# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Yuji Mikata' _publ_contact_author_email MIKATA@CC.NARA-WU.AC.JP _publ_section_title ; Copper(II) and zinc(II) complexes with C-glycoside-pendant dipicolylamine (DPA)-amino acid conjugates ; loop_ _publ_author_name 'Yuji Mikata' 'Shoko Fujii' 'Masami Naemura' 'Yuka Noguchi' 'Kyoko Takahashi' # Attachment 'B915481G-revisedcifs.txt' data_Py2NCH2CONHenAcGlc-CuCl- _database_code_depnum_ccdc_archive 'CCDC 742531' _audit_creation_date 2009-06-30 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C30 H38 Cl2 Cu N4 O14 ' _chemical_formula_moiety 'C30 H38 Cl Cu N4 O10, Cl O4 ' _chemical_formula_weight 813.10 _chemical_melting_point ? _chemical_absolute_configuration rmad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.5226(15) _cell_length_b 8.1768(7) _cell_length_c 19.487(3) _cell_angle_alpha 90.0000 _cell_angle_beta 102.7674(19) _cell_angle_gamma 90.0000 _cell_volume 1790.7(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4832 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 28.7 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour blue _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 842.00 _exptl_absorpt_coefficient_mu 0.830 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.669 _exptl_absorpt_correction_T_max 0.967 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 15138 _diffrn_reflns_av_R_equivalents 0.063 _diffrn_reflns_theta_max 28.70 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 28.70 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 19 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8792 _reflns_number_gt 7540 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0646 _refine_ls_wR_factor_ref 0.1858 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8792 _refine_ls_number_parameters 470 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0926P)^2^+1.8294P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 0.86 _refine_diff_density_min -0.97 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3882 Friedel Pairs' _refine_ls_abs_structure_Flack -0.032(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.320 1.265 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu(1) Cu 0.81165(5) -0.35259(7) 0.60395(3) 0.02675(14) Uani 1.00 1 d . . . Cl(1) Cl 0.67821(12) -0.26834(17) 0.51002(7) 0.0391(2) Uani 1.00 1 d . . . Cl(2) Cl 1.07306(15) 0.1223(3) 0.83348(7) 0.0637(6) Uani 1.00 1 d . . . O(1) O 0.7810(2) 0.2604(4) 0.93888(16) 0.0242(6) Uani 1.00 1 d . . . O(2) O 0.6355(3) 0.5497(4) 0.92539(16) 0.0263(6) Uani 1.00 1 d . . . O(3) O 0.3920(3) 0.4896(4) 0.86745(19) 0.0314(7) Uani 1.00 1 d . . . O(4) O 0.5382(2) 0.1634(4) 0.78999(16) 0.0271(6) Uani 1.00 1 d . . . O(5) O 0.4022(3) 0.3804(5) 0.69186(18) 0.0354(7) Uani 1.00 1 d . . . O(6) O 0.7395(3) -0.2488(4) 0.68988(18) 0.0364(8) Uani 1.00 1 d . . . O(7) O 0.8800(3) 0.4806(4) 0.91130(18) 0.0298(6) Uani 1.00 1 d . . . O(8) O 0.5673(3) 0.5346(5) 1.0246(2) 0.0432(9) Uani 1.00 1 d . . . O(9) O 0.3569(4) 0.6825(5) 0.7835(2) 0.0524(11) Uani 1.00 1 d . . . O(10) O 0.2196(3) 0.4587(6) 0.6341(2) 0.0495(10) Uani 1.00 1 d . . . O(11) O 0.9683(5) 0.2008(9) 0.8272(3) 0.087(2) Uani 1.00 1 d . . . O(12) O 1.1162(9) 0.0726(11) 0.7799(4) 0.131(3) Uani 1.00 1 d . . . O(13) O 1.1361(7) 0.3023(12) 0.8326(4) 0.064(2) Uani 0.60 1 d P . . O(14) O 1.1269(5) 0.0671(6) 0.9013(2) 0.0648(14) Uani 1.00 1 d . . . O(15) O 0.9923(11) -0.0534(17) 0.8137(7) 0.069(4) Uani 0.40 1 d P . . N(1) N 0.7453(3) -0.2827(4) 0.8050(2) 0.0271(7) Uani 1.00 1 d . . . N(2) N 0.9332(3) -0.4375(4) 0.69120(19) 0.0247(7) Uani 1.00 1 d . . . N(3) N 0.9444(3) -0.2016(4) 0.59538(19) 0.0276(7) Uani 1.00 1 d . . . N(4) N 0.7607(3) -0.5870(5) 0.5989(2) 0.0299(8) Uani 1.00 1 d . . . C(1) C 0.6281(4) 0.1276(5) 0.8520(2) 0.0264(8) Uani 1.00 1 d . . . C(2) C 0.6837(3) 0.2906(5) 0.8794(2) 0.0247(8) Uani 1.00 1 d . . . C(3) C 0.5890(4) 0.3918(5) 0.9017(2) 0.0240(8) Uani 1.00 1 d . . . C(4) C 0.4840(4) 0.4164(5) 0.8391(2) 0.0254(8) Uani 1.00 1 d . . . C(5) C 0.4403(4) 0.2534(5) 0.8043(2) 0.0267(8) Uani 1.00 1 d . . . C(6) C 0.3505(4) 0.2746(7) 0.7359(2) 0.0342(10) Uani 1.00 1 d . . . C(7) C 0.7145(4) 0.0071(5) 0.8315(2) 0.0290(9) Uani 1.00 1 d . . . C(8) C 0.6573(4) -0.1551(5) 0.8085(2) 0.0276(9) Uani 1.00 1 d . . . C(9) C 0.7815(4) -0.3163(5) 0.7477(2) 0.0284(9) Uani 1.00 1 d . . . C(10) C 0.8753(4) -0.4487(5) 0.7521(2) 0.0283(9) Uani 1.00 1 d . . . C(11) C 1.0363(4) -0.3267(6) 0.7073(2) 0.0324(10) Uani 1.00 1 d . . . C(12) C 1.0439(4) -0.2168(6) 0.6466(2) 0.0310(9) Uani 1.00 1 d . . . C(13) C 1.1462(5) -0.1303(7) 0.6462(3) 0.0417(12) Uani 1.00 1 d . . . C(14) C 1.1467(6) -0.0225(8) 0.5917(3) 0.0494(15) Uani 1.00 1 d . . . C(15) C 1.0435(6) -0.0058(8) 0.5389(3) 0.0497(15) Uani 1.00 1 d . . . C(16) C 0.9446(5) -0.0974(6) 0.5420(2) 0.0375(11) Uani 1.00 1 d . . . C(17) C 0.9617(4) -0.6032(6) 0.6683(2) 0.0304(9) Uani 1.00 1 d . . . C(18) C 0.8450(4) -0.6858(6) 0.6375(2) 0.0300(9) Uani 1.00 1 d . . . C(19) C 0.8199(4) -0.8488(7) 0.6489(2) 0.0364(9) Uani 1.00 1 d . . . C(20) C 0.7074(5) -0.9081(7) 0.6194(3) 0.0445(13) Uani 1.00 1 d . . . C(21) C 0.6247(5) -0.8078(6) 0.5793(3) 0.0412(12) Uani 1.00 1 d . . . C(22) C 0.6535(4) -0.6471(6) 0.5699(2) 0.0363(10) Uani 1.00 1 d . . . C(23) C 0.8760(4) 0.3608(6) 0.9471(2) 0.0277(9) Uani 1.00 1 d . . . C(24) C 0.9745(4) 0.3043(7) 1.0043(3) 0.0385(11) Uani 1.00 1 d . . . C(25) C 0.6201(4) 0.6075(5) 0.9878(2) 0.0280(9) Uani 1.00 1 d . . . C(26) C 0.6715(4) 0.7752(6) 1.0016(2) 0.0352(10) Uani 1.00 1 d . . . C(27) C 0.3386(4) 0.6266(7) 0.8367(2) 0.0358(11) Uani 1.00 1 d . . . C(28) C 0.2547(6) 0.6915(8) 0.8791(3) 0.0523(17) Uani 1.00 1 d . . . C(29) C 0.3259(4) 0.4719(7) 0.6448(2) 0.0368(11) Uani 1.00 1 d . . . C(30) C 0.3915(6) 0.5911(9) 0.6095(3) 0.0494(14) Uani 1.00 1 d . . . H(1) H 0.7751 -0.3392 0.8433 0.033 Uiso 1.00 1 c R . . H(2) H 0.5901 0.0767 0.8882 0.032 Uiso 1.00 1 c R . . H(3) H 0.7135 0.3485 0.8415 0.030 Uiso 1.00 1 c R . . H(4) H 0.5612 0.3348 0.9405 0.029 Uiso 1.00 1 c R . . H(5) H 0.5074 0.4914 0.8040 0.030 Uiso 1.00 1 c R . . H(6) H 0.4031 0.1886 0.8373 0.032 Uiso 1.00 1 c R . . H(7) H 0.3309 0.1673 0.7127 0.041 Uiso 1.00 1 c R . . H(8) H 0.2765 0.3236 0.7446 0.041 Uiso 1.00 1 c R . . H(9) H 0.7466 0.0541 0.7927 0.035 Uiso 1.00 1 c R . . H(10) H 0.7820 -0.0102 0.8721 0.035 Uiso 1.00 1 c R . . H(11) H 0.6086 -0.1894 0.8419 0.033 Uiso 1.00 1 c R . . H(12) H 0.6035 -0.1427 0.7615 0.033 Uiso 1.00 1 c R . . H(13) H 0.9362 -0.4365 0.7964 0.034 Uiso 1.00 1 c R . . H(14) H 0.8378 -0.5575 0.7524 0.034 Uiso 1.00 1 c R . . H(15) H 1.1101 -0.3925 0.7201 0.039 Uiso 1.00 1 c R . . H(16) H 1.0309 -0.2586 0.7485 0.039 Uiso 1.00 1 c R . . H(17) H 1.2152 -0.1446 0.6827 0.050 Uiso 1.00 1 c R . . H(18) H 1.2160 0.0391 0.5901 0.059 Uiso 1.00 1 c R . . H(19) H 1.0416 0.0683 0.5011 0.060 Uiso 1.00 1 c R . . H(20) H 0.8750 -0.0868 0.5057 0.045 Uiso 1.00 1 c R . . H(21) H 1.0067 -0.6664 0.7089 0.037 Uiso 1.00 1 c R . . H(22) H 1.0106 -0.5949 0.6326 0.037 Uiso 1.00 1 c R . . H(23) H 0.8786 -0.9179 0.6763 0.044 Uiso 1.00 1 c R . . H(24) H 0.6878 -1.0184 0.6270 0.053 Uiso 1.00 1 c R . . H(25) H 0.5479 -0.8484 0.5581 0.049 Uiso 1.00 1 c R . . H(26) H 0.5956 -0.5774 0.5422 0.044 Uiso 1.00 1 c R . . H(27) H 0.9669 0.3546 1.0488 0.046 Uiso 1.00 1 c R . . H(28) H 1.0507 0.3360 0.9938 0.046 Uiso 1.00 1 c R . . H(29) H 0.9710 0.1850 1.0084 0.046 Uiso 1.00 1 c R . . H(30) H 0.7552 0.7670 1.0263 0.042 Uiso 1.00 1 c R . . H(31) H 0.6271 0.8361 1.0307 0.042 Uiso 1.00 1 c R . . H(32) H 0.6660 0.8325 0.9568 0.042 Uiso 1.00 1 c R . . H(33) H 0.1755 0.6444 0.8616 0.063 Uiso 1.00 1 c R . . H(34) H 0.2501 0.8109 0.8747 0.063 Uiso 1.00 1 c R . . H(35) H 0.2837 0.6618 0.9286 0.063 Uiso 1.00 1 c R . . H(36) H 0.4029 0.6935 0.6363 0.059 Uiso 1.00 1 c R . . H(37) H 0.3454 0.6127 0.5617 0.059 Uiso 1.00 1 c R . . H(38) H 0.4692 0.5455 0.6071 0.059 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu(1) 0.0313(2) 0.0239(2) 0.0256(2) 0.0043(2) 0.00764(19) 0.0041(2) Cl(1) 0.0420(6) 0.0349(6) 0.0360(6) 0.0043(5) -0.0010(5) 0.0091(5) Cl(2) 0.0524(8) 0.1066(17) 0.0334(6) 0.0398(10) 0.0120(5) 0.0067(8) O(1) 0.0252(14) 0.0210(14) 0.0254(14) 0.0043(12) 0.0037(11) 0.0027(11) O(2) 0.0329(16) 0.0228(15) 0.0251(14) 0.0002(12) 0.0104(12) -0.0022(11) O(3) 0.0290(16) 0.0306(18) 0.0368(17) 0.0104(14) 0.0120(13) 0.0019(13) O(4) 0.0266(13) 0.0254(16) 0.0290(14) 0.0026(14) 0.0058(11) -0.0017(13) O(5) 0.0310(16) 0.046(2) 0.0287(16) 0.0040(15) 0.0052(13) 0.0044(14) O(6) 0.048(2) 0.0366(19) 0.0294(16) 0.0209(17) 0.0177(14) 0.0072(14) O(7) 0.0309(16) 0.0284(17) 0.0305(16) -0.0023(13) 0.0075(13) -0.0004(13) O(8) 0.053(2) 0.047(2) 0.0355(19) -0.0138(19) 0.0235(17) -0.0070(16) O(9) 0.071(2) 0.044(2) 0.044(2) 0.029(2) 0.017(2) 0.0134(18) O(10) 0.038(2) 0.071(3) 0.039(2) 0.009(2) 0.0062(16) 0.005(2) O(11) 0.067(3) 0.112(6) 0.085(3) 0.044(3) 0.021(2) 0.007(3) O(12) 0.190(9) 0.125(7) 0.106(5) 0.084(6) 0.093(5) 0.035(4) O(13) 0.057(4) 0.068(5) 0.067(5) -0.019(4) 0.010(3) 0.010(4) O(14) 0.088(4) 0.047(2) 0.051(2) 0.005(2) -0.003(2) 0.003(2) O(15) 0.048(6) 0.067(8) 0.084(9) -0.007(5) 0.001(6) -0.054(7) N(1) 0.0346(19) 0.0211(17) 0.0263(17) 0.0042(15) 0.0084(15) 0.0001(14) N(2) 0.0291(18) 0.0244(19) 0.0212(16) 0.0053(15) 0.0070(13) 0.0046(14) N(3) 0.039(2) 0.0213(18) 0.0245(17) 0.0019(15) 0.0106(15) -0.0002(14) N(4) 0.033(2) 0.0232(19) 0.035(2) 0.0075(16) 0.0105(16) 0.0043(15) C(1) 0.033(2) 0.022(2) 0.0250(18) 0.0025(18) 0.0072(15) -0.0014(16) C(2) 0.027(2) 0.021(2) 0.0267(19) 0.0060(16) 0.0070(16) 0.0042(15) C(3) 0.030(2) 0.0176(19) 0.026(2) 0.0014(16) 0.0092(16) -0.0000(15) C(4) 0.026(2) 0.025(2) 0.026(2) 0.0037(17) 0.0094(16) -0.0015(16) C(5) 0.027(2) 0.023(2) 0.031(2) 0.0009(17) 0.0076(16) 0.0003(17) C(6) 0.031(2) 0.038(2) 0.033(2) -0.001(2) 0.0051(18) 0.0001(19) C(7) 0.031(2) 0.023(2) 0.035(2) 0.0005(17) 0.0121(18) -0.0032(17) C(8) 0.032(2) 0.023(2) 0.032(2) 0.0055(18) 0.0162(18) -0.0016(17) C(9) 0.030(2) 0.026(2) 0.031(2) 0.0045(16) 0.0095(17) 0.0031(16) C(10) 0.037(2) 0.026(2) 0.025(2) 0.0072(18) 0.0141(18) 0.0039(16) C(11) 0.032(2) 0.033(2) 0.031(2) 0.0034(19) 0.0064(17) 0.0016(18) C(12) 0.037(2) 0.028(2) 0.030(2) 0.0002(19) 0.0120(19) -0.0056(18) C(13) 0.041(2) 0.045(3) 0.041(2) -0.009(2) 0.014(2) -0.003(2) C(14) 0.058(3) 0.046(3) 0.047(3) -0.019(3) 0.018(2) 0.002(2) C(15) 0.073(4) 0.040(3) 0.041(3) -0.014(3) 0.023(2) 0.007(2) C(16) 0.055(3) 0.030(2) 0.030(2) -0.001(2) 0.014(2) 0.0029(19) C(17) 0.035(2) 0.026(2) 0.033(2) 0.0100(19) 0.0129(18) 0.0038(17) C(18) 0.034(2) 0.027(2) 0.030(2) 0.0118(19) 0.0092(18) 0.0037(18) C(19) 0.050(2) 0.022(2) 0.037(2) 0.009(2) 0.0072(19) 0.003(2) C(20) 0.060(3) 0.024(2) 0.047(3) -0.000(2) 0.006(2) 0.004(2) C(21) 0.043(2) 0.033(2) 0.046(3) -0.007(2) 0.006(2) -0.003(2) C(22) 0.036(2) 0.028(2) 0.042(2) 0.002(2) 0.003(2) -0.001(2) C(23) 0.032(2) 0.028(2) 0.024(2) 0.0065(18) 0.0089(17) -0.0027(16) C(24) 0.033(2) 0.041(2) 0.039(2) 0.006(2) 0.003(2) 0.001(2) C(25) 0.028(2) 0.031(2) 0.026(2) 0.0021(17) 0.0078(16) -0.0037(16) C(26) 0.038(2) 0.033(2) 0.034(2) -0.001(2) 0.008(2) -0.0088(19) C(27) 0.037(2) 0.034(2) 0.033(2) 0.012(2) 0.0007(18) -0.003(2) C(28) 0.052(3) 0.055(4) 0.049(3) 0.032(2) 0.009(2) -0.009(2) C(29) 0.039(2) 0.046(3) 0.027(2) 0.007(2) 0.009(2) -0.001(2) C(30) 0.059(3) 0.058(3) 0.036(2) 0.005(3) 0.021(2) 0.007(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu(1) Cl(1) 2.2238(13) yes . . Cu(1) O(6) 2.198(4) yes . . Cu(1) N(2) 2.069(3) yes . . Cu(1) N(3) 2.001(4) yes . . Cu(1) N(4) 2.001(4) yes . . Cl(2) O(11) 1.349(6) yes . . Cl(2) O(12) 1.317(10) yes . . Cl(2) O(13) 1.643(10) yes . . Cl(2) O(14) 1.405(4) yes . . Cl(2) O(15) 1.708(13) yes . . O(1) C(2) 1.444(4) yes . . O(1) C(23) 1.349(5) yes . . O(2) C(3) 1.435(5) yes . . O(2) C(25) 1.352(5) yes . . O(3) C(4) 1.430(6) yes . . O(3) C(27) 1.352(6) yes . . O(4) C(1) 1.437(4) yes . . O(4) C(5) 1.425(5) yes . . O(5) C(6) 1.437(7) yes . . O(5) C(29) 1.347(6) yes . . O(6) C(9) 1.252(5) yes . . O(7) C(23) 1.209(6) yes . . O(8) C(25) 1.197(6) yes . . O(9) C(27) 1.194(7) yes . . O(10) C(29) 1.202(7) yes . . N(1) C(8) 1.467(6) yes . . N(1) C(9) 1.304(6) yes . . N(2) C(10) 1.487(6) yes . . N(2) C(11) 1.472(6) yes . . N(2) C(17) 1.486(6) yes . . N(3) C(12) 1.349(5) yes . . N(3) C(16) 1.344(6) yes . . N(4) C(18) 1.357(6) yes . . N(4) C(22) 1.333(6) yes . . C(1) C(2) 1.523(6) yes . . C(1) C(7) 1.515(7) yes . . C(2) C(3) 1.508(6) yes . . C(3) C(4) 1.529(5) yes . . C(4) C(5) 1.529(6) yes . . C(5) C(6) 1.506(6) yes . . C(7) C(8) 1.505(6) yes . . C(9) C(10) 1.519(6) yes . . C(11) C(12) 1.503(7) yes . . C(12) C(13) 1.375(8) yes . . C(13) C(14) 1.382(9) yes . . C(14) C(15) 1.396(8) yes . . C(15) C(16) 1.376(9) yes . . C(17) C(18) 1.506(6) yes . . C(18) C(19) 1.392(7) yes . . C(19) C(20) 1.384(8) yes . . C(20) C(21) 1.364(8) yes . . C(21) C(22) 1.377(7) yes . . C(23) C(24) 1.478(6) yes . . C(25) C(26) 1.494(7) yes . . C(27) C(28) 1.500(9) yes . . C(29) C(30) 1.492(9) yes . . N(1) H(1) 0.880 no . . C(1) H(2) 1.000 no . . C(2) H(3) 1.000 no . . C(3) H(4) 1.000 no . . C(4) H(5) 1.000 no . . C(5) H(6) 1.000 no . . C(6) H(7) 0.990 no . . C(6) H(8) 0.990 no . . C(7) H(9) 0.990 no . . C(7) H(10) 0.990 no . . C(8) H(11) 0.990 no . . C(8) H(12) 0.990 no . . C(10) H(13) 0.990 no . . C(10) H(14) 0.990 no . . C(11) H(15) 0.990 no . . C(11) H(16) 0.990 no . . C(13) H(17) 0.950 no . . C(14) H(18) 0.950 no . . C(15) H(19) 0.950 no . . C(16) H(20) 0.950 no . . C(17) H(21) 0.990 no . . C(17) H(22) 0.990 no . . C(19) H(23) 0.950 no . . C(20) H(24) 0.950 no . . C(21) H(25) 0.950 no . . C(22) H(26) 0.950 no . . C(24) H(27) 0.980 no . . C(24) H(28) 0.980 no . . C(24) H(29) 0.980 no . . C(26) H(30) 0.980 no . . C(26) H(31) 0.980 no . . C(26) H(32) 0.980 no . . C(28) H(33) 0.980 no . . C(28) H(34) 0.980 no . . C(28) H(35) 0.980 no . . C(30) H(36) 0.980 no . . C(30) H(37) 0.980 no . . C(30) H(38) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Cu(1) O(6) 101.44(10) yes . . . Cl(1) Cu(1) N(2) 178.31(11) yes . . . Cl(1) Cu(1) N(3) 98.18(11) yes . . . Cl(1) Cu(1) N(4) 96.55(11) yes . . . O(6) Cu(1) N(2) 78.74(14) yes . . . O(6) Cu(1) N(3) 104.50(15) yes . . . O(6) Cu(1) N(4) 104.54(17) yes . . . N(2) Cu(1) N(3) 83.37(15) yes . . . N(2) Cu(1) N(4) 81.79(15) yes . . . N(3) Cu(1) N(4) 143.94(18) yes . . . O(11) Cl(2) O(12) 124.2(4) yes . . . O(11) Cl(2) O(13) 87.8(4) yes . . . O(11) Cl(2) O(14) 116.0(3) yes . . . O(11) Cl(2) O(15) 87.0(5) yes . . . O(12) Cl(2) O(13) 91.3(5) yes . . . O(12) Cl(2) O(14) 118.8(4) yes . . . O(12) Cl(2) O(15) 81.0(6) yes . . . O(13) Cl(2) O(14) 101.2(3) yes . . . O(13) Cl(2) O(15) 166.1(5) yes . . . O(14) Cl(2) O(15) 92.7(5) yes . . . C(2) O(1) C(23) 117.2(3) yes . . . C(3) O(2) C(25) 119.3(3) yes . . . C(4) O(3) C(27) 118.7(4) yes . . . C(1) O(4) C(5) 113.3(3) yes . . . C(6) O(5) C(29) 116.5(4) yes . . . Cu(1) O(6) C(9) 112.3(3) yes . . . C(8) N(1) C(9) 123.0(3) yes . . . Cu(1) N(2) C(10) 109.6(2) yes . . . Cu(1) N(2) C(11) 109.7(2) yes . . . Cu(1) N(2) C(17) 102.3(2) yes . . . C(10) N(2) C(11) 110.6(3) yes . . . C(10) N(2) C(17) 110.6(3) yes . . . C(11) N(2) C(17) 113.8(3) yes . . . Cu(1) N(3) C(12) 114.9(3) yes . . . Cu(1) N(3) C(16) 126.0(3) yes . . . C(12) N(3) C(16) 118.9(4) yes . . . Cu(1) N(4) C(18) 112.1(3) yes . . . Cu(1) N(4) C(22) 127.5(3) yes . . . C(18) N(4) C(22) 119.9(4) yes . . . O(4) C(1) C(2) 106.6(3) yes . . . O(4) C(1) C(7) 107.7(3) yes . . . C(2) C(1) C(7) 114.3(3) yes . . . O(1) C(2) C(1) 108.9(3) yes . . . O(1) C(2) C(3) 110.3(3) yes . . . C(1) C(2) C(3) 107.8(3) yes . . . O(2) C(3) C(2) 110.1(3) yes . . . O(2) C(3) C(4) 108.1(3) yes . . . C(2) C(3) C(4) 109.8(3) yes . . . O(3) C(4) C(3) 105.7(3) yes . . . O(3) C(4) C(5) 109.6(3) yes . . . C(3) C(4) C(5) 111.3(3) yes . . . O(4) C(5) C(4) 109.8(3) yes . . . O(4) C(5) C(6) 107.7(3) yes . . . C(4) C(5) C(6) 112.7(3) yes . . . O(5) C(6) C(5) 107.7(3) yes . . . C(1) C(7) C(8) 112.4(4) yes . . . N(1) C(8) C(7) 112.3(3) yes . . . O(6) C(9) N(1) 123.0(4) yes . . . O(6) C(9) C(10) 119.6(4) yes . . . N(1) C(9) C(10) 117.4(3) yes . . . N(2) C(10) C(9) 110.5(3) yes . . . N(2) C(11) C(12) 112.6(3) yes . . . N(3) C(12) C(11) 116.7(4) yes . . . N(3) C(12) C(13) 122.5(4) yes . . . C(11) C(12) C(13) 120.7(4) yes . . . C(12) C(13) C(14) 118.8(5) yes . . . C(13) C(14) C(15) 118.7(6) yes . . . C(14) C(15) C(16) 119.5(5) yes . . . N(3) C(16) C(15) 121.5(4) yes . . . N(2) C(17) C(18) 107.0(4) yes . . . N(4) C(18) C(17) 114.9(4) yes . . . N(4) C(18) C(19) 120.6(4) yes . . . C(17) C(18) C(19) 124.4(4) yes . . . C(18) C(19) C(20) 118.6(4) yes . . . C(19) C(20) C(21) 119.9(5) yes . . . C(20) C(21) C(22) 119.4(5) yes . . . N(4) C(22) C(21) 121.5(4) yes . . . O(1) C(23) O(7) 123.9(3) yes . . . O(1) C(23) C(24) 111.5(4) yes . . . O(7) C(23) C(24) 124.6(4) yes . . . O(2) C(25) O(8) 123.3(4) yes . . . O(2) C(25) C(26) 110.9(4) yes . . . O(8) C(25) C(26) 125.7(4) yes . . . O(3) C(27) O(9) 123.4(5) yes . . . O(3) C(27) C(28) 109.6(4) yes . . . O(9) C(27) C(28) 127.0(5) yes . . . O(5) C(29) O(10) 123.7(5) yes . . . O(5) C(29) C(30) 110.9(4) yes . . . O(10) C(29) C(30) 125.4(5) yes . . . C(8) N(1) H(1) 118.5 no . . . C(9) N(1) H(1) 118.5 no . . . O(4) C(1) H(2) 109.4 no . . . C(2) C(1) H(2) 109.4 no . . . C(7) C(1) H(2) 109.4 no . . . O(1) C(2) H(3) 109.9 no . . . C(1) C(2) H(3) 109.9 no . . . C(3) C(2) H(3) 109.9 no . . . O(2) C(3) H(4) 109.6 no . . . C(2) C(3) H(4) 109.6 no . . . C(4) C(3) H(4) 109.6 no . . . O(3) C(4) H(5) 110.0 no . . . C(3) C(4) H(5) 110.0 no . . . C(5) C(4) H(5) 110.0 no . . . O(4) C(5) H(6) 108.8 no . . . C(4) C(5) H(6) 108.8 no . . . C(6) C(5) H(6) 108.8 no . . . O(5) C(6) H(7) 110.2 no . . . O(5) C(6) H(8) 110.2 no . . . C(5) C(6) H(7) 110.2 no . . . C(5) C(6) H(8) 110.2 no . . . H(7) C(6) H(8) 108.5 no . . . C(1) C(7) H(9) 109.1 no . . . C(1) C(7) H(10) 109.1 no . . . C(8) C(7) H(9) 109.1 no . . . C(8) C(7) H(10) 109.1 no . . . H(9) C(7) H(10) 107.9 no . . . N(1) C(8) H(11) 109.2 no . . . N(1) C(8) H(12) 109.1 no . . . C(7) C(8) H(11) 109.2 no . . . C(7) C(8) H(12) 109.2 no . . . H(11) C(8) H(12) 107.9 no . . . N(2) C(10) H(13) 109.6 no . . . N(2) C(10) H(14) 109.6 no . . . C(9) C(10) H(13) 109.5 no . . . C(9) C(10) H(14) 109.5 no . . . H(13) C(10) H(14) 108.1 no . . . N(2) C(11) H(15) 109.1 no . . . N(2) C(11) H(16) 109.1 no . . . C(12) C(11) H(15) 109.1 no . . . C(12) C(11) H(16) 109.1 no . . . H(15) C(11) H(16) 107.8 no . . . C(12) C(13) H(17) 120.6 no . . . C(14) C(13) H(17) 120.6 no . . . C(13) C(14) H(18) 120.6 no . . . C(15) C(14) H(18) 120.6 no . . . C(14) C(15) H(19) 120.2 no . . . C(16) C(15) H(19) 120.2 no . . . N(3) C(16) H(20) 119.3 no . . . C(15) C(16) H(20) 119.3 no . . . N(2) C(17) H(21) 110.3 no . . . N(2) C(17) H(22) 110.3 no . . . C(18) C(17) H(21) 110.3 no . . . C(18) C(17) H(22) 110.3 no . . . H(21) C(17) H(22) 108.6 no . . . C(18) C(19) H(23) 120.7 no . . . C(20) C(19) H(23) 120.7 no . . . C(19) C(20) H(24) 120.0 no . . . C(21) C(20) H(24) 120.0 no . . . C(20) C(21) H(25) 120.3 no . . . C(22) C(21) H(25) 120.3 no . . . N(4) C(22) H(26) 119.2 no . . . C(21) C(22) H(26) 119.2 no . . . C(23) C(24) H(27) 109.5 no . . . C(23) C(24) H(28) 109.5 no . . . C(23) C(24) H(29) 109.5 no . . . H(27) C(24) H(28) 109.5 no . . . H(27) C(24) H(29) 109.5 no . . . H(28) C(24) H(29) 109.5 no . . . C(25) C(26) H(30) 109.5 no . . . C(25) C(26) H(31) 109.5 no . . . C(25) C(26) H(32) 109.5 no . . . H(30) C(26) H(31) 109.5 no . . . H(30) C(26) H(32) 109.5 no . . . H(31) C(26) H(32) 109.5 no . . . C(27) C(28) H(33) 109.5 no . . . C(27) C(28) H(34) 109.5 no . . . C(27) C(28) H(35) 109.5 no . . . H(33) C(28) H(34) 109.5 no . . . H(33) C(28) H(35) 109.5 no . . . H(34) C(28) H(35) 109.5 no . . . C(29) C(30) H(36) 109.5 no . . . C(29) C(30) H(37) 109.5 no . . . C(29) C(30) H(38) 109.5 no . . . H(36) C(30) H(37) 109.5 no . . . H(36) C(30) H(38) 109.5 no . . . H(37) C(30) H(38) 109.5 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Cu(1) O(6) C(9) 161.9(3) ? . . . . Cl(1) Cu(1) N(2) C(10) -70(4) ? . . . . Cl(1) Cu(1) N(2) C(11) 168(4) ? . . . . Cl(1) Cu(1) N(2) C(17) 47(4) ? . . . . Cl(1) Cu(1) N(3) C(12) 178.9(3) ? . . . . Cl(1) Cu(1) N(3) C(16) -5.5(4) ? . . . . Cl(1) Cu(1) N(4) C(18) 162.7(3) ? . . . . Cl(1) Cu(1) N(4) C(22) -25.6(4) ? . . . . O(6) Cu(1) N(2) C(10) 26.0(2) ? . . . . O(6) Cu(1) N(2) C(11) -95.5(3) ? . . . . O(6) Cu(1) N(2) C(17) 143.3(3) ? . . . . N(2) Cu(1) O(6) C(9) -16.4(3) ? . . . . O(6) Cu(1) N(3) C(12) 74.8(3) ? . . . . O(6) Cu(1) N(3) C(16) -109.6(4) ? . . . . N(3) Cu(1) O(6) C(9) -96.5(3) ? . . . . O(6) Cu(1) N(4) C(18) -93.7(3) ? . . . . O(6) Cu(1) N(4) C(22) 78.0(4) ? . . . . N(4) Cu(1) O(6) C(9) 61.9(3) ? . . . . N(2) Cu(1) N(3) C(12) -1.8(3) ? . . . . N(2) Cu(1) N(3) C(16) 173.8(4) ? . . . . N(3) Cu(1) N(2) C(10) 132.2(3) ? . . . . N(3) Cu(1) N(2) C(11) 10.7(3) ? . . . . N(3) Cu(1) N(2) C(17) -110.4(3) ? . . . . N(2) Cu(1) N(4) C(18) -17.6(3) ? . . . . N(2) Cu(1) N(4) C(22) 154.1(5) ? . . . . N(4) Cu(1) N(2) C(10) -80.7(3) ? . . . . N(4) Cu(1) N(2) C(11) 157.8(3) ? . . . . N(4) Cu(1) N(2) C(17) 36.6(3) ? . . . . N(3) Cu(1) N(4) C(18) 49.0(4) ? . . . . N(3) Cu(1) N(4) C(22) -139.3(4) ? . . . . N(4) Cu(1) N(3) C(12) -68.0(4) ? . . . . N(4) Cu(1) N(3) C(16) 107.7(4) ? . . . . C(2) O(1) C(23) O(7) 6.2(6) ? . . . . C(2) O(1) C(23) C(24) -173.0(4) ? . . . . C(23) O(1) C(2) C(1) 145.4(4) ? . . . . C(23) O(1) C(2) C(3) -96.5(4) ? . . . . C(3) O(2) C(25) O(8) -1.4(6) ? . . . . C(3) O(2) C(25) C(26) -178.2(3) ? . . . . C(25) O(2) C(3) C(2) -130.2(4) ? . . . . C(25) O(2) C(3) C(4) 109.8(4) ? . . . . C(4) O(3) C(27) O(9) 6.6(7) ? . . . . C(4) O(3) C(27) C(28) -174.2(4) ? . . . . C(27) O(3) C(4) C(3) 129.3(4) ? . . . . C(27) O(3) C(4) C(5) -110.6(4) ? . . . . C(1) O(4) C(5) C(4) 59.8(4) ? . . . . C(1) O(4) C(5) C(6) -177.1(3) ? . . . . C(5) O(4) C(1) C(2) -67.0(4) ? . . . . C(5) O(4) C(1) C(7) 169.9(3) ? . . . . C(6) O(5) C(29) O(10) -6.7(8) ? . . . . C(6) O(5) C(29) C(30) 172.5(4) ? . . . . C(29) O(5) C(6) C(5) -151.3(4) ? . . . . Cu(1) O(6) C(9) N(1) -175.0(3) ? . . . . Cu(1) O(6) C(9) C(10) 2.3(5) ? . . . . C(8) N(1) C(9) O(6) -4.1(7) ? . . . . C(8) N(1) C(9) C(10) 178.6(4) ? . . . . C(9) N(1) C(8) C(7) -92.4(5) ? . . . . Cu(1) N(2) C(10) C(9) -32.2(4) ? . . . . Cu(1) N(2) C(11) C(12) -17.3(5) ? . . . . Cu(1) N(2) C(17) C(18) -48.3(4) ? . . . . C(10) N(2) C(11) C(12) -138.2(4) ? . . . . C(11) N(2) C(10) C(9) 88.8(4) ? . . . . C(10) N(2) C(17) C(18) 68.3(4) ? . . . . C(17) N(2) C(10) C(9) -144.3(3) ? . . . . C(11) N(2) C(17) C(18) -166.5(3) ? . . . . C(17) N(2) C(11) C(12) 96.7(4) ? . . . . Cu(1) N(3) C(12) C(11) -7.9(5) ? . . . . Cu(1) N(3) C(12) C(13) 175.5(4) ? . . . . Cu(1) N(3) C(16) C(15) -175.9(4) ? . . . . C(12) N(3) C(16) C(15) -0.4(8) ? . . . . C(16) N(3) C(12) C(11) 176.2(4) ? . . . . C(16) N(3) C(12) C(13) -0.4(7) ? . . . . Cu(1) N(4) C(18) C(17) -6.7(5) ? . . . . Cu(1) N(4) C(18) C(19) 170.7(4) ? . . . . Cu(1) N(4) C(22) C(21) -169.9(4) ? . . . . C(18) N(4) C(22) C(21) 1.2(8) ? . . . . C(22) N(4) C(18) C(17) -179.1(4) ? . . . . C(22) N(4) C(18) C(19) -1.7(7) ? . . . . O(4) C(1) C(2) O(1) -175.7(3) ? . . . . O(4) C(1) C(2) C(3) 64.6(4) ? . . . . O(4) C(1) C(7) C(8) -64.9(4) ? . . . . C(2) C(1) C(7) C(8) 176.9(3) ? . . . . C(7) C(1) C(2) O(1) -56.8(5) ? . . . . C(7) C(1) C(2) C(3) -176.5(3) ? . . . . O(1) C(2) C(3) O(2) 63.6(4) ? . . . . O(1) C(2) C(3) C(4) -177.5(3) ? . . . . C(1) C(2) C(3) O(2) -177.6(3) ? . . . . C(1) C(2) C(3) C(4) -58.7(4) ? . . . . O(2) C(3) C(4) O(3) -68.9(4) ? . . . . O(2) C(3) C(4) C(5) 172.1(3) ? . . . . C(2) C(3) C(4) O(3) 170.9(3) ? . . . . C(2) C(3) C(4) C(5) 51.9(5) ? . . . . O(3) C(4) C(5) O(4) -167.2(3) ? . . . . O(3) C(4) C(5) C(6) 72.6(5) ? . . . . C(3) C(4) C(5) O(4) -50.6(5) ? . . . . C(3) C(4) C(5) C(6) -170.7(4) ? . . . . O(4) C(5) C(6) O(5) -67.4(5) ? . . . . C(4) C(5) C(6) O(5) 54.0(5) ? . . . . C(1) C(7) C(8) N(1) -166.3(3) ? . . . . O(6) C(9) C(10) N(2) 20.0(5) ? . . . . N(1) C(9) C(10) N(2) -162.6(3) ? . . . . N(2) C(11) C(12) N(3) 17.1(6) ? . . . . N(2) C(11) C(12) C(13) -166.2(5) ? . . . . N(3) C(12) C(13) C(14) 0.7(9) ? . . . . C(11) C(12) C(13) C(14) -175.7(5) ? . . . . C(12) C(13) C(14) C(15) -0.2(7) ? . . . . C(13) C(14) C(15) C(16) -0.6(10) ? . . . . C(14) C(15) C(16) N(3) 0.9(9) ? . . . . N(2) C(17) C(18) N(4) 38.7(5) ? . . . . N(2) C(17) C(18) C(19) -138.7(5) ? . . . . N(4) C(18) C(19) C(20) 0.6(8) ? . . . . C(17) C(18) C(19) C(20) 177.8(5) ? . . . . C(18) C(19) C(20) C(21) 1.0(9) ? . . . . C(19) C(20) C(21) C(22) -1.4(9) ? . . . . C(20) C(21) C(22) N(4) 0.3(8) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cl(1) C(21) 3.554(5) ? . 2_656 Cl(1) C(29) 3.592(5) ? . 2_646 O(1) O(11) 3.421(7) ? . . O(2) N(1) 3.210(5) ? . 1_565 O(2) C(8) 3.366(5) ? . 1_565 O(3) O(13) 3.259(9) ? . 1_455 O(3) C(26) 3.309(6) ? . 2_647 O(6) C(19) 3.539(7) ? . 1_565 O(6) C(20) 3.093(7) ? . 1_565 O(7) O(11) 3.113(8) ? . . O(7) N(1) 3.005(5) ? . 1_565 O(7) C(9) 3.551(5) ? . 1_565 O(7) C(10) 3.145(5) ? . 1_565 O(7) C(24) 3.362(6) ? . 2_757 O(8) O(14) 3.511(6) ? . 2_757 O(8) C(26) 3.422(7) ? . 2_647 O(9) C(13) 3.539(6) ? . 1_465 O(10) C(11) 3.303(7) ? . 1_465 O(10) C(12) 3.379(7) ? . 1_465 O(10) C(13) 3.486(8) ? . 1_465 O(10) C(16) 3.563(6) ? . 2_656 O(10) C(17) 3.226(7) ? . 1_465 O(11) O(1) 3.421(7) ? . . O(11) O(7) 3.113(8) ? . . O(11) C(7) 3.343(8) ? . . O(11) C(10) 3.288(8) ? . 1_565 O(11) C(17) 3.473(8) ? . 1_565 O(11) C(19) 3.541(7) ? . 1_565 O(11) C(23) 3.065(8) ? . . O(11) C(24) 3.540(9) ? . . O(12) C(6) 3.432(12) ? . 1_655 O(12) C(11) 3.596(10) ? . . O(12) C(12) 3.476(10) ? . . O(12) C(13) 3.171(11) ? . . O(13) O(3) 3.259(9) ? . 1_655 O(13) C(6) 3.431(11) ? . 1_655 O(13) C(17) 3.470(9) ? . 1_565 O(13) C(26) 3.499(9) ? . 2_747 O(13) C(27) 3.521(11) ? . 1_655 O(13) C(28) 3.503(11) ? . 1_655 O(14) O(8) 3.511(6) ? . 2_747 O(14) C(23) 3.408(6) ? . 2_747 O(14) C(24) 3.526(8) ? . . O(14) C(24) 3.211(8) ? . 2_747 O(14) C(25) 3.239(6) ? . 2_747 O(14) C(26) 3.151(7) ? . 2_747 O(14) C(28) 3.474(8) ? . 1_645 O(15) N(1) 3.381(13) ? . . O(15) C(7) 3.332(14) ? . . O(15) C(9) 3.285(13) ? . . O(15) C(11) 3.165(15) ? . . N(1) O(2) 3.210(5) ? . 1_545 N(1) O(7) 3.005(5) ? . 1_545 N(1) O(15) 3.381(13) ? . . N(3) C(19) 3.483(7) ? . 1_565 C(6) O(12) 3.432(12) ? . 1_455 C(6) O(13) 3.431(11) ? . 1_455 C(7) O(11) 3.343(8) ? . . C(7) O(15) 3.332(14) ? . . C(8) O(2) 3.366(5) ? . 1_545 C(9) O(7) 3.551(5) ? . 1_545 C(9) O(15) 3.285(13) ? . . C(10) O(7) 3.145(5) ? . 1_545 C(10) O(11) 3.288(8) ? . 1_545 C(11) O(10) 3.303(7) ? . 1_645 C(11) O(12) 3.596(10) ? . . C(11) O(15) 3.165(15) ? . . C(12) O(10) 3.379(7) ? . 1_645 C(12) O(12) 3.476(10) ? . . C(13) O(9) 3.539(6) ? . 1_645 C(13) O(10) 3.486(8) ? . 1_645 C(13) O(12) 3.171(11) ? . . C(16) O(10) 3.563(6) ? . 2_646 C(16) C(19) 3.443(8) ? . 1_565 C(17) O(10) 3.226(7) ? . 1_645 C(17) O(11) 3.473(8) ? . 1_545 C(17) O(13) 3.470(9) ? . 1_545 C(19) O(6) 3.539(7) ? . 1_545 C(19) O(11) 3.541(7) ? . 1_545 C(19) N(3) 3.483(7) ? . 1_545 C(19) C(16) 3.443(8) ? . 1_545 C(20) O(6) 3.093(7) ? . 1_545 C(21) Cl(1) 3.554(5) ? . 2_646 C(23) O(11) 3.065(8) ? . . C(23) O(14) 3.408(6) ? . 2_757 C(24) O(7) 3.362(6) ? . 2_747 C(24) O(11) 3.540(9) ? . . C(24) O(14) 3.526(8) ? . . C(24) O(14) 3.211(8) ? . 2_757 C(25) O(14) 3.239(6) ? . 2_757 C(26) O(3) 3.309(6) ? . 2_657 C(26) O(8) 3.422(7) ? . 2_657 C(26) O(13) 3.499(9) ? . 2_757 C(26) O(14) 3.151(7) ? . 2_757 C(27) O(13) 3.521(11) ? . 1_455 C(28) O(13) 3.503(11) ? . 1_455 C(28) O(14) 3.474(8) ? . 1_465 C(29) Cl(1) 3.592(5) ? . 2_656 Cu(1) H(19) 3.000 ? . 2_746 Cu(1) H(24) 3.161 ? . 1_565 Cl(1) H(18) 2.971 ? . 2_746 Cl(1) H(19) 3.545 ? . 2_746 Cl(1) H(24) 3.046 ? . 1_565 Cl(1) H(25) 2.730 ? . 2_656 Cl(1) H(26) 3.465 ? . 2_656 Cl(1) H(37) 3.401 ? . 2_646 Cl(2) H(16) 3.510 ? . . Cl(2) H(21) 2.941 ? . 1_565 Cl(2) H(23) 3.388 ? . 1_565 Cl(2) H(27) 3.276 ? . 2_747 Cl(2) H(30) 3.224 ? . 2_747 Cl(2) H(34) 3.250 ? . 1_645 O(1) H(35) 2.953 ? . 2_647 O(2) H(1) 2.667 ? . 1_565 O(2) H(11) 2.659 ? . 1_565 O(3) H(30) 3.468 ? . 2_647 O(3) H(31) 2.399 ? . 2_647 O(6) H(23) 3.187 ? . 1_565 O(6) H(24) 2.254 ? . 1_565 O(6) H(38) 3.593 ? . 1_545 O(7) H(1) 2.164 ? . 1_565 O(7) H(13) 2.555 ? . 1_565 O(7) H(14) 3.042 ? . 1_565 O(7) H(27) 3.530 ? . 2_757 O(7) H(28) 3.442 ? . 2_757 O(7) H(29) 2.647 ? . 2_757 O(8) H(2) 2.767 ? . 2_657 O(8) H(4) 3.020 ? . 2_657 O(8) H(6) 2.922 ? . 2_657 O(8) H(31) 2.783 ? . 2_647 O(8) H(32) 3.244 ? . 2_647 O(8) H(34) 3.131 ? . 2_647 O(8) H(35) 3.518 ? . 2_647 O(9) H(11) 3.057 ? . 1_565 O(9) H(12) 3.293 ? . 1_565 O(9) H(15) 2.905 ? . 1_465 O(9) H(17) 2.666 ? . 1_465 O(10) H(15) 2.611 ? . 1_465 O(10) H(17) 3.383 ? . 1_465 O(10) H(18) 3.535 ? . 1_455 O(10) H(20) 2.726 ? . 2_656 O(10) H(21) 3.282 ? . 1_465 O(10) H(22) 2.441 ? . 1_465 O(11) H(3) 3.243 ? . . O(11) H(9) 2.767 ? . . O(11) H(10) 3.030 ? . . O(11) H(13) 3.032 ? . 1_565 O(11) H(14) 2.706 ? . 1_565 O(11) H(21) 2.672 ? . 1_565 O(11) H(23) 3.052 ? . 1_565 O(11) H(28) 3.362 ? . . O(11) H(29) 3.526 ? . . O(12) H(6) 3.383 ? . 1_655 O(12) H(7) 3.140 ? . 1_655 O(12) H(8) 2.942 ? . 1_655 O(12) H(16) 2.899 ? . . O(12) H(17) 2.999 ? . . O(12) H(21) 2.700 ? . 1_565 O(12) H(23) 3.022 ? . 1_565 O(12) H(34) 3.019 ? . 1_645 O(13) H(6) 3.197 ? . 1_655 O(13) H(8) 2.611 ? . 1_655 O(13) H(13) 3.106 ? . 1_565 O(13) H(15) 3.292 ? . 1_565 O(13) H(21) 2.552 ? . 1_565 O(13) H(28) 3.504 ? . . O(13) H(30) 2.774 ? . 2_747 O(13) H(31) 3.378 ? . 2_747 O(13) H(33) 2.870 ? . 1_655 O(14) H(27) 2.366 ? . 2_747 O(14) H(28) 3.091 ? . . O(14) H(29) 3.188 ? . . O(14) H(30) 2.379 ? . 2_747 O(14) H(34) 2.646 ? . 1_645 O(15) H(1) 3.563 ? . . O(15) H(9) 2.905 ? . . O(15) H(10) 2.917 ? . . O(15) H(13) 3.202 ? . . O(15) H(16) 2.209 ? . . O(15) H(23) 2.926 ? . 1_565 O(15) H(27) 2.722 ? . 2_747 O(15) H(33) 3.251 ? . 1_645 O(15) H(34) 3.148 ? . 1_645 N(1) H(3) 3.139 ? . 1_545 N(1) H(5) 3.303 ? . 1_545 N(1) H(32) 3.417 ? . 1_545 N(3) H(19) 2.690 ? . 2_746 N(3) H(23) 2.995 ? . 1_565 N(3) H(24) 3.489 ? . 1_565 N(4) H(19) 3.545 ? . 2_746 N(4) H(38) 3.567 ? . 1_545 C(1) H(32) 3.129 ? . 1_545 C(2) H(1) 3.332 ? . 1_565 C(2) H(14) 3.573 ? . 1_565 C(3) H(1) 3.437 ? . 1_565 C(3) H(31) 3.097 ? . 2_647 C(4) H(11) 3.524 ? . 1_565 C(4) H(31) 3.153 ? . 2_647 C(5) H(31) 3.536 ? . 2_647 C(6) H(18) 3.498 ? . 1_455 C(7) H(32) 2.986 ? . 1_545 C(8) H(5) 3.359 ? . 1_545 C(8) H(32) 2.872 ? . 1_545 C(9) H(3) 3.479 ? . 1_545 C(9) H(24) 3.392 ? . 1_565 C(10) H(3) 3.272 ? . 1_545 C(11) H(33) 3.089 ? . 1_645 C(12) H(19) 3.331 ? . 2_746 C(12) H(23) 3.229 ? . 1_565 C(13) H(7) 3.304 ? . 1_655 C(13) H(36) 3.334 ? . 1_645 C(14) H(7) 3.204 ? . 1_655 C(15) H(22) 3.342 ? . 2_756 C(16) H(19) 2.874 ? . 2_746 C(16) H(22) 3.552 ? . 2_756 C(16) H(23) 3.234 ? . 1_565 C(17) H(19) 3.580 ? . 2_746 C(19) H(9) 3.200 ? . 1_545 C(19) H(20) 3.572 ? . 1_545 C(20) H(9) 3.321 ? . 1_545 C(20) H(20) 3.559 ? . 1_545 C(20) H(37) 3.450 ? . 2_636 C(21) H(37) 2.917 ? . 2_636 C(21) H(38) 3.504 ? . 1_545 C(22) H(37) 3.233 ? . 2_636 C(22) H(38) 2.863 ? . 1_545 C(23) H(1) 3.229 ? . 1_565 C(23) H(13) 3.570 ? . 1_565 C(23) H(29) 3.196 ? . 2_757 C(24) H(29) 3.196 ? . 2_757 C(24) H(30) 3.313 ? . 2_747 C(25) H(4) 3.325 ? . 2_657 C(25) H(6) 3.539 ? . 2_657 C(25) H(11) 3.270 ? . 1_565 C(25) H(31) 3.566 ? . 2_647 C(26) H(2) 3.305 ? . 1_565 C(26) H(4) 3.168 ? . 2_657 C(26) H(6) 3.506 ? . 2_657 C(26) H(10) 3.533 ? . 1_565 C(26) H(11) 3.048 ? . 1_565 C(26) H(28) 3.220 ? . 2_757 C(26) H(35) 3.435 ? . 2_657 C(27) H(11) 3.437 ? . 1_565 C(27) H(15) 3.079 ? . 1_465 C(27) H(17) 3.556 ? . 1_465 C(27) H(31) 3.467 ? . 2_647 C(28) H(15) 3.251 ? . 1_465 C(28) H(16) 3.224 ? . 1_465 C(28) H(27) 3.444 ? . 2_657 C(28) H(31) 3.512 ? . 2_647 C(29) H(15) 3.343 ? . 1_465 C(29) H(17) 3.525 ? . 1_465 C(29) H(20) 3.345 ? . 2_656 C(30) H(17) 3.481 ? . 1_465 C(30) H(25) 3.521 ? . 2_666 C(30) H(26) 3.242 ? . 1_565 H(1) O(2) 2.667 ? . 1_545 H(1) O(7) 2.164 ? . 1_545 H(1) O(15) 3.563 ? . . H(1) C(2) 3.332 ? . 1_545 H(1) C(3) 3.437 ? . 1_545 H(1) C(23) 3.229 ? . 1_545 H(1) H(3) 2.649 ? . 1_545 H(1) H(5) 3.313 ? . 1_545 H(1) H(32) 3.110 ? . 1_545 H(2) O(8) 2.767 ? . 2_647 H(2) C(26) 3.305 ? . 1_545 H(2) H(31) 3.352 ? . 1_545 H(2) H(32) 2.454 ? . 1_545 H(3) O(11) 3.243 ? . . H(3) N(1) 3.139 ? . 1_565 H(3) C(9) 3.479 ? . 1_565 H(3) C(10) 3.272 ? . 1_565 H(3) H(1) 2.649 ? . 1_565 H(3) H(13) 3.383 ? . 1_565 H(3) H(14) 2.599 ? . 1_565 H(4) O(8) 3.020 ? . 2_647 H(4) C(25) 3.325 ? . 2_647 H(4) C(26) 3.168 ? . 2_647 H(4) H(31) 2.357 ? . 2_647 H(4) H(35) 3.111 ? . 2_647 H(5) N(1) 3.303 ? . 1_565 H(5) C(8) 3.359 ? . 1_565 H(5) H(1) 3.313 ? . 1_565 H(5) H(11) 2.888 ? . 1_565 H(5) H(12) 3.357 ? . 1_565 H(6) O(8) 2.922 ? . 2_647 H(6) O(12) 3.383 ? . 1_455 H(6) O(13) 3.197 ? . 1_455 H(6) C(25) 3.539 ? . 2_647 H(6) C(26) 3.506 ? . 2_647 H(6) H(30) 3.598 ? . 2_647 H(6) H(31) 2.930 ? . 2_647 H(7) O(12) 3.140 ? . 1_455 H(7) C(13) 3.304 ? . 1_455 H(7) C(14) 3.204 ? . 1_455 H(7) H(17) 2.877 ? . 1_455 H(7) H(18) 2.677 ? . 1_455 H(8) O(12) 2.942 ? . 1_455 H(8) O(13) 2.611 ? . 1_455 H(8) H(15) 2.982 ? . 1_465 H(8) H(21) 3.033 ? . 1_465 H(8) H(22) 3.412 ? . 1_465 H(9) O(11) 2.767 ? . . H(9) O(15) 2.905 ? . . H(9) C(19) 3.200 ? . 1_565 H(9) C(20) 3.321 ? . 1_565 H(9) H(14) 3.488 ? . 1_565 H(9) H(23) 3.006 ? . 1_565 H(9) H(24) 3.203 ? . 1_565 H(10) O(11) 3.030 ? . . H(10) O(15) 2.917 ? . . H(10) C(26) 3.533 ? . 1_545 H(10) H(27) 3.162 ? . 2_747 H(10) H(28) 3.146 ? . 2_747 H(10) H(30) 3.585 ? . 1_545 H(10) H(32) 2.672 ? . 1_545 H(11) O(2) 2.659 ? . 1_545 H(11) O(9) 3.057 ? . 1_545 H(11) C(4) 3.524 ? . 1_545 H(11) C(25) 3.270 ? . 1_545 H(11) C(26) 3.048 ? . 1_545 H(11) C(27) 3.437 ? . 1_545 H(11) H(5) 2.888 ? . 1_545 H(11) H(32) 2.197 ? . 1_545 H(12) O(9) 3.293 ? . 1_545 H(12) H(5) 3.357 ? . 1_545 H(12) H(24) 3.158 ? . 1_565 H(12) H(36) 3.256 ? . 1_545 H(13) O(7) 2.555 ? . 1_545 H(13) O(11) 3.032 ? . 1_545 H(13) O(13) 3.106 ? . 1_545 H(13) O(15) 3.202 ? . . H(13) C(23) 3.570 ? . 1_545 H(13) H(3) 3.383 ? . 1_545 H(13) H(33) 2.848 ? . 1_645 H(14) O(7) 3.042 ? . 1_545 H(14) O(11) 2.706 ? . 1_545 H(14) C(2) 3.573 ? . 1_545 H(14) H(3) 2.599 ? . 1_545 H(14) H(9) 3.488 ? . 1_545 H(15) O(9) 2.905 ? . 1_645 H(15) O(10) 2.611 ? . 1_645 H(15) O(13) 3.292 ? . 1_545 H(15) C(27) 3.079 ? . 1_645 H(15) C(28) 3.251 ? . 1_645 H(15) C(29) 3.343 ? . 1_645 H(15) H(8) 2.982 ? . 1_645 H(15) H(33) 2.711 ? . 1_645 H(15) H(34) 3.507 ? . 1_645 H(16) Cl(2) 3.510 ? . . H(16) O(12) 2.899 ? . . H(16) O(15) 2.209 ? . . H(16) C(28) 3.224 ? . 1_645 H(16) H(23) 3.425 ? . 1_565 H(16) H(33) 2.578 ? . 1_645 H(16) H(34) 3.163 ? . 1_645 H(17) O(9) 2.666 ? . 1_645 H(17) O(10) 3.383 ? . 1_645 H(17) O(12) 2.999 ? . . H(17) C(27) 3.556 ? . 1_645 H(17) C(29) 3.525 ? . 1_645 H(17) C(30) 3.481 ? . 1_645 H(17) H(7) 2.877 ? . 1_655 H(17) H(36) 2.849 ? . 1_645 H(18) Cl(1) 2.971 ? . 2_756 H(18) O(10) 3.535 ? . 1_655 H(18) C(6) 3.498 ? . 1_655 H(18) H(7) 2.677 ? . 1_655 H(18) H(36) 3.546 ? . 1_645 H(19) Cu(1) 3.000 ? . 2_756 H(19) Cl(1) 3.545 ? . 2_756 H(19) N(3) 2.690 ? . 2_756 H(19) N(4) 3.545 ? . 2_756 H(19) C(12) 3.331 ? . 2_756 H(19) C(16) 2.874 ? . 2_756 H(19) C(17) 3.580 ? . 2_756 H(19) H(20) 2.992 ? . 2_756 H(19) H(22) 2.871 ? . 2_756 H(20) O(10) 2.726 ? . 2_646 H(20) C(19) 3.572 ? . 1_565 H(20) C(20) 3.559 ? . 1_565 H(20) C(29) 3.345 ? . 2_646 H(20) H(19) 2.992 ? . 2_746 H(20) H(22) 3.251 ? . 2_756 H(20) H(23) 3.592 ? . 1_565 H(20) H(24) 3.580 ? . 1_565 H(20) H(37) 3.060 ? . 2_646 H(21) Cl(2) 2.941 ? . 1_545 H(21) O(10) 3.282 ? . 1_645 H(21) O(11) 2.672 ? . 1_545 H(21) O(12) 2.700 ? . 1_545 H(21) O(13) 2.552 ? . 1_545 H(21) H(8) 3.033 ? . 1_645 H(22) O(10) 2.441 ? . 1_645 H(22) C(15) 3.342 ? . 2_746 H(22) C(16) 3.552 ? . 2_746 H(22) H(8) 3.412 ? . 1_645 H(22) H(19) 2.871 ? . 2_746 H(22) H(20) 3.251 ? . 2_746 H(23) Cl(2) 3.388 ? . 1_545 H(23) O(6) 3.187 ? . 1_545 H(23) O(11) 3.052 ? . 1_545 H(23) O(12) 3.022 ? . 1_545 H(23) O(15) 2.926 ? . 1_545 H(23) N(3) 2.995 ? . 1_545 H(23) C(12) 3.229 ? . 1_545 H(23) C(16) 3.234 ? . 1_545 H(23) H(9) 3.006 ? . 1_545 H(23) H(16) 3.425 ? . 1_545 H(23) H(20) 3.592 ? . 1_545 H(24) Cu(1) 3.161 ? . 1_545 H(24) Cl(1) 3.046 ? . 1_545 H(24) O(6) 2.254 ? . 1_545 H(24) N(3) 3.489 ? . 1_545 H(24) C(9) 3.392 ? . 1_545 H(24) H(9) 3.203 ? . 1_545 H(24) H(12) 3.158 ? . 1_545 H(24) H(20) 3.580 ? . 1_545 H(25) Cl(1) 2.730 ? . 2_646 H(25) C(30) 3.521 ? . 2_636 H(25) H(26) 2.938 ? . 2_646 H(25) H(37) 2.885 ? . 2_636 H(25) H(38) 3.535 ? . 1_545 H(25) H(38) 3.298 ? . 2_636 H(26) Cl(1) 3.465 ? . 2_646 H(26) C(30) 3.242 ? . 1_545 H(26) H(25) 2.938 ? . 2_656 H(26) H(37) 3.370 ? . 1_545 H(26) H(37) 3.404 ? . 2_636 H(26) H(38) 2.355 ? . 1_545 H(27) Cl(2) 3.276 ? . 2_757 H(27) O(7) 3.530 ? . 2_747 H(27) O(14) 2.366 ? . 2_757 H(27) O(15) 2.722 ? . 2_757 H(27) C(28) 3.444 ? . 2_647 H(27) H(10) 3.162 ? . 2_757 H(27) H(29) 3.067 ? . 2_757 H(27) H(33) 3.156 ? . 2_647 H(27) H(34) 3.202 ? . 2_647 H(27) H(35) 3.403 ? . 2_647 H(28) O(7) 3.442 ? . 2_747 H(28) O(11) 3.362 ? . . H(28) O(13) 3.504 ? . . H(28) O(14) 3.091 ? . . H(28) C(26) 3.220 ? . 2_747 H(28) H(10) 3.146 ? . 2_757 H(28) H(29) 2.865 ? . 2_757 H(28) H(30) 2.421 ? . 2_747 H(28) H(32) 3.193 ? . 2_747 H(29) O(7) 2.647 ? . 2_747 H(29) O(11) 3.526 ? . . H(29) O(14) 3.188 ? . . H(29) C(23) 3.196 ? . 2_747 H(29) C(24) 3.196 ? . 2_747 H(29) H(27) 3.067 ? . 2_747 H(29) H(28) 2.865 ? . 2_747 H(29) H(30) 3.435 ? . 2_747 H(29) H(33) 3.357 ? . 2_647 H(29) H(35) 3.428 ? . 2_647 H(30) Cl(2) 3.224 ? . 2_757 H(30) O(3) 3.468 ? . 2_657 H(30) O(13) 2.774 ? . 2_757 H(30) O(14) 2.379 ? . 2_757 H(30) C(24) 3.313 ? . 2_757 H(30) H(6) 3.598 ? . 2_657 H(30) H(10) 3.585 ? . 1_565 H(30) H(28) 2.421 ? . 2_757 H(30) H(29) 3.435 ? . 2_757 H(30) H(35) 3.401 ? . 2_657 H(31) O(3) 2.399 ? . 2_657 H(31) O(8) 2.783 ? . 2_657 H(31) O(13) 3.378 ? . 2_757 H(31) C(3) 3.097 ? . 2_657 H(31) C(4) 3.153 ? . 2_657 H(31) C(5) 3.536 ? . 2_657 H(31) C(25) 3.566 ? . 2_657 H(31) C(27) 3.467 ? . 2_657 H(31) C(28) 3.512 ? . 2_657 H(31) H(2) 3.352 ? . 1_565 H(31) H(4) 2.357 ? . 2_657 H(31) H(6) 2.930 ? . 2_657 H(31) H(35) 2.901 ? . 2_657 H(32) O(8) 3.244 ? . 2_657 H(32) N(1) 3.417 ? . 1_565 H(32) C(1) 3.129 ? . 1_565 H(32) C(7) 2.986 ? . 1_565 H(32) C(8) 2.872 ? . 1_565 H(32) H(1) 3.110 ? . 1_565 H(32) H(2) 2.454 ? . 1_565 H(32) H(10) 2.672 ? . 1_565 H(32) H(11) 2.197 ? . 1_565 H(32) H(28) 3.193 ? . 2_757 H(32) H(35) 3.464 ? . 2_657 H(33) O(13) 2.870 ? . 1_455 H(33) O(15) 3.251 ? . 1_465 H(33) C(11) 3.089 ? . 1_465 H(33) H(13) 2.848 ? . 1_465 H(33) H(15) 2.711 ? . 1_465 H(33) H(16) 2.578 ? . 1_465 H(33) H(27) 3.156 ? . 2_657 H(33) H(29) 3.357 ? . 2_657 H(34) Cl(2) 3.250 ? . 1_465 H(34) O(8) 3.131 ? . 2_657 H(34) O(12) 3.019 ? . 1_465 H(34) O(14) 2.646 ? . 1_465 H(34) O(15) 3.148 ? . 1_465 H(34) H(15) 3.507 ? . 1_465 H(34) H(16) 3.163 ? . 1_465 H(34) H(27) 3.202 ? . 2_657 H(35) O(1) 2.953 ? . 2_657 H(35) O(8) 3.518 ? . 2_657 H(35) C(26) 3.435 ? . 2_647 H(35) H(4) 3.111 ? . 2_657 H(35) H(27) 3.403 ? . 2_657 H(35) H(29) 3.428 ? . 2_657 H(35) H(30) 3.401 ? . 2_647 H(35) H(31) 2.901 ? . 2_647 H(35) H(32) 3.464 ? . 2_647 H(36) C(13) 3.334 ? . 1_465 H(36) H(12) 3.256 ? . 1_565 H(36) H(17) 2.849 ? . 1_465 H(36) H(18) 3.546 ? . 1_465 H(37) Cl(1) 3.401 ? . 2_656 H(37) C(20) 3.450 ? . 2_666 H(37) C(21) 2.917 ? . 2_666 H(37) C(22) 3.233 ? . 2_666 H(37) H(20) 3.060 ? . 2_656 H(37) H(25) 2.885 ? . 2_666 H(37) H(26) 3.370 ? . 1_565 H(37) H(26) 3.404 ? . 2_666 H(38) O(6) 3.593 ? . 1_565 H(38) N(4) 3.567 ? . 1_565 H(38) C(21) 3.504 ? . 1_565 H(38) C(22) 2.863 ? . 1_565 H(38) H(25) 3.535 ? . 1_565 H(38) H(25) 3.298 ? . 2_666 H(38) H(26) 2.355 ? . 1_565 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== #===END data_Py2NCH2CONHenAcGlc-ZnCl- _database_code_depnum_ccdc_archive 'CCDC 742532' #============================================================================== _audit_creation_date 2009-06-30 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? # CHEMICAL DATA _chemical_formula_sum 'C30 H38 Cl2 N4 O14 Zn ' _chemical_formula_moiety 'C30 H38 Cl N4 O10 Zn, Cl O4 ' _chemical_formula_weight 814.93 _chemical_melting_point ? _chemical_absolute_configuration rmad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.4872(5) _cell_length_b 8.2088(2) _cell_length_c 19.6567(9) _cell_angle_alpha 90.0000 _cell_angle_beta 102.6062(5) _cell_angle_gamma 90.0000 _cell_volume 1808.87(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6200 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 28.7 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.25 _exptl_crystal_density_diffrn 1.496 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 844.00 _exptl_absorpt_coefficient_mu 0.897 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.630 _exptl_absorpt_correction_T_max 0.799 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 14807 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_theta_max 28.70 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 28.70 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8633 _reflns_number_gt 8271 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0392 _refine_ls_wR_factor_ref 0.1002 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8633 _refine_ls_number_parameters 470 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^+1.4124P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 0.76 _refine_diff_density_min -1.05 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3676 Friedel Pairs' _refine_ls_abs_structure_Flack -0.008(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.284 1.430 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn(1) Zn 0.70152(2) -0.28946(4) 0.392811(14) 0.02433(6) Uani 1.00 1 d . . . Cl(1) Cl 0.84282(7) -0.20335(10) 0.48409(4) 0.04008(16) Uani 1.00 1 d . . . Cl(2) Cl 0.42794(9) 0.15869(17) 0.16411(4) 0.0681(3) Uani 1.00 1 d . . . O(1) O 0.71955(15) 0.3079(2) 0.06101(9) 0.0231(3) Uani 1.00 1 d . . . O(2) O 0.86534(16) 0.5971(2) 0.07509(9) 0.0231(3) Uani 1.00 1 d . . . O(3) O 1.10979(17) 0.5369(2) 0.13338(10) 0.0294(4) Uani 1.00 1 d . . . O(4) O 0.96122(14) 0.2102(2) 0.20884(8) 0.0245(3) Uani 1.00 1 d . . . O(5) O 1.09401(16) 0.4280(2) 0.30647(10) 0.0311(4) Uani 1.00 1 d . . . O(6) O 0.75917(18) -0.2077(2) 0.30757(10) 0.0298(4) Uani 1.00 1 d . . . O(7) O 0.62219(17) 0.5302(2) 0.08744(10) 0.0279(3) Uani 1.00 1 d . . . O(8) O 0.9338(2) 0.5814(3) -0.02370(11) 0.0431(5) Uani 1.00 1 d . . . O(9) O 1.1388(2) 0.7341(3) 0.21442(13) 0.0517(6) Uani 1.00 1 d . . . O(10) O 1.2740(2) 0.5020(3) 0.36742(13) 0.0490(6) Uani 1.00 1 d . . . O(11) O 0.3673(2) 0.1149(3) 0.09682(14) 0.0589(7) Uani 1.00 1 d . . . O(12) O 0.3755(4) 0.1275(5) 0.2180(2) 0.0969(13) Uani 1.00 1 d . . . O(13) O 0.5251(3) 0.2560(4) 0.17011(18) 0.0808(11) Uani 1.00 1 d . . . O(14) O 0.5090(4) -0.0075(6) 0.1804(2) 0.0510(13) Uani 0.50 1 d P . . O(15) O 0.3651(6) 0.3540(8) 0.1635(3) 0.0701(17) Uani 0.50 1 d P . . N(1) N 0.7516(2) -0.2319(2) 0.19259(12) 0.0251(4) Uani 1.00 1 d . . . N(2) N 0.55971(19) -0.3838(2) 0.30274(11) 0.0232(4) Uani 1.00 1 d . . . N(3) N 0.5535(2) -0.1604(2) 0.40548(12) 0.0283(4) Uani 1.00 1 d . . . N(4) N 0.7279(2) -0.5385(2) 0.40125(12) 0.0274(4) Uani 1.00 1 d . . . C(1) C 0.8717(2) 0.1749(2) 0.14746(13) 0.0214(4) Uani 1.00 1 d . . . C(2) C 0.8164(2) 0.3377(2) 0.11993(13) 0.0198(4) Uani 1.00 1 d . . . C(3) C 0.9125(2) 0.4391(2) 0.09809(13) 0.0208(4) Uani 1.00 1 d . . . C(4) C 1.0157(2) 0.4629(3) 0.16036(13) 0.0227(4) Uani 1.00 1 d . . . C(5) C 1.0599(2) 0.3006(3) 0.19472(14) 0.0245(4) Uani 1.00 1 d . . . C(6) C 1.1483(2) 0.3233(3) 0.26298(15) 0.0312(5) Uani 1.00 1 d . . . C(7) C 0.7845(2) 0.0563(3) 0.16701(15) 0.0256(5) Uani 1.00 1 d . . . C(8) C 0.8424(2) -0.1072(3) 0.19049(14) 0.0250(4) Uani 1.00 1 d . . . C(9) C 0.7143(2) -0.2694(3) 0.24944(12) 0.0217(4) Uani 1.00 1 d . . . C(10) C 0.6153(2) -0.3958(3) 0.24248(13) 0.0247(4) Uani 1.00 1 d . . . C(11) C 0.4585(2) -0.2714(4) 0.29130(14) 0.0320(5) Uani 1.00 1 d . . . C(12) C 0.4542(2) -0.1686(3) 0.35482(15) 0.0301(5) Uani 1.00 1 d . . . C(13) C 0.3521(3) -0.0813(4) 0.35804(19) 0.0433(7) Uani 1.00 1 d . . . C(14) C 0.3544(3) 0.0183(5) 0.4146(2) 0.0552(9) Uani 1.00 1 d . . . C(15) C 0.4559(3) 0.0278(4) 0.46646(19) 0.0500(8) Uani 1.00 1 d . . . C(16) C 0.5545(3) -0.0635(3) 0.46089(16) 0.0379(6) Uani 1.00 1 d . . . C(17) C 0.5304(2) -0.5455(3) 0.32726(14) 0.0279(5) Uani 1.00 1 d . . . C(18) C 0.6447(2) -0.6317(3) 0.35911(14) 0.0275(5) Uani 1.00 1 d . . . C(19) C 0.6684(2) -0.7920(4) 0.34550(15) 0.0365(5) Uani 1.00 1 d . . . C(20) C 0.7790(3) -0.8563(4) 0.37530(18) 0.0432(7) Uani 1.00 1 d . . . C(21) C 0.8621(3) -0.7631(4) 0.41987(18) 0.0423(7) Uani 1.00 1 d . . . C(22) C 0.8328(2) -0.6044(3) 0.43168(16) 0.0344(6) Uani 1.00 1 d . . . C(23) C 0.6242(2) 0.4099(3) 0.05259(13) 0.0239(4) Uani 1.00 1 d . . . C(24) C 0.5252(2) 0.3518(4) -0.00424(16) 0.0357(6) Uani 1.00 1 d . . . C(25) C 0.8817(2) 0.6554(3) 0.01290(13) 0.0252(4) Uani 1.00 1 d . . . C(26) C 0.8289(2) 0.8218(3) -0.00077(15) 0.0317(5) Uani 1.00 1 d . . . C(27) C 1.1596(2) 0.6766(3) 0.16221(15) 0.0336(6) Uani 1.00 1 d . . . C(28) C 1.2436(3) 0.7421(5) 0.12104(18) 0.0523(10) Uani 1.00 1 d . . . C(29) C 1.1670(2) 0.5169(4) 0.35442(15) 0.0343(6) Uani 1.00 1 d . . . C(30) C 1.0998(3) 0.6351(5) 0.38840(19) 0.0482(8) Uani 1.00 1 d . . . H(1) H 0.7205 -0.2843 0.1538 0.030 Uiso 1.00 1 c R . . H(2) H 0.9102 0.1240 0.1117 0.026 Uiso 1.00 1 c R . . H(3) H 0.7860 0.3955 0.1573 0.024 Uiso 1.00 1 c R . . H(4) H 0.9412 0.3830 0.0596 0.025 Uiso 1.00 1 c R . . H(5) H 0.9911 0.5368 0.1952 0.027 Uiso 1.00 1 c R . . H(6) H 1.0983 0.2364 0.1623 0.029 Uiso 1.00 1 c R . . H(7) H 1.1687 0.2167 0.2860 0.037 Uiso 1.00 1 c R . . H(8) H 1.2224 0.3736 0.2549 0.037 Uiso 1.00 1 c R . . H(9) H 0.7177 0.0391 0.1264 0.031 Uiso 1.00 1 c R . . H(10) H 0.7513 0.1033 0.2051 0.031 Uiso 1.00 1 c R . . H(11) H 0.8923 -0.1419 0.1579 0.030 Uiso 1.00 1 c R . . H(12) H 0.8948 -0.0955 0.2374 0.030 Uiso 1.00 1 c R . . H(13) H 0.5548 -0.3767 0.1990 0.030 Uiso 1.00 1 c R . . H(14) H 0.6488 -0.5063 0.2402 0.030 Uiso 1.00 1 c R . . H(15) H 0.3836 -0.3347 0.2781 0.038 Uiso 1.00 1 c R . . H(16) H 0.4632 -0.1984 0.2519 0.038 Uiso 1.00 1 c R . . H(17) H 0.2822 -0.0902 0.3220 0.052 Uiso 1.00 1 c R . . H(18) H 0.2860 0.0805 0.4177 0.066 Uiso 1.00 1 c R . . H(19) H 0.4583 0.0962 0.5057 0.060 Uiso 1.00 1 c R . . H(20) H 0.6245 -0.0577 0.4969 0.046 Uiso 1.00 1 c R . . H(21) H 0.4847 -0.6097 0.2877 0.034 Uiso 1.00 1 c R . . H(22) H 0.4808 -0.5331 0.3623 0.034 Uiso 1.00 1 c R . . H(23) H 0.6096 -0.8569 0.3162 0.044 Uiso 1.00 1 c R . . H(24) H 0.7977 -0.9650 0.3650 0.052 Uiso 1.00 1 c R . . H(25) H 0.9374 -0.8070 0.4419 0.051 Uiso 1.00 1 c R . . H(26) H 0.8892 -0.5394 0.4626 0.041 Uiso 1.00 1 c R . . H(27) H 0.4733 0.2788 0.0152 0.043 Uiso 1.00 1 c R . . H(28) H 0.5583 0.2930 -0.0391 0.043 Uiso 1.00 1 c R . . H(29) H 0.4789 0.4454 -0.0263 0.043 Uiso 1.00 1 c R . . H(30) H 0.8894 0.9038 0.0180 0.038 Uiso 1.00 1 c R . . H(31) H 0.7613 0.8328 0.0218 0.038 Uiso 1.00 1 c R . . H(32) H 0.8015 0.8379 -0.0511 0.038 Uiso 1.00 1 c R . . H(33) H 1.2006 0.8154 0.0848 0.063 Uiso 1.00 1 c R . . H(34) H 1.2779 0.6518 0.0993 0.063 Uiso 1.00 1 c R . . H(35) H 1.3077 0.8024 0.1520 0.063 Uiso 1.00 1 c R . . H(36) H 1.0790 0.5842 0.4293 0.058 Uiso 1.00 1 c R . . H(37) H 1.0268 0.6676 0.3553 0.058 Uiso 1.00 1 c R . . H(38) H 1.1494 0.7314 0.4030 0.058 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn(1) 0.02871(13) 0.02271(13) 0.02162(13) -0.00315(12) 0.00563(10) -0.00306(12) Cl(1) 0.0444(3) 0.0338(3) 0.0348(3) -0.0020(3) -0.0071(2) -0.0079(3) Cl(2) 0.0509(4) 0.1217(10) 0.0328(3) -0.0479(5) 0.0114(3) -0.0063(4) O(1) 0.0242(8) 0.0218(8) 0.0217(8) -0.0040(6) 0.0016(6) -0.0038(7) O(2) 0.0282(8) 0.0187(7) 0.0247(8) -0.0008(6) 0.0105(6) 0.0035(6) O(3) 0.0279(8) 0.0296(9) 0.0330(9) -0.0119(7) 0.0116(7) -0.0024(7) O(4) 0.0237(7) 0.0231(7) 0.0265(7) -0.0029(8) 0.0052(6) 0.0045(8) O(5) 0.0233(8) 0.0413(11) 0.0283(9) -0.0031(7) 0.0044(7) -0.0028(8) O(6) 0.0370(9) 0.0288(9) 0.0244(8) -0.0129(8) 0.0087(7) -0.0049(7) O(7) 0.0282(8) 0.0251(9) 0.0292(9) 0.0000(7) 0.0037(7) -0.0011(7) O(8) 0.0524(13) 0.0495(13) 0.0333(10) 0.0191(11) 0.0222(9) 0.0121(10) O(9) 0.0615(14) 0.0445(15) 0.0493(13) -0.0232(12) 0.0124(11) -0.0158(12) O(10) 0.0293(10) 0.0739(18) 0.0428(12) -0.0099(11) 0.0055(9) -0.0109(12) O(11) 0.0718(18) 0.0489(16) 0.0469(14) -0.0050(13) -0.0073(13) -0.0002(12) O(12) 0.133(3) 0.091(2) 0.088(2) -0.047(2) 0.070(2) -0.024(2) O(13) 0.085(2) 0.090(2) 0.0697(19) -0.050(2) 0.0230(17) -0.0079(18) O(14) 0.032(2) 0.047(2) 0.067(3) 0.0009(19) -0.006(2) 0.028(2) O(15) 0.084(4) 0.059(3) 0.066(3) 0.015(3) 0.013(3) -0.011(3) N(1) 0.0317(10) 0.0197(9) 0.0249(10) -0.0074(8) 0.0081(8) -0.0002(7) N(2) 0.0250(9) 0.0242(10) 0.0219(9) -0.0028(8) 0.0088(7) -0.0004(8) N(3) 0.0357(11) 0.0262(11) 0.0246(10) 0.0019(9) 0.0102(8) 0.0004(8) N(4) 0.0305(10) 0.0226(10) 0.0292(11) -0.0046(8) 0.0066(8) -0.0016(8) C(1) 0.0240(10) 0.0178(11) 0.0237(10) -0.0016(7) 0.0079(8) -0.0003(8) C(2) 0.0225(10) 0.0163(10) 0.0210(10) -0.0025(8) 0.0056(8) -0.0020(8) C(3) 0.0237(10) 0.0167(10) 0.0230(11) -0.0013(8) 0.0075(8) 0.0001(8) C(4) 0.0226(10) 0.0227(11) 0.0243(11) -0.0060(8) 0.0080(8) -0.0022(9) C(5) 0.0221(10) 0.0233(11) 0.0286(12) -0.0010(9) 0.0071(9) -0.0012(9) C(6) 0.0237(11) 0.0358(14) 0.0327(13) 0.0027(10) 0.0030(10) 0.0011(11) C(7) 0.0263(11) 0.0192(11) 0.0329(13) -0.0031(9) 0.0103(9) 0.0027(9) C(8) 0.0256(11) 0.0210(11) 0.0291(12) -0.0035(9) 0.0078(9) 0.0017(9) C(9) 0.0272(10) 0.0170(11) 0.0218(9) -0.0023(9) 0.0075(8) -0.0019(9) C(10) 0.0314(12) 0.0230(11) 0.0215(11) -0.0086(9) 0.0101(9) -0.0036(9) C(11) 0.0321(12) 0.0374(15) 0.0257(11) 0.0019(12) 0.0046(9) -0.0001(12) C(12) 0.0382(13) 0.0272(13) 0.0273(12) 0.0056(11) 0.0125(10) 0.0043(10) C(13) 0.0440(17) 0.0445(18) 0.0439(18) 0.0121(14) 0.0147(14) 0.0009(14) C(14) 0.060(2) 0.052(2) 0.060(2) 0.0241(18) 0.0279(19) -0.0024(18) C(15) 0.071(2) 0.0454(19) 0.0392(17) 0.0138(18) 0.0251(17) -0.0069(15) C(16) 0.0562(18) 0.0319(14) 0.0276(14) 0.0028(13) 0.0132(13) -0.0019(11) C(17) 0.0297(12) 0.0282(12) 0.0283(12) -0.0082(10) 0.0117(10) -0.0010(10) C(18) 0.0334(12) 0.0234(12) 0.0272(12) -0.0083(10) 0.0100(10) 0.0022(10) C(19) 0.0490(15) 0.0205(11) 0.0373(13) -0.0101(14) 0.0037(11) 0.0006(13) C(20) 0.059(2) 0.0200(12) 0.0459(17) 0.0016(13) 0.0024(15) -0.0003(12) C(21) 0.0457(16) 0.0320(18) 0.0445(16) 0.0054(13) -0.0003(13) 0.0036(13) C(22) 0.0368(14) 0.0302(14) 0.0327(14) -0.0041(11) -0.0004(11) 0.0010(11) C(23) 0.0230(10) 0.0251(11) 0.0235(11) -0.0050(8) 0.0049(8) 0.0026(9) C(24) 0.0296(13) 0.0418(16) 0.0311(14) -0.0054(11) -0.0038(10) -0.0008(12) C(25) 0.0245(11) 0.0282(12) 0.0232(11) -0.0034(9) 0.0057(9) 0.0059(9) C(26) 0.0344(13) 0.0296(13) 0.0307(13) -0.0031(11) 0.0064(10) 0.0037(11) C(27) 0.0297(12) 0.0345(17) 0.0329(13) -0.0120(10) -0.0011(10) 0.0045(11) C(28) 0.0502(18) 0.062(2) 0.0428(16) -0.0327(17) 0.0054(14) 0.0084(16) C(29) 0.0317(13) 0.0459(16) 0.0257(13) -0.0086(12) 0.0068(10) 0.0020(12) C(30) 0.0518(19) 0.057(2) 0.0383(16) -0.0046(16) 0.0145(14) -0.0086(15) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn(1) Cl(1) 2.2544(7) yes . . Zn(1) O(6) 2.045(2) yes . . Zn(1) N(2) 2.2648(19) yes . . Zn(1) N(3) 2.064(2) yes . . Zn(1) N(4) 2.068(2) yes . . Cl(2) O(11) 1.401(2) yes . . Cl(2) O(12) 1.352(4) yes . . Cl(2) O(13) 1.357(3) yes . . Cl(2) O(14) 1.643(5) yes . . Cl(2) O(15) 1.758(7) yes . . O(1) C(2) 1.441(2) yes . . O(1) C(23) 1.360(3) yes . . O(2) C(3) 1.440(2) yes . . O(2) C(25) 1.363(3) yes . . O(3) C(4) 1.439(3) yes . . O(3) C(27) 1.350(3) yes . . O(4) C(1) 1.434(2) yes . . O(4) C(5) 1.432(3) yes . . O(5) C(6) 1.446(3) yes . . O(5) C(29) 1.333(3) yes . . O(6) C(9) 1.253(2) yes . . O(7) C(23) 1.205(3) yes . . O(8) C(25) 1.197(3) yes . . O(9) C(27) 1.200(4) yes . . O(10) C(29) 1.206(3) yes . . N(1) C(8) 1.468(3) yes . . N(1) C(9) 1.318(3) yes . . N(2) C(10) 1.467(3) yes . . N(2) C(11) 1.463(3) yes . . N(2) C(17) 1.476(3) yes . . N(3) C(12) 1.342(3) yes . . N(3) C(16) 1.347(4) yes . . N(4) C(18) 1.356(3) yes . . N(4) C(22) 1.337(3) yes . . C(1) C(2) 1.527(3) yes . . C(1) C(7) 1.505(3) yes . . C(2) C(3) 1.518(3) yes . . C(3) C(4) 1.519(3) yes . . C(4) C(5) 1.530(3) yes . . C(5) C(6) 1.507(3) yes . . C(7) C(8) 1.524(3) yes . . C(9) C(10) 1.523(3) yes . . C(11) C(12) 1.517(4) yes . . C(12) C(13) 1.388(4) yes . . C(13) C(14) 1.375(5) yes . . C(14) C(15) 1.374(5) yes . . C(15) C(16) 1.382(5) yes . . C(17) C(18) 1.503(3) yes . . C(18) C(19) 1.382(4) yes . . C(19) C(20) 1.383(4) yes . . C(20) C(21) 1.378(4) yes . . C(21) C(22) 1.378(4) yes . . C(23) C(24) 1.488(3) yes . . C(25) C(26) 1.495(4) yes . . C(27) C(28) 1.489(5) yes . . C(29) C(30) 1.486(5) yes . . N(1) H(1) 0.880 no . . C(1) H(2) 1.000 no . . C(2) H(3) 1.000 no . . C(3) H(4) 1.000 no . . C(4) H(5) 1.000 no . . C(5) H(6) 1.000 no . . C(6) H(7) 0.990 no . . C(6) H(8) 0.990 no . . C(7) H(9) 0.990 no . . C(7) H(10) 0.990 no . . C(8) H(11) 0.990 no . . C(8) H(12) 0.990 no . . C(10) H(13) 0.990 no . . C(10) H(14) 0.990 no . . C(11) H(15) 0.990 no . . C(11) H(16) 0.990 no . . C(13) H(17) 0.950 no . . C(14) H(18) 0.950 no . . C(15) H(19) 0.950 no . . C(16) H(20) 0.950 no . . C(17) H(21) 0.990 no . . C(17) H(22) 0.990 no . . C(19) H(23) 0.950 no . . C(20) H(24) 0.950 no . . C(21) H(25) 0.950 no . . C(22) H(26) 0.950 no . . C(24) H(27) 0.980 no . . C(24) H(28) 0.980 no . . C(24) H(29) 0.980 no . . C(26) H(30) 0.980 no . . C(26) H(31) 0.980 no . . C(26) H(32) 0.980 no . . C(28) H(33) 0.980 no . . C(28) H(34) 0.980 no . . C(28) H(35) 0.980 no . . C(30) H(36) 0.980 no . . C(30) H(37) 0.980 no . . C(30) H(38) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Zn(1) O(6) 104.10(5) yes . . . Cl(1) Zn(1) N(2) 178.18(6) yes . . . Cl(1) Zn(1) N(3) 102.24(6) yes . . . Cl(1) Zn(1) N(4) 100.29(6) yes . . . O(6) Zn(1) N(2) 77.17(7) yes . . . O(6) Zn(1) N(3) 110.67(8) yes . . . O(6) Zn(1) N(4) 108.80(9) yes . . . N(2) Zn(1) N(3) 78.40(8) yes . . . N(2) Zn(1) N(4) 78.03(8) yes . . . N(3) Zn(1) N(4) 127.44(9) yes . . . O(11) Cl(2) O(12) 118.4(2) yes . . . O(11) Cl(2) O(13) 117.6(2) yes . . . O(11) Cl(2) O(14) 96.6(2) yes . . . O(11) Cl(2) O(15) 96.3(2) yes . . . O(12) Cl(2) O(13) 122.8(2) yes . . . O(12) Cl(2) O(14) 91.2(2) yes . . . O(12) Cl(2) O(15) 85.7(3) yes . . . O(13) Cl(2) O(14) 93.0(2) yes . . . O(13) Cl(2) O(15) 78.0(2) yes . . . O(14) Cl(2) O(15) 166.7(2) yes . . . C(2) O(1) C(23) 116.96(18) yes . . . C(3) O(2) C(25) 118.8(2) yes . . . C(4) O(3) C(27) 119.2(2) yes . . . C(1) O(4) C(5) 113.24(18) yes . . . C(6) O(5) C(29) 117.2(2) yes . . . Zn(1) O(6) C(9) 118.17(17) yes . . . C(8) N(1) C(9) 123.5(2) yes . . . Zn(1) N(2) C(10) 106.77(14) yes . . . Zn(1) N(2) C(11) 108.44(16) yes . . . Zn(1) N(2) C(17) 103.23(14) yes . . . C(10) N(2) C(11) 112.9(2) yes . . . C(10) N(2) C(17) 112.0(2) yes . . . C(11) N(2) C(17) 112.8(2) yes . . . Zn(1) N(3) C(12) 118.28(19) yes . . . Zn(1) N(3) C(16) 122.62(19) yes . . . C(12) N(3) C(16) 119.0(2) yes . . . Zn(1) N(4) C(18) 115.92(17) yes . . . Zn(1) N(4) C(22) 122.54(19) yes . . . C(18) N(4) C(22) 119.4(2) yes . . . O(4) C(1) C(2) 106.73(18) yes . . . O(4) C(1) C(7) 108.1(2) yes . . . C(2) C(1) C(7) 114.1(2) yes . . . O(1) C(2) C(1) 108.96(18) yes . . . O(1) C(2) C(3) 110.33(19) yes . . . C(1) C(2) C(3) 107.96(19) yes . . . O(2) C(3) C(2) 109.63(19) yes . . . O(2) C(3) C(4) 108.14(18) yes . . . C(2) C(3) C(4) 109.3(2) yes . . . O(3) C(4) C(3) 105.9(2) yes . . . O(3) C(4) C(5) 109.04(19) yes . . . C(3) C(4) C(5) 111.69(19) yes . . . O(4) C(5) C(4) 109.61(19) yes . . . O(4) C(5) C(6) 107.4(2) yes . . . C(4) C(5) C(6) 112.3(2) yes . . . O(5) C(6) C(5) 107.8(2) yes . . . C(1) C(7) C(8) 112.1(2) yes . . . N(1) C(8) C(7) 110.9(2) yes . . . O(6) C(9) N(1) 122.2(2) yes . . . O(6) C(9) C(10) 120.5(2) yes . . . N(1) C(9) C(10) 117.2(2) yes . . . N(2) C(10) C(9) 109.3(2) yes . . . N(2) C(11) C(12) 113.1(2) yes . . . N(3) C(12) C(11) 117.6(2) yes . . . N(3) C(12) C(13) 122.0(2) yes . . . C(11) C(12) C(13) 120.3(2) yes . . . C(12) C(13) C(14) 118.5(3) yes . . . C(13) C(14) C(15) 119.8(3) yes . . . C(14) C(15) C(16) 119.2(3) yes . . . N(3) C(16) C(15) 121.5(2) yes . . . N(2) C(17) C(18) 108.5(2) yes . . . N(4) C(18) C(17) 115.1(2) yes . . . N(4) C(18) C(19) 120.9(2) yes . . . C(17) C(18) C(19) 123.9(2) yes . . . C(18) C(19) C(20) 118.9(2) yes . . . C(19) C(20) C(21) 120.1(3) yes . . . C(20) C(21) C(22) 118.1(2) yes . . . N(4) C(22) C(21) 122.4(2) yes . . . O(1) C(23) O(7) 123.4(2) yes . . . O(1) C(23) C(24) 110.9(2) yes . . . O(7) C(23) C(24) 125.7(2) yes . . . O(2) C(25) O(8) 123.1(2) yes . . . O(2) C(25) C(26) 110.6(2) yes . . . O(8) C(25) C(26) 126.3(2) yes . . . O(3) C(27) O(9) 123.2(2) yes . . . O(3) C(27) C(28) 110.1(2) yes . . . O(9) C(27) C(28) 126.6(2) yes . . . O(5) C(29) O(10) 123.3(3) yes . . . O(5) C(29) C(30) 111.5(2) yes . . . O(10) C(29) C(30) 125.2(3) yes . . . C(8) N(1) H(1) 118.3 no . . . C(9) N(1) H(1) 118.3 no . . . O(4) C(1) H(2) 109.3 no . . . C(2) C(1) H(2) 109.3 no . . . C(7) C(1) H(2) 109.3 no . . . O(1) C(2) H(3) 109.9 no . . . C(1) C(2) H(3) 109.9 no . . . C(3) C(2) H(3) 109.9 no . . . O(2) C(3) H(4) 109.9 no . . . C(2) C(3) H(4) 109.9 no . . . C(4) C(3) H(4) 109.9 no . . . O(3) C(4) H(5) 110.0 no . . . C(3) C(4) H(5) 110.0 no . . . C(5) C(4) H(5) 110.0 no . . . O(4) C(5) H(6) 109.1 no . . . C(4) C(5) H(6) 109.1 no . . . C(6) C(5) H(6) 109.1 no . . . O(5) C(6) H(7) 110.1 no . . . O(5) C(6) H(8) 110.1 no . . . C(5) C(6) H(7) 110.1 no . . . C(5) C(6) H(8) 110.1 no . . . H(7) C(6) H(8) 108.4 no . . . C(1) C(7) H(9) 109.2 no . . . C(1) C(7) H(10) 109.2 no . . . C(8) C(7) H(9) 109.2 no . . . C(8) C(7) H(10) 109.2 no . . . H(9) C(7) H(10) 107.9 no . . . N(1) C(8) H(11) 109.5 no . . . N(1) C(8) H(12) 109.5 no . . . C(7) C(8) H(11) 109.5 no . . . C(7) C(8) H(12) 109.5 no . . . H(11) C(8) H(12) 108.0 no . . . N(2) C(10) H(13) 109.8 no . . . N(2) C(10) H(14) 109.8 no . . . C(9) C(10) H(13) 109.8 no . . . C(9) C(10) H(14) 109.8 no . . . H(13) C(10) H(14) 108.3 no . . . N(2) C(11) H(15) 109.0 no . . . N(2) C(11) H(16) 109.0 no . . . C(12) C(11) H(15) 109.0 no . . . C(12) C(11) H(16) 109.0 no . . . H(15) C(11) H(16) 107.8 no . . . C(12) C(13) H(17) 120.8 no . . . C(14) C(13) H(17) 120.8 no . . . C(13) C(14) H(18) 120.1 no . . . C(15) C(14) H(18) 120.1 no . . . C(14) C(15) H(19) 120.4 no . . . C(16) C(15) H(19) 120.4 no . . . N(3) C(16) H(20) 119.3 no . . . C(15) C(16) H(20) 119.3 no . . . N(2) C(17) H(21) 110.0 no . . . N(2) C(17) H(22) 110.0 no . . . C(18) C(17) H(21) 110.0 no . . . C(18) C(17) H(22) 110.0 no . . . H(21) C(17) H(22) 108.4 no . . . C(18) C(19) H(23) 120.6 no . . . C(20) C(19) H(23) 120.6 no . . . C(19) C(20) H(24) 119.9 no . . . C(21) C(20) H(24) 119.9 no . . . C(20) C(21) H(25) 120.9 no . . . C(22) C(21) H(25) 120.9 no . . . N(4) C(22) H(26) 118.8 no . . . C(21) C(22) H(26) 118.8 no . . . C(23) C(24) H(27) 109.5 no . . . C(23) C(24) H(28) 109.5 no . . . C(23) C(24) H(29) 109.5 no . . . H(27) C(24) H(28) 109.5 no . . . H(27) C(24) H(29) 109.5 no . . . H(28) C(24) H(29) 109.5 no . . . C(25) C(26) H(30) 109.5 no . . . C(25) C(26) H(31) 109.5 no . . . C(25) C(26) H(32) 109.5 no . . . H(30) C(26) H(31) 109.5 no . . . H(30) C(26) H(32) 109.5 no . . . H(31) C(26) H(32) 109.5 no . . . C(27) C(28) H(33) 109.5 no . . . C(27) C(28) H(34) 109.5 no . . . C(27) C(28) H(35) 109.5 no . . . H(33) C(28) H(34) 109.5 no . . . H(33) C(28) H(35) 109.5 no . . . H(34) C(28) H(35) 109.5 no . . . C(29) C(30) H(36) 109.5 no . . . C(29) C(30) H(37) 109.5 no . . . C(29) C(30) H(38) 109.5 no . . . H(36) C(30) H(37) 109.5 no . . . H(36) C(30) H(38) 109.5 no . . . H(37) C(30) H(38) 109.5 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Zn(1) O(6) C(9) 163.26(17) ? . . . . Cl(1) Zn(1) N(2) C(10) -110(2) ? . . . . Cl(1) Zn(1) N(2) C(11) 128(2) ? . . . . Cl(1) Zn(1) N(2) C(17) 8(2) ? . . . . Cl(1) Zn(1) N(3) C(12) 172.6(2) ? . . . . Cl(1) Zn(1) N(3) C(16) -4.5(2) ? . . . . Cl(1) Zn(1) N(4) C(18) 171.0(2) ? . . . . Cl(1) Zn(1) N(4) C(22) -25.7(2) ? . . . . O(6) Zn(1) N(2) C(10) 24.17(15) ? . . . . O(6) Zn(1) N(2) C(11) -97.81(18) ? . . . . O(6) Zn(1) N(2) C(17) 142.35(17) ? . . . . N(2) Zn(1) O(6) C(9) -15.41(18) ? . . . . O(6) Zn(1) N(3) C(12) 62.2(2) ? . . . . O(6) Zn(1) N(3) C(16) -114.8(2) ? . . . . N(3) Zn(1) O(6) C(9) -87.56(19) ? . . . . O(6) Zn(1) N(4) C(18) -80.2(2) ? . . . . O(6) Zn(1) N(4) C(22) 83.1(2) ? . . . . N(4) Zn(1) O(6) C(9) 57.0(2) ? . . . . N(2) Zn(1) N(3) C(12) -9.1(2) ? . . . . N(2) Zn(1) N(3) C(16) 173.8(2) ? . . . . N(3) Zn(1) N(2) C(10) 138.78(17) ? . . . . N(3) Zn(1) N(2) C(11) 16.79(18) ? . . . . N(3) Zn(1) N(2) C(17) -103.04(17) ? . . . . N(2) Zn(1) N(4) C(18) -8.4(2) ? . . . . N(2) Zn(1) N(4) C(22) 155.0(2) ? . . . . N(4) Zn(1) N(2) C(10) -88.54(16) ? . . . . N(4) Zn(1) N(2) C(11) 149.47(19) ? . . . . N(4) Zn(1) N(2) C(17) 29.64(17) ? . . . . N(3) Zn(1) N(4) C(18) 56.7(2) ? . . . . N(3) Zn(1) N(4) C(22) -139.9(2) ? . . . . N(4) Zn(1) N(3) C(12) -74.1(2) ? . . . . N(4) Zn(1) N(3) C(16) 108.9(2) ? . . . . C(2) O(1) C(23) O(7) 7.2(3) ? . . . . C(2) O(1) C(23) C(24) -172.5(2) ? . . . . C(23) O(1) C(2) C(1) 145.7(2) ? . . . . C(23) O(1) C(2) C(3) -95.9(2) ? . . . . C(3) O(2) C(25) O(8) -0.1(2) ? . . . . C(3) O(2) C(25) C(26) -178.69(19) ? . . . . C(25) O(2) C(3) C(2) -130.4(2) ? . . . . C(25) O(2) C(3) C(4) 110.5(2) ? . . . . C(4) O(3) C(27) O(9) 8.5(3) ? . . . . C(4) O(3) C(27) C(28) -173.0(2) ? . . . . C(27) O(3) C(4) C(3) 126.4(2) ? . . . . C(27) O(3) C(4) C(5) -113.3(2) ? . . . . C(1) O(4) C(5) C(4) 59.7(2) ? . . . . C(1) O(4) C(5) C(6) -178.0(2) ? . . . . C(5) O(4) C(1) C(2) -66.6(2) ? . . . . C(5) O(4) C(1) C(7) 170.3(2) ? . . . . C(6) O(5) C(29) O(10) -7.5(4) ? . . . . C(6) O(5) C(29) C(30) 172.0(2) ? . . . . C(29) O(5) C(6) C(5) -153.0(2) ? . . . . Zn(1) O(6) C(9) N(1) -175.42(18) ? . . . . Zn(1) O(6) C(9) C(10) 2.9(3) ? . . . . C(8) N(1) C(9) O(6) -4.5(3) ? . . . . C(8) N(1) C(9) C(10) 177.2(2) ? . . . . C(9) N(1) C(8) C(7) -94.8(2) ? . . . . Zn(1) N(2) C(10) C(9) -28.6(2) ? . . . . Zn(1) N(2) C(11) C(12) -21.7(2) ? . . . . Zn(1) N(2) C(17) C(18) -45.1(2) ? . . . . C(10) N(2) C(11) C(12) -139.9(2) ? . . . . C(11) N(2) C(10) C(9) 90.5(2) ? . . . . C(10) N(2) C(17) C(18) 69.4(2) ? . . . . C(17) N(2) C(10) C(9) -140.88(19) ? . . . . C(11) N(2) C(17) C(18) -161.9(2) ? . . . . C(17) N(2) C(11) C(12) 91.9(2) ? . . . . Zn(1) N(3) C(12) C(11) -0.6(3) ? . . . . Zn(1) N(3) C(12) C(13) -177.7(2) ? . . . . Zn(1) N(3) C(16) C(15) 176.8(2) ? . . . . C(12) N(3) C(16) C(15) -0.2(4) ? . . . . C(16) N(3) C(12) C(11) 176.6(2) ? . . . . C(16) N(3) C(12) C(13) -0.6(4) ? . . . . Zn(1) N(4) C(18) C(17) -15.8(3) ? . . . . Zn(1) N(4) C(18) C(19) 161.8(2) ? . . . . Zn(1) N(4) C(22) C(21) -160.2(2) ? . . . . C(18) N(4) C(22) C(21) 2.5(4) ? . . . . C(22) N(4) C(18) C(17) -179.7(2) ? . . . . C(22) N(4) C(18) C(19) -2.1(4) ? . . . . O(4) C(1) C(2) O(1) -175.80(19) ? . . . . O(4) C(1) C(2) C(3) 64.4(2) ? . . . . O(4) C(1) C(7) C(8) -64.5(2) ? . . . . C(2) C(1) C(7) C(8) 177.0(2) ? . . . . C(7) C(1) C(2) O(1) -56.5(2) ? . . . . C(7) C(1) C(2) C(3) -176.3(2) ? . . . . O(1) C(2) C(3) O(2) 63.9(2) ? . . . . O(1) C(2) C(3) C(4) -177.70(19) ? . . . . C(1) C(2) C(3) O(2) -177.09(18) ? . . . . C(1) C(2) C(3) C(4) -58.7(2) ? . . . . O(2) C(3) C(4) O(3) -69.5(2) ? . . . . O(2) C(3) C(4) C(5) 171.9(2) ? . . . . C(2) C(3) C(4) O(3) 171.19(19) ? . . . . C(2) C(3) C(4) C(5) 52.6(2) ? . . . . O(3) C(4) C(5) O(4) -168.11(18) ? . . . . O(3) C(4) C(5) C(6) 72.6(2) ? . . . . C(3) C(4) C(5) O(4) -51.4(2) ? . . . . C(3) C(4) C(5) C(6) -170.8(2) ? . . . . O(4) C(5) C(6) O(5) -66.6(2) ? . . . . C(4) C(5) C(6) O(5) 54.0(3) ? . . . . C(1) C(7) C(8) N(1) -166.0(2) ? . . . . O(6) C(9) C(10) N(2) 19.7(3) ? . . . . N(1) C(9) C(10) N(2) -161.9(2) ? . . . . N(2) C(11) C(12) N(3) 16.3(3) ? . . . . N(2) C(11) C(12) C(13) -166.5(2) ? . . . . N(3) C(12) C(13) C(14) 1.1(5) ? . . . . C(11) C(12) C(13) C(14) -176.0(3) ? . . . . C(12) C(13) C(14) C(15) -0.8(6) ? . . . . C(13) C(14) C(15) C(16) 0.1(5) ? . . . . C(14) C(15) C(16) N(3) 0.5(5) ? . . . . N(2) C(17) C(18) N(4) 43.4(3) ? . . . . N(2) C(17) C(18) C(19) -134.1(2) ? . . . . N(4) C(18) C(19) C(20) -0.4(4) ? . . . . C(17) C(18) C(19) C(20) 177.0(3) ? . . . . C(18) C(19) C(20) C(21) 2.4(5) ? . . . . C(19) C(20) C(21) C(22) -2.0(5) ? . . . . C(20) C(21) C(22) N(4) -0.5(5) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cl(1) C(20) 3.541(3) ? . 1_565 Cl(1) C(21) 3.536(3) ? . 2_756 O(1) O(13) 3.444(4) ? . . O(2) N(1) 3.214(3) ? . 1_565 O(2) C(8) 3.372(3) ? . 1_565 O(3) O(15) 3.232(7) ? . 1_655 O(3) C(26) 3.348(3) ? . 2_745 O(6) C(20) 3.164(3) ? . 1_565 O(7) O(13) 3.121(4) ? . . O(7) N(1) 2.993(2) ? . 1_565 O(7) C(9) 3.535(2) ? . 1_565 O(7) C(10) 3.125(3) ? . 1_565 O(7) C(24) 3.362(3) ? . 2_655 O(8) O(11) 3.454(3) ? . 2_655 O(8) C(26) 3.410(3) ? . 2_745 O(9) C(8) 3.579(3) ? . 1_565 O(10) C(11) 3.403(4) ? . 1_665 O(10) C(12) 3.447(4) ? . 1_665 O(10) C(13) 3.551(4) ? . 1_665 O(10) C(16) 3.558(3) ? . 2_756 O(10) C(17) 3.235(3) ? . 1_665 O(11) O(8) 3.454(3) ? . 2_645 O(11) C(23) 3.405(3) ? . 2_645 O(11) C(24) 3.548(4) ? . . O(11) C(24) 3.238(4) ? . 2_645 O(11) C(25) 3.201(3) ? . 2_645 O(11) C(26) 3.110(3) ? . 2_645 O(11) C(28) 3.450(5) ? . 1_445 O(12) C(6) 3.344(5) ? . 1_455 O(12) C(12) 3.592(4) ? . . O(12) C(13) 3.303(5) ? . . O(13) O(1) 3.444(4) ? . . O(13) O(7) 3.121(4) ? . . O(13) C(7) 3.413(4) ? . . O(13) C(10) 3.259(4) ? . 1_565 O(13) C(17) 3.481(4) ? . 1_565 O(13) C(19) 3.503(4) ? . 1_565 O(13) C(23) 3.062(4) ? . . O(13) C(24) 3.516(4) ? . . O(14) N(1) 3.306(5) ? . . O(14) C(7) 3.275(5) ? . . O(14) C(9) 3.260(5) ? . . O(14) C(10) 3.535(5) ? . . O(14) C(11) 3.215(6) ? . . O(14) C(24) 3.589(6) ? . 2_645 O(15) O(3) 3.232(7) ? . 1_455 O(15) C(6) 3.495(8) ? . 1_455 O(15) C(10) 3.597(7) ? . 1_565 O(15) C(17) 3.460(6) ? . 1_565 O(15) C(26) 3.487(6) ? . 2_645 O(15) C(27) 3.544(7) ? . 1_455 O(15) C(28) 3.505(7) ? . 1_455 N(1) O(2) 3.214(3) ? . 1_545 N(1) O(7) 2.993(2) ? . 1_545 N(1) O(14) 3.306(5) ? . . N(3) C(19) 3.600(4) ? . 1_565 C(6) O(12) 3.344(5) ? . 1_655 C(6) O(15) 3.495(8) ? . 1_655 C(7) O(13) 3.413(4) ? . . C(7) O(14) 3.275(5) ? . . C(8) O(2) 3.372(3) ? . 1_545 C(8) O(9) 3.579(3) ? . 1_545 C(9) O(7) 3.535(2) ? . 1_545 C(9) O(14) 3.260(5) ? . . C(10) O(7) 3.125(3) ? . 1_545 C(10) O(13) 3.259(4) ? . 1_545 C(10) O(14) 3.535(5) ? . . C(10) O(15) 3.597(7) ? . 1_545 C(11) O(10) 3.403(4) ? . 1_445 C(11) O(14) 3.215(6) ? . . C(12) O(10) 3.447(4) ? . 1_445 C(12) O(12) 3.592(4) ? . . C(13) O(10) 3.551(4) ? . 1_445 C(13) O(12) 3.303(5) ? . . C(16) O(10) 3.558(3) ? . 2_746 C(17) O(10) 3.235(3) ? . 1_445 C(17) O(13) 3.481(4) ? . 1_545 C(17) O(15) 3.460(6) ? . 1_545 C(19) O(13) 3.503(4) ? . 1_545 C(19) N(3) 3.600(4) ? . 1_545 C(20) Cl(1) 3.541(3) ? . 1_545 C(20) O(6) 3.164(3) ? . 1_545 C(21) Cl(1) 3.536(3) ? . 2_746 C(23) O(11) 3.405(3) ? . 2_655 C(23) O(13) 3.062(4) ? . . C(24) O(7) 3.362(3) ? . 2_645 C(24) O(11) 3.548(4) ? . . C(24) O(11) 3.238(4) ? . 2_655 C(24) O(13) 3.516(4) ? . . C(24) O(14) 3.589(6) ? . 2_655 C(25) O(11) 3.201(3) ? . 2_655 C(26) O(3) 3.348(3) ? . 2_755 C(26) O(8) 3.410(3) ? . 2_755 C(26) O(11) 3.110(3) ? . 2_655 C(26) O(15) 3.487(6) ? . 2_655 C(27) O(15) 3.544(7) ? . 1_655 C(28) O(11) 3.450(5) ? . 1_665 C(28) O(15) 3.505(7) ? . 1_655 Zn(1) H(19) 3.135 ? . 2_646 Zn(1) H(24) 2.979 ? . 1_565 Cl(1) H(18) 3.212 ? . 2_646 Cl(1) H(24) 3.007 ? . 1_565 Cl(1) H(25) 3.584 ? . 1_565 Cl(1) H(25) 2.759 ? . 2_756 Cl(1) H(26) 3.313 ? . 2_756 Cl(1) H(36) 3.583 ? . 1_545 Cl(1) H(36) 2.934 ? . 2_746 Cl(2) H(16) 3.381 ? . . Cl(2) H(21) 3.041 ? . 1_565 Cl(2) H(23) 3.253 ? . 1_565 Cl(2) H(27) 3.237 ? . . Cl(2) H(29) 3.580 ? . 2_645 Cl(2) H(32) 3.389 ? . 2_645 Cl(2) H(35) 3.221 ? . 1_445 O(1) H(33) 3.194 ? . 2_745 O(1) H(34) 3.408 ? . 2_745 O(2) H(1) 2.690 ? . 1_565 O(2) H(11) 2.668 ? . 1_565 O(3) H(30) 3.172 ? . 2_745 O(3) H(32) 2.653 ? . 2_745 O(6) H(23) 3.376 ? . 1_565 O(6) H(24) 2.285 ? . 1_565 O(6) H(37) 3.181 ? . 1_545 O(7) H(1) 2.157 ? . 1_565 O(7) H(13) 2.594 ? . 1_565 O(7) H(14) 2.967 ? . 1_565 O(7) H(27) 2.911 ? . 2_655 O(7) H(28) 2.999 ? . 2_655 O(8) H(2) 2.771 ? . 2_755 O(8) H(4) 3.023 ? . 2_755 O(8) H(6) 2.956 ? . 2_755 O(8) H(30) 2.482 ? . 2_745 O(8) H(33) 2.790 ? . 2_745 O(9) H(11) 2.986 ? . 1_565 O(9) H(12) 3.250 ? . 1_565 O(9) H(15) 2.874 ? . 1_665 O(9) H(17) 2.784 ? . 1_665 O(10) H(15) 2.726 ? . 1_665 O(10) H(17) 3.471 ? . 1_665 O(10) H(18) 3.593 ? . 1_655 O(10) H(19) 3.595 ? . 2_756 O(10) H(20) 2.712 ? . 2_756 O(10) H(21) 3.288 ? . 1_665 O(10) H(22) 2.417 ? . 1_665 O(11) H(27) 2.592 ? . . O(11) H(28) 3.071 ? . 2_645 O(11) H(29) 2.838 ? . 2_645 O(11) H(31) 3.052 ? . 2_645 O(11) H(32) 2.675 ? . 2_645 O(11) H(33) 3.094 ? . 1_445 O(11) H(35) 2.924 ? . 1_445 O(12) H(6) 3.258 ? . 1_455 O(12) H(7) 3.058 ? . 1_455 O(12) H(8) 2.872 ? . 1_455 O(12) H(16) 2.886 ? . . O(12) H(17) 3.079 ? . . O(12) H(21) 2.712 ? . 1_565 O(12) H(23) 2.951 ? . 1_565 O(12) H(35) 2.996 ? . 1_445 O(13) H(3) 3.268 ? . . O(13) H(9) 3.104 ? . . O(13) H(10) 2.832 ? . . O(13) H(13) 3.073 ? . 1_565 O(13) H(14) 2.621 ? . 1_565 O(13) H(21) 2.691 ? . 1_565 O(13) H(23) 2.971 ? . 1_565 O(13) H(27) 2.978 ? . . O(14) H(1) 3.449 ? . . O(14) H(9) 2.851 ? . . O(14) H(10) 2.868 ? . . O(14) H(13) 3.084 ? . . O(14) H(16) 2.243 ? . . O(14) H(23) 2.940 ? . 1_565 O(14) H(28) 3.171 ? . 2_645 O(14) H(29) 3.087 ? . 2_645 O(14) H(35) 2.744 ? . 1_445 O(15) H(6) 3.209 ? . 1_455 O(15) H(8) 2.687 ? . 1_455 O(15) H(13) 3.075 ? . 1_565 O(15) H(14) 3.473 ? . 1_565 O(15) H(15) 3.382 ? . 1_565 O(15) H(21) 2.543 ? . 1_565 O(15) H(27) 3.465 ? . . O(15) H(32) 2.592 ? . 2_645 O(15) H(34) 2.832 ? . 1_455 N(1) H(3) 3.180 ? . 1_545 N(1) H(5) 3.334 ? . 1_545 N(1) H(31) 3.424 ? . 1_545 N(3) H(19) 2.676 ? . 2_646 N(3) H(23) 3.194 ? . 1_565 N(3) H(24) 3.472 ? . 1_565 N(4) H(19) 3.294 ? . 2_646 C(1) H(30) 3.420 ? . 1_545 C(2) H(1) 3.407 ? . 1_565 C(2) H(14) 3.595 ? . 1_565 C(3) H(1) 3.504 ? . 1_565 C(3) H(30) 3.569 ? . 2_745 C(4) H(11) 3.536 ? . 1_565 C(4) H(32) 3.470 ? . 2_745 C(5) H(32) 3.543 ? . 2_745 C(7) H(31) 3.354 ? . 1_545 C(8) H(5) 3.376 ? . 1_545 C(8) H(30) 3.549 ? . 1_545 C(8) H(31) 3.279 ? . 1_545 C(9) H(3) 3.489 ? . 1_545 C(9) H(24) 3.372 ? . 1_565 C(10) H(3) 3.318 ? . 1_545 C(11) H(35) 2.966 ? . 1_445 C(12) H(19) 3.324 ? . 2_646 C(12) H(23) 3.302 ? . 1_565 C(13) H(7) 3.335 ? . 1_455 C(13) H(38) 3.077 ? . 1_445 C(14) H(7) 3.352 ? . 1_455 C(14) H(38) 3.304 ? . 1_445 C(15) H(22) 3.323 ? . 2_656 C(16) H(19) 2.881 ? . 2_646 C(16) H(22) 3.595 ? . 2_656 C(16) H(23) 3.486 ? . 1_565 C(17) H(8) 3.575 ? . 1_445 C(17) H(19) 3.459 ? . 2_646 C(19) H(10) 3.226 ? . 1_545 C(20) H(10) 3.307 ? . 1_545 C(21) H(36) 3.154 ? . 2_736 C(21) H(38) 3.512 ? . 2_736 C(22) H(36) 3.233 ? . 1_545 C(22) H(38) 3.482 ? . 2_736 C(23) H(1) 3.244 ? . 1_565 C(23) H(27) 3.399 ? . 2_655 C(24) H(27) 3.512 ? . 2_655 C(24) H(29) 3.392 ? . 2_645 C(24) H(31) 3.237 ? . 2_645 C(25) H(4) 3.307 ? . 2_755 C(25) H(6) 3.564 ? . 2_755 C(25) H(11) 3.280 ? . 1_565 C(25) H(30) 3.499 ? . 2_745 C(25) H(33) 3.402 ? . 2_745 C(26) H(2) 3.318 ? . 1_565 C(26) H(4) 3.147 ? . 2_755 C(26) H(6) 3.526 ? . 2_755 C(26) H(9) 3.529 ? . 1_565 C(26) H(11) 3.059 ? . 1_565 C(26) H(27) 3.439 ? . 2_655 C(26) H(34) 3.400 ? . 2_755 C(27) H(11) 3.397 ? . 1_565 C(27) H(15) 3.044 ? . 1_665 C(28) H(15) 3.217 ? . 1_665 C(28) H(16) 3.222 ? . 1_665 C(28) H(28) 3.090 ? . 2_755 C(28) H(32) 3.586 ? . 2_745 C(29) H(15) 3.399 ? . 1_665 C(29) H(17) 3.596 ? . 1_665 C(29) H(20) 3.405 ? . 2_756 C(29) H(22) 3.598 ? . 1_665 C(30) H(17) 3.517 ? . 1_665 C(30) H(25) 3.488 ? . 2_766 C(30) H(26) 3.401 ? . 1_565 H(1) O(2) 2.690 ? . 1_545 H(1) O(7) 2.157 ? . 1_545 H(1) O(14) 3.449 ? . . H(1) C(2) 3.407 ? . 1_545 H(1) C(3) 3.504 ? . 1_545 H(1) C(23) 3.244 ? . 1_545 H(1) H(3) 2.731 ? . 1_545 H(1) H(5) 3.373 ? . 1_545 H(1) H(28) 3.548 ? . 2_645 H(1) H(29) 3.547 ? . 2_645 H(1) H(31) 2.900 ? . 1_545 H(2) O(8) 2.771 ? . 2_745 H(2) C(26) 3.318 ? . 1_545 H(2) H(30) 2.554 ? . 1_545 H(2) H(31) 3.231 ? . 1_545 H(3) O(13) 3.268 ? . . H(3) N(1) 3.180 ? . 1_565 H(3) C(9) 3.489 ? . 1_565 H(3) C(10) 3.318 ? . 1_565 H(3) H(1) 2.731 ? . 1_565 H(3) H(13) 3.489 ? . 1_565 H(3) H(14) 2.629 ? . 1_565 H(4) O(8) 3.023 ? . 2_745 H(4) C(25) 3.307 ? . 2_745 H(4) C(26) 3.147 ? . 2_745 H(4) H(30) 2.728 ? . 2_745 H(4) H(32) 3.020 ? . 2_745 H(4) H(33) 3.000 ? . 2_745 H(5) N(1) 3.334 ? . 1_565 H(5) C(8) 3.376 ? . 1_565 H(5) H(1) 3.373 ? . 1_565 H(5) H(11) 2.901 ? . 1_565 H(5) H(12) 3.380 ? . 1_565 H(6) O(8) 2.956 ? . 2_745 H(6) O(12) 3.258 ? . 1_655 H(6) O(15) 3.209 ? . 1_655 H(6) C(25) 3.564 ? . 2_745 H(6) C(26) 3.526 ? . 2_745 H(6) H(32) 2.810 ? . 2_745 H(7) O(12) 3.058 ? . 1_655 H(7) C(13) 3.335 ? . 1_655 H(7) C(14) 3.352 ? . 1_655 H(7) H(17) 2.854 ? . 1_655 H(7) H(18) 2.871 ? . 1_655 H(8) O(12) 2.872 ? . 1_655 H(8) O(15) 2.687 ? . 1_655 H(8) C(17) 3.575 ? . 1_665 H(8) H(15) 3.000 ? . 1_665 H(8) H(21) 2.943 ? . 1_665 H(8) H(22) 3.334 ? . 1_665 H(9) O(13) 3.104 ? . . H(9) O(14) 2.851 ? . . H(9) C(26) 3.529 ? . 1_545 H(9) H(29) 2.761 ? . 2_645 H(9) H(30) 3.391 ? . 1_545 H(9) H(31) 2.791 ? . 1_545 H(10) O(13) 2.832 ? . . H(10) O(14) 2.868 ? . . H(10) C(19) 3.226 ? . 1_565 H(10) C(20) 3.307 ? . 1_565 H(10) H(14) 3.534 ? . 1_565 H(10) H(23) 3.012 ? . 1_565 H(10) H(24) 3.122 ? . 1_565 H(11) O(2) 2.668 ? . 1_545 H(11) O(9) 2.986 ? . 1_545 H(11) C(4) 3.536 ? . 1_545 H(11) C(25) 3.280 ? . 1_545 H(11) C(26) 3.059 ? . 1_545 H(11) C(27) 3.397 ? . 1_545 H(11) H(5) 2.901 ? . 1_545 H(11) H(30) 2.768 ? . 1_545 H(11) H(31) 2.776 ? . 1_545 H(12) O(9) 3.250 ? . 1_545 H(12) H(5) 3.380 ? . 1_545 H(12) H(24) 3.147 ? . 1_565 H(12) H(37) 3.149 ? . 1_545 H(13) O(7) 2.594 ? . 1_545 H(13) O(13) 3.073 ? . 1_545 H(13) O(14) 3.084 ? . . H(13) O(15) 3.075 ? . 1_545 H(13) H(3) 3.489 ? . 1_545 H(13) H(28) 3.424 ? . 2_645 H(13) H(34) 3.360 ? . 1_445 H(13) H(35) 3.151 ? . 1_445 H(14) O(7) 2.967 ? . 1_545 H(14) O(13) 2.621 ? . 1_545 H(14) O(15) 3.473 ? . 1_545 H(14) C(2) 3.595 ? . 1_545 H(14) H(3) 2.629 ? . 1_545 H(14) H(10) 3.534 ? . 1_545 H(15) O(9) 2.874 ? . 1_445 H(15) O(10) 2.726 ? . 1_445 H(15) O(15) 3.382 ? . 1_545 H(15) C(27) 3.044 ? . 1_445 H(15) C(28) 3.217 ? . 1_445 H(15) C(29) 3.399 ? . 1_445 H(15) H(8) 3.000 ? . 1_445 H(15) H(34) 3.461 ? . 1_445 H(15) H(35) 2.689 ? . 1_445 H(16) Cl(2) 3.381 ? . . H(16) O(12) 2.886 ? . . H(16) O(14) 2.243 ? . . H(16) C(28) 3.222 ? . 1_445 H(16) H(23) 3.370 ? . 1_565 H(16) H(34) 3.500 ? . 1_445 H(16) H(35) 2.349 ? . 1_445 H(17) O(9) 2.784 ? . 1_445 H(17) O(10) 3.471 ? . 1_445 H(17) O(12) 3.079 ? . . H(17) C(29) 3.596 ? . 1_445 H(17) C(30) 3.517 ? . 1_445 H(17) H(7) 2.854 ? . 1_455 H(17) H(35) 3.531 ? . 1_445 H(17) H(38) 2.841 ? . 1_445 H(18) Cl(1) 3.212 ? . 2_656 H(18) O(10) 3.593 ? . 1_455 H(18) H(7) 2.871 ? . 1_455 H(18) H(20) 3.456 ? . 2_656 H(18) H(26) 3.553 ? . 2_656 H(18) H(38) 3.250 ? . 1_445 H(19) Zn(1) 3.135 ? . 2_656 H(19) O(10) 3.595 ? . 2_746 H(19) N(3) 2.676 ? . 2_656 H(19) N(4) 3.294 ? . 2_656 H(19) C(12) 3.324 ? . 2_656 H(19) C(16) 2.881 ? . 2_656 H(19) C(17) 3.459 ? . 2_656 H(19) H(20) 2.993 ? . 2_656 H(19) H(22) 2.748 ? . 2_656 H(20) O(10) 2.712 ? . 2_746 H(20) C(29) 3.405 ? . 2_746 H(20) H(18) 3.456 ? . 2_646 H(20) H(19) 2.993 ? . 2_646 H(20) H(22) 3.259 ? . 2_656 H(20) H(36) 3.592 ? . 2_746 H(21) Cl(2) 3.041 ? . 1_545 H(21) O(10) 3.288 ? . 1_445 H(21) O(12) 2.712 ? . 1_545 H(21) O(13) 2.691 ? . 1_545 H(21) O(15) 2.543 ? . 1_545 H(21) H(8) 2.943 ? . 1_445 H(22) O(10) 2.417 ? . 1_445 H(22) C(15) 3.323 ? . 2_646 H(22) C(16) 3.595 ? . 2_646 H(22) C(29) 3.598 ? . 1_445 H(22) H(8) 3.334 ? . 1_445 H(22) H(19) 2.748 ? . 2_646 H(22) H(20) 3.259 ? . 2_646 H(23) Cl(2) 3.253 ? . 1_545 H(23) O(6) 3.376 ? . 1_545 H(23) O(12) 2.951 ? . 1_545 H(23) O(13) 2.971 ? . 1_545 H(23) O(14) 2.940 ? . 1_545 H(23) N(3) 3.194 ? . 1_545 H(23) C(12) 3.302 ? . 1_545 H(23) C(16) 3.486 ? . 1_545 H(23) H(10) 3.012 ? . 1_545 H(23) H(16) 3.370 ? . 1_545 H(24) Zn(1) 2.979 ? . 1_545 H(24) Cl(1) 3.007 ? . 1_545 H(24) O(6) 2.285 ? . 1_545 H(24) N(3) 3.472 ? . 1_545 H(24) C(9) 3.372 ? . 1_545 H(24) H(10) 3.122 ? . 1_545 H(24) H(12) 3.147 ? . 1_545 H(25) Cl(1) 3.584 ? . 1_545 H(25) Cl(1) 2.759 ? . 2_746 H(25) C(30) 3.488 ? . 2_736 H(25) H(26) 3.082 ? . 2_746 H(25) H(36) 2.731 ? . 2_736 H(25) H(38) 3.423 ? . 2_736 H(26) Cl(1) 3.313 ? . 2_746 H(26) C(30) 3.401 ? . 1_545 H(26) H(18) 3.553 ? . 2_646 H(26) H(25) 3.082 ? . 2_756 H(26) H(36) 2.614 ? . 1_545 H(26) H(37) 3.359 ? . 1_545 H(26) H(38) 3.351 ? . 2_736 H(27) Cl(2) 3.237 ? . . H(27) O(7) 2.911 ? . 2_645 H(27) O(11) 2.592 ? . . H(27) O(13) 2.978 ? . . H(27) O(15) 3.465 ? . . H(27) C(23) 3.399 ? . 2_645 H(27) C(24) 3.512 ? . 2_645 H(27) C(26) 3.439 ? . 2_645 H(27) H(29) 2.791 ? . 2_645 H(27) H(31) 2.670 ? . 2_645 H(27) H(32) 3.416 ? . 2_645 H(28) O(7) 2.999 ? . 2_645 H(28) O(11) 3.071 ? . 2_655 H(28) O(14) 3.171 ? . 2_655 H(28) C(28) 3.090 ? . 2_745 H(28) H(1) 3.548 ? . 2_655 H(28) H(13) 3.424 ? . 2_655 H(28) H(29) 3.196 ? . 2_645 H(28) H(33) 3.098 ? . 2_745 H(28) H(34) 2.694 ? . 2_745 H(28) H(35) 2.965 ? . 2_745 H(29) Cl(2) 3.580 ? . 2_655 H(29) O(11) 2.838 ? . 2_655 H(29) O(14) 3.087 ? . 2_655 H(29) C(24) 3.392 ? . 2_655 H(29) H(1) 3.547 ? . 2_655 H(29) H(9) 2.761 ? . 2_655 H(29) H(27) 2.791 ? . 2_655 H(29) H(28) 3.196 ? . 2_655 H(29) H(31) 2.928 ? . 2_645 H(30) O(3) 3.172 ? . 2_755 H(30) O(8) 2.482 ? . 2_755 H(30) C(1) 3.420 ? . 1_565 H(30) C(3) 3.569 ? . 2_755 H(30) C(8) 3.549 ? . 1_565 H(30) C(25) 3.499 ? . 2_755 H(30) H(2) 2.554 ? . 1_565 H(30) H(4) 2.728 ? . 2_755 H(30) H(9) 3.391 ? . 1_565 H(30) H(11) 2.768 ? . 1_565 H(30) H(34) 3.350 ? . 2_755 H(31) O(11) 3.052 ? . 2_655 H(31) N(1) 3.424 ? . 1_565 H(31) C(7) 3.354 ? . 1_565 H(31) C(8) 3.279 ? . 1_565 H(31) C(24) 3.237 ? . 2_655 H(31) H(1) 2.900 ? . 1_565 H(31) H(2) 3.231 ? . 1_565 H(31) H(9) 2.791 ? . 1_565 H(31) H(11) 2.776 ? . 1_565 H(31) H(27) 2.670 ? . 2_655 H(31) H(29) 2.928 ? . 2_655 H(31) H(34) 3.502 ? . 2_755 H(32) Cl(2) 3.389 ? . 2_655 H(32) O(3) 2.653 ? . 2_755 H(32) O(11) 2.675 ? . 2_655 H(32) O(15) 2.592 ? . 2_655 H(32) C(4) 3.470 ? . 2_755 H(32) C(5) 3.543 ? . 2_755 H(32) C(28) 3.586 ? . 2_755 H(32) H(4) 3.020 ? . 2_755 H(32) H(6) 2.810 ? . 2_755 H(32) H(27) 3.416 ? . 2_655 H(32) H(34) 2.827 ? . 2_755 H(33) O(1) 3.194 ? . 2_755 H(33) O(8) 2.790 ? . 2_755 H(33) O(11) 3.094 ? . 1_665 H(33) C(25) 3.402 ? . 2_755 H(33) H(4) 3.000 ? . 2_755 H(33) H(28) 3.098 ? . 2_755 H(34) O(1) 3.408 ? . 2_755 H(34) O(15) 2.832 ? . 1_655 H(34) C(26) 3.400 ? . 2_745 H(34) H(13) 3.360 ? . 1_665 H(34) H(15) 3.461 ? . 1_665 H(34) H(16) 3.500 ? . 1_665 H(34) H(28) 2.694 ? . 2_755 H(34) H(30) 3.350 ? . 2_745 H(34) H(31) 3.502 ? . 2_745 H(34) H(32) 2.827 ? . 2_745 H(35) Cl(2) 3.221 ? . 1_665 H(35) O(11) 2.924 ? . 1_665 H(35) O(12) 2.996 ? . 1_665 H(35) O(14) 2.744 ? . 1_665 H(35) C(11) 2.966 ? . 1_665 H(35) H(13) 3.151 ? . 1_665 H(35) H(15) 2.689 ? . 1_665 H(35) H(16) 2.349 ? . 1_665 H(35) H(17) 3.531 ? . 1_665 H(35) H(28) 2.965 ? . 2_755 H(36) Cl(1) 3.583 ? . 1_565 H(36) Cl(1) 2.934 ? . 2_756 H(36) C(21) 3.154 ? . 2_766 H(36) C(22) 3.233 ? . 1_565 H(36) H(20) 3.592 ? . 2_756 H(36) H(25) 2.731 ? . 2_766 H(36) H(26) 2.614 ? . 1_565 H(37) O(6) 3.181 ? . 1_565 H(37) H(12) 3.149 ? . 1_565 H(37) H(26) 3.359 ? . 1_565 H(38) C(13) 3.077 ? . 1_665 H(38) C(14) 3.304 ? . 1_665 H(38) C(21) 3.512 ? . 2_766 H(38) C(22) 3.482 ? . 2_766 H(38) H(17) 2.841 ? . 1_665 H(38) H(18) 3.250 ? . 1_665 H(38) H(25) 3.423 ? . 2_766 H(38) H(26) 3.351 ? . 2_766 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================