Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Jing Qian' _publ_contact_author_address ; Department of Chemistry Nankai University, Weijin Road 94. Tianjin P.R. China 300071 CHINA ; _publ_contact_author_email QIANJINGER@YAHOO.COM.CN _publ_section_title ; The First Dinuclear Copper(II) and Zinc(II) Complexes Containing Bis-4-Methylphenol-Bridged-Bis-TACN Ligand: Syntheses, Structures, and DNA Cleavage Activities ; loop_ _publ_author_name 'Qian Qian.' 'Peng Cheng.' 'Li Feng.' 'Fengxian Gao.' 'Wen Gu.' ; Daizheng Liao ; 'Hui Liu.' 'Shi-Ping Yan.' data_060512a _database_code_depnum_ccdc_archive 'CCDC 607584' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H44 Cl2 Cu2 N6 O10' _chemical_formula_weight 846.69 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' O O 0.0106 0.0060 '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' Cu Cu 0.3201 1.2651 '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 9.499(3) _cell_length_b 10.728(3) _cell_length_c 17.016(5) _cell_angle_alpha 85.394(6) _cell_angle_beta 85.031(5) _cell_angle_gamma 87.978(5) _cell_volume 1721.4(9) _cell_formula_units_Z 2 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 2110 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 28.11 _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.634 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 876 _exptl_absorpt_coefficient_mu 1.456 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.591596 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 8816 _diffrn_reflns_av_R_equivalents 0.0328 _diffrn_reflns_av_sigmaI/netI 0.0820 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 25.02 _reflns_number_total 6043 _reflns_number_gt 3692 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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. ; _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^)+(0.0927P)^2^+7.3311P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6043 _refine_ls_number_parameters 525 _refine_ls_number_restraints 202 _refine_ls_R_factor_all 0.1239 _refine_ls_R_factor_gt 0.0701 _refine_ls_wR_factor_ref 0.2103 _refine_ls_wR_factor_gt 0.1696 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.58949(9) 0.89980(9) 0.03950(5) 0.0361(3) Uani 1 1 d . . . Cu2 Cu 0.59271(10) 0.40581(9) 0.45890(5) 0.0366(3) Uani 1 1 d . . . O1 O 0.4293(6) 1.0090(6) 0.0608(3) 0.0477(15) Uani 1 1 d . . . O2 O 0.4259(6) 0.5089(5) 0.4459(3) 0.0481(15) Uani 1 1 d . . . N1 N 0.6151(8) 0.8522(8) 0.1528(4) 0.060(2) Uani 1 1 d . . . N2 N 0.7835(7) 0.8351(7) 0.0105(4) 0.0470(18) Uani 1 1 d . . . N3 N 0.5327(9) 0.7041(7) 0.0376(5) 0.065(2) Uani 1 1 d . . . H3 H 0.4485 0.6982 0.0167 0.078 Uiso 1 1 calc R . . N4 N 0.5559(9) 0.2954(8) 0.3747(4) 0.061(2) Uani 1 1 d . . . N5 N 0.7369(8) 0.2814(7) 0.4974(4) 0.053(2) Uani 1 1 d . . . N6 N 0.7624(9) 0.4710(8) 0.3716(6) 0.081(3) Uani 1 1 d D . . H6 H 0.7737 0.5548 0.3723 0.097 Uiso 1 1 calc R . . C1 C 0.7631(11) 0.8177(16) 0.1596(6) 0.119(6) Uani 1 1 d D . . H1A H 0.7711 0.7290 0.1752 0.142 Uiso 1 1 calc R . . H1B H 0.7977 0.8626 0.2010 0.142 Uiso 1 1 calc R . . C2 C 0.8531(10) 0.8454(15) 0.0851(6) 0.099(5) Uani 1 1 d D . . H2A H 0.9349 0.7888 0.0850 0.118 Uiso 1 1 calc R . . H2B H 0.8870 0.9297 0.0848 0.118 Uiso 1 1 calc R . . C3 C 0.7901(13) 0.7097(10) -0.0089(7) 0.090(4) Uani 1 1 d D . . H3A H 0.8394 0.6599 0.0308 0.108 Uiso 1 1 calc R . . H3B H 0.8457 0.7049 -0.0592 0.108 Uiso 1 1 calc R . . C4 C 0.6501(13) 0.6534(13) -0.0146(11) 0.136(7) Uani 1 1 d D . . H4A H 0.6259 0.6664 -0.0689 0.163 Uiso 1 1 calc R . . H4B H 0.6590 0.5639 -0.0018 0.163 Uiso 1 1 calc R . . C5 C 0.5294(17) 0.6445(13) 0.1137(8) 0.116(6) Uani 1 1 d D . . H5A H 0.6124 0.5900 0.1181 0.139 Uiso 1 1 calc R . . H5B H 0.4466 0.5934 0.1233 0.139 Uiso 1 1 calc R . . C6 C 0.5254(17) 0.7393(10) 0.1755(7) 0.121(7) Uani 1 1 d D . . H6A H 0.4282 0.7679 0.1865 0.145 Uiso 1 1 calc R . . H6B H 0.5563 0.6977 0.2240 0.145 Uiso 1 1 calc R . . C7 C 0.5694(9) 0.9592(10) 0.2022(5) 0.054(2) Uani 1 1 d . . . H7A H 0.5896 0.9361 0.2565 0.065 Uiso 1 1 calc R . . H7B H 0.6253 1.0311 0.1833 0.065 Uiso 1 1 calc R . . C8 C 0.4162(8) 0.9962(8) 0.2012(5) 0.0407(19) Uani 1 1 d . . . C9 C 0.3335(9) 1.0127(8) 0.2699(5) 0.044(2) Uani 1 1 d . . . H9 H 0.3727 0.9921 0.3177 0.053 Uiso 1 1 calc R . . C10 C 0.1970(9) 1.0576(8) 0.2723(5) 0.049(2) Uani 1 1 d . . . C11 C 0.1117(11) 1.0813(10) 0.3484(5) 0.067(3) Uani 1 1 d . . . H11A H 0.0324 1.0273 0.3555 0.100 Uiso 1 1 calc R . . H11B H 0.0785 1.1670 0.3464 0.100 Uiso 1 1 calc R . . H11C H 0.1697 1.0648 0.3917 0.100 Uiso 1 1 calc R . . C12 C 0.1371(9) 1.0840(8) 0.2012(5) 0.048(2) Uani 1 1 d . . . H12 H 0.0442 1.1143 0.2014 0.058 Uiso 1 1 calc R . . C13 C 0.2140(8) 1.0659(8) 0.1295(5) 0.0399(19) Uani 1 1 d . . . C14 C 0.3546(8) 1.0236(8) 0.1293(5) 0.0391(19) Uani 1 1 d . . . C15 C 0.8568(8) 0.9183(9) -0.0526(5) 0.047(2) Uani 1 1 d . . . H15A H 0.9522 0.8853 -0.0636 0.056 Uiso 1 1 calc R . . H15B H 0.8638 1.0001 -0.0330 0.056 Uiso 1 1 calc R . . C16 C 0.5930(13) 0.1693(10) 0.4137(9) 0.104(5) Uani 1 1 d D . . H16A H 0.5146 0.1422 0.4508 0.125 Uiso 1 1 calc R . . H16B H 0.6063 0.1095 0.3737 0.125 Uiso 1 1 calc R . . C17 C 0.7238(14) 0.1691(10) 0.4567(7) 0.098(5) Uani 1 1 d D . . H17A H 0.7237 0.0972 0.4951 0.117 Uiso 1 1 calc R . . H17B H 0.8057 0.1601 0.4192 0.117 Uiso 1 1 calc R . . C18 C 0.8793(10) 0.3427(16) 0.4719(6) 0.107(6) Uani 1 1 d . . . H18A H 0.8936 0.4062 0.5077 0.129 Uiso 1 1 calc R . . H18B H 0.9545 0.2797 0.4771 0.129 Uiso 1 1 calc R . . C19 C 0.8907(12) 0.4015(13) 0.3891(11) 0.130(6) Uani 1 1 d D . . H19A H 0.9697 0.4573 0.3820 0.156 Uiso 1 1 calc R . . H19B H 0.9089 0.3368 0.3525 0.156 Uiso 1 1 calc R . . C20 C 0.7003(16) 0.4401(12) 0.2953(6) 0.100(5) Uani 1 1 d D . . H20A H 0.6286 0.5030 0.2820 0.120 Uiso 1 1 calc R . . H20B H 0.7745 0.4429 0.2523 0.120 Uiso 1 1 calc R . . C21 C 0.6361(13) 0.3134(13) 0.3034(8) 0.099(4) Uani 1 1 d D . . H21A H 0.5770 0.3062 0.2603 0.119 Uiso 1 1 calc R . . H21B H 0.7105 0.2492 0.3001 0.119 Uiso 1 1 calc R . . C22 C 0.4024(11) 0.2948(9) 0.3621(6) 0.067(3) Uani 1 1 d . . . H22A H 0.3507 0.2634 0.4110 0.081 Uiso 1 1 calc R . . H22B H 0.3888 0.2377 0.3222 0.081 Uiso 1 1 calc R . . C23 C 0.3412(9) 0.4226(9) 0.3365(5) 0.049(2) Uani 1 1 d . . . C24 C 0.2617(9) 0.4376(10) 0.2710(5) 0.055(2) Uani 1 1 d . . . H24 H 0.2587 0.3722 0.2385 0.066 Uiso 1 1 calc R . . C25 C 0.1884(9) 0.5467(10) 0.2537(5) 0.056(2) Uani 1 1 d . . . C26 C 0.1021(12) 0.5623(14) 0.1820(6) 0.091(4) Uani 1 1 d . . . H26A H 0.0181 0.6117 0.1943 0.137 Uiso 1 1 calc R . . H26B H 0.0766 0.4816 0.1682 0.137 Uiso 1 1 calc R . . H26C H 0.1574 0.6035 0.1382 0.137 Uiso 1 1 calc R . . C27 C 0.1951(8) 0.6435(9) 0.3021(5) 0.051(2) Uani 1 1 d . . . H27 H 0.1448 0.7177 0.2905 0.061 Uiso 1 1 calc R . . C28 C 0.2737(8) 0.6340(8) 0.3670(5) 0.044(2) Uani 1 1 d . . . C29 C 0.3473(8) 0.5218(8) 0.3840(5) 0.0404(19) Uani 1 1 d . . . C30 C 0.7140(11) 0.2558(9) 0.5841(6) 0.058(3) Uani 1 1 d . . . H30A H 0.7818 0.1912 0.6005 0.070 Uiso 1 1 calc R . . H30B H 0.6204 0.2222 0.5964 0.070 Uiso 1 1 calc R . . Cl1 Cl 0.7779(2) 0.2908(2) 0.08443(14) 0.0596(6) Uani 1 1 d D . . Cl2 Cl 0.7714(3) 0.8164(3) 0.39850(17) 0.0697(7) Uani 1 1 d D . . O3 O 0.6308(11) 0.331(2) 0.0993(13) 0.169(15) Uani 0.50 1 d PDU A 1 O4 O 0.8653(17) 0.3857(14) 0.1061(10) 0.110(6) Uani 0.50 1 d PDU A 1 O5 O 0.8008(19) 0.1765(11) 0.1318(9) 0.107(7) Uani 0.50 1 d PDU A 1 O6 O 0.8040(17) 0.2727(16) 0.0023(5) 0.088(5) Uani 0.50 1 d PDU A 1 O3' O 0.6355(8) 0.3255(13) 0.1059(7) 0.054(5) Uani 0.50 1 d PDU A 2 O4' O 0.8550(18) 0.4008(13) 0.0524(13) 0.176(11) Uani 0.50 1 d PDU A 2 O5' O 0.8456(15) 0.2374(16) 0.1520(6) 0.090(5) Uani 0.50 1 d PDU A 2 O6' O 0.7863(18) 0.2024(15) 0.0253(9) 0.115(7) Uani 0.50 1 d PDU A 2 O7 O 0.6386(10) 0.7674(13) 0.3892(9) 0.094(5) Uani 0.50 1 d PDU B 1 O8 O 0.7900(13) 0.9310(9) 0.3441(6) 0.070(4) Uani 0.50 1 d PDU B 1 O9 O 0.8830(12) 0.7314(11) 0.3722(9) 0.100(5) Uani 0.50 1 d PDU B 1 O10 O 0.7898(17) 0.8536(14) 0.4747(5) 0.114(6) Uani 0.50 1 d PDU B 1 O7' O 0.6327(14) 0.867(2) 0.4177(13) 0.172(10) Uani 0.50 1 d PDU B 2 O8' O 0.871(2) 0.9125(19) 0.3820(16) 0.31(2) Uani 0.50 1 d PDU B 2 O9' O 0.770(3) 0.7428(19) 0.3309(9) 0.186(11) Uani 0.50 1 d PDU B 2 O10' O 0.811(2) 0.7313(18) 0.4639(9) 0.173(10) Uani 0.50 1 d PDU B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0297(5) 0.0404(6) 0.0373(6) -0.0020(4) -0.0025(4) 0.0095(4) Cu2 0.0396(6) 0.0331(6) 0.0372(6) -0.0103(4) -0.0017(4) 0.0113(4) O1 0.039(3) 0.063(4) 0.038(3) 0.003(3) -0.002(2) 0.025(3) O2 0.051(3) 0.052(4) 0.045(3) -0.024(3) -0.017(3) 0.024(3) N1 0.053(5) 0.079(6) 0.045(4) -0.012(4) -0.004(4) 0.033(4) N2 0.039(4) 0.055(5) 0.043(4) 0.006(4) 0.003(3) 0.015(3) N3 0.064(5) 0.050(5) 0.083(6) 0.008(5) -0.025(5) -0.011(4) N4 0.074(5) 0.066(6) 0.046(5) -0.030(4) -0.016(4) 0.030(4) N5 0.065(5) 0.043(4) 0.050(5) -0.013(4) -0.012(4) 0.024(4) N6 0.078(6) 0.047(5) 0.108(8) -0.005(5) 0.040(6) 0.000(5) C1 0.074(8) 0.217(18) 0.072(8) -0.064(10) -0.035(7) 0.074(10) C2 0.031(5) 0.188(15) 0.070(7) 0.048(8) -0.017(5) -0.003(7) C3 0.121(11) 0.052(7) 0.083(8) 0.014(6) 0.046(8) 0.022(7) C4 0.083(9) 0.101(11) 0.25(2) -0.113(13) -0.063(11) 0.049(8) C5 0.122(12) 0.113(12) 0.113(11) 0.045(10) -0.043(10) -0.050(10) C6 0.196(15) 0.048(7) 0.089(9) 0.039(7) 0.092(10) 0.061(9) C7 0.042(5) 0.078(7) 0.045(5) -0.016(5) -0.011(4) 0.021(5) C8 0.038(4) 0.047(5) 0.036(4) -0.006(4) 0.002(3) 0.002(4) C9 0.052(5) 0.038(5) 0.042(5) -0.006(4) -0.002(4) 0.001(4) C10 0.051(5) 0.044(5) 0.050(5) -0.006(4) 0.012(4) 0.004(4) C11 0.066(6) 0.078(8) 0.051(6) -0.005(5) 0.018(5) 0.016(6) C12 0.041(5) 0.048(5) 0.053(5) -0.006(4) 0.004(4) 0.009(4) C13 0.037(4) 0.042(5) 0.041(5) -0.003(4) -0.002(4) 0.000(4) C14 0.039(4) 0.040(5) 0.037(5) -0.006(4) 0.005(4) 0.005(4) C15 0.032(4) 0.055(6) 0.052(5) 0.002(4) 0.001(4) 0.001(4) C16 0.109(10) 0.036(6) 0.180(14) -0.044(8) -0.062(10) 0.030(6) C17 0.166(13) 0.046(7) 0.087(9) -0.020(6) -0.045(9) 0.036(8) C18 0.036(6) 0.235(18) 0.054(7) -0.052(9) 0.001(5) 0.053(8) C19 0.081(10) 0.084(10) 0.211(19) -0.007(11) 0.060(11) -0.002(8) C20 0.160(13) 0.095(10) 0.039(6) -0.017(6) 0.028(7) 0.026(10) C21 0.087(9) 0.130(13) 0.081(9) -0.035(9) -0.014(7) 0.038(9) C22 0.083(7) 0.055(6) 0.070(7) -0.031(5) -0.028(6) 0.011(5) C23 0.045(5) 0.056(6) 0.048(5) -0.016(4) -0.008(4) 0.000(4) C24 0.048(5) 0.077(7) 0.042(5) -0.016(5) -0.002(4) -0.002(5) C25 0.045(5) 0.082(8) 0.040(5) -0.005(5) -0.006(4) -0.002(5) C26 0.079(8) 0.140(12) 0.058(7) -0.007(7) -0.030(6) 0.007(8) C27 0.037(5) 0.062(6) 0.049(5) 0.010(5) -0.004(4) 0.013(4) C28 0.039(5) 0.048(5) 0.043(5) -0.003(4) 0.000(4) 0.008(4) C29 0.039(4) 0.048(5) 0.035(4) -0.006(4) -0.004(4) 0.009(4) C30 0.068(6) 0.043(6) 0.065(6) 0.000(5) -0.020(5) 0.013(5) Cl1 0.0559(14) 0.0658(17) 0.0570(15) -0.0102(12) -0.0051(11) 0.0114(12) Cl2 0.0684(17) 0.0686(18) 0.0744(18) -0.0192(14) -0.0126(13) 0.0133(14) O3 0.163(17) 0.179(17) 0.165(17) -0.020(10) -0.011(10) 0.010(10) O4 0.106(9) 0.123(10) 0.108(10) -0.032(8) -0.015(8) -0.036(8) O5 0.102(10) 0.097(10) 0.120(10) 0.007(8) -0.010(8) 0.008(8) O6 0.091(9) 0.101(9) 0.072(8) -0.020(7) 0.012(7) -0.014(8) O3' 0.036(6) 0.079(8) 0.049(7) -0.025(6) -0.008(5) 0.032(5) O4' 0.174(14) 0.169(14) 0.186(14) -0.004(10) -0.020(10) -0.009(9) O5' 0.092(9) 0.102(9) 0.078(8) -0.017(7) -0.025(7) 0.033(8) O6' 0.114(10) 0.117(11) 0.117(10) -0.041(8) -0.003(8) 0.009(8) O7 0.069(8) 0.099(9) 0.113(9) 0.007(8) -0.019(7) -0.011(7) O8 0.084(8) 0.065(7) 0.064(7) 0.000(6) -0.023(6) -0.012(6) O9 0.088(8) 0.086(8) 0.126(9) -0.032(8) 0.007(7) 0.015(7) O10 0.155(10) 0.103(10) 0.086(9) -0.014(8) -0.021(8) 0.001(8) O7' 0.161(13) 0.164(13) 0.188(13) -0.010(10) -0.004(9) 0.007(9) O8' 0.31(2) 0.31(2) 0.32(2) -0.026(10) -0.020(10) -0.019(10) O9' 0.215(14) 0.176(13) 0.169(13) -0.016(9) -0.024(10) 0.007(10) O10' 0.180(13) 0.173(13) 0.167(12) -0.013(9) -0.035(9) 0.017(9) _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 Cu1 O1 1.914(5) . ? Cu1 O1 1.917(5) 2_675 ? Cu1 N2 1.982(6) . ? Cu1 N1 1.987(7) . ? Cu1 N3 2.190(8) . ? Cu1 Cu1 2.9991(19) 2_675 ? Cu2 O2 1.916(5) 2_666 ? Cu2 O2 1.919(5) . ? Cu2 N4 1.992(7) . ? Cu2 N5 1.993(7) . ? Cu2 N6 2.189(8) . ? Cu2 Cu2 2.9865(18) 2_666 ? O1 C14 1.328(9) . ? O1 Cu1 1.917(5) 2_675 ? O2 C29 1.338(9) . ? O2 Cu2 1.916(5) 2_666 ? N1 C1 1.453(12) . ? N1 C7 1.507(11) . ? N1 C6 1.511(15) . ? N2 C3 1.409(12) . ? N2 C15 1.482(10) . ? N2 C2 1.494(12) . ? N3 C5 1.396(14) . ? N3 C4 1.480(15) . ? N3 H3 0.9100 . ? N4 C21 1.380(14) . ? N4 C22 1.493(12) . ? N4 C16 1.503(13) . ? N5 C17 1.450(12) . ? N5 C30 1.478(11) . ? N5 C18 1.538(15) . ? N6 C19 1.447(9) . ? N6 C20 1.536(15) . ? N6 H6 0.9100 . ? C1 C2 1.482(9) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.494(9) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.517(9) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.496(11) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.372(11) . ? C8 C14 1.407(11) . ? C9 C10 1.366(12) . ? C9 H9 0.9300 . ? C10 C12 1.386(12) . ? C10 C11 1.500(11) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.390(11) . ? C12 H12 0.9300 . ? C13 C14 1.395(11) . ? C13 C15 1.517(11) 2_675 ? C15 C13 1.517(11) 2_675 ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C17 1.496(9) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C19 1.494(18) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.501(9) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.516(13) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C29 1.393(11) . ? C23 C24 1.395(12) . ? C24 C25 1.365(13) . ? C24 H24 0.9300 . ? C25 C27 1.383(13) . ? C25 C26 1.522(13) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.383(11) . ? C27 H27 0.9300 . ? C28 C29 1.393(11) . ? C28 C30 1.513(12) 2_666 ? C30 C28 1.513(12) 2_666 ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? Cl1 O3' 1.415(7) . ? Cl1 O6 1.425(8) . ? Cl1 O4 1.426(8) . ? Cl1 O6' 1.433(8) . ? Cl1 O5 1.433(8) . ? Cl1 O5' 1.435(7) . ? Cl1 O4' 1.454(8) . ? Cl1 O3 1.455(8) . ? Cl2 O7 1.409(7) . ? Cl2 O10 1.414(7) . ? Cl2 O8' 1.420(9) . ? Cl2 O7' 1.427(9) . ? Cl2 O9 1.439(7) . ? Cl2 O9' 1.447(9) . ? Cl2 O10' 1.450(9) . ? Cl2 O8 1.485(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O1 77.0(2) . 2_675 ? O1 Cu1 N2 162.9(3) . . ? O1 Cu1 N2 94.6(2) 2_675 . ? O1 Cu1 N1 94.7(3) . . ? O1 Cu1 N1 164.2(3) 2_675 . ? N2 Cu1 N1 89.7(3) . . ? O1 Cu1 N3 113.0(3) . . ? O1 Cu1 N3 111.6(3) 2_675 . ? N2 Cu1 N3 83.9(3) . . ? N1 Cu1 N3 84.0(3) . . ? O1 Cu1 Cu1 38.53(16) . 2_675 ? O1 Cu1 Cu1 38.46(15) 2_675 2_675 ? N2 Cu1 Cu1 131.4(2) . 2_675 ? N1 Cu1 Cu1 131.9(2) . 2_675 ? N3 Cu1 Cu1 119.0(2) . 2_675 ? O2 Cu2 O2 77.7(2) 2_666 . ? O2 Cu2 N4 162.3(3) 2_666 . ? O2 Cu2 N4 94.3(3) . . ? O2 Cu2 N5 94.4(3) 2_666 . ? O2 Cu2 N5 165.2(3) . . ? N4 Cu2 N5 89.6(3) . . ? O2 Cu2 N6 115.0(3) 2_666 . ? O2 Cu2 N6 109.5(3) . . ? N4 Cu2 N6 82.5(4) . . ? N5 Cu2 N6 85.1(3) . . ? O2 Cu2 Cu2 38.88(16) 2_666 2_666 ? O2 Cu2 Cu2 38.81(15) . 2_666 ? N4 Cu2 Cu2 131.3(2) . 2_666 ? N5 Cu2 Cu2 132.1(2) . 2_666 ? N6 Cu2 Cu2 119.0(2) . 2_666 ? C14 O1 Cu1 128.6(5) . . ? C14 O1 Cu1 128.3(5) . 2_675 ? Cu1 O1 Cu1 103.0(2) . 2_675 ? C29 O2 Cu2 129.2(5) . 2_666 ? C29 O2 Cu2 128.4(5) . . ? Cu2 O2 Cu2 102.3(2) 2_666 . ? C1 N1 C7 111.2(8) . . ? C1 N1 C6 109.7(10) . . ? C7 N1 C6 111.5(7) . . ? C1 N1 Cu1 108.2(6) . . ? C7 N1 Cu1 110.2(6) . . ? C6 N1 Cu1 105.9(7) . . ? C3 N2 C15 111.5(7) . . ? C3 N2 C2 109.7(9) . . ? C15 N2 C2 108.0(7) . . ? C3 N2 Cu1 114.1(6) . . ? C15 N2 Cu1 111.1(5) . . ? C2 N2 Cu1 101.8(6) . . ? C5 N3 C4 111.2(12) . . ? C5 N3 Cu1 110.2(7) . . ? C4 N3 Cu1 102.2(7) . . ? C5 N3 H3 111.0 . . ? C4 N3 H3 111.0 . . ? Cu1 N3 H3 111.0 . . ? C21 N4 C22 110.6(8) . . ? C21 N4 C16 109.2(10) . . ? C22 N4 C16 106.7(9) . . ? C21 N4 Cu2 117.0(8) . . ? C22 N4 Cu2 111.6(5) . . ? C16 N4 Cu2 100.8(6) . . ? C17 N5 C30 111.4(8) . . ? C17 N5 C18 110.8(9) . . ? C30 N5 C18 112.3(7) . . ? C17 N5 Cu2 107.2(6) . . ? C30 N5 Cu2 110.3(5) . . ? C18 N5 Cu2 104.5(7) . . ? C19 N6 C20 115.0(11) . . ? C19 N6 Cu2 108.0(8) . . ? C20 N6 Cu2 99.8(7) . . ? C19 N6 H6 111.1 . . ? C20 N6 H6 111.1 . . ? Cu2 N6 H6 111.1 . . ? N1 C1 C2 113.0(9) . . ? N1 C1 H1A 109.0 . . ? C2 C1 H1A 109.0 . . ? N1 C1 H1B 109.0 . . ? C2 C1 H1B 109.0 . . ? H1A C1 H1B 107.8 . . ? C1 C2 N2 115.7(8) . . ? C1 C2 H2A 108.4 . . ? N2 C2 H2A 108.4 . . ? C1 C2 H2B 108.4 . . ? N2 C2 H2B 108.4 . . ? H2A C2 H2B 107.4 . . ? N2 C3 C4 114.9(9) . . ? N2 C3 H3A 108.5 . . ? C4 C3 H3A 108.5 . . ? N2 C3 H3B 108.5 . . ? C4 C3 H3B 108.5 . . ? H3A C3 H3B 107.5 . . ? N3 C4 C3 114.8(10) . . ? N3 C4 H4A 108.6 . . ? C3 C4 H4A 108.6 . . ? N3 C4 H4B 108.6 . . ? C3 C4 H4B 108.6 . . ? H4A C4 H4B 107.6 . . ? N3 C5 C6 111.0(11) . . ? N3 C5 H5A 109.4 . . ? C6 C5 H5A 109.4 . . ? N3 C5 H5B 109.4 . . ? C6 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? N1 C6 C5 115.1(9) . . ? N1 C6 H6A 108.5 . . ? C5 C6 H6A 108.5 . . ? N1 C6 H6B 108.5 . . ? C5 C6 H6B 108.5 . . ? H6A C6 H6B 107.5 . . ? C8 C7 N1 114.3(7) . . ? C8 C7 H7A 108.7 . . ? N1 C7 H7A 108.7 . . ? C8 C7 H7B 108.7 . . ? N1 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? C9 C8 C14 117.7(7) . . ? C9 C8 C7 121.2(7) . . ? C14 C8 C7 120.9(7) . . ? C10 C9 C8 123.8(8) . . ? C10 C9 H9 118.1 . . ? C8 C9 H9 118.1 . . ? C9 C10 C12 118.0(8) . . ? C9 C10 C11 122.6(9) . . ? C12 C10 C11 119.4(8) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 C13 121.0(8) . . ? C10 C12 H12 119.5 . . ? C13 C12 H12 119.5 . . ? C12 C13 C14 119.3(7) . . ? C12 C13 C15 120.6(7) . 2_675 ? C14 C13 C15 119.9(7) . 2_675 ? O1 C14 C13 119.5(7) . . ? O1 C14 C8 120.4(7) . . ? C13 C14 C8 120.1(7) . . ? N2 C15 C13 114.9(7) . 2_675 ? N2 C15 H15A 108.5 . . ? C13 C15 H15A 108.5 2_675 . ? N2 C15 H15B 108.5 . . ? C13 C15 H15B 108.5 2_675 . ? H15A C15 H15B 107.5 . . ? C17 C16 N4 113.1(9) . . ? C17 C16 H16A 109.0 . . ? N4 C16 H16A 109.0 . . ? C17 C16 H16B 109.0 . . ? N4 C16 H16B 109.0 . . ? H16A C16 H16B 107.8 . . ? N5 C17 C16 113.5(9) . . ? N5 C17 H17A 108.9 . . ? C16 C17 H17A 108.9 . . ? N5 C17 H17B 108.9 . . ? C16 C17 H17B 108.9 . . ? H17A C17 H17B 107.7 . . ? C19 C18 N5 114.1(9) . . ? C19 C18 H18A 108.7 . . ? N5 C18 H18A 108.7 . . ? C19 C18 H18B 108.7 . . ? N5 C18 H18B 108.7 . . ? H18A C18 H18B 107.6 . . ? N6 C19 C18 111.1(10) . . ? N6 C19 H19A 109.4 . . ? C18 C19 H19A 109.4 . . ? N6 C19 H19B 109.4 . . ? C18 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C21 C20 N6 112.1(10) . . ? C21 C20 H20A 109.2 . . ? N6 C20 H20A 109.2 . . ? C21 C20 H20B 109.2 . . ? N6 C20 H20B 109.2 . . ? H20A C20 H20B 107.9 . . ? N4 C21 C20 110.5(10) . . ? N4 C21 H21A 109.5 . . ? C20 C21 H21A 109.5 . . ? N4 C21 H21B 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 108.1 . . ? N4 C22 C23 113.5(8) . . ? N4 C22 H22A 108.9 . . ? C23 C22 H22A 108.9 . . ? N4 C22 H22B 108.9 . . ? C23 C22 H22B 108.9 . . ? H22A C22 H22B 107.7 . . ? C29 C23 C24 119.1(8) . . ? C29 C23 C22 120.2(8) . . ? C24 C23 C22 120.2(8) . . ? C25 C24 C23 121.2(9) . . ? C25 C24 H24 119.4 . . ? C23 C24 H24 119.4 . . ? C24 C25 C27 118.7(8) . . ? C24 C25 C26 120.8(10) . . ? C27 C25 C26 120.5(10) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C25 122.4(8) . . ? C28 C27 H27 118.8 . . ? C25 C27 H27 118.8 . . ? C27 C28 C29 118.1(8) . . ? C27 C28 C30 121.1(8) . 2_666 ? C29 C28 C30 120.8(7) . 2_666 ? O2 C29 C23 119.4(7) . . ? O2 C29 C28 120.1(7) . . ? C23 C29 C28 120.6(7) . . ? N5 C30 C28 116.2(8) . 2_666 ? N5 C30 H30A 108.2 . . ? C28 C30 H30A 108.2 2_666 . ? N5 C30 H30B 108.2 . . ? C28 C30 H30B 108.2 2_666 . ? H30A C30 H30B 107.4 . . ? O3' Cl1 O6 112.8(10) . . ? O3' Cl1 O4 108.0(11) . . ? O6 Cl1 O4 110.6(7) . . ? O3' Cl1 O6' 110.8(7) . . ? O6 Cl1 O6' 34.0(8) . . ? O4 Cl1 O6' 136.2(10) . . ? O3' Cl1 O5 104.1(11) . . ? O6 Cl1 O5 111.0(7) . . ? O4 Cl1 O5 110.2(7) . . ? O6' Cl1 O5 79.3(9) . . ? O3' Cl1 O5' 110.9(6) . . ? O6 Cl1 O5' 131.4(10) . . ? O4 Cl1 O5' 74.1(9) . . ? O6' Cl1 O5' 109.2(7) . . ? O5 Cl1 O5' 36.5(8) . . ? O3' Cl1 O4' 109.6(7) . . ? O6 Cl1 O4' 76.2(9) . . ? O4 Cl1 O4' 37.6(9) . . ? O6' Cl1 O4' 108.3(7) . . ? O5 Cl1 O4' 139.3(11) . . ? O5' Cl1 O4' 108.0(7) . . ? O3' Cl1 O3 5.1(12) . . ? O6 Cl1 O3 108.2(7) . . ? O4 Cl1 O3 108.5(8) . . ? O6' Cl1 O3 108.4(12) . . ? O5 Cl1 O3 108.3(7) . . ? O5' Cl1 O3 116.0(12) . . ? O4' Cl1 O3 106.8(14) . . ? O7 Cl2 O10 115.6(7) . . ? O7 Cl2 O8' 150.3(12) . . ? O10 Cl2 O8' 77.5(12) . . ? O7 Cl2 O7' 50.2(10) . . ? O10 Cl2 O7' 81.0(11) . . ? O8' Cl2 O7' 111.4(8) . . ? O7 Cl2 O9 110.3(7) . . ? O10 Cl2 O9 111.5(7) . . ? O8' Cl2 O9 86.6(12) . . ? O7' Cl2 O9 160.4(11) . . ? O7 Cl2 O9' 65.8(10) . . ? O10 Cl2 O9' 162.6(10) . . ? O8' Cl2 O9' 110.0(8) . . ? O7' Cl2 O9' 109.3(8) . . ? O9 Cl2 O9' 55.0(10) . . ? O7 Cl2 O10' 98.6(11) . . ? O10 Cl2 O10' 56.1(10) . . ? O8' Cl2 O10' 110.3(8) . . ? O7' Cl2 O10' 109.0(8) . . ? O9 Cl2 O10' 69.5(10) . . ? O9' Cl2 O10' 106.6(8) . . ? O7 Cl2 O8 108.3(6) . . ? O10 Cl2 O8 105.6(6) . . ? O8' Cl2 O8 42.3(11) . . ? O7' Cl2 O8 85.1(10) . . ? O9 Cl2 O8 104.8(6) . . ? O9' Cl2 O8 89.6(10) . . ? O10' Cl2 O8 152.6(10) . . ? 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 O1 Cu1 O1 C14 -176.3(9) 2_675 . . . ? N2 Cu1 O1 C14 -114.2(10) . . . . ? N1 Cu1 O1 C14 -10.0(8) . . . . ? N3 Cu1 O1 C14 75.5(8) . . . . ? Cu1 Cu1 O1 C14 -176.3(9) 2_675 . . . ? O1 Cu1 O1 Cu1 -0.001(1) 2_675 . . 2_675 ? N2 Cu1 O1 Cu1 62.1(10) . . . 2_675 ? N1 Cu1 O1 Cu1 166.4(3) . . . 2_675 ? N3 Cu1 O1 Cu1 -108.2(3) . . . 2_675 ? O2 Cu2 O2 C29 177.0(9) 2_666 . . . ? N4 Cu2 O2 C29 -19.0(8) . . . . ? N5 Cu2 O2 C29 -124.2(11) . . . . ? N6 Cu2 O2 C29 64.6(8) . . . . ? Cu2 Cu2 O2 C29 177.0(9) 2_666 . . . ? O2 Cu2 O2 Cu2 0.000(1) 2_666 . . 2_666 ? N4 Cu2 O2 Cu2 164.0(4) . . . 2_666 ? N5 Cu2 O2 Cu2 58.7(12) . . . 2_666 ? N6 Cu2 O2 Cu2 -112.4(4) . . . 2_666 ? O1 Cu1 N1 C1 -153.2(8) . . . . ? O1 Cu1 N1 C1 -95.9(12) 2_675 . . . ? N2 Cu1 N1 C1 10.2(9) . . . . ? N3 Cu1 N1 C1 94.1(9) . . . . ? Cu1 Cu1 N1 C1 -141.9(7) 2_675 . . . ? O1 Cu1 N1 C7 -31.5(6) . . . . ? O1 Cu1 N1 C7 25.9(13) 2_675 . . . ? N2 Cu1 N1 C7 131.9(6) . . . . ? N3 Cu1 N1 C7 -144.2(6) . . . . ? Cu1 Cu1 N1 C7 -20.1(8) 2_675 . . . ? O1 Cu1 N1 C6 89.2(6) . . . . ? O1 Cu1 N1 C6 146.6(9) 2_675 . . . ? N2 Cu1 N1 C6 -107.4(6) . . . . ? N3 Cu1 N1 C6 -23.4(6) . . . . ? Cu1 Cu1 N1 C6 100.6(6) 2_675 . . . ? O1 Cu1 N2 C3 -161.8(8) . . . . ? O1 Cu1 N2 C3 -102.0(7) 2_675 . . . ? N1 Cu1 N2 C3 93.2(7) . . . . ? N3 Cu1 N2 C3 9.3(7) . . . . ? Cu1 Cu1 N2 C3 -114.5(7) 2_675 . . . ? O1 Cu1 N2 C15 -34.6(12) . . . . ? O1 Cu1 N2 C15 25.1(6) 2_675 . . . ? N1 Cu1 N2 C15 -139.6(6) . . . . ? N3 Cu1 N2 C15 136.4(6) . . . . ? Cu1 Cu1 N2 C15 12.6(7) 2_675 . . . ? O1 Cu1 N2 C2 80.2(11) . . . . ? O1 Cu1 N2 C2 139.9(7) 2_675 . . . ? N1 Cu1 N2 C2 -24.8(7) . . . . ? N3 Cu1 N2 C2 -108.8(7) . . . . ? Cu1 Cu1 N2 C2 127.4(6) 2_675 . . . ? O1 Cu1 N3 C5 -87.7(9) . . . . ? O1 Cu1 N3 C5 -172.2(8) 2_675 . . . ? N2 Cu1 N3 C5 95.2(9) . . . . ? N1 Cu1 N3 C5 4.9(9) . . . . ? Cu1 Cu1 N3 C5 -130.2(8) 2_675 . . . ? O1 Cu1 N3 C4 154.1(7) . . . . ? O1 Cu1 N3 C4 69.6(8) 2_675 . . . ? N2 Cu1 N3 C4 -23.0(8) . . . . ? N1 Cu1 N3 C4 -113.3(8) . . . . ? Cu1 Cu1 N3 C4 111.5(8) 2_675 . . . ? O2 Cu2 N4 C21 166.4(9) 2_666 . . . ? O2 Cu2 N4 C21 104.1(8) . . . . ? N5 Cu2 N4 C21 -90.1(8) . . . . ? N6 Cu2 N4 C21 -5.0(8) . . . . ? Cu2 Cu2 N4 C21 117.5(7) 2_666 . . . ? O2 Cu2 N4 C22 37.6(13) 2_666 . . . ? O2 Cu2 N4 C22 -24.7(7) . . . . ? N5 Cu2 N4 C22 141.1(7) . . . . ? N6 Cu2 N4 C22 -133.8(7) . . . . ? Cu2 Cu2 N4 C22 -11.4(8) 2_666 . . . ? O2 Cu2 N4 C16 -75.3(11) 2_666 . . . ? O2 Cu2 N4 C16 -137.6(7) . . . . ? N5 Cu2 N4 C16 28.2(7) . . . . ? N6 Cu2 N4 C16 113.3(7) . . . . ? Cu2 Cu2 N4 C16 -124.3(7) 2_666 . . . ? O2 Cu2 N5 C17 152.5(8) 2_666 . . . ? O2 Cu2 N5 C17 95.6(12) . . . . ? N4 Cu2 N5 C17 -10.2(8) . . . . ? N6 Cu2 N5 C17 -92.7(8) . . . . ? Cu2 Cu2 N5 C17 141.9(7) 2_666 . . . ? O2 Cu2 N5 C30 31.1(6) 2_666 . . . ? O2 Cu2 N5 C30 -25.8(14) . . . . ? N4 Cu2 N5 C30 -131.6(7) . . . . ? N6 Cu2 N5 C30 145.9(7) . . . . ? Cu2 Cu2 N5 C30 20.5(8) 2_666 . . . ? O2 Cu2 N5 C18 -89.8(6) 2_666 . . . ? O2 Cu2 N5 C18 -146.7(10) . . . . ? N4 Cu2 N5 C18 107.5(6) . . . . ? N6 Cu2 N5 C18 24.9(6) . . . . ? Cu2 Cu2 N5 C18 -100.5(6) 2_666 . . . ? O2 Cu2 N6 C19 88.0(9) 2_666 . . . ? O2 Cu2 N6 C19 173.2(9) . . . . ? N4 Cu2 N6 C19 -94.8(9) . . . . ? N5 Cu2 N6 C19 -4.6(9) . . . . ? Cu2 Cu2 N6 C19 131.7(8) 2_666 . . . ? O2 Cu2 N6 C20 -151.5(6) 2_666 . . . ? O2 Cu2 N6 C20 -66.3(7) . . . . ? N4 Cu2 N6 C20 25.6(6) . . . . ? N5 Cu2 N6 C20 115.9(7) . . . . ? Cu2 Cu2 N6 C20 -107.8(6) 2_666 . . . ? C7 N1 C1 C2 -112.6(12) . . . . ? C6 N1 C1 C2 123.6(13) . . . . ? Cu1 N1 C1 C2 8.5(15) . . . . ? N1 C1 C2 N2 -32.0(18) . . . . ? C3 N2 C2 C1 -84.3(14) . . . . ? C15 N2 C2 C1 153.9(11) . . . . ? Cu1 N2 C2 C1 36.8(14) . . . . ? C15 N2 C3 C4 -119.2(12) . . . . ? C2 N2 C3 C4 121.2(13) . . . . ? Cu1 N2 C3 C4 7.7(14) . . . . ? C5 N3 C4 C3 -83.8(15) . . . . ? Cu1 N3 C4 C3 33.7(15) . . . . ? N2 C3 C4 N3 -30.3(19) . . . . ? C4 N3 C5 C6 128.3(13) . . . . ? Cu1 N3 C5 C6 15.7(15) . . . . ? C1 N1 C6 C5 -75.7(14) . . . . ? C7 N1 C6 C5 160.8(11) . . . . ? Cu1 N1 C6 C5 40.9(13) . . . . ? N3 C5 C6 N1 -38.4(18) . . . . ? C1 N1 C7 C8 -177.3(9) . . . . ? C6 N1 C7 C8 -54.6(11) . . . . ? Cu1 N1 C7 C8 62.7(9) . . . . ? N1 C7 C8 C9 131.7(9) . . . . ? N1 C7 C8 C14 -52.7(12) . . . . ? C14 C8 C9 C10 -2.1(13) . . . . ? C7 C8 C9 C10 173.6(9) . . . . ? C8 C9 C10 C12 2.2(14) . . . . ? C8 C9 C10 C11 -176.5(9) . . . . ? C9 C10 C12 C13 -0.3(14) . . . . ? C11 C10 C12 C13 178.5(9) . . . . ? C10 C12 C13 C14 -1.7(13) . . . . ? C10 C12 C13 C15 173.4(8) . . . 2_675 ? Cu1 O1 C14 C13 -154.3(6) . . . . ? Cu1 O1 C14 C13 30.3(11) 2_675 . . . ? Cu1 O1 C14 C8 25.5(12) . . . . ? Cu1 O1 C14 C8 -150.0(6) 2_675 . . . ? C12 C13 C14 O1 -178.5(8) . . . . ? C15 C13 C14 O1 6.5(12) 2_675 . . . ? C12 C13 C14 C8 1.8(12) . . . . ? C15 C13 C14 C8 -173.3(8) 2_675 . . . ? C9 C8 C14 O1 -179.7(8) . . . . ? C7 C8 C14 O1 4.5(13) . . . . ? C9 C8 C14 C13 0.0(12) . . . . ? C7 C8 C14 C13 -175.7(8) . . . . ? C3 N2 C15 C13 68.1(10) . . . 2_675 ? C2 N2 C15 C13 -171.4(8) . . . 2_675 ? Cu1 N2 C15 C13 -60.5(8) . . . 2_675 ? C21 N4 C16 C17 81.6(14) . . . . ? C22 N4 C16 C17 -158.7(11) . . . . ? Cu2 N4 C16 C17 -42.1(13) . . . . ? C30 N5 C17 C16 108.7(12) . . . . ? C18 N5 C17 C16 -125.4(13) . . . . ? Cu2 N5 C17 C16 -12.0(14) . . . . ? N4 C16 C17 N5 38.4(17) . . . . ? C17 N5 C18 C19 70.4(14) . . . . ? C30 N5 C18 C19 -164.2(10) . . . . ? Cu2 N5 C18 C19 -44.7(12) . . . . ? C20 N6 C19 C18 -129.1(13) . . . . ? Cu2 N6 C19 C18 -18.7(15) . . . . ? N5 C18 C19 N6 43.2(17) . . . . ? C19 N6 C20 C21 71.7(13) . . . . ? Cu2 N6 C20 C21 -43.6(11) . . . . ? C22 N4 C21 C20 110.3(11) . . . . ? C16 N4 C21 C20 -132.5(11) . . . . ? Cu2 N4 C21 C20 -19.0(13) . . . . ? N6 C20 C21 N4 44.2(14) . . . . ? C21 N4 C22 C23 -71.5(11) . . . . ? C16 N4 C22 C23 169.8(9) . . . . ? Cu2 N4 C22 C23 60.6(9) . . . . ? N4 C22 C23 C29 -58.6(12) . . . . ? N4 C22 C23 C24 130.2(9) . . . . ? C29 C23 C24 C25 -1.2(14) . . . . ? C22 C23 C24 C25 170.2(9) . . . . ? C23 C24 C25 C27 0.6(14) . . . . ? C23 C24 C25 C26 179.9(9) . . . . ? C24 C25 C27 C28 0.3(14) . . . . ? C26 C25 C27 C28 -179.0(9) . . . . ? C25 C27 C28 C29 -0.6(13) . . . . ? C25 C27 C28 C30 176.2(8) . . . 2_666 ? Cu2 O2 C29 C23 -155.2(6) 2_666 . . . ? Cu2 O2 C29 C23 28.6(11) . . . . ? Cu2 O2 C29 C28 25.5(12) 2_666 . . . ? Cu2 O2 C29 C28 -150.8(6) . . . . ? C24 C23 C29 O2 -178.5(8) . . . . ? C22 C23 C29 O2 10.1(13) . . . . ? C24 C23 C29 C28 0.8(13) . . . . ? C22 C23 C29 C28 -170.5(9) . . . . ? C27 C28 C29 O2 179.4(7) . . . . ? C30 C28 C29 O2 2.5(12) 2_666 . . . ? C27 C28 C29 C23 0.0(12) . . . . ? C30 C28 C29 C23 -176.8(8) 2_666 . . . ? C17 N5 C30 C28 179.5(8) . . . 2_666 ? C18 N5 C30 C28 54.5(11) . . . 2_666 ? Cu2 N5 C30 C28 -61.6(9) . . . 2_666 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.081 _refine_diff_density_min -0.625 _refine_diff_density_rms 0.115 # Attachment 'complex 2.cif' data_60625a _database_code_depnum_ccdc_archive 'CCDC 614211' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H44 Cl2 N6 O10 Zn2' _chemical_formula_weight 850.35 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' O O 0.0106 0.0060 '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' Zn Zn 0.2839 1.4301 '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 9.4956(13) _cell_length_b 10.7621(14) _cell_length_c 17.158(2) _cell_angle_alpha 86.368(2) _cell_angle_beta 85.878(2) _cell_angle_gamma 88.869(2) _cell_volume 1745.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 2926 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 24.56 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.618 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 1.592 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.805837 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9548 _diffrn_reflns_av_R_equivalents 0.0164 _diffrn_reflns_av_sigmaI/netI 0.0340 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 25.02 _reflns_number_total 6086 _reflns_number_gt 4535 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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. ; _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^)+(0.0943P)^2^+1.9808P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6086 _refine_ls_number_parameters 525 _refine_ls_number_restraints 202 _refine_ls_R_factor_all 0.0746 _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.1660 _refine_ls_wR_factor_gt 0.1522 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.138 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.57383(6) 0.88539(5) 0.03770(3) 0.0415(2) Uani 1 1 d . . . Zn2 Zn 0.60704(6) 0.42153(5) 0.45243(3) 0.0442(2) Uani 1 1 d . . . O1 O 0.4304(4) 1.0133(4) 0.0619(2) 0.0533(10) Uani 1 1 d . . . O2 O 0.4236(4) 0.5100(4) 0.4444(2) 0.0540(10) Uani 1 1 d . . . N1 N 0.6112(5) 0.8512(5) 0.1565(3) 0.0619(14) Uani 1 1 d . . . N2 N 0.7846(5) 0.8340(4) 0.0130(3) 0.0524(12) Uani 1 1 d . . . N3 N 0.5342(6) 0.6984(5) 0.0398(3) 0.0680(15) Uani 1 1 d . . . H3 H 0.4507 0.6859 0.0187 0.082 Uiso 1 1 calc R . . N4 N 0.5541(6) 0.2934(5) 0.3716(3) 0.0608(13) Uani 1 1 d . . . N5 N 0.7416(5) 0.2809(4) 0.4969(3) 0.0590(13) Uani 1 1 d . . . N6 N 0.7722(6) 0.4658(5) 0.3719(4) 0.0776(17) Uani 1 1 d D . . H6 H 0.7899 0.5487 0.3708 0.093 Uiso 1 1 calc R . . C1 C 0.7595(8) 0.8224(10) 0.1614(4) 0.115(4) Uani 1 1 d D . . H1A H 0.7705 0.7341 0.1751 0.138 Uiso 1 1 calc R . . H1B H 0.7942 0.8672 0.2033 0.138 Uiso 1 1 calc R . . C2 C 0.8465(7) 0.8536(10) 0.0892(4) 0.101(3) Uani 1 1 d D . . H2A H 0.9334 0.8050 0.0909 0.121 Uiso 1 1 calc R . . H2B H 0.8716 0.9406 0.0890 0.121 Uiso 1 1 calc R . . C3 C 0.7917(9) 0.7041(6) -0.0044(5) 0.093(3) Uani 1 1 d D . . H3A H 0.8389 0.6573 0.0366 0.111 Uiso 1 1 calc R . . H3B H 0.8485 0.6960 -0.0532 0.111 Uiso 1 1 calc R . . C4 C 0.6533(9) 0.6495(8) -0.0112(7) 0.127(4) Uani 1 1 d D . . H4A H 0.6613 0.5604 0.0005 0.153 Uiso 1 1 calc R . . H4B H 0.6296 0.6623 -0.0652 0.153 Uiso 1 1 calc R . . C5 C 0.5324(11) 0.6419(9) 0.1165(5) 0.118(4) Uani 1 1 d D . . H5A H 0.6172 0.5911 0.1216 0.142 Uiso 1 1 calc R . . H5B H 0.4518 0.5875 0.1254 0.142 Uiso 1 1 calc R . . C6 C 0.5244(11) 0.7356(6) 0.1771(5) 0.112(4) Uani 1 1 d D . . H6A H 0.5554 0.6959 0.2254 0.135 Uiso 1 1 calc R . . H6B H 0.4265 0.7608 0.1869 0.135 Uiso 1 1 calc R . . C7 C 0.5630(6) 0.9580(6) 0.2041(3) 0.0600(16) Uani 1 1 d . . . H7A H 0.6205 1.0294 0.1869 0.072 Uiso 1 1 calc R . . H7B H 0.5801 0.9364 0.2584 0.072 Uiso 1 1 calc R . . C8 C 0.4108(6) 0.9957(5) 0.2001(3) 0.0472(13) Uani 1 1 d . . . C9 C 0.3256(6) 1.0098(5) 0.2691(3) 0.0537(14) Uani 1 1 d . . . H9 H 0.3625 0.9882 0.3169 0.064 Uiso 1 1 calc R . . C10 C 0.1877(6) 1.0550(5) 0.2684(3) 0.0544(14) Uani 1 1 d . . . C11 C 0.1010(8) 1.0741(7) 0.3444(4) 0.081(2) Uani 1 1 d . . . H11A H 0.0336 1.1405 0.3363 0.121 Uiso 1 1 calc R . . H11B H 0.1623 1.0950 0.3836 0.121 Uiso 1 1 calc R . . H11C H 0.0522 0.9988 0.3615 0.121 Uiso 1 1 calc R . . C12 C 0.1339(6) 1.0843(5) 0.1970(3) 0.0536(14) Uani 1 1 d . . . H12 H 0.0421 1.1159 0.1958 0.064 Uiso 1 1 calc R . . C13 C 0.2127(6) 1.0681(5) 0.1263(3) 0.0477(13) Uani 1 1 d . . . C14 C 0.3518(5) 1.0261(5) 0.1288(3) 0.0430(12) Uani 1 1 d . . . C15 C 0.8565(6) 0.9157(6) -0.0495(3) 0.0535(14) Uani 1 1 d . . . H15A H 0.9514 0.8830 -0.0600 0.064 Uiso 1 1 calc R . . H15B H 0.8651 0.9974 -0.0296 0.064 Uiso 1 1 calc R . . C16 C 0.5873(9) 0.1717(6) 0.4144(6) 0.095(3) Uani 1 1 d D . . H16A H 0.5099 0.1517 0.4529 0.114 Uiso 1 1 calc R . . H16B H 0.5929 0.1071 0.3773 0.114 Uiso 1 1 calc R . . C17 C 0.7209(10) 0.1694(7) 0.4549(5) 0.102(3) Uani 1 1 d D . . H17A H 0.7212 0.0973 0.4918 0.122 Uiso 1 1 calc R . . H17B H 0.7998 0.1600 0.4165 0.122 Uiso 1 1 calc R . . C18 C 0.8852(7) 0.3383(10) 0.4723(4) 0.100(3) Uani 1 1 d . . . H18A H 0.9029 0.4023 0.5076 0.120 Uiso 1 1 calc R . . H18B H 0.9580 0.2744 0.4776 0.120 Uiso 1 1 calc R . . C19 C 0.8965(8) 0.3946(8) 0.3900(6) 0.111(3) Uani 1 1 d D . . H19A H 0.9780 0.4481 0.3828 0.133 Uiso 1 1 calc R . . H19B H 0.9107 0.3287 0.3540 0.133 Uiso 1 1 calc R . . C20 C 0.7099(11) 0.4333(8) 0.2944(4) 0.103(3) Uani 1 1 d D . . H20A H 0.6418 0.4973 0.2797 0.124 Uiso 1 1 calc R . . H20B H 0.7852 0.4328 0.2532 0.124 Uiso 1 1 calc R . . C21 C 0.6403(8) 0.3108(8) 0.3012(4) 0.087(2) Uani 1 1 d D . . H21A H 0.5829 0.3044 0.2572 0.105 Uiso 1 1 calc R . . H21B H 0.7118 0.2453 0.2992 0.105 Uiso 1 1 calc R . . C22 C 0.4008(7) 0.2966(6) 0.3575(4) 0.0638(17) Uani 1 1 d . . . H22A H 0.3485 0.2642 0.4048 0.077 Uiso 1 1 calc R . . H22B H 0.3859 0.2408 0.3167 0.077 Uiso 1 1 calc R . . C23 C 0.3388(6) 0.4236(5) 0.3339(3) 0.0526(14) Uani 1 1 d . . . C24 C 0.2583(6) 0.4386(7) 0.2686(3) 0.0617(16) Uani 1 1 d . . . H24 H 0.2537 0.3732 0.2361 0.074 Uiso 1 1 calc R . . C25 C 0.1859(6) 0.5477(7) 0.2514(4) 0.0641(17) Uani 1 1 d . . . C26 C 0.0983(9) 0.5624(10) 0.1808(4) 0.100(3) Uani 1 1 d . . . H26A H 0.0229 0.6212 0.1906 0.150 Uiso 1 1 calc R . . H26B H 0.0597 0.4834 0.1714 0.150 Uiso 1 1 calc R . . H26C H 0.1570 0.5917 0.1358 0.150 Uiso 1 1 calc R . . C27 C 0.1896(6) 0.6427(6) 0.3025(4) 0.0599(16) Uani 1 1 d . . . H27 H 0.1366 0.7149 0.2930 0.072 Uiso 1 1 calc R . . C28 C 0.2702(6) 0.6333(5) 0.3676(3) 0.0504(13) Uani 1 1 d . . . C29 C 0.3451(5) 0.5216(5) 0.3829(3) 0.0463(13) Uani 1 1 d . . . C30 C 0.7179(7) 0.2571(5) 0.5837(4) 0.0626(16) Uani 1 1 d . . . H30A H 0.7854 0.1938 0.6004 0.075 Uiso 1 1 calc R . . H30B H 0.6244 0.2229 0.5949 0.075 Uiso 1 1 calc R . . Cl1 Cl 0.77341(17) 0.29346(15) 0.08128(9) 0.0645(4) Uani 1 1 d D . . Cl2 Cl 0.76744(19) 0.80424(17) 0.40240(11) 0.0727(5) Uani 1 1 d D . . O3 O 0.6255(9) 0.3297(17) 0.0968(11) 0.135(11) Uani 0.50 1 d PDU A 1 O4 O 0.8585(13) 0.3922(10) 0.1016(8) 0.117(4) Uani 0.50 1 d PDU A 1 O5 O 0.7981(15) 0.1842(9) 0.1299(7) 0.104(4) Uani 0.50 1 d PDU A 1 O6 O 0.7963(13) 0.2721(13) 0.0009(4) 0.098(4) Uani 0.50 1 d PDU A 1 O3' O 0.6357(9) 0.3374(13) 0.1033(8) 0.079(6) Uani 0.50 1 d PDU A 2 O4' O 0.8573(16) 0.3973(12) 0.0461(10) 0.180(8) Uani 0.50 1 d PDU A 2 O5' O 0.8415(14) 0.2411(14) 0.1469(6) 0.116(5) Uani 0.50 1 d PDU A 2 O6' O 0.7679(16) 0.2039(13) 0.0228(8) 0.134(6) Uani 0.50 1 d PDU A 2 O7 O 0.6397(8) 0.7471(10) 0.3940(7) 0.111(4) Uani 0.50 1 d PDU B 1 O8 O 0.7748(11) 0.9215(7) 0.3505(5) 0.092(3) Uani 0.50 1 d PDU B 1 O9 O 0.8846(9) 0.7300(9) 0.3730(7) 0.098(4) Uani 0.50 1 d PDU B 1 O10 O 0.7922(13) 0.8423(11) 0.4776(4) 0.120(4) Uani 0.50 1 d PDU B 1 O7' O 0.6357(11) 0.8637(14) 0.3985(9) 0.150(5) Uani 0.50 1 d PDU B 2 O8' O 0.8728(17) 0.8899(15) 0.4211(13) 0.279(13) Uani 0.50 1 d PDU B 2 O9' O 0.8133(18) 0.7421(14) 0.3342(6) 0.161(7) Uani 0.50 1 d PDU B 2 O10' O 0.7604(17) 0.7066(12) 0.4672(7) 0.162(6) Uani 0.50 1 d PDU B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0377(3) 0.0426(4) 0.0435(4) 0.0009(3) -0.0039(2) 0.0107(2) Zn2 0.0486(4) 0.0409(4) 0.0435(4) -0.0113(3) -0.0022(3) 0.0144(3) O1 0.052(2) 0.063(2) 0.042(2) 0.0028(17) 0.0028(17) 0.0288(18) O2 0.061(2) 0.057(2) 0.047(2) -0.0203(18) -0.0181(18) 0.0267(19) N1 0.059(3) 0.083(4) 0.044(3) -0.007(2) -0.008(2) 0.032(3) N2 0.042(3) 0.057(3) 0.056(3) 0.005(2) -0.002(2) 0.015(2) N3 0.067(3) 0.054(3) 0.084(4) 0.010(3) -0.021(3) -0.006(3) N4 0.074(3) 0.058(3) 0.053(3) -0.025(2) -0.010(2) 0.024(3) N5 0.071(3) 0.049(3) 0.057(3) -0.015(2) -0.011(2) 0.026(2) N6 0.076(4) 0.056(3) 0.096(5) -0.007(3) 0.029(3) 0.008(3) C1 0.084(6) 0.195(10) 0.075(5) -0.059(6) -0.037(4) 0.074(6) C2 0.043(4) 0.176(9) 0.082(5) 0.044(6) -0.028(4) -0.017(5) C3 0.109(6) 0.059(4) 0.101(6) 0.004(4) 0.040(5) 0.028(4) C4 0.088(6) 0.090(6) 0.218(12) -0.084(7) -0.057(7) 0.038(5) C5 0.131(8) 0.119(8) 0.106(7) 0.040(6) -0.037(6) -0.056(7) C6 0.176(9) 0.055(4) 0.087(6) 0.033(4) 0.070(6) 0.056(5) C7 0.058(4) 0.082(4) 0.042(3) -0.012(3) -0.011(3) 0.016(3) C8 0.048(3) 0.045(3) 0.048(3) -0.004(2) -0.002(2) 0.006(2) C9 0.072(4) 0.047(3) 0.041(3) -0.002(2) 0.002(3) 0.007(3) C10 0.056(3) 0.052(3) 0.054(3) -0.005(3) 0.011(3) 0.006(3) C11 0.087(5) 0.093(5) 0.060(4) -0.009(4) 0.018(4) 0.018(4) C12 0.047(3) 0.054(3) 0.058(4) -0.011(3) 0.007(3) 0.007(3) C13 0.043(3) 0.048(3) 0.051(3) 0.002(2) 0.000(2) 0.004(2) C14 0.047(3) 0.040(3) 0.042(3) -0.003(2) 0.004(2) 0.008(2) C15 0.037(3) 0.067(4) 0.055(3) -0.003(3) -0.001(2) 0.006(3) C16 0.104(6) 0.041(4) 0.147(8) -0.027(4) -0.045(6) 0.016(4) C17 0.169(9) 0.051(4) 0.089(6) -0.019(4) -0.031(6) 0.042(5) C18 0.043(4) 0.195(10) 0.064(5) -0.037(5) 0.000(3) 0.036(5) C19 0.078(6) 0.085(6) 0.162(10) -0.006(6) 0.038(6) 0.008(5) C20 0.156(9) 0.099(6) 0.050(4) -0.018(4) 0.028(5) 0.016(6) C21 0.084(5) 0.116(7) 0.062(4) -0.026(4) -0.006(4) 0.028(5) C22 0.082(4) 0.054(4) 0.060(4) -0.025(3) -0.021(3) 0.009(3) C23 0.056(3) 0.059(3) 0.044(3) -0.010(3) -0.008(3) 0.005(3) C24 0.055(4) 0.083(5) 0.049(3) -0.018(3) -0.006(3) -0.003(3) C25 0.047(3) 0.096(5) 0.049(3) -0.003(3) -0.006(3) 0.000(3) C26 0.089(6) 0.153(8) 0.059(4) 0.001(5) -0.027(4) 0.014(5) C27 0.046(3) 0.074(4) 0.057(4) 0.008(3) -0.005(3) 0.014(3) C28 0.046(3) 0.058(3) 0.046(3) -0.001(3) -0.003(2) 0.009(3) C29 0.041(3) 0.058(3) 0.040(3) -0.010(2) -0.005(2) 0.011(2) C30 0.073(4) 0.047(3) 0.067(4) 0.003(3) -0.014(3) 0.019(3) Cl1 0.0632(9) 0.0692(10) 0.0620(9) -0.0091(8) -0.0098(7) 0.0145(8) Cl2 0.0699(11) 0.0707(11) 0.0784(12) -0.0129(9) -0.0086(8) 0.0117(8) O3 0.128(14) 0.154(14) 0.126(14) -0.034(9) -0.012(9) 0.026(9) O4 0.107(7) 0.126(8) 0.125(8) -0.039(7) -0.020(6) -0.046(6) O5 0.105(8) 0.084(7) 0.121(8) 0.014(6) -0.014(6) 0.027(6) O6 0.106(7) 0.130(8) 0.056(5) -0.018(6) 0.014(5) -0.014(7) O3' 0.061(7) 0.103(9) 0.076(8) -0.019(6) -0.017(5) 0.044(6) O4' 0.173(11) 0.165(11) 0.198(12) 0.018(9) -0.005(9) -0.021(9) O5' 0.116(9) 0.136(9) 0.098(8) -0.011(7) -0.023(6) 0.052(7) O6' 0.137(9) 0.131(9) 0.140(10) -0.056(8) -0.007(8) 0.015(8) O7 0.072(6) 0.102(7) 0.163(9) -0.013(7) -0.022(6) -0.014(6) O8 0.118(7) 0.073(6) 0.086(6) 0.001(5) -0.027(5) 0.002(5) O9 0.074(6) 0.089(6) 0.129(8) -0.026(6) 0.006(6) 0.021(5) O10 0.159(9) 0.127(8) 0.077(6) -0.022(6) -0.020(6) -0.010(7) O7' 0.138(9) 0.143(9) 0.168(10) -0.004(8) -0.018(8) 0.028(8) O8' 0.266(16) 0.276(16) 0.297(16) -0.018(10) -0.023(10) -0.027(10) O9' 0.199(11) 0.152(10) 0.130(9) -0.006(8) -0.005(8) 0.034(9) O10' 0.210(11) 0.142(9) 0.134(9) 0.006(8) -0.020(8) 0.011(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.959(3) . ? Zn1 O1 1.970(4) 2_675 ? Zn1 N3 2.053(5) . ? Zn1 N2 2.087(4) . ? Zn1 N1 2.103(5) . ? Zn1 Zn1 3.0733(11) 2_675 ? Zn2 O2 1.960(4) 2_666 ? Zn2 O2 1.978(4) . ? Zn2 N6 2.057(5) . ? Zn2 N5 2.103(5) . ? Zn2 N4 2.109(5) . ? Zn2 Zn2 3.0637(11) 2_666 ? O1 C14 1.337(6) . ? O1 Zn1 1.970(4) 2_675 ? O2 C29 1.334(6) . ? O2 Zn2 1.960(4) 2_666 ? N1 C1 1.444(8) . ? N1 C7 1.498(8) . ? N1 C6 1.514(10) . ? N2 C3 1.447(8) . ? N2 C15 1.479(7) . ? N2 C2 1.500(9) . ? N3 C5 1.414(9) . ? N3 C4 1.487(11) . ? N3 H3 0.9100 . ? N4 C21 1.413(9) . ? N4 C22 1.492(8) . ? N4 C16 1.499(9) . ? N5 C17 1.461(8) . ? N5 C30 1.497(8) . ? N5 C18 1.529(10) . ? N6 C19 1.437(8) . ? N6 C20 1.555(10) . ? N6 H6 0.9100 . ? C1 C2 1.464(8) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.466(8) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.491(8) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.498(8) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C14 1.399(7) . ? C8 C9 1.400(7) . ? C9 C10 1.389(8) . ? C9 H9 0.9300 . ? C10 C12 1.377(8) . ? C10 C11 1.515(8) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.397(8) . ? C12 H12 0.9300 . ? C13 C14 1.391(7) . ? C13 C15 1.514(8) 2_675 ? C15 C13 1.514(8) 2_675 ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C17 1.489(8) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C19 1.499(12) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.480(8) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.520(8) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C29 1.394(8) . ? C23 C24 1.400(8) . ? C24 C25 1.376(9) . ? C24 H24 0.9300 . ? C25 C27 1.391(9) . ? C25 C26 1.515(9) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.396(8) . ? C27 H27 0.9300 . ? C28 C29 1.404(7) . ? C28 C30 1.500(8) 2_666 ? C30 C28 1.500(8) 2_666 ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? Cl1 O6 1.414(7) . ? Cl1 O3' 1.416(6) . ? Cl1 O5' 1.418(7) . ? Cl1 O4 1.423(7) . ? Cl1 O5 1.424(7) . ? Cl1 O6' 1.439(7) . ? Cl1 O4' 1.459(8) . ? Cl1 O3 1.461(7) . ? Cl2 O7 1.392(6) . ? Cl2 O7' 1.398(8) . ? Cl2 O10 1.415(7) . ? Cl2 O9' 1.422(8) . ? Cl2 O9 1.437(6) . ? Cl2 O8' 1.440(8) . ? Cl2 O10' 1.479(8) . ? Cl2 O8 1.497(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O1 77.09(16) . 2_675 ? O1 Zn1 N3 124.3(2) . . ? O1 Zn1 N3 119.3(2) 2_675 . ? O1 Zn1 N2 150.08(19) . . ? O1 Zn1 N2 91.81(16) 2_675 . ? N3 Zn1 N2 85.5(2) . . ? O1 Zn1 N1 92.02(16) . . ? O1 Zn1 N1 155.2(2) 2_675 . ? N3 Zn1 N1 85.3(2) . . ? N2 Zn1 N1 86.73(18) . . ? O1 Zn1 Zn1 38.67(10) . 2_675 ? O1 Zn1 Zn1 38.41(10) 2_675 2_675 ? N3 Zn1 Zn1 132.28(15) . 2_675 ? N2 Zn1 Zn1 124.94(13) . 2_675 ? N1 Zn1 Zn1 127.18(14) . 2_675 ? O2 Zn2 O2 77.85(16) 2_666 . ? O2 Zn2 N6 125.0(2) 2_666 . ? O2 Zn2 N6 119.5(2) . . ? O2 Zn2 N5 91.36(16) 2_666 . ? O2 Zn2 N5 154.2(2) . . ? N6 Zn2 N5 85.9(2) . . ? O2 Zn2 N4 149.9(2) 2_666 . ? O2 Zn2 N4 91.38(17) . . ? N6 Zn2 N4 84.8(2) . . ? N5 Zn2 N4 86.40(19) . . ? O2 Zn2 Zn2 39.13(10) 2_666 2_666 ? O2 Zn2 Zn2 38.72(10) . 2_666 ? N6 Zn2 Zn2 133.25(15) . 2_666 ? N5 Zn2 Zn2 126.60(14) . 2_666 ? N4 Zn2 Zn2 124.71(14) . 2_666 ? C14 O1 Zn1 128.4(3) . . ? C14 O1 Zn1 128.6(3) . 2_675 ? Zn1 O1 Zn1 102.91(16) . 2_675 ? C29 O2 Zn2 130.0(3) . 2_666 ? C29 O2 Zn2 127.9(3) . . ? Zn2 O2 Zn2 102.15(16) 2_666 . ? C1 N1 C7 112.5(6) . . ? C1 N1 C6 110.3(7) . . ? C7 N1 C6 112.6(5) . . ? C1 N1 Zn1 108.0(4) . . ? C7 N1 Zn1 111.9(3) . . ? C6 N1 Zn1 100.9(5) . . ? C3 N2 C15 112.6(5) . . ? C3 N2 C2 111.3(6) . . ? C15 N2 C2 109.0(5) . . ? C3 N2 Zn1 109.0(4) . . ? C15 N2 Zn1 112.9(3) . . ? C2 N2 Zn1 101.5(4) . . ? C5 N3 C4 111.4(8) . . ? C5 N3 Zn1 111.8(5) . . ? C4 N3 Zn1 103.2(5) . . ? C5 N3 H3 110.1 . . ? C4 N3 H3 110.1 . . ? Zn1 N3 H3 110.1 . . ? C21 N4 C22 112.0(5) . . ? C21 N4 C16 111.3(6) . . ? C22 N4 C16 108.4(5) . . ? C21 N4 Zn2 110.2(5) . . ? C22 N4 Zn2 113.0(3) . . ? C16 N4 Zn2 101.4(4) . . ? C17 N5 C30 112.2(6) . . ? C17 N5 C18 111.0(6) . . ? C30 N5 C18 112.8(5) . . ? C17 N5 Zn2 107.5(4) . . ? C30 N5 Zn2 112.5(3) . . ? C18 N5 Zn2 100.1(4) . . ? C19 N6 C20 114.0(7) . . ? C19 N6 Zn2 110.5(5) . . ? C20 N6 Zn2 101.3(4) . . ? C19 N6 H6 110.2 . . ? C20 N6 H6 110.2 . . ? Zn2 N6 H6 110.2 . . ? N1 C1 C2 114.2(6) . . ? N1 C1 H1A 108.7 . . ? C2 C1 H1A 108.7 . . ? N1 C1 H1B 108.7 . . ? C2 C1 H1B 108.7 . . ? H1A C1 H1B 107.6 . . ? C1 C2 N2 117.7(6) . . ? C1 C2 H2A 107.9 . . ? N2 C2 H2A 107.9 . . ? C1 C2 H2B 107.9 . . ? N2 C2 H2B 107.9 . . ? H2A C2 H2B 107.2 . . ? N2 C3 C4 113.6(6) . . ? N2 C3 H3A 108.8 . . ? C4 C3 H3A 108.8 . . ? N2 C3 H3B 108.8 . . ? C4 C3 H3B 108.8 . . ? H3A C3 H3B 107.7 . . ? C3 C4 N3 116.4(7) . . ? C3 C4 H4A 108.2 . . ? N3 C4 H4A 108.2 . . ? C3 C4 H4B 108.2 . . ? N3 C4 H4B 108.2 . . ? H4A C4 H4B 107.4 . . ? N3 C5 C6 112.1(7) . . ? N3 C5 H5A 109.2 . . ? C6 C5 H5A 109.2 . . ? N3 C5 H5B 109.2 . . ? C6 C5 H5B 109.2 . . ? H5A C5 H5B 107.9 . . ? C5 C6 N1 115.2(6) . . ? C5 C6 H6A 108.5 . . ? N1 C6 H6A 108.5 . . ? C5 C6 H6B 108.5 . . ? N1 C6 H6B 108.5 . . ? H6A C6 H6B 107.5 . . ? N1 C7 C8 115.6(5) . . ? N1 C7 H7A 108.4 . . ? C8 C7 H7A 108.4 . . ? N1 C7 H7B 108.4 . . ? C8 C7 H7B 108.4 . . ? H7A C7 H7B 107.5 . . ? C14 C8 C9 117.9(5) . . ? C14 C8 C7 121.9(5) . . ? C9 C8 C7 120.0(5) . . ? C10 C9 C8 122.1(5) . . ? C10 C9 H9 119.0 . . ? C8 C9 H9 119.0 . . ? C12 C10 C9 118.2(5) . . ? C12 C10 C11 121.4(6) . . ? C9 C10 C11 120.5(6) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 C13 122.1(5) . . ? C10 C12 H12 119.0 . . ? C13 C12 H12 119.0 . . ? C14 C13 C12 118.5(5) . . ? C14 C13 C15 120.9(5) . 2_675 ? C12 C13 C15 120.4(5) . 2_675 ? O1 C14 C13 119.5(5) . . ? O1 C14 C8 119.3(4) . . ? C13 C14 C8 121.2(5) . . ? N2 C15 C13 116.8(5) . 2_675 ? N2 C15 H15A 108.1 . . ? C13 C15 H15A 108.1 2_675 . ? N2 C15 H15B 108.1 . . ? C13 C15 H15B 108.1 2_675 . ? H15A C15 H15B 107.3 . . ? C17 C16 N4 114.7(6) . . ? C17 C16 H16A 108.6 . . ? N4 C16 H16A 108.6 . . ? C17 C16 H16B 108.6 . . ? N4 C16 H16B 108.6 . . ? H16A C16 H16B 107.6 . . ? N5 C17 C16 113.8(6) . . ? N5 C17 H17A 108.8 . . ? C16 C17 H17A 108.8 . . ? N5 C17 H17B 108.8 . . ? C16 C17 H17B 108.8 . . ? H17A C17 H17B 107.7 . . ? C19 C18 N5 113.7(6) . . ? C19 C18 H18A 108.8 . . ? N5 C18 H18A 108.8 . . ? C19 C18 H18B 108.8 . . ? N5 C18 H18B 108.8 . . ? H18A C18 H18B 107.7 . . ? N6 C19 C18 111.8(6) . . ? N6 C19 H19A 109.2 . . ? C18 C19 H19A 109.2 . . ? N6 C19 H19B 109.2 . . ? C18 C19 H19B 109.2 . . ? H19A C19 H19B 107.9 . . ? C21 C20 N6 112.6(6) . . ? C21 C20 H20A 109.1 . . ? N6 C20 H20A 109.1 . . ? C21 C20 H20B 109.1 . . ? N6 C20 H20B 109.1 . . ? H20A C20 H20B 107.8 . . ? N4 C21 C20 112.1(6) . . ? N4 C21 H21A 109.2 . . ? C20 C21 H21A 109.2 . . ? N4 C21 H21B 109.2 . . ? C20 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? N4 C22 C23 116.0(5) . . ? N4 C22 H22A 108.3 . . ? C23 C22 H22A 108.3 . . ? N4 C22 H22B 108.3 . . ? C23 C22 H22B 108.3 . . ? H22A C22 H22B 107.4 . . ? C29 C23 C24 119.1(5) . . ? C29 C23 C22 120.1(5) . . ? C24 C23 C22 120.2(5) . . ? C25 C24 C23 121.7(6) . . ? C25 C24 H24 119.1 . . ? C23 C24 H24 119.1 . . ? C24 C25 C27 118.2(6) . . ? C24 C25 C26 121.1(7) . . ? C27 C25 C26 120.6(7) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 C28 122.3(6) . . ? C25 C27 H27 118.9 . . ? C28 C27 H27 118.9 . . ? C27 C28 C29 118.2(5) . . ? C27 C28 C30 120.2(5) . 2_666 ? C29 C28 C30 121.6(5) . 2_666 ? O2 C29 C23 120.0(5) . . ? O2 C29 C28 119.6(5) . . ? C23 C29 C28 120.5(5) . . ? N5 C30 C28 116.7(5) . 2_666 ? N5 C30 H30A 108.1 . . ? C28 C30 H30A 108.1 2_666 . ? N5 C30 H30B 108.1 . . ? C28 C30 H30B 108.1 2_666 . ? H30A C30 H30B 107.3 . . ? O6 Cl1 O3' 114.1(9) . . ? O6 Cl1 O5' 130.5(8) . . ? O3' Cl1 O5' 111.4(6) . . ? O6 Cl1 O4 111.0(6) . . ? O3' Cl1 O4 101.9(10) . . ? O5' Cl1 O4 76.7(8) . . ? O6 Cl1 O5 112.0(6) . . ? O3' Cl1 O5 107.0(9) . . ? O5' Cl1 O5 33.7(7) . . ? O4 Cl1 O5 110.2(6) . . ? O6 Cl1 O6' 34.4(7) . . ? O3' Cl1 O6' 110.2(7) . . ? O5' Cl1 O6' 110.5(6) . . ? O4 Cl1 O6' 140.5(8) . . ? O5 Cl1 O6' 82.0(8) . . ? O6 Cl1 O4' 73.9(8) . . ? O3' Cl1 O4' 109.1(7) . . ? O5' Cl1 O4' 108.4(7) . . ? O4 Cl1 O4' 38.5(7) . . ? O5 Cl1 O4' 136.4(9) . . ? O6' Cl1 O4' 107.1(7) . . ? O6 Cl1 O3 108.3(7) . . ? O3' Cl1 O3 6.9(12) . . ? O5' Cl1 O3 115.4(10) . . ? O4 Cl1 O3 108.0(7) . . ? O5 Cl1 O3 107.1(7) . . ? O6' Cl1 O3 103.3(11) . . ? O4' Cl1 O3 111.7(12) . . ? O7 Cl2 O7' 53.8(7) . . ? O7 Cl2 O10 117.4(6) . . ? O7' Cl2 O10 95.6(8) . . ? O7 Cl2 O9' 83.9(9) . . ? O7' Cl2 O9' 114.1(7) . . ? O10 Cl2 O9' 150.2(8) . . ? O7 Cl2 O9 111.1(6) . . ? O7' Cl2 O9 154.4(7) . . ? O10 Cl2 O9 110.0(6) . . ? O9' Cl2 O9 40.3(7) . . ? O7 Cl2 O8' 163.4(9) . . ? O7' Cl2 O8' 110.9(7) . . ? O10 Cl2 O8' 53.1(9) . . ? O9' Cl2 O8' 110.5(8) . . ? O9 Cl2 O8' 85.5(9) . . ? O7 Cl2 O10' 77.0(8) . . ? O7' Cl2 O10' 109.5(7) . . ? O10 Cl2 O10' 63.4(7) . . ? O9' Cl2 O10' 105.6(7) . . ? O9 Cl2 O10' 83.2(7) . . ? O8' Cl2 O10' 105.7(7) . . ? O7 Cl2 O8 108.6(5) . . ? O7' Cl2 O8 67.9(7) . . ? O10 Cl2 O8 104.7(5) . . ? O9' Cl2 O8 86.0(7) . . ? O9 Cl2 O8 104.1(5) . . ? O8' Cl2 O8 65.8(9) . . ? O10' Cl2 O8 167.8(7) . . ? 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 O1 Zn1 O1 C14 178.1(6) 2_675 . . . ? N3 Zn1 O1 C14 61.3(5) . . . . ? N2 Zn1 O1 C14 -111.4(5) . . . . ? N1 Zn1 O1 C14 -24.4(5) . . . . ? Zn1 Zn1 O1 C14 178.1(6) 2_675 . . . ? O1 Zn1 O1 Zn1 0.000(1) 2_675 . . 2_675 ? N3 Zn1 O1 Zn1 -116.8(2) . . . 2_675 ? N2 Zn1 O1 Zn1 70.5(4) . . . 2_675 ? N1 Zn1 O1 Zn1 157.5(2) . . . 2_675 ? O2 Zn2 O2 C29 178.2(6) 2_666 . . . ? N6 Zn2 O2 C29 54.7(5) . . . . ? N5 Zn2 O2 C29 -114.7(5) . . . . ? N4 Zn2 O2 C29 -30.1(5) . . . . ? Zn2 Zn2 O2 C29 178.2(6) 2_666 . . . ? O2 Zn2 O2 Zn2 0.0 2_666 . . 2_666 ? N6 Zn2 O2 Zn2 -123.5(2) . . . 2_666 ? N5 Zn2 O2 Zn2 67.1(4) . . . 2_666 ? N4 Zn2 O2 Zn2 151.7(2) . . . 2_666 ? O1 Zn1 N1 C1 -144.9(6) . . . . ? O1 Zn1 N1 C1 -82.1(7) 2_675 . . . ? N3 Zn1 N1 C1 90.9(6) . . . . ? N2 Zn1 N1 C1 5.2(6) . . . . ? Zn1 Zn1 N1 C1 -127.4(5) 2_675 . . . ? O1 Zn1 N1 C7 -20.6(4) . . . . ? O1 Zn1 N1 C7 42.3(6) 2_675 . . . ? N3 Zn1 N1 C7 -144.8(4) . . . . ? N2 Zn1 N1 C7 129.5(4) . . . . ? Zn1 Zn1 N1 C7 -3.1(5) 2_675 . . . ? O1 Zn1 N1 C6 99.4(4) . . . . ? O1 Zn1 N1 C6 162.2(4) 2_675 . . . ? N3 Zn1 N1 C6 -24.8(4) . . . . ? N2 Zn1 N1 C6 -110.5(4) . . . . ? Zn1 Zn1 N1 C6 116.9(4) 2_675 . . . ? O1 Zn1 N2 C3 -175.5(4) . . . . ? O1 Zn1 N2 C3 -108.7(5) 2_675 . . . ? N3 Zn1 N2 C3 10.6(5) . . . . ? N1 Zn1 N2 C3 96.1(5) . . . . ? Zn1 Zn1 N2 C3 -129.5(4) 2_675 . . . ? O1 Zn1 N2 C15 -49.6(6) . . . . ? O1 Zn1 N2 C15 17.3(4) 2_675 . . . ? N3 Zn1 N2 C15 136.5(4) . . . . ? N1 Zn1 N2 C15 -137.9(4) . . . . ? Zn1 Zn1 N2 C15 -3.6(5) 2_675 . . . ? O1 Zn1 N2 C2 67.0(6) . . . . ? O1 Zn1 N2 C2 133.8(5) 2_675 . . . ? N3 Zn1 N2 C2 -106.9(5) . . . . ? N1 Zn1 N2 C2 -21.4(5) . . . . ? Zn1 Zn1 N2 C2 112.9(4) 2_675 . . . ? O1 Zn1 N3 C5 -82.0(6) . . . . ? O1 Zn1 N3 C5 -176.1(6) 2_675 . . . ? N2 Zn1 N3 C5 94.3(6) . . . . ? N1 Zn1 N3 C5 7.3(6) . . . . ? Zn1 Zn1 N3 C5 -130.9(6) 2_675 . . . ? O1 Zn1 N3 C4 158.3(5) . . . . ? O1 Zn1 N3 C4 64.1(5) 2_675 . . . ? N2 Zn1 N3 C4 -25.4(5) . . . . ? N1 Zn1 N3 C4 -112.5(5) . . . . ? Zn1 Zn1 N3 C4 109.3(5) 2_675 . . . ? O2 Zn2 N4 C21 179.7(4) 2_666 . . . ? O2 Zn2 N4 C21 112.0(5) . . . . ? N6 Zn2 N4 C21 -7.6(5) . . . . ? N5 Zn2 N4 C21 -93.8(5) . . . . ? Zn2 Zn2 N4 C21 133.1(4) 2_666 . . . ? O2 Zn2 N4 C22 53.5(6) 2_666 . . . ? O2 Zn2 N4 C22 -14.3(4) . . . . ? N6 Zn2 N4 C22 -133.8(4) . . . . ? N5 Zn2 N4 C22 140.0(4) . . . . ? Zn2 Zn2 N4 C22 6.9(5) 2_666 . . . ? O2 Zn2 N4 C16 -62.3(6) 2_666 . . . ? O2 Zn2 N4 C16 -130.1(5) . . . . ? N6 Zn2 N4 C16 110.4(5) . . . . ? N5 Zn2 N4 C16 24.2(5) . . . . ? Zn2 Zn2 N4 C16 -108.9(4) 2_666 . . . ? O2 Zn2 N5 C17 145.7(5) 2_666 . . . ? O2 Zn2 N5 C17 81.4(6) . . . . ? N6 Zn2 N5 C17 -89.3(5) . . . . ? N4 Zn2 N5 C17 -4.3(5) . . . . ? Zn2 Zn2 N5 C17 127.3(5) 2_666 . . . ? O2 Zn2 N5 C30 21.6(4) 2_666 . . . ? O2 Zn2 N5 C30 -42.6(6) . . . . ? N6 Zn2 N5 C30 146.6(4) . . . . ? N4 Zn2 N5 C30 -128.4(4) . . . . ? Zn2 Zn2 N5 C30 3.2(5) 2_666 . . . ? O2 Zn2 N5 C18 -98.3(4) 2_666 . . . ? O2 Zn2 N5 C18 -162.6(4) . . . . ? N6 Zn2 N5 C18 26.7(4) . . . . ? N4 Zn2 N5 C18 111.7(4) . . . . ? Zn2 Zn2 N5 C18 -116.7(4) 2_666 . . . ? O2 Zn2 N6 C19 82.0(6) 2_666 . . . ? O2 Zn2 N6 C19 177.8(5) . . . . ? N5 Zn2 N6 C19 -6.8(6) . . . . ? N4 Zn2 N6 C19 -93.6(6) . . . . ? Zn2 Zn2 N6 C19 132.1(5) 2_666 . . . ? O2 Zn2 N6 C20 -156.9(4) 2_666 . . . ? O2 Zn2 N6 C20 -61.0(5) . . . . ? N5 Zn2 N6 C20 114.3(4) . . . . ? N4 Zn2 N6 C20 27.6(4) . . . . ? Zn2 Zn2 N6 C20 -106.7(4) 2_666 . . . ? C7 N1 C1 C2 -109.9(8) . . . . ? C6 N1 C1 C2 123.5(9) . . . . ? Zn1 N1 C1 C2 14.1(10) . . . . ? N1 C1 C2 N2 -37.0(13) . . . . ? C3 N2 C2 C1 -78.6(10) . . . . ? C15 N2 C2 C1 156.6(8) . . . . ? Zn1 N2 C2 C1 37.2(9) . . . . ? C15 N2 C3 C4 -117.9(8) . . . . ? C2 N2 C3 C4 119.3(9) . . . . ? Zn1 N2 C3 C4 8.2(9) . . . . ? N2 C3 C4 N3 -33.0(13) . . . . ? C5 N3 C4 C3 -81.3(10) . . . . ? Zn1 N3 C4 C3 38.7(10) . . . . ? C4 N3 C5 C6 128.8(9) . . . . ? Zn1 N3 C5 C6 13.9(10) . . . . ? N3 C5 C6 N1 -39.1(12) . . . . ? C1 N1 C6 C5 -73.1(10) . . . . ? C7 N1 C6 C5 160.3(7) . . . . ? Zn1 N1 C6 C5 40.9(9) . . . . ? C1 N1 C7 C8 178.4(6) . . . . ? C6 N1 C7 C8 -56.3(7) . . . . ? Zn1 N1 C7 C8 56.5(6) . . . . ? N1 C7 C8 C14 -54.8(8) . . . . ? N1 C7 C8 C9 129.7(6) . . . . ? C14 C8 C9 C10 -1.4(8) . . . . ? C7 C8 C9 C10 174.2(6) . . . . ? C8 C9 C10 C12 1.2(9) . . . . ? C8 C9 C10 C11 -177.4(6) . . . . ? C9 C10 C12 C13 1.0(9) . . . . ? C11 C10 C12 C13 179.6(6) . . . . ? C10 C12 C13 C14 -2.8(9) . . . . ? C10 C12 C13 C15 171.5(6) . . . 2_675 ? Zn1 O1 C14 C13 -143.6(4) . . . . ? Zn1 O1 C14 C13 34.1(7) 2_675 . . . ? Zn1 O1 C14 C8 35.8(7) . . . . ? Zn1 O1 C14 C8 -146.6(4) 2_675 . . . ? C12 C13 C14 O1 -178.1(5) . . . . ? C15 C13 C14 O1 7.6(8) 2_675 . . . ? C12 C13 C14 C8 2.6(8) . . . . ? C15 C13 C14 C8 -171.7(5) 2_675 . . . ? C9 C8 C14 O1 -179.8(5) . . . . ? C7 C8 C14 O1 4.6(8) . . . . ? C9 C8 C14 C13 -0.5(8) . . . . ? C7 C8 C14 C13 -176.1(5) . . . . ? C3 N2 C15 C13 69.8(7) . . . 2_675 ? C2 N2 C15 C13 -166.2(6) . . . 2_675 ? Zn1 N2 C15 C13 -54.2(6) . . . 2_675 ? C21 N4 C16 C17 75.1(9) . . . . ? C22 N4 C16 C17 -161.3(7) . . . . ? Zn2 N4 C16 C17 -42.1(8) . . . . ? C30 N5 C17 C16 106.0(8) . . . . ? C18 N5 C17 C16 -126.8(8) . . . . ? Zn2 N5 C17 C16 -18.2(9) . . . . ? N4 C16 C17 N5 43.3(11) . . . . ? C17 N5 C18 C19 68.9(9) . . . . ? C30 N5 C18 C19 -164.3(6) . . . . ? Zn2 N5 C18 C19 -44.5(7) . . . . ? C20 N6 C19 C18 -130.0(8) . . . . ? Zn2 N6 C19 C18 -16.7(9) . . . . ? N5 C18 C19 N6 43.5(11) . . . . ? C19 N6 C20 C21 72.4(9) . . . . ? Zn2 N6 C20 C21 -46.3(7) . . . . ? C22 N4 C21 C20 109.6(7) . . . . ? C16 N4 C21 C20 -129.0(7) . . . . ? Zn2 N4 C21 C20 -17.3(8) . . . . ? N6 C20 C21 N4 44.2(9) . . . . ? C21 N4 C22 C23 -72.0(7) . . . . ? C16 N4 C22 C23 164.9(6) . . . . ? Zn2 N4 C22 C23 53.3(6) . . . . ? N4 C22 C23 C29 -58.5(8) . . . . ? N4 C22 C23 C24 130.3(6) . . . . ? C29 C23 C24 C25 0.3(9) . . . . ? C22 C23 C24 C25 171.6(6) . . . . ? C23 C24 C25 C27 -2.5(9) . . . . ? C23 C24 C25 C26 -179.5(6) . . . . ? C24 C25 C27 C28 3.7(9) . . . . ? C26 C25 C27 C28 -179.3(6) . . . . ? C25 C27 C28 C29 -2.6(9) . . . . ? C25 C27 C28 C30 173.9(6) . . . 2_666 ? Zn2 O2 C29 C23 -146.4(4) 2_666 . . . ? Zn2 O2 C29 C23 35.8(7) . . . . ? Zn2 O2 C29 C28 34.0(8) 2_666 . . . ? Zn2 O2 C29 C28 -143.7(4) . . . . ? C24 C23 C29 O2 -178.6(5) . . . . ? C22 C23 C29 O2 10.1(8) . . . . ? C24 C23 C29 C28 0.9(9) . . . . ? C22 C23 C29 C28 -170.4(6) . . . . ? C27 C28 C29 O2 179.7(5) . . . . ? C30 C28 C29 O2 3.3(8) 2_666 . . . ? C27 C28 C29 C23 0.2(8) . . . . ? C30 C28 C29 C23 -176.2(6) 2_666 . . . ? C17 N5 C30 C28 -177.3(6) . . . 2_666 ? C18 N5 C30 C28 56.5(7) . . . 2_666 ? Zn2 N5 C30 C28 -55.9(6) . . . 2_666 ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.894 _refine_diff_density_min -0.646 _refine_diff_density_rms 0.088