# 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. # ####################################################################### 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 ; -11 11 8 -1.24 0.00 -11 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-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 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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'