data_s _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C87 H78 Cl2 Cu N7 P2 S2 Zn' _chemical_formula_weight 1547.43 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 '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' 'S' 'S' 0.1246 0.1234 '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' _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P-1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.283(3) _cell_length_b 17.340(4) _cell_length_c 22.330(5) _cell_angle_alpha 89.34(3) _cell_angle_beta 89.58(3) _cell_angle_gamma 73.30(3) _cell_volume 4926.0(17) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.043 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1608 _exptl_absorpt_coefficient_mu 0.628 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20603 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_sigmaI/netI 0.5650 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 21.13 _reflns_number_total 10326 _reflns_number_gt 2816 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The proposed structural model was refined with contributions from the solvate molecules removed from the diffraction data using the bypass procedure in PLATON (Spek, 1990). The "squeeze" data are reported here. The total potential solvent accessible void Volume is 1487.9 Ang^3and the electron Count / Cell is 264. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0032(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10326 _refine_ls_number_parameters 909 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1562 _refine_ls_R_factor_gt 0.0910 _refine_ls_wR_factor_ref 0.2311 _refine_ls_wR_factor_gt 0.2107 _refine_ls_goodness_of_fit_ref 0.863 _refine_ls_restrained_S_all 0.863 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 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 Zn1 Zn 0.33354(8) 0.68236(6) 0.44289(6) 0.0796(4) Uani 1 1 d . . . Cu1 Cu 0.91793(14) 0.30579(10) 0.06597(8) 0.1338(7) Uani 1 1 d . . . Cl1 Cl 0.8659(3) 0.3603(2) 0.16291(17) 0.1418(13) Uani 1 1 d . . . Cl2 Cl 0.9194(3) 0.41312(19) -0.00154(15) 0.1288(12) Uani 1 1 d . . . S7 S 0.5923(3) 0.5286(2) 0.05228(18) 0.1419(14) Uani 1 1 d . . . S8 S 1.0061(5) 0.0487(2) 0.2085(2) 0.203(2) Uani 1 1 d . . . P1 P 0.7740(3) 0.2818(2) 0.0214(2) 0.1359(14) Uani 1 1 d . . . P2 P 1.0789(3) 0.2226(3) 0.08162(19) 0.1538(17) Uani 1 1 d . . . N1 N 0.4414(5) 0.7159(4) 0.3883(4) 0.073(2) Uani 1 1 d . . . N2 N 0.3596(6) 0.7610(4) 0.5063(3) 0.066(2) Uani 1 1 d . . . N3 N 0.1913(6) 0.6896(5) 0.4853(4) 0.080(2) Uani 1 1 d . . . N4 N 0.2773(7) 0.6410(4) 0.3675(4) 0.079(2) Uani 1 1 d . . . N5 N 0.4355(5) 0.5678(4) 0.4790(4) 0.0620(19) Uani 1 1 d . . . N7 N 0.7730(12) 0.6944(9) 0.1633(8) 0.168(5) Uani 1 1 d . . . N8 N 0.9817(18) 0.5269(14) 0.1399(6) 0.304(14) Uani 1 1 d . . . C1 C 0.4645(8) 0.6922(7) 0.3253(6) 0.096(3) Uani 1 1 d . . . C2 C 0.5536(8) 0.7239(6) 0.3108(7) 0.101(4) Uani 1 1 d . . . H2 H 0.5902 0.7158 0.2736 0.122 Uiso 1 1 calc R . . C3 C 0.5754(9) 0.7631(6) 0.3535(6) 0.090(3) Uani 1 1 d . . . H3 H 0.6275 0.7910 0.3533 0.108 Uiso 1 1 calc R . . C4 C 0.5071(8) 0.7580(6) 0.4027(5) 0.076(3) Uani 1 1 d . . . C5 C 0.5101(7) 0.7950(6) 0.4581(6) 0.087(3) Uani 1 1 d . . . C6 C 0.4422(10) 0.7902(6) 0.5073(5) 0.086(3) Uani 1 1 d . . . C7 C 0.4412(8) 0.8316(6) 0.5583(7) 0.092(4) Uani 1 1 d . . . H7 H 0.4908 0.8593 0.5684 0.110 Uiso 1 1 calc R . . C8 C 0.3593(11) 0.8277(6) 0.5927(6) 0.103(4) Uani 1 1 d . . . H8 H 0.3418 0.8502 0.6314 0.124 Uiso 1 1 calc R . . C9 C 0.3030(8) 0.7824(6) 0.5592(5) 0.078(3) Uani 1 1 d . . . C10 C 0.2084(8) 0.7661(6) 0.5740(6) 0.096(4) Uani 1 1 d . . . C11 C 0.1581(9) 0.7254(6) 0.5410(7) 0.096(4) Uani 1 1 d . . . C12 C 0.0528(9) 0.7225(7) 0.5540(7) 0.112(4) Uani 1 1 d . . . H12 H 0.0096 0.7455 0.5870 0.134 Uiso 1 1 calc R . . C13 C 0.0301(9) 0.6813(7) 0.5104(6) 0.113(4) Uani 1 1 d . . . H13 H -0.0337 0.6671 0.5082 0.136 Uiso 1 1 calc R . . C14 C 0.1147(7) 0.6589(6) 0.4643(6) 0.079(3) Uani 1 1 d . . . C15 C 0.1063(8) 0.6256(6) 0.4091(6) 0.092(3) Uani 1 1 d . . . C16 C 0.1893(10) 0.6187(6) 0.3615(8) 0.102(4) Uani 1 1 d . . . C17 C 0.1844(10) 0.5823(7) 0.3081(8) 0.124(5) Uani 1 1 d . . . H17 H 0.1326 0.5578 0.2959 0.148 Uiso 1 1 calc R . . C18 C 0.2640(10) 0.5881(7) 0.2779(6) 0.102(4) Uani 1 1 d . . . H18 H 0.2803 0.5703 0.2379 0.123 Uiso 1 1 calc R . . C19 C 0.3256(8) 0.6264(5) 0.3146(5) 0.071(3) Uani 1 1 d . . . C20 C 0.4146(9) 0.6466(6) 0.2947(5) 0.086(3) Uani 1 1 d . . . C21 C 0.5898(9) 0.8368(6) 0.4645(5) 0.086(3) Uani 1 1 d . . . C22 C 0.5732(9) 0.9122(6) 0.4431(5) 0.091(3) Uani 1 1 d . . . C23 C 0.6551(11) 0.9472(7) 0.4528(6) 0.112(4) Uani 1 1 d . . . H23 H 0.6444 1.0001 0.4373 0.134 Uiso 1 1 calc R . . C24 C 0.7467(11) 0.9149(8) 0.4815(6) 0.114(4) Uani 1 1 d . . . C25 C 0.7620(8) 0.8403(7) 0.5016(5) 0.090(3) Uani 1 1 d . . . H25 H 0.8264 0.8123 0.5203 0.108 Uiso 1 1 calc R . . C26 C 0.6827(9) 0.8035(7) 0.4951(6) 0.108(4) Uani 1 1 d . . . C27 C 0.4775(8) 0.9617(6) 0.4141(5) 0.108(4) Uani 1 1 d . . . H27A H 0.4904 1.0104 0.3972 0.163 Uiso 1 1 calc R . . H27B H 0.4206 0.9769 0.4437 0.163 Uiso 1 1 calc R . . H27C H 0.4575 0.9310 0.3821 0.163 Uiso 1 1 calc R . . C28 C 0.8464(9) 0.9499(7) 0.4821(6) 0.127(4) Uani 1 1 d . . . H28A H 0.8874 0.9343 0.4452 0.190 Uiso 1 1 calc R . . H28B H 0.8905 0.9279 0.5168 0.190 Uiso 1 1 calc R . . H28C H 0.8221 1.0087 0.4846 0.190 Uiso 1 1 calc R . . C29 C 0.7037(8) 0.7125(6) 0.5227(5) 0.109(4) Uani 1 1 d . . . H29A H 0.7555 0.7040 0.5549 0.163 Uiso 1 1 calc R . . H29B H 0.7303 0.6731 0.4910 0.163 Uiso 1 1 calc R . . H29C H 0.6377 0.7059 0.5387 0.163 Uiso 1 1 calc R . . C30 C 0.1576(8) 0.8048(6) 0.6284(6) 0.091(3) Uani 1 1 d . . . C31 C 0.1094(10) 0.8914(6) 0.6275(6) 0.119(4) Uani 1 1 d . . . H31 H 0.1125 0.9220 0.5923 0.142 Uiso 1 1 calc R . . C32 C 0.0549(10) 0.9318(7) 0.6824(9) 0.163(7) Uani 1 1 d . . . H32 H 0.0199 0.9879 0.6820 0.196 Uiso 1 1 calc R . . C33 C 0.0563(12) 0.8876(8) 0.7323(6) 0.141(6) Uani 1 1 d . . . C34 C 0.1007(10) 0.8029(7) 0.7318(7) 0.131(5) Uani 1 1 d . . . H34 H 0.0944 0.7715 0.7660 0.157 Uiso 1 1 calc R . . C35 C 0.1546(8) 0.7650(7) 0.6799(5) 0.094(3) Uani 1 1 d . . . H35 H 0.1900 0.7090 0.6818 0.113 Uiso 1 1 calc R . . C36 C 0.0172(8) 0.5988(7) 0.3956(5) 0.105(4) Uani 1 1 d . . . C37 C -0.0777(8) 0.6524(7) 0.3723(6) 0.104(4) Uani 1 1 d . . . C38 C -0.1645(9) 0.6218(7) 0.3613(5) 0.112(4) Uani 1 1 d . . . H38 H -0.2304 0.6586 0.3511 0.135 Uiso 1 1 calc R . . C39 C -0.1564(8) 0.5409(8) 0.3649(5) 0.095(3) Uani 1 1 d . . . C40 C -0.0600(9) 0.4889(7) 0.3936(6) 0.128(5) Uani 1 1 d . . . H40 H -0.0572 0.4351 0.4041 0.153 Uiso 1 1 calc R . . C41 C 0.0224(10) 0.5149(7) 0.4051(7) 0.141(6) Uani 1 1 d . . . C42 C 0.1249(10) 0.4611(7) 0.4257(10) 0.234(11) Uani 1 1 d . . . H42A H 0.1492 0.4162 0.3979 0.351 Uiso 1 1 calc R . . H42B H 0.1165 0.4402 0.4658 0.351 Uiso 1 1 calc R . . H42C H 0.1766 0.4915 0.4271 0.351 Uiso 1 1 calc R . . C43 C -0.0907(8) 0.7365(7) 0.3683(5) 0.115(4) Uani 1 1 d . . . H43A H -0.0822 0.7571 0.4080 0.172 Uiso 1 1 calc R . . H43B H -0.1612 0.7638 0.3531 0.172 Uiso 1 1 calc R . . H43C H -0.0379 0.7465 0.3408 0.172 Uiso 1 1 calc R . . C44 C -0.2421(9) 0.5103(8) 0.3566(7) 0.155(6) Uani 1 1 d . . . H44A H -0.2489 0.5002 0.3140 0.232 Uiso 1 1 calc R . . H44B H -0.3065 0.5495 0.3708 0.232 Uiso 1 1 calc R . . H44C H -0.2308 0.4598 0.3793 0.232 Uiso 1 1 calc R . . C45 C 0.4600(8) 0.6189(6) 0.2374(6) 0.087(3) Uani 1 1 d . . . C46 C 0.4429(10) 0.6684(8) 0.1940(7) 0.125(4) Uani 1 1 d . . . H46 H 0.4043 0.7232 0.1993 0.150 Uiso 1 1 calc R . . C47 C 0.4864(12) 0.6371(7) 0.1332(7) 0.153(6) Uani 1 1 d . . . H47 H 0.4708 0.6710 0.0987 0.183 Uiso 1 1 calc R . . C48 C 0.5500(8) 0.5573(7) 0.1286(5) 0.089(3) Uani 1 1 d . . . C49 C 0.5607(13) 0.5124(9) 0.1732(8) 0.159(7) Uani 1 1 d . . . H49 H 0.5935 0.4563 0.1688 0.190 Uiso 1 1 calc R . . C50 C 0.5248(10) 0.5431(7) 0.2308(6) 0.105(4) Uani 1 1 d . . . H50 H 0.5465 0.5100 0.2652 0.126 Uiso 1 1 calc R . . C51 C 0.6478(10) 0.4161(7) 0.0718(6) 0.136(5) Uani 1 1 d . . . H51A H 0.7114 0.4064 0.0969 0.163 Uiso 1 1 calc R . . H51B H 0.5949 0.3961 0.0935 0.163 Uiso 1 1 calc R . . C52 C 0.6747(10) 0.3746(8) 0.0103(7) 0.163(6) Uani 1 1 d . . . H52A H 0.7002 0.4096 -0.0177 0.195 Uiso 1 1 calc R . . H52B H 0.6113 0.3647 -0.0071 0.195 Uiso 1 1 calc R . . C53 C 0.3795(12) 0.5198(10) 0.5025(13) 0.175(11) Uani 0.75 1 d P . . C54 C 0.4512(19) 0.5029(8) 0.4309(10) 0.157(9) Uani 0.75 1 d P . . C55 C 0.5391(11) 0.5602(12) 0.4628(15) 0.226(17) Uani 0.75 1 d P . . C56 C 0.471(2) 0.5781(10) 0.5361(10) 0.191(11) Uani 0.75 1 d P . . C57 C 0.6909(11) 0.2306(7) 0.0566(9) 0.200(9) Uani 1 1 d G . . C58 C 0.7143(8) 0.2193(8) 0.1172(9) 0.197(9) Uani 1 1 d G . . H58 H 0.7677 0.2389 0.1339 0.236 Uiso 1 1 calc R . . C59 C 0.6597(12) 0.1793(9) 0.1534(6) 0.267(14) Uani 1 1 d G . . H59 H 0.6757 0.1715 0.1949 0.321 Uiso 1 1 calc R . . C60 C 0.5815(12) 0.1506(6) 0.1291(8) 0.207(10) Uani 1 1 d G . . H60 H 0.5442 0.1232 0.1538 0.248 Uiso 1 1 calc R . . C61 C 0.5581(10) 0.1619(7) 0.0684(8) 0.277(16) Uani 1 1 d G . . H61 H 0.5047 0.1423 0.0518 0.332 Uiso 1 1 calc R . . C62 C 0.6128(13) 0.2019(8) 0.0322(5) 0.208(10) Uani 1 1 d G . . H62 H 0.5967 0.2097 -0.0092 0.250 Uiso 1 1 calc R . . C63 C 0.8036(11) 0.2314(9) -0.0520(8) 0.137(5) Uani 1 1 d . . . C64 C 0.8140(13) 0.1450(9) -0.0547(8) 0.154(6) Uani 1 1 d . . . H64 H 0.7943 0.1205 -0.0200 0.184 Uiso 1 1 calc R . . C65 C 0.8469(15) 0.1003(14) -0.0993(11) 0.225(11) Uani 1 1 d . . . H65 H 0.8653 0.0432 -0.0995 0.270 Uiso 1 1 calc R . . C66 C 0.8518(13) 0.1547(12) -0.1530(8) 0.173(7) Uani 1 1 d . . . H66 H 0.8729 0.1272 -0.1896 0.207 Uiso 1 1 calc R . . C67 C 0.8305(13) 0.2375(12) -0.1568(9) 0.183(7) Uani 1 1 d . . . H67 H 0.8320 0.2636 -0.1943 0.219 Uiso 1 1 calc R . . C68 C 0.8072(11) 0.2810(9) -0.1048(8) 0.143(5) Uani 1 1 d . . . H68 H 0.7946 0.3377 -0.1035 0.171 Uiso 1 1 calc R . . C69 C 1.1322(19) 0.1476(13) 0.0210(11) 0.221(11) Uani 1 1 d . . . C70 C 1.0634(19) 0.1500(15) -0.0239(11) 0.210(10) Uani 1 1 d . . . H70 H 0.9928 0.1831 -0.0265 0.252 Uiso 1 1 calc R . . C71 C 1.1243(18) 0.0869(13) -0.0706(9) 0.255(12) Uani 1 1 d . . . H71 H 1.0932 0.0876 -0.1088 0.306 Uiso 1 1 calc R . . C72 C 1.2216(17) 0.0293(14) -0.0605(8) 0.294(17) Uani 1 1 d . . . H72 H 1.2501 -0.0116 -0.0889 0.353 Uiso 1 1 calc R . . C73 C 1.274(2) 0.0334(11) -0.0091(8) 0.233(11) Uani 1 1 d . . . H73 H 1.3426 -0.0022 -0.0035 0.280 Uiso 1 1 calc R . . C74 C 1.2276(17) 0.0913(12) 0.0379(9) 0.227(10) Uani 1 1 d . . . H74 H 1.2587 0.0910 0.0761 0.273 Uiso 1 1 calc R . . C75 C 1.1859(8) 0.2715(8) 0.0949(5) 0.178(7) Uani 1 1 d G . . C76 C 1.2668(11) 0.2472(7) 0.1363(5) 0.35(2) Uani 1 1 d G . . H76 H 1.2734 0.2003 0.1601 0.417 Uiso 1 1 calc R . . C77 C 1.3380(9) 0.2916(9) 0.1428(6) 0.34(2) Uani 1 1 d G . . H77 H 1.3933 0.2750 0.1711 0.413 Uiso 1 1 calc R . . C78 C 1.3283(10) 0.3602(9) 0.1080(7) 0.297(17) Uani 1 1 d G . . H78 H 1.3770 0.3906 0.1124 0.357 Uiso 1 1 calc R . . C79 C 1.2474(11) 0.3845(8) 0.0666(6) 0.229(10) Uani 1 1 d G . . H79 H 1.2408 0.4314 0.0428 0.275 Uiso 1 1 calc R . . C80 C 1.1762(8) 0.3401(9) 0.0601(4) 0.170(6) Uani 1 1 d G . . H80 H 1.1209 0.3567 0.0318 0.203 Uiso 1 1 calc R . . C81 C 1.0738(13) 0.1606(9) 0.1441(7) 0.165(6) Uani 1 1 d . . . H81A H 1.1432 0.1197 0.1471 0.198 Uiso 1 1 calc R . . H81B H 1.0659 0.1945 0.1802 0.198 Uiso 1 1 calc R . . C82 C 0.9957(16) 0.1189(9) 0.1476(7) 0.193(10) Uani 1 1 d . . . H82A H 0.9975 0.0895 0.1097 0.231 Uiso 1 1 calc R . . H82B H 0.9260 0.1594 0.1502 0.231 Uiso 1 1 calc R . . C83 C 0.9862(16) 0.6293(10) 0.1545(7) 0.213(9) Uani 1 1 d . . . H83A H 1.0403 0.6244 0.1858 0.256 Uiso 1 1 calc R . . H83B H 1.0142 0.6478 0.1176 0.256 Uiso 1 1 calc R . . C84 C 0.8863(15) 0.7026(10) 0.1748(9) 0.223(10) Uani 1 1 d . . . H84A H 0.8928 0.7108 0.2182 0.267 Uiso 1 1 calc R . . H84B H 0.8915 0.7520 0.1540 0.267 Uiso 1 1 calc R . . C85 C 0.8704(19) 0.5735(8) 0.1078(12) 0.290(18) Uani 1 1 d . . . H85A H 0.8916 0.5642 0.0653 0.348 Uiso 1 1 calc R . . H85B H 0.8307 0.5342 0.1163 0.348 Uiso 1 1 calc R . . C86 C 0.7725(17) 0.6551(13) 0.1003(8) 0.217(9) Uani 1 1 d . . . H86A H 0.7854 0.6901 0.0675 0.260 Uiso 1 1 calc R . . H86B H 0.7055 0.6425 0.0929 0.260 Uiso 1 1 calc R . . C87 C 0.8801(10) 0.5612(10) 0.2032(7) 0.168(6) Uani 1 1 d . . . H87A H 0.8598 0.5127 0.2156 0.201 Uiso 1 1 calc R . . H87B H 0.9192 0.5745 0.2373 0.201 Uiso 1 1 calc R . . C88 C 0.7814(14) 0.6268(12) 0.1996(8) 0.165(6) Uani 1 1 d . . . H88A H 0.7262 0.6026 0.1866 0.197 Uiso 1 1 calc R . . H88B H 0.7631 0.6464 0.2408 0.197 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 Zn1 0.0533(7) 0.0624(7) 0.1125(10) 0.0023(6) 0.0111(6) -0.0003(5) Cu1 0.1190(13) 0.1118(12) 0.1366(15) 0.0016(10) 0.0267(11) 0.0201(9) Cl1 0.120(3) 0.135(3) 0.133(3) 0.024(2) 0.043(2) 0.021(2) Cl2 0.118(3) 0.119(2) 0.120(3) 0.000(2) 0.030(2) 0.0126(19) S7 0.152(3) 0.119(3) 0.120(3) -0.044(2) 0.018(2) 0.017(2) S8 0.272(6) 0.109(3) 0.148(4) 0.020(3) 0.086(4) 0.072(3) P1 0.126(3) 0.105(2) 0.155(4) -0.034(2) 0.028(3) 0.002(2) P2 0.121(3) 0.160(4) 0.133(4) 0.029(3) 0.039(3) 0.033(3) N1 0.043(4) 0.045(4) 0.121(8) 0.012(5) 0.001(5) 0.005(4) N2 0.062(5) 0.036(4) 0.091(6) -0.012(4) 0.001(5) -0.001(4) N3 0.047(5) 0.057(5) 0.114(7) -0.008(5) 0.012(5) 0.017(4) N4 0.056(5) 0.060(5) 0.112(8) 0.004(5) 0.007(5) -0.002(4) N5 0.044(4) 0.048(4) 0.086(6) -0.011(4) 0.004(4) 0.000(3) N7 0.190(14) 0.142(11) 0.174(15) -0.024(10) -0.044(11) -0.051(11) N8 0.49(3) 0.51(3) 0.094(10) 0.114(14) -0.128(16) -0.43(3) C1 0.060(7) 0.090(8) 0.112(10) -0.001(7) -0.018(7) 0.022(6) C2 0.060(7) 0.064(7) 0.182(14) 0.003(8) 0.022(8) -0.022(6) C3 0.075(8) 0.070(8) 0.118(10) 0.001(7) 0.004(7) -0.009(6) C4 0.071(7) 0.067(6) 0.075(8) -0.007(6) 0.012(6) 0.007(6) C5 0.045(6) 0.062(6) 0.134(11) 0.020(7) 0.034(7) 0.013(5) C6 0.116(10) 0.048(6) 0.084(8) -0.014(6) -0.019(7) -0.007(6) C7 0.066(7) 0.051(6) 0.153(12) 0.010(7) 0.031(7) -0.008(5) C8 0.145(11) 0.051(6) 0.104(9) -0.012(6) -0.001(9) -0.011(7) C9 0.081(7) 0.063(6) 0.076(7) -0.012(5) 0.018(6) 0.002(6) C10 0.056(7) 0.067(7) 0.152(12) 0.036(7) 0.030(7) 0.000(6) C11 0.064(8) 0.051(6) 0.166(13) 0.041(7) -0.025(8) -0.005(6) C12 0.057(8) 0.098(9) 0.185(15) -0.010(9) 0.000(8) -0.030(6) C13 0.057(7) 0.102(9) 0.162(14) 0.023(9) 0.056(8) 0.005(7) C14 0.026(5) 0.081(7) 0.126(10) 0.030(7) -0.004(6) -0.008(5) C15 0.066(8) 0.069(7) 0.127(11) 0.033(7) -0.023(8) 0.003(6) C16 0.078(9) 0.047(7) 0.171(15) 0.022(8) 0.019(9) -0.005(6) C17 0.069(9) 0.088(9) 0.199(17) -0.025(10) 0.010(10) 0.002(7) C18 0.087(9) 0.112(9) 0.093(9) 0.006(7) 0.013(8) -0.004(7) C19 0.061(7) 0.065(6) 0.084(8) -0.002(5) -0.014(7) -0.013(5) C20 0.073(8) 0.087(7) 0.095(9) -0.028(6) -0.005(7) -0.017(6) C21 0.079(8) 0.052(6) 0.115(9) 0.007(6) 0.005(6) 0.000(6) C22 0.095(8) 0.068(8) 0.111(9) -0.015(6) 0.060(7) -0.026(7) C23 0.103(10) 0.075(8) 0.141(12) -0.010(7) 0.003(9) -0.001(8) C24 0.095(10) 0.099(9) 0.161(13) 0.003(9) 0.017(9) -0.050(8) C25 0.064(7) 0.095(8) 0.105(9) 0.010(7) -0.014(6) -0.012(6) C26 0.080(9) 0.091(8) 0.149(12) -0.038(8) -0.002(8) -0.017(7) C27 0.081(8) 0.063(6) 0.149(11) 0.009(7) -0.013(7) 0.030(6) C28 0.123(10) 0.114(9) 0.132(11) -0.015(8) -0.011(9) -0.015(8) C29 0.081(8) 0.100(8) 0.145(11) 0.017(7) -0.032(7) -0.027(7) C30 0.074(7) 0.077(8) 0.111(10) 0.008(7) 0.034(7) -0.004(6) C31 0.131(11) 0.053(7) 0.150(12) -0.006(7) 0.030(9) 0.007(7) C32 0.120(12) 0.073(9) 0.27(2) -0.003(11) 0.104(12) 0.021(8) C33 0.201(16) 0.099(10) 0.096(10) -0.002(8) 0.092(10) -0.003(10) C34 0.104(10) 0.082(9) 0.176(15) 0.030(9) 0.023(10) 0.019(7) C35 0.073(7) 0.095(8) 0.100(9) 0.005(8) 0.017(7) 0.000(6) C36 0.042(7) 0.131(10) 0.139(11) 0.034(8) -0.018(6) -0.019(7) C37 0.056(7) 0.094(9) 0.157(12) 0.015(8) 0.002(7) -0.017(7) C38 0.085(9) 0.093(9) 0.148(12) 0.030(8) -0.014(8) -0.009(7) C39 0.041(6) 0.146(11) 0.097(8) 0.001(7) -0.003(6) -0.024(7) C40 0.087(9) 0.104(9) 0.213(15) 0.019(9) -0.008(9) -0.061(8) C41 0.090(10) 0.069(8) 0.265(18) 0.029(10) -0.029(10) -0.027(7) C42 0.098(11) 0.087(9) 0.51(3) 0.126(15) -0.099(16) -0.010(8) C43 0.083(8) 0.139(11) 0.114(10) -0.031(8) 0.011(7) -0.017(8) C44 0.052(8) 0.170(13) 0.230(18) 0.018(12) 0.019(9) -0.013(8) C45 0.085(8) 0.040(6) 0.120(10) 0.014(7) -0.004(7) 0.008(6) C46 0.102(10) 0.100(10) 0.153(14) -0.039(10) 0.025(9) 0.004(8) C47 0.206(16) 0.071(8) 0.136(13) 0.000(8) 0.019(11) 0.031(9) C48 0.070(7) 0.096(8) 0.096(9) -0.036(7) 0.001(6) -0.015(6) C49 0.185(16) 0.119(12) 0.155(15) 0.068(13) -0.002(13) -0.020(11) C50 0.112(9) 0.091(9) 0.094(10) -0.008(7) 0.033(7) -0.003(7) C51 0.110(10) 0.114(10) 0.163(14) -0.038(9) 0.029(9) 0.003(8) C52 0.095(10) 0.160(13) 0.188(15) -0.082(11) -0.038(10) 0.039(9) C53 0.063(11) 0.084(11) 0.37(3) 0.095(17) 0.056(15) -0.004(9) C54 0.21(2) 0.041(9) 0.18(2) 0.015(11) -0.088(18) 0.024(11) C55 0.026(9) 0.148(16) 0.47(5) 0.21(2) 0.022(15) 0.013(9) C56 0.26(3) 0.065(11) 0.17(2) 0.038(13) -0.07(2) 0.091(14) C57 0.173(19) 0.176(17) 0.20(2) -0.079(17) 0.074(17) 0.035(15) C58 0.150(16) 0.23(2) 0.21(2) -0.044(18) 0.125(16) -0.056(14) C59 0.33(4) 0.148(18) 0.27(3) -0.133(19) 0.13(3) 0.018(19) C60 0.25(2) 0.158(17) 0.19(2) -0.070(16) 0.131(19) -0.030(16) C61 0.34(3) 0.135(14) 0.38(4) -0.15(2) 0.27(3) -0.103(18) C62 0.22(2) 0.193(18) 0.22(2) -0.065(16) 0.147(18) -0.074(17) C63 0.115(11) 0.118(12) 0.156(14) -0.044(10) 0.002(10) 0.003(9) C64 0.157(14) 0.108(12) 0.172(17) -0.057(10) -0.002(12) 0.002(10) C65 0.197(19) 0.26(2) 0.23(2) -0.11(2) 0.165(19) -0.088(19) C66 0.170(15) 0.170(16) 0.157(17) -0.102(14) 0.075(13) -0.013(13) C67 0.164(15) 0.132(15) 0.21(2) -0.040(14) 0.063(14) 0.020(12) C68 0.117(11) 0.111(11) 0.158(15) -0.011(12) 0.059(10) 0.032(8) C69 0.18(2) 0.166(17) 0.23(3) 0.028(18) 0.117(17) 0.083(16) C70 0.20(2) 0.22(2) 0.19(2) 0.023(19) 0.024(18) -0.02(2) C71 0.27(3) 0.23(2) 0.150(18) -0.027(16) 0.039(17) 0.107(19) C72 0.25(2) 0.32(3) 0.127(15) 0.055(17) 0.094(15) 0.22(2) C73 0.42(4) 0.155(16) 0.089(12) 0.026(12) -0.007(18) -0.03(2) C74 0.26(2) 0.182(17) 0.155(17) -0.070(14) 0.030(15) 0.080(16) C75 0.150(16) 0.207(17) 0.111(12) 0.036(11) 0.062(11) 0.049(13) C76 0.33(3) 0.37(3) 0.150(19) 0.05(2) -0.08(2) 0.20(3) C77 0.140(19) 0.37(4) 0.45(5) -0.23(3) -0.14(3) 0.06(2) C78 0.116(17) 0.51(5) 0.22(2) 0.18(3) -0.046(16) -0.02(2) C79 0.119(15) 0.29(2) 0.28(3) 0.092(19) -0.073(16) -0.052(15) C80 0.106(12) 0.24(2) 0.142(14) 0.033(14) 0.056(10) -0.024(13) C81 0.171(16) 0.142(14) 0.115(12) 0.028(10) 0.026(11) 0.059(11) C82 0.25(2) 0.124(12) 0.146(14) 0.078(11) 0.092(15) 0.026(13) C83 0.31(3) 0.197(17) 0.127(14) -0.067(12) 0.143(15) -0.074(18) C84 0.21(2) 0.172(15) 0.33(3) -0.132(16) 0.143(18) -0.114(15) C85 0.33(3) 0.055(8) 0.44(4) -0.028(15) 0.31(3) 0.002(13) C86 0.28(3) 0.27(2) 0.135(16) -0.032(16) 0.096(16) -0.13(2) C87 0.077(9) 0.238(18) 0.136(14) -0.007(12) 0.026(9) 0.038(10) C88 0.144(15) 0.185(18) 0.146(15) -0.020(13) -0.003(12) -0.018(14) _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 N4 2.064(9) . ? Zn1 N2 2.075(7) . ? Zn1 N1 2.077(8) . ? Zn1 N3 2.080(8) . ? Zn1 N5 2.205(7) . ? Cu1 P2 2.237(4) . ? Cu1 P1 2.304(5) . ? Cu1 Cl2 2.386(4) . ? Cu1 Cl1 2.389(4) . ? S7 C48 1.819(11) . ? S7 C51 1.923(12) . ? S8 C33 1.773(12) 2_666 ? S8 C82 1.794(12) . ? P1 C57 1.777(11) . ? P1 C52 1.781(13) . ? P1 C63 1.853(15) . ? P2 C81 1.765(15) . ? P2 C69 1.88(2) . ? P2 C75 1.878(12) . ? N1 C4 1.331(11) . ? N1 C1 1.473(13) . ? N2 C6 1.334(12) . ? N2 C9 1.391(11) . ? N3 C14 1.365(12) . ? N3 C11 1.407(15) . ? N4 C19 1.333(12) . ? N4 C16 1.341(13) . ? N5 C53 1.364(15) . ? N5 C55 1.390(16) . ? N5 C56 1.39(2) . ? N5 C54 1.535(19) . ? N7 C88 1.395(18) . ? N7 C86 1.571(19) . ? N7 C84 1.576(19) . ? N8 C85 1.63(3) . ? N8 C83 1.83(2) . ? N8 C87 1.93(3) . ? C1 C20 1.361(13) . ? C1 C2 1.475(14) . ? C2 C3 1.261(13) . ? C2 H2 0.9500 . ? C3 C4 1.438(14) . ? C3 H3 0.9500 . ? C4 C5 1.407(14) . ? C5 C6 1.432(15) . ? C5 C21 1.453(13) . ? C6 C7 1.352(14) . ? C7 C8 1.344(14) . ? C7 H7 0.9500 . ? C8 C9 1.447(13) . ? C8 H8 0.9500 . ? C9 C10 1.402(13) . ? C10 C11 1.332(14) . ? C10 C30 1.458(15) . ? C11 C12 1.441(15) . ? C12 C13 1.300(15) . ? C12 H12 0.9500 . ? C13 C14 1.489(15) . ? C13 H13 0.9500 . ? C14 C15 1.386(15) . ? C15 C36 1.425(13) . ? C15 C16 1.506(17) . ? C16 C17 1.365(17) . ? C17 C18 1.277(15) . ? C17 H17 0.9500 . ? C18 C19 1.455(14) . ? C18 H18 0.9500 . ? C19 C20 1.395(14) . ? C20 C45 1.437(15) . ? C21 C22 1.345(12) . ? C21 C26 1.385(14) . ? C22 C23 1.408(14) . ? C22 C27 1.464(14) . ? C23 C24 1.346(15) . ? C23 H23 0.9500 . ? C24 C25 1.326(13) . ? C24 C28 1.607(14) . ? C25 C26 1.389(13) . ? C25 H25 0.9500 . ? C26 C29 1.636(14) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C35 1.341(13) . ? C30 C31 1.453(13) . ? C31 C32 1.495(18) . ? C31 H31 0.9500 . ? C32 C33 1.342(17) . ? C32 H32 0.9500 . ? C33 C34 1.418(15) . ? C33 S8 1.773(12) 2_666 ? C34 C35 1.421(16) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C37 1.431(13) . ? C36 C41 1.450(14) . ? C37 C43 1.419(14) . ? C37 C38 1.425(14) . ? C38 C39 1.378(13) . ? C38 H38 0.9500 . ? C39 C44 1.401(14) . ? C39 C40 1.482(14) . ? C40 C41 1.326(13) . ? C40 H40 0.9500 . ? C41 C42 1.486(15) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.265(15) . ? C45 C50 1.358(14) . ? C46 C47 1.516(17) . ? C46 H46 0.9500 . ? C47 C48 1.403(15) . ? C47 H47 0.9500 . ? C48 C49 1.242(14) . ? C49 C50 1.423(18) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.548(17) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C55 1.68(2) 2_666 ? C53 C54 1.84(3) . ? C53 C56 1.95(3) . ? C54 C56 1.655(19) 2_666 ? C54 C55 1.88(3) . ? C55 C53 1.68(2) 2_666 ? C55 C56 1.85(3) . ? C56 C54 1.655(19) 2_666 ? C57 C58 1.3900 . ? C57 C62 1.3900 . ? C58 C59 1.3900 . ? C58 H58 0.9500 . ? C59 C60 1.3900 . ? C59 H59 0.9500 . ? C60 C61 1.3900 . ? C60 H60 0.9500 . ? C61 C62 1.3900 . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C68 1.460(19) . ? C63 C64 1.467(18) . ? C64 C65 1.265(19) . ? C64 H64 0.9500 . ? C65 C66 1.53(3) . ? C65 H65 0.9500 . ? C66 C67 1.38(2) . ? C66 H66 0.9500 . ? C67 C68 1.38(2) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C70 1.35(3) . ? C69 C74 1.41(2) . ? C70 C71 1.56(3) . ? C70 H70 0.9500 . ? C71 C72 1.41(2) . ? C71 H71 0.9500 . ? C72 C73 1.36(3) . ? C72 H72 0.9500 . ? C73 C74 1.47(2) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C76 1.3900 . ? C75 C80 1.3900 . ? C76 C77 1.3900 . ? C76 H76 0.9500 . ? C77 C78 1.3900 . ? C77 H77 0.9500 . ? C78 C79 1.3900 . ? C78 H78 0.9500 . ? C79 C80 1.3900 . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C82 1.43(2) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.62(2) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 C86 1.63(3) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 C88 1.470(18) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? 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 N4 Zn1 N2 160.4(3) . . ? N4 Zn1 N1 88.2(4) . . ? N2 Zn1 N1 87.6(3) . . ? N4 Zn1 N3 88.7(4) . . ? N2 Zn1 N3 88.3(3) . . ? N1 Zn1 N3 158.6(3) . . ? N4 Zn1 N5 100.0(3) . . ? N2 Zn1 N5 99.6(3) . . ? N1 Zn1 N5 99.5(3) . . ? N3 Zn1 N5 101.8(3) . . ? P2 Cu1 P1 129.88(19) . . ? P2 Cu1 Cl2 112.28(16) . . ? P1 Cu1 Cl2 93.46(16) . . ? P2 Cu1 Cl1 103.17(16) . . ? P1 Cu1 Cl1 108.09(16) . . ? Cl2 Cu1 Cl1 108.87(13) . . ? C48 S7 C51 94.1(6) . . ? C33 S8 C82 102.0(8) 2_666 . ? C57 P1 C52 96.0(8) . . ? C57 P1 C63 103.1(8) . . ? C52 P1 C63 108.0(7) . . ? C57 P1 Cu1 124.6(8) . . ? C52 P1 Cu1 109.5(5) . . ? C63 P1 Cu1 113.7(5) . . ? C81 P2 C69 102.7(9) . . ? C81 P2 C75 108.0(8) . . ? C69 P2 C75 104.6(9) . . ? C81 P2 Cu1 108.5(6) . . ? C69 P2 Cu1 115.7(9) . . ? C75 P2 Cu1 116.3(5) . . ? C4 N1 C1 106.2(8) . . ? C4 N1 Zn1 128.3(8) . . ? C1 N1 Zn1 125.4(7) . . ? C6 N2 C9 108.4(8) . . ? C6 N2 Zn1 125.4(7) . . ? C9 N2 Zn1 125.6(7) . . ? C14 N3 C11 108.2(9) . . ? C14 N3 Zn1 125.7(8) . . ? C11 N3 Zn1 126.1(7) . . ? C19 N4 C16 105.1(10) . . ? C19 N4 Zn1 126.2(7) . . ? C16 N4 Zn1 128.6(11) . . ? C53 N5 C55 137.3(10) . . ? C53 N5 C56 89.9(18) . . ? C55 N5 C56 83.3(16) . . ? C53 N5 C54 78.5(13) . . ? C55 N5 C54 80.0(17) . . ? C56 N5 C54 139.9(10) . . ? C53 N5 Zn1 112.5(7) . . ? C55 N5 Zn1 109.2(7) . . ? C56 N5 Zn1 111.0(7) . . ? C54 N5 Zn1 108.9(7) . . ? C88 N7 C86 99.2(13) . . ? C88 N7 C84 97.4(14) . . ? C86 N7 C84 108.4(15) . . ? C85 N8 C83 83.1(16) . . ? C85 N8 C87 73.4(15) . . ? C83 N8 C87 77.0(13) . . ? C20 C1 N1 123.8(11) . . ? C20 C1 C2 133.2(13) . . ? N1 C1 C2 102.8(9) . . ? C3 C2 C1 111.9(13) . . ? C3 C2 H2 124.0 . . ? C1 C2 H2 124.0 . . ? C2 C3 C4 107.4(11) . . ? C2 C3 H3 126.3 . . ? C4 C3 H3 126.3 . . ? N1 C4 C5 125.7(11) . . ? N1 C4 C3 111.5(10) . . ? C5 C4 C3 122.8(11) . . ? C4 C5 C6 123.1(10) . . ? C4 C5 C21 116.3(10) . . ? C6 C5 C21 120.5(12) . . ? N2 C6 C7 109.9(11) . . ? N2 C6 C5 126.9(10) . . ? C7 C6 C5 121.8(12) . . ? C8 C7 C6 109.8(11) . . ? C8 C7 H7 125.1 . . ? C6 C7 H7 125.1 . . ? C7 C8 C9 106.3(11) . . ? C7 C8 H8 126.9 . . ? C9 C8 H8 126.9 . . ? N2 C9 C10 125.8(10) . . ? N2 C9 C8 105.6(9) . . ? C10 C9 C8 128.5(12) . . ? C11 C10 C9 126.5(12) . . ? C11 C10 C30 118.5(11) . . ? C9 C10 C30 114.8(12) . . ? C10 C11 N3 126.2(11) . . ? C10 C11 C12 123.4(14) . . ? N3 C11 C12 109.9(11) . . ? C13 C12 C11 104.7(13) . . ? C13 C12 H12 127.7 . . ? C11 C12 H12 127.7 . . ? C12 C13 C14 112.9(12) . . ? C12 C13 H13 123.6 . . ? C14 C13 H13 123.6 . . ? N3 C14 C15 129.6(10) . . ? N3 C14 C13 104.2(11) . . ? C15 C14 C13 125.5(10) . . ? C14 C15 C36 120.5(12) . . ? C14 C15 C16 121.0(11) . . ? C36 C15 C16 118.5(12) . . ? N4 C16 C17 113.0(13) . . ? N4 C16 C15 125.3(15) . . ? C17 C16 C15 121.5(13) . . ? C18 C17 C16 105.8(13) . . ? C18 C17 H17 127.1 . . ? C16 C17 H17 127.1 . . ? C17 C18 C19 108.9(12) . . ? C17 C18 H18 125.6 . . ? C19 C18 H18 125.6 . . ? N4 C19 C20 128.6(9) . . ? N4 C19 C18 106.9(9) . . ? C20 C19 C18 124.4(11) . . ? C1 C20 C19 125.1(11) . . ? C1 C20 C45 115.1(11) . . ? C19 C20 C45 119.8(9) . . ? C22 C21 C26 116.9(11) . . ? C22 C21 C5 120.6(10) . . ? C26 C21 C5 122.4(9) . . ? C21 C22 C23 115.5(11) . . ? C21 C22 C27 126.4(10) . . ? C23 C22 C27 118.0(9) . . ? C24 C23 C22 128.1(11) . . ? C24 C23 H23 115.9 . . ? C22 C23 H23 115.9 . . ? C25 C24 C23 115.4(10) . . ? C25 C24 C28 116.7(12) . . ? C23 C24 C28 126.6(12) . . ? C24 C25 C26 119.1(10) . . ? C24 C25 H25 120.5 . . ? C26 C25 H25 120.5 . . ? C21 C26 C25 124.7(11) . . ? C21 C26 C29 117.9(9) . . ? C25 C26 C29 117.3(10) . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C24 C28 H28A 109.5 . . ? C24 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C24 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C35 C30 C31 117.8(11) . . ? C35 C30 C10 123.6(10) . . ? C31 C30 C10 118.6(10) . . ? C30 C31 C32 119.4(12) . . ? C30 C31 H31 120.3 . . ? C32 C31 H31 120.3 . . ? C33 C32 C31 119.0(11) . . ? C33 C32 H32 120.5 . . ? C31 C32 H32 120.5 . . ? C32 C33 C34 120.7(12) . . ? C32 C33 S8 109.6(11) . 2_666 ? C34 C33 S8 129.7(11) . 2_666 ? C33 C34 C35 119.8(12) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C30 C35 C34 122.9(11) . . ? C30 C35 H35 118.5 . . ? C34 C35 H35 118.5 . . ? C15 C36 C37 121.8(10) . . ? C15 C36 C41 119.5(9) . . ? C37 C36 C41 118.7(9) . . ? C43 C37 C38 119.9(10) . . ? C43 C37 C36 120.8(10) . . ? C38 C37 C36 118.7(10) . . ? C39 C38 C37 122.3(10) . . ? C39 C38 H38 118.8 . . ? C37 C38 H38 118.8 . . ? C38 C39 C44 122.9(11) . . ? C38 C39 C40 116.2(9) . . ? C44 C39 C40 119.0(11) . . ? C41 C40 C39 122.2(10) . . ? C41 C40 H40 118.9 . . ? C39 C40 H40 118.9 . . ? C40 C41 C36 120.5(11) . . ? C40 C41 C42 123.2(10) . . ? C36 C41 C42 116.2(9) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C37 C43 H43A 109.5 . . ? C37 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C37 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C39 C44 H44A 109.5 . . ? C39 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C39 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C50 120.6(14) . . ? C46 C45 C20 118.3(11) . . ? C50 C45 C20 121.0(12) . . ? C45 C46 C47 117.6(13) . . ? C45 C46 H46 121.2 . . ? C47 C46 H46 121.2 . . ? C48 C47 C46 118.9(12) . . ? C48 C47 H47 120.5 . . ? C46 C47 H47 120.5 . . ? C49 C48 C47 118.9(14) . . ? C49 C48 S7 127.1(13) . . ? C47 C48 S7 113.3(10) . . ? C48 C49 C50 121.3(15) . . ? C48 C49 H49 119.3 . . ? C50 C49 H49 119.3 . . ? C45 C50 C49 121.2(13) . . ? C45 C50 H50 119.4 . . ? C49 C50 H50 119.4 . . ? C52 C51 S7 104.3(10) . . ? C52 C51 H51A 110.9 . . ? S7 C51 H51A 110.9 . . ? C52 C51 H51B 110.9 . . ? S7 C51 H51B 110.9 . . ? H51A C51 H51B 108.9 . . ? C51 C52 P1 108.2(10) . . ? C51 C52 H52A 110.1 . . ? P1 C52 H52A 110.1 . . ? C51 C52 H52B 110.1 . . ? P1 C52 H52B 110.1 . . ? H52A C52 H52B 108.4 . . ? N5 C53 C55 109.9(11) . 2_666 ? N5 C53 C54 54.9(9) . . ? C55 C53 C54 94.8(15) 2_666 . ? N5 C53 C56 45.6(10) . . ? C55 C53 C56 84.2(14) 2_666 . ? C54 C53 C56 93.1(12) . . ? N5 C54 C56 103.3(13) . 2_666 ? N5 C54 C53 46.6(9) . . ? C56 C54 C53 85.5(14) 2_666 . ? N5 C54 C55 46.6(9) . . ? C56 C54 C55 86.9(14) 2_666 . ? C53 C54 C55 87.1(13) . . ? N5 C55 C53 110.4(12) . 2_666 ? N5 C55 C56 48.4(10) . . ? C53 C55 C56 84.5(15) 2_666 . ? N5 C55 C54 53.4(11) . . ? C53 C55 C54 95.3(13) 2_666 . ? C56 C55 C54 94.9(13) . . ? N5 C56 C54 116.6(15) . 2_666 ? N5 C56 C55 48.3(10) . . ? C54 C56 C55 95.2(15) 2_666 . ? N5 C56 C53 44.4(11) . . ? C54 C56 C53 93.6(13) 2_666 . ? C55 C56 C53 84.9(15) . . ? C58 C57 C62 120.0 . . ? C58 C57 P1 110.2(14) . . ? C62 C57 P1 129.8(14) . . ? C59 C58 C57 120.0 . . ? C59 C58 H58 120.0 . . ? C57 C58 H58 120.0 . . ? C58 C59 C60 120.0 . . ? C58 C59 H59 120.0 . . ? C60 C59 H59 120.0 . . ? C61 C60 C59 120.0 . . ? C61 C60 H60 120.0 . . ? C59 C60 H60 120.0 . . ? C60 C61 C62 120.0 . . ? C60 C61 H61 120.0 . . ? C62 C61 H61 120.0 . . ? C61 C62 C57 120.0 . . ? C61 C62 H62 120.0 . . ? C57 C62 H62 120.0 . . ? C68 C63 C64 123.4(14) . . ? C68 C63 P1 118.2(12) . . ? C64 C63 P1 118.2(15) . . ? C65 C64 C63 126(2) . . ? C65 C64 H64 117.2 . . ? C63 C64 H64 117.2 . . ? C64 C65 C66 108(2) . . ? C64 C65 H65 126.1 . . ? C66 C65 H65 126.1 . . ? C67 C66 C65 130.4(16) . . ? C67 C66 H66 114.8 . . ? C65 C66 H66 114.8 . . ? C68 C67 C66 118.2(18) . . ? C68 C67 H67 120.9 . . ? C66 C67 H67 120.9 . . ? C67 C68 C63 113.4(15) . . ? C67 C68 H68 123.3 . . ? C63 C68 H68 123.3 . . ? C70 C69 C74 133(3) . . ? C70 C69 P2 113.8(18) . . ? C74 C69 P2 112(2) . . ? C69 C70 C71 106(2) . . ? C69 C70 H70 127.2 . . ? C71 C70 H70 127.2 . . ? C72 C71 C70 125(2) . . ? C72 C71 H71 117.4 . . ? C70 C71 H71 117.4 . . ? C73 C72 C71 119(2) . . ? C73 C72 H72 120.7 . . ? C71 C72 H72 120.7 . . ? C72 C73 C74 122(2) . . ? C72 C73 H73 119.1 . . ? C74 C73 H73 119.1 . . ? C69 C74 C73 114(2) . . ? C69 C74 H74 123.2 . . ? C73 C74 H74 123.2 . . ? C76 C75 C80 120.0 . . ? C76 C75 P2 126.5(8) . . ? C80 C75 P2 113.4(8) . . ? C77 C76 C75 120.0 . . ? C77 C76 H76 120.0 . . ? C75 C76 H76 120.0 . . ? C78 C77 C76 120.0 . . ? C78 C77 H77 120.0 . . ? C76 C77 H77 120.0 . . ? C77 C78 C79 120.0 . . ? C77 C78 H78 120.0 . . ? C79 C78 H78 120.0 . . ? C80 C79 C78 120.0 . . ? C80 C79 H79 120.0 . . ? C78 C79 H79 120.0 . . ? C79 C80 C75 120.0 . . ? C79 C80 H80 120.0 . . ? C75 C80 H80 120.0 . . ? C82 C81 P2 120.2(13) . . ? C82 C81 H81A 107.3 . . ? P2 C81 H81A 107.3 . . ? C82 C81 H81B 107.3 . . ? P2 C81 H81B 107.3 . . ? H81A C81 H81B 106.9 . . ? C81 C82 S8 116.8(15) . . ? C81 C82 H82A 108.1 . . ? S8 C82 H82A 108.1 . . ? C81 C82 H82B 108.1 . . ? S8 C82 H82B 108.1 . . ? H82A C82 H82B 107.3 . . ? C84 C83 N8 124.7(16) . . ? C84 C83 H83A 106.2 . . ? N8 C83 H83A 106.2 . . ? C84 C83 H83B 106.2 . . ? N8 C83 H83B 106.2 . . ? H83A C83 H83B 106.4 . . ? N7 C84 C83 118.1(12) . . ? N7 C84 H84A 107.8 . . ? C83 C84 H84A 107.8 . . ? N7 C84 H84B 107.8 . . ? C83 C84 H84B 107.8 . . ? H84A C84 H84B 107.1 . . ? C86 C85 N8 149(2) . . ? C86 C85 H85A 99.5 . . ? N8 C85 H85A 99.5 . . ? C86 C85 H85B 99.5 . . ? N8 C85 H85B 99.5 . . ? H85A C85 H85B 104.1 . . ? N7 C86 C85 100.7(17) . . ? N7 C86 H86A 111.6 . . ? C85 C86 H86A 111.6 . . ? N7 C86 H86B 111.6 . . ? C85 C86 H86B 111.6 . . ? H86A C86 H86B 109.4 . . ? C88 C87 N8 126.2(14) . . ? C88 C87 H87A 105.8 . . ? N8 C87 H87A 105.8 . . ? C88 C87 H87B 105.8 . . ? N8 C87 H87B 105.8 . . ? H87A C87 H87B 106.2 . . ? N7 C88 C87 121.2(17) . . ? N7 C88 H88A 107.0 . . ? C87 C88 H88A 107.0 . . ? N7 C88 H88B 107.0 . . ? C87 C88 H88B 107.0 . . ? H88A C88 H88B 106.8 . . ? 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 P2 Cu1 P1 C57 77.5(5) . . . . ? Cl2 Cu1 P1 C57 -159.4(5) . . . . ? Cl1 Cu1 P1 C57 -48.3(5) . . . . ? P2 Cu1 P1 C52 -170.3(6) . . . . ? Cl2 Cu1 P1 C52 -47.2(7) . . . . ? Cl1 Cu1 P1 C52 63.9(7) . . . . ? P2 Cu1 P1 C63 -49.5(7) . . . . ? Cl2 Cu1 P1 C63 73.6(7) . . . . ? Cl1 Cu1 P1 C63 -175.3(6) . . . . ? P1 Cu1 P2 C81 -78.2(7) . . . . ? Cl2 Cu1 P2 C81 166.5(6) . . . . ? Cl1 Cu1 P2 C81 49.4(7) . . . . ? P1 Cu1 P2 C69 36.5(9) . . . . ? Cl2 Cu1 P2 C69 -78.7(9) . . . . ? Cl1 Cu1 P2 C69 164.2(8) . . . . ? P1 Cu1 P2 C75 159.8(5) . . . . ? Cl2 Cu1 P2 C75 44.5(5) . . . . ? Cl1 Cu1 P2 C75 -72.5(5) . . . . ? N4 Zn1 N1 C4 172.4(7) . . . . ? N2 Zn1 N1 C4 11.5(7) . . . . ? N3 Zn1 N1 C4 90.5(12) . . . . ? N5 Zn1 N1 C4 -87.8(7) . . . . ? N4 Zn1 N1 C1 -11.8(7) . . . . ? N2 Zn1 N1 C1 -172.6(7) . . . . ? N3 Zn1 N1 C1 -93.6(12) . . . . ? N5 Zn1 N1 C1 88.0(7) . . . . ? N4 Zn1 N2 C6 -96.0(12) . . . . ? N1 Zn1 N2 C6 -18.2(7) . . . . ? N3 Zn1 N2 C6 -177.2(7) . . . . ? N5 Zn1 N2 C6 81.1(7) . . . . ? N4 Zn1 N2 C9 94.2(12) . . . . ? N1 Zn1 N2 C9 172.0(7) . . . . ? N3 Zn1 N2 C9 12.9(7) . . . . ? N5 Zn1 N2 C9 -88.8(7) . . . . ? N4 Zn1 N3 C14 10.6(7) . . . . ? N2 Zn1 N3 C14 171.1(7) . . . . ? N1 Zn1 N3 C14 92.3(11) . . . . ? N5 Zn1 N3 C14 -89.4(7) . . . . ? N4 Zn1 N3 C11 -170.7(8) . . . . ? N2 Zn1 N3 C11 -10.1(8) . . . . ? N1 Zn1 N3 C11 -89.0(13) . . . . ? N5 Zn1 N3 C11 89.3(8) . . . . ? N2 Zn1 N4 C19 93.7(13) . . . . ? N1 Zn1 N4 C19 16.0(7) . . . . ? N3 Zn1 N4 C19 174.9(8) . . . . ? N5 Zn1 N4 C19 -83.4(8) . . . . ? N2 Zn1 N4 C16 -90.5(13) . . . . ? N1 Zn1 N4 C16 -168.2(8) . . . . ? N3 Zn1 N4 C16 -9.3(8) . . . . ? N5 Zn1 N4 C16 92.4(8) . . . . ? N4 Zn1 N5 C53 -71.6(15) . . . . ? N2 Zn1 N5 C53 109.4(15) . . . . ? N1 Zn1 N5 C53 -161.5(15) . . . . ? N3 Zn1 N5 C53 19.1(15) . . . . ? N4 Zn1 N5 C55 99.2(18) . . . . ? N2 Zn1 N5 C55 -79.9(18) . . . . ? N1 Zn1 N5 C55 9.3(18) . . . . ? N3 Zn1 N5 C55 -170.1(18) . . . . ? N4 Zn1 N5 C56 -170.7(16) . . . . ? N2 Zn1 N5 C56 10.3(16) . . . . ? N1 Zn1 N5 C56 99.4(16) . . . . ? N3 Zn1 N5 C56 -80.0(16) . . . . ? N4 Zn1 N5 C54 13.4(12) . . . . ? N2 Zn1 N5 C54 -165.6(11) . . . . ? N1 Zn1 N5 C54 -76.5(12) . . . . ? N3 Zn1 N5 C54 104.2(12) . . . . ? C4 N1 C1 C20 178.6(9) . . . . ? Zn1 N1 C1 C20 2.0(13) . . . . ? C4 N1 C1 C2 2.9(9) . . . . ? Zn1 N1 C1 C2 -173.8(5) . . . . ? C20 C1 C2 C3 -179.0(11) . . . . ? N1 C1 C2 C3 -3.9(11) . . . . ? C1 C2 C3 C4 3.2(12) . . . . ? C1 N1 C4 C5 177.6(9) . . . . ? Zn1 N1 C4 C5 -5.9(13) . . . . ? C1 N1 C4 C3 -1.2(10) . . . . ? Zn1 N1 C4 C3 175.3(6) . . . . ? C2 C3 C4 N1 -1.3(12) . . . . ? C2 C3 C4 C5 179.9(9) . . . . ? N1 C4 C5 C6 1.3(15) . . . . ? C3 C4 C5 C6 180.0(9) . . . . ? N1 C4 C5 C21 178.9(8) . . . . ? C3 C4 C5 C21 -2.5(14) . . . . ? C9 N2 C6 C7 -1.3(10) . . . . ? Zn1 N2 C6 C7 -172.6(6) . . . . ? C9 N2 C6 C5 -167.8(9) . . . . ? Zn1 N2 C6 C5 20.9(13) . . . . ? C4 C5 C6 N2 -9.6(15) . . . . ? C21 C5 C6 N2 172.9(8) . . . . ? C4 C5 C6 C7 -174.7(9) . . . . ? C21 C5 C6 C7 7.9(15) . . . . ? N2 C6 C7 C8 2.2(12) . . . . ? C5 C6 C7 C8 169.5(9) . . . . ? C6 C7 C8 C9 -2.1(12) . . . . ? C6 N2 C9 C10 177.0(8) . . . . ? Zn1 N2 C9 C10 -11.7(13) . . . . ? C6 N2 C9 C8 0.0(9) . . . . ? Zn1 N2 C9 C8 171.3(5) . . . . ? C7 C8 C9 N2 1.3(10) . . . . ? C7 C8 C9 C10 -175.6(10) . . . . ? N2 C9 C10 C11 2.2(15) . . . . ? C8 C9 C10 C11 178.5(9) . . . . ? N2 C9 C10 C30 -171.8(9) . . . . ? C8 C9 C10 C30 4.5(15) . . . . ? C9 C10 C11 N3 1.2(16) . . . . ? C30 C10 C11 N3 175.0(9) . . . . ? C9 C10 C11 C12 -169.1(10) . . . . ? C30 C10 C11 C12 4.7(15) . . . . ? C14 N3 C11 C10 -175.7(9) . . . . ? Zn1 N3 C11 C10 5.4(14) . . . . ? C14 N3 C11 C12 -4.2(11) . . . . ? Zn1 N3 C11 C12 176.9(6) . . . . ? C10 C11 C12 C13 176.5(11) . . . . ? N3 C11 C12 C13 4.8(13) . . . . ? C11 C12 C13 C14 -3.6(14) . . . . ? C11 N3 C14 C15 172.7(10) . . . . ? Zn1 N3 C14 C15 -8.4(13) . . . . ? C11 N3 C14 C13 2.0(10) . . . . ? Zn1 N3 C14 C13 -179.1(6) . . . . ? C12 C13 C14 N3 1.1(13) . . . . ? C12 C13 C14 C15 -170.1(11) . . . . ? N3 C14 C15 C36 -178.3(9) . . . . ? C13 C14 C15 C36 -9.4(15) . . . . ? N3 C14 C15 C16 0.2(15) . . . . ? C13 C14 C15 C16 169.1(9) . . . . ? C19 N4 C16 C17 6.3(12) . . . . ? Zn1 N4 C16 C17 -170.2(8) . . . . ? C19 N4 C16 C15 -178.3(9) . . . . ? Zn1 N4 C16 C15 5.2(14) . . . . ? C14 C15 C16 N4 1.7(15) . . . . ? C36 C15 C16 N4 -179.8(8) . . . . ? C14 C15 C16 C17 176.7(10) . . . . ? C36 C15 C16 C17 -4.8(16) . . . . ? N4 C16 C17 C18 -5.9(15) . . . . ? C15 C16 C17 C18 178.6(10) . . . . ? C16 C17 C18 C19 2.9(14) . . . . ? C16 N4 C19 C20 172.5(10) . . . . ? Zn1 N4 C19 C20 -10.8(14) . . . . ? C16 N4 C19 C18 -4.2(10) . . . . ? Zn1 N4 C19 C18 172.4(6) . . . . ? C17 C18 C19 N4 0.8(12) . . . . ? C17 C18 C19 C20 -176.1(11) . . . . ? N1 C1 C20 C19 10.2(16) . . . . ? C2 C1 C20 C19 -175.5(10) . . . . ? N1 C1 C20 C45 -170.1(9) . . . . ? C2 C1 C20 C45 4.2(17) . . . . ? N4 C19 C20 C1 -5.8(17) . . . . ? C18 C19 C20 C1 170.4(10) . . . . ? N4 C19 C20 C45 174.5(10) . . . . ? C18 C19 C20 C45 -9.3(15) . . . . ? C4 C5 C21 C22 82.2(12) . . . . ? C6 C5 C21 C22 -100.2(13) . . . . ? C4 C5 C21 C26 -101.4(13) . . . . ? C6 C5 C21 C26 76.2(14) . . . . ? C26 C21 C22 C23 2.3(16) . . . . ? C5 C21 C22 C23 178.9(11) . . . . ? C26 C21 C22 C27 -174.3(11) . . . . ? C5 C21 C22 C27 2.3(18) . . . . ? C21 C22 C23 C24 -1(2) . . . . ? C27 C22 C23 C24 175.8(13) . . . . ? C22 C23 C24 C25 2(2) . . . . ? C22 C23 C24 C28 168.7(12) . . . . ? C23 C24 C25 C26 -3.6(19) . . . . ? C28 C24 C25 C26 -171.9(10) . . . . ? C22 C21 C26 C25 -4.6(19) . . . . ? C5 C21 C26 C25 178.9(11) . . . . ? C22 C21 C26 C29 178.8(10) . . . . ? C5 C21 C26 C29 2.3(18) . . . . ? C24 C25 C26 C21 5.4(19) . . . . ? C24 C25 C26 C29 -178.0(11) . . . . ? C11 C10 C30 C35 78.1(14) . . . . ? C9 C10 C30 C35 -107.4(12) . . . . ? C11 C10 C30 C31 -103.2(12) . . . . ? C9 C10 C30 C31 71.2(14) . . . . ? C35 C30 C31 C32 -2.6(18) . . . . ? C10 C30 C31 C32 178.6(12) . . . . ? C30 C31 C32 C33 3(2) . . . . ? C31 C32 C33 C34 -5(2) . . . . ? C31 C32 C33 S8 176.2(11) . . . 2_666 ? C32 C33 C34 C35 7(2) . . . . ? S8 C33 C34 C35 -175.0(12) 2_666 . . . ? C31 C30 C35 C34 4.3(18) . . . . ? C10 C30 C35 C34 -177.0(12) . . . . ? C33 C34 C35 C30 -6(2) . . . . ? C14 C15 C36 C37 85.9(14) . . . . ? C16 C15 C36 C37 -92.6(14) . . . . ? C14 C15 C36 C41 -94.7(15) . . . . ? C16 C15 C36 C41 86.8(14) . . . . ? C15 C36 C37 C43 -7.3(19) . . . . ? C41 C36 C37 C43 173.3(13) . . . . ? C15 C36 C37 C38 -178.5(12) . . . . ? C41 C36 C37 C38 2.1(19) . . . . ? C43 C37 C38 C39 -179.7(12) . . . . ? C36 C37 C38 C39 -8.5(19) . . . . ? C37 C38 C39 C44 177.3(13) . . . . ? C37 C38 C39 C40 13.0(18) . . . . ? C38 C39 C40 C41 -12(2) . . . . ? C44 C39 C40 C41 -177.2(14) . . . . ? C39 C40 C41 C36 7(2) . . . . ? C39 C40 C41 C42 -171.1(16) . . . . ? C15 C36 C41 C40 179.1(14) . . . . ? C37 C36 C41 C40 -1(2) . . . . ? C15 C36 C41 C42 -3(2) . . . . ? C37 C36 C41 C42 176.4(15) . . . . ? C1 C20 C45 C46 -76.8(15) . . . . ? C19 C20 C45 C46 102.9(13) . . . . ? C1 C20 C45 C50 99.2(13) . . . . ? C19 C20 C45 C50 -81.1(14) . . . . ? C50 C45 C46 C47 7.2(19) . . . . ? C20 C45 C46 C47 -176.8(11) . . . . ? C45 C46 C47 C48 -5(2) . . . . ? C46 C47 C48 C49 7(2) . . . . ? C46 C47 C48 S7 178.3(10) . . . . ? C51 S7 C48 C49 0.9(13) . . . . ? C51 S7 C48 C47 -169.7(10) . . . . ? C47 C48 C49 C50 -11(2) . . . . ? S7 C48 C49 C50 179.3(10) . . . . ? C46 C45 C50 C49 -11(2) . . . . ? C20 C45 C50 C49 173.1(12) . . . . ? C48 C49 C50 C45 13(2) . . . . ? C48 S7 C51 C52 171.5(9) . . . . ? S7 C51 C52 P1 155.5(7) . . . . ? C57 P1 C52 C51 72.8(12) . . . . ? C63 P1 C52 C51 178.7(10) . . . . ? Cu1 P1 C52 C51 -57.1(12) . . . . ? C55 N5 C53 C55 20(5) . . . 2_666 ? C56 N5 C53 C55 -60(2) . . . 2_666 ? C54 N5 C53 C55 82(2) . . . 2_666 ? Zn1 N5 C53 C55 -172.5(16) . . . 2_666 ? C55 N5 C53 C54 -61(3) . . . . ? C56 N5 C53 C54 -141.3(11) . . . . ? Zn1 N5 C53 C54 105.9(9) . . . . ? C55 N5 C53 C56 80(3) . . . . ? C54 N5 C53 C56 141.3(11) . . . . ? Zn1 N5 C53 C56 -112.8(11) . . . . ? C53 N5 C54 C56 -70.4(17) . . . 2_666 ? C55 N5 C54 C56 72(2) . . . 2_666 ? C56 N5 C54 C56 6(4) . . . 2_666 ? Zn1 N5 C54 C56 179.6(14) . . . 2_666 ? C55 N5 C54 C53 142.9(12) . . . . ? C56 N5 C54 C53 76(3) . . . . ? Zn1 N5 C54 C53 -110.0(9) . . . . ? C53 N5 C54 C55 -142.9(12) . . . . ? C56 N5 C54 C55 -67(2) . . . . ? Zn1 N5 C54 C55 107.1(9) . . . . ? C55 C53 C54 N5 -111.0(15) 2_666 . . . ? C56 C53 C54 N5 -26.6(7) . . . . ? N5 C53 C54 C56 113.1(14) . . . 2_666 ? C55 C53 C54 C56 2.2(18) 2_666 . . 2_666 ? C56 C53 C54 C56 86.6(13) . . . 2_666 ? N5 C53 C54 C55 26.0(8) . . . . ? C55 C53 C54 C55 -85.0(13) 2_666 . . . ? C56 C53 C54 C55 -0.5(9) . . . . ? C53 N5 C55 C53 -20(5) . . . 2_666 ? C56 N5 C55 C53 62(2) . . . 2_666 ? C54 N5 C55 C53 -81(2) . . . 2_666 ? Zn1 N5 C55 C53 172.2(17) . . . 2_666 ? C53 N5 C55 C56 -83(3) . . . . ? C54 N5 C55 C56 -143.3(11) . . . . ? Zn1 N5 C55 C56 110.0(9) . . . . ? C53 N5 C55 C54 61(3) . . . . ? C56 N5 C55 C54 143.3(11) . . . . ? Zn1 N5 C55 C54 -106.7(9) . . . . ? C56 C54 C55 N5 -111.7(17) 2_666 . . . ? C53 C54 C55 N5 -26.1(9) . . . . ? N5 C54 C55 C53 111.5(18) . . . 2_666 ? C56 C54 C55 C53 -0.1(17) 2_666 . . 2_666 ? C53 C54 C55 C53 85.5(15) . . . 2_666 ? N5 C54 C55 C56 26.6(8) . . . . ? C56 C54 C55 C56 -85.0(15) 2_666 . . . ? C53 C54 C55 C56 0.6(9) . . . . ? C53 N5 C56 C54 66(2) . . . 2_666 ? C55 N5 C56 C54 -72(2) . . . 2_666 ? C54 N5 C56 C54 -6(5) . . . 2_666 ? Zn1 N5 C56 C54 -180.0(17) . . . 2_666 ? C53 N5 C56 C55 137.8(11) . . . . ? C54 N5 C56 C55 66(3) . . . . ? Zn1 N5 C56 C55 -108.1(9) . . . . ? C55 N5 C56 C53 -137.8(11) . . . . ? C54 N5 C56 C53 -72(2) . . . . ? Zn1 N5 C56 C53 114.2(10) . . . . ? C53 C55 C56 N5 -123.6(15) 2_666 . . . ? C54 C55 C56 N5 -28.7(8) . . . . ? N5 C55 C56 C54 121.4(17) . . . 2_666 ? C53 C55 C56 C54 -2.2(17) 2_666 . . 2_666 ? C54 C55 C56 C54 92.7(15) . . . 2_666 ? N5 C55 C56 C53 28.2(8) . . . . ? C53 C55 C56 C53 -95.4(12) 2_666 . . . ? C54 C55 C56 C53 -0.5(9) . . . . ? C55 C53 C56 N5 125.3(18) 2_666 . . . ? C54 C53 C56 N5 30.8(9) . . . . ? N5 C53 C56 C54 -125.2(19) . . . 2_666 ? C55 C53 C56 C54 0.1(16) 2_666 . . 2_666 ? C54 C53 C56 C54 -94.4(15) . . . 2_666 ? N5 C53 C56 C55 -30.2(9) . . . . ? C55 C53 C56 C55 95.0(14) 2_666 . . . ? C54 C53 C56 C55 0.5(9) . . . . ? C52 P1 C57 C58 -108.8(7) . . . . ? C63 P1 C57 C58 141.2(7) . . . . ? Cu1 P1 C57 C58 9.8(7) . . . . ? C52 P1 C57 C62 72.3(9) . . . . ? C63 P1 C57 C62 -37.7(9) . . . . ? Cu1 P1 C57 C62 -169.1(6) . . . . ? C62 C57 C58 C59 0.0 . . . . ? P1 C57 C58 C59 -179.0(8) . . . . ? C57 C58 C59 C60 0.0 . . . . ? C58 C59 C60 C61 0.0 . . . . ? C59 C60 C61 C62 0.0 . . . . ? C60 C61 C62 C57 0.0 . . . . ? C58 C57 C62 C61 0.0 . . . . ? P1 C57 C62 C61 178.8(9) . . . . ? C57 P1 C63 C68 140.5(12) . . . . ? C52 P1 C63 C68 39.7(14) . . . . ? Cu1 P1 C63 C68 -82.0(12) . . . . ? C57 P1 C63 C64 -34.8(13) . . . . ? C52 P1 C63 C64 -135.6(12) . . . . ? Cu1 P1 C63 C64 102.8(11) . . . . ? C68 C63 C64 C65 15(3) . . . . ? P1 C63 C64 C65 -170.4(18) . . . . ? C63 C64 C65 C66 -12(3) . . . . ? C64 C65 C66 C67 3(3) . . . . ? C65 C66 C67 C68 5(3) . . . . ? C66 C67 C68 C63 -3(2) . . . . ? C64 C63 C68 C67 -5(2) . . . . ? P1 C63 C68 C67 179.6(11) . . . . ? C81 P2 C69 C70 114(2) . . . . ? C75 P2 C69 C70 -133(2) . . . . ? Cu1 P2 C69 C70 -4(2) . . . . ? C81 P2 C69 C74 -54(2) . . . . ? C75 P2 C69 C74 58.4(19) . . . . ? Cu1 P2 C69 C74 -172.4(15) . . . . ? C74 C69 C70 C71 -17(4) . . . . ? P2 C69 C70 C71 177.2(13) . . . . ? C69 C70 C71 C72 12(4) . . . . ? C70 C71 C72 C73 -8(4) . . . . ? C71 C72 C73 C74 6(4) . . . . ? C70 C69 C74 C73 16(4) . . . . ? P2 C69 C74 C73 -177.8(16) . . . . ? C72 C73 C74 C69 -8(4) . . . . ? C81 P2 C75 C76 17.4(9) . . . . ? C69 P2 C75 C76 -91.5(10) . . . . ? Cu1 P2 C75 C76 139.6(6) . . . . ? C81 P2 C75 C80 -160.1(7) . . . . ? C69 P2 C75 C80 91.1(10) . . . . ? Cu1 P2 C75 C80 -37.8(8) . . . . ? C80 C75 C76 C77 0.0 . . . . ? P2 C75 C76 C77 -177.3(9) . . . . ? C75 C76 C77 C78 0.0 . . . . ? C76 C77 C78 C79 0.0 . . . . ? C77 C78 C79 C80 0.0 . . . . ? C78 C79 C80 C75 0.0 . . . . ? C76 C75 C80 C79 0.0 . . . . ? P2 C75 C80 C79 177.6(8) . . . . ? C69 P2 C81 C82 -73.0(17) . . . . ? C75 P2 C81 C82 176.8(13) . . . . ? Cu1 P2 C81 C82 50.0(15) . . . . ? P2 C81 C82 S8 173.1(7) . . . . ? C33 S8 C82 C81 83.5(15) 2_666 . . . ? C85 N8 C83 C84 40.7(19) . . . . ? C87 N8 C83 C84 -33.8(16) . . . . ? C88 N7 C84 C83 62(2) . . . . ? C86 N7 C84 C83 -40(2) . . . . ? N8 C83 C84 N7 -19(3) . . . . ? C83 N8 C85 C86 -21(3) . . . . ? C87 N8 C85 C86 58(3) . . . . ? C88 N7 C86 C85 -46.6(16) . . . . ? C84 N7 C86 C85 54.5(17) . . . . ? N8 C85 C86 N7 -27(3) . . . . ? C85 N8 C87 C88 -22.1(17) . . . . ? C83 N8 C87 C88 64.5(18) . . . . ? C86 N7 C88 C87 72.2(19) . . . . ? C84 N7 C88 C87 -38(2) . . . . ? N8 C87 C88 N7 -32(3) . . . . ? _diffrn_measured_fraction_theta_max 0.957 _diffrn_reflns_theta_full 21.13 _diffrn_measured_fraction_theta_full 0.957 _refine_diff_density_max 0.385 _refine_diff_density_min -0.346 _refine_diff_density_rms 0.063