 0.651731 0.753273 11.00000 -1.20000
AFIX 0
C24 1 0.574783 0.501091 0.757299 11.00000 0.08355 0.06038 =
0.11323 -0.00572 0.01174 -0.01222
AFIX 43
H24 2 0.591683 0.484382 0.820005 11.00000 -1.20000
AFIX 0
C15 1 0.880983 0.782629 0.843163 11.00000 0.05917 0.10616 =
0.09976 0.02902 0.01054 0.01535
AFIX 43
H15 2 0.796927 0.779421 0.877089 11.00000 -1.20000
AFIX 0
C26 1 0.662032 0.541295 0.610237 11.00000 0.08752 0.18583 =
0.08377 0.02550 -0.00397 0.02470
AFIX 43
H26 2 0.738871 0.549336 0.571017 11.00000 -1.20000
AFIX 0
C23 1 0.433642 0.513296 0.723543 11.00000 0.09317 0.12740 =
0.14063 -0.01078 0.01092 0.01161
AFIX 43
H23 2 0.356376 0.501805 0.760050 11.00000 -1.20000
AFIX 0
C27 1 0.525203 0.557620 0.577275 11.00000 0.11166 0.22547 =
0.10019 0.01144 -0.01381 0.05204
AFIX 43
H27 2 0.509907 0.578139 0.517723 11.00000 -1.20000
AFIX 0
C22 1 0.411180 0.543318 0.633211 11.00000 0.08300 0.17952 =
0.12039 -0.03921 -0.01123 0.02776
C21 1 0.258570 0.564113 0.594176 11.00000 0.10780 0.33107 =
0.17951 -0.06922 -0.03398 0.07097
AFIX 137
H21A 2 0.186695 0.542958 0.628387 11.00000 -1.50000
H21B 2 0.246126 0.556384 0.524114 11.00000 -1.50000
H21C 2 0.248758 0.605824 0.605949 11.00000 -1.50000
AFIX 0
CL1 4 1.020946 0.692433 0.530101 11.00000 0.25632 0.10078 =
0.36946 -0.04706 0.08796 -0.03465
CL2 4 0.802057 0.636594 0.422006 11.00000 0.15810 0.26591 =
0.16394 0.11245 -0.00323 0.06371
C28 1 0.972521 0.626966 0.483624 11.00000 0.14449 0.09627 =
0.14783 -0.01111 -0.00153 0.02515
AFIX 23
H28A 2 0.967395 0.597959 0.536444 11.00000 -1.20000
H28B 2 1.041740 0.613377 0.437414 11.00000 -1.20000
AFIX 0
HKLF 4
REM sv-1-47_a.res in P2(1)/n
REM R1 = 0.0495 for 2106 Fo > 4sig(Fo) and 0.1248 for all 5004 data
REM 351 parameters refined using 42 restraints
END
WGHT 0.0729 0.0000
REM Highest difference peak 0.732, deepest hole -0.634, 1-sigma level 0.074
Q1 1 0.2014 0.6378 0.5810 11.00000 0.05 0.73
Q2 1 0.9785 0.6914 0.4462 11.00000 0.05 0.64
Q3 1 1.1296 0.6691 0.5257 11.00000 0.05 0.50
Q4 1 0.9902 0.4659 0.6963 11.00000 0.05 0.49
Q5 1 0.8795 0.6728 0.4759 11.00000 0.05 0.39
Q6 1 0.4347 0.5002 0.8113 11.00000 0.05 0.36
Q7 1 0.4302 0.4547 0.6185 11.00000 0.05 0.35
Q8 1 0.9957 0.4979 0.8801 11.00000 0.05 0.34
Q9 1 0.9892 0.5352 0.6939 11.00000 0.05 0.33
Q10 1 0.8672 0.5665 0.7234 11.00000 0.05 0.32
Q11 1 1.1033 0.6937 0.7172 11.00000 0.05 0.31
Q12 1 0.9457 0.5000 0.9876 11.00000 0.05 0.31
Q13 1 1.1589 0.5199 0.9966 11.00000 0.05 0.31
Q14 1 0.6807 0.4543 0.6102 11.00000 0.05 0.29
Q15 1 1.1398 0.5325 0.9875 11.00000 0.05 0.28
Q16 1 1.3789 0.9631 0.5574 11.00000 0.05 0.27
Q17 1 0.9628 0.5097 1.0124 11.00000 0.05 0.27
Q18 1 0.7186 0.5000 0.7615 11.00000 0.05 0.26
Q19 1 1.1159 0.5420 0.9694 11.00000 0.05 0.26
Q20 1 1.3389 0.9793 0.5057 11.00000 0.05 0.26
REM The information below was added by Olex2.
REM
REM R1 = 0.0495 for 2106 Fo > 4sig(Fo) and 0.1248 for all 35509 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.73, deepest hole -0.63
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1248
REM R1_gt = 0.0495
REM wR_ref = 0.1355
REM GOOF = 0.804
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 35509
REM Reflections_gt = 2106
REM Parameters = n/a
REM Hole = -0.63
REM Peak = 0.73
REM Flack = n/a
;
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation ', Luminescent'