Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Fenton, David E.' 'Adams, Harry' 'Bradshaw, Darren' _publ_contact_author_name 'Prof David E Fenton' _publ_contact_author_address ; Departmenta of Chemistry The University of Sheffield Shefield S3 7HF ; _publ_contact_author_email 'D.FENTON@SHEFFIELD.AC.UK' _publ_section_title ; Zinc(II) complexes of tetrapodal ligands derived from tetra-substituted 1,n-diaminoalcohols ; data_ifn147d _database_code_CSD 173903 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H34 F12 N6 O3 P2 Zn2' _chemical_formula_weight 947.31 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' 'F' 'F' 0.0171 0.0103 '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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.4039(8) _cell_length_b 10.4375(10) _cell_length_c 37.485(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.794(2) _cell_angle_gamma 90.00 _cell_volume 3666.4(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 37 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.716 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1912 _exptl_absorpt_coefficient_mu 1.499 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.8290 _exptl_absorpt_correction_T_max 0.9154 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 22986 _diffrn_reflns_av_R_equivalents 0.1273 _diffrn_reflns_av_sigmaI/netI 0.1590 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 28.38 _reflns_number_total 8582 _reflns_number_gt 4070 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0897P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8582 _refine_ls_number_parameters 535 _refine_ls_number_restraints 65 _refine_ls_R_factor_all 0.1698 _refine_ls_R_factor_gt 0.0803 _refine_ls_wR_factor_ref 0.2015 _refine_ls_wR_factor_gt 0.1651 _refine_ls_goodness_of_fit_ref 0.939 _refine_ls_restrained_S_all 0.954 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.57938(7) 0.86192(7) 0.087731(19) 0.0310(2) Uani 1 1 d . . . Zn2 Zn 0.42404(8) 0.93070(9) 0.16354(2) 0.0445(3) Uani 1 1 d . . . O1 O 0.4667(4) 0.8084(4) 0.12705(11) 0.0363(10) Uani 1 1 d . . . O2 O 0.5960(5) 1.0516(4) 0.09468(12) 0.0427(11) Uani 1 1 d . . . O3 O 0.5313(5) 1.0886(5) 0.14908(14) 0.0548(14) Uani 1 1 d . . . N1 N 0.5809(6) 0.6601(5) 0.07159(15) 0.0369(13) Uani 1 1 d . . . N2 N 0.2993(7) 0.7932(7) 0.19174(19) 0.0605(18) Uani 1 1 d . . . N3 N 0.7961(5) 0.8327(5) 0.08450(14) 0.0350(13) Uani 1 1 d . . . N4 N 0.4521(5) 0.8721(5) 0.03998(13) 0.0322(12) Uani 1 1 d . . . N5 N 0.5416(7) 0.9196(7) 0.21282(16) 0.0604(18) Uani 1 1 d . . . N6 N 0.2270(6) 1.0214(7) 0.16024(16) 0.0530(17) Uani 1 1 d . . . C1 C 0.4700(8) 0.5986(8) 0.0923(3) 0.067(3) Uani 1 1 d . . . H1A H 0.4952 0.5076 0.0967 0.081 Uiso 1 1 calc R . . H1B H 0.3766 0.6014 0.0780 0.081 Uiso 1 1 calc R . . C2 C 0.4567(11) 0.6702(10) 0.1301(2) 0.084(3) Uani 1 1 d . . . H2 H 0.5444 0.6444 0.1454 0.126 Uiso 1 1 calc R . . C3 C 0.3422(11) 0.6216(12) 0.1480(3) 0.093(3) Uani 1 1 d . . . H3A H 0.3453 0.5269 0.1470 0.112 Uiso 1 1 calc R . . H3B H 0.2518 0.6494 0.1348 0.112 Uiso 1 1 calc R . . C4 C 0.3402(12) 0.6602(10) 0.1849(3) 0.094(3) Uani 1 1 d . . . H4A H 0.4366 0.6456 0.1969 0.113 Uiso 1 1 calc R . . H4B H 0.2736 0.6030 0.1964 0.113 Uiso 1 1 calc R . . C5 C 0.7266(8) 0.6097(7) 0.0814(2) 0.0475(19) Uani 1 1 d . . . H5A H 0.7465 0.5379 0.0653 0.057 Uiso 1 1 calc R . . H5B H 0.7327 0.5767 0.1062 0.057 Uiso 1 1 calc R . . C6 C 0.8357(7) 0.7135(7) 0.07840(17) 0.0393(16) Uani 1 1 d . . . C7 C 0.9770(8) 0.6850(8) 0.0717(2) 0.054(2) Uani 1 1 d . . . H7 H 1.0049 0.5991 0.0676 0.065 Uiso 1 1 calc R . . C8 C 1.0737(8) 0.7824(9) 0.0712(2) 0.063(2) Uani 1 1 d . . . H8 H 1.1692 0.7645 0.0662 0.076 Uiso 1 1 calc R . . C9 C 1.0341(7) 0.9046(8) 0.0777(2) 0.055(2) Uani 1 1 d . . . H9 H 1.1016 0.9723 0.0778 0.066 Uiso 1 1 calc R . . C10 C 0.8937(7) 0.9293(7) 0.08413(18) 0.0431(17) Uani 1 1 d . . . H10 H 0.8650 1.0148 0.0884 0.052 Uiso 1 1 calc R . . C11 C 0.5437(8) 0.6591(7) 0.03294(19) 0.0500(19) Uani 1 1 d . . . H11A H 0.5041 0.5741 0.0257 0.060 Uiso 1 1 calc R . . H11B H 0.6310 0.6728 0.0204 0.060 Uiso 1 1 calc R . . C12 C 0.4367(7) 0.7606(6) 0.02182(18) 0.0393(16) Uani 1 1 d . . . C13 C 0.3318(9) 0.7449(8) -0.0055(2) 0.058(2) Uani 1 1 d . . . H13 H 0.3218 0.6650 -0.0176 0.069 Uiso 1 1 calc R . . C14 C 0.2397(9) 0.8459(9) -0.0157(2) 0.065(2) Uani 1 1 d . . . H14 H 0.1669 0.8364 -0.0347 0.078 Uiso 1 1 calc R . . C15 C 0.2579(7) 0.9595(7) 0.00270(19) 0.0462(18) Uani 1 1 d . . . H15 H 0.1980 1.0306 -0.0037 0.055 Uiso 1 1 calc R . . C16 C 0.3628(7) 0.9702(6) 0.03036(18) 0.0383(16) Uani 1 1 d . . . H16 H 0.3729 1.0487 0.0431 0.046 Uiso 1 1 calc R . . C17 C 0.3329(13) 0.8198(10) 0.2297(2) 0.090(3) Uani 1 1 d . . . H17A H 0.3078 0.7445 0.2439 0.108 Uiso 1 1 calc R . . H17B H 0.2752 0.8934 0.2368 0.108 Uiso 1 1 calc R . . C18 C 0.4853(12) 0.8492(10) 0.2372(2) 0.077(3) Uani 1 1 d . . . C19 C 0.5658(13) 0.8126(12) 0.2697(3) 0.103(4) Uiso 1 1 d . . . H19 H 0.5266 0.7631 0.2878 0.124 Uiso 1 1 calc R . . C20 C 0.6985(17) 0.8531(15) 0.2725(4) 0.129(5) Uiso 1 1 d . . . H20 H 0.7544 0.8289 0.2937 0.155 Uiso 1 1 calc R . . C21 C 0.7619(12) 0.9206(14) 0.2504(4) 0.122(5) Uani 1 1 d . . . H21 H 0.8592 0.9448 0.2547 0.147 Uiso 1 1 calc R . . C22 C 0.6773(10) 0.9577(11) 0.2186(2) 0.087(3) Uani 1 1 d . . . H22 H 0.7179 1.0101 0.2014 0.104 Uiso 1 1 calc R . . C23 C 0.1451(9) 0.8149(10) 0.1802(3) 0.098(4) Uani 1 1 d . . . H23A H 0.0859 0.7889 0.1996 0.118 Uiso 1 1 calc R . . H23B H 0.1168 0.7621 0.1589 0.118 Uiso 1 1 calc R . . C24 C 0.1207(9) 0.9542(10) 0.1716(3) 0.076(3) Uani 1 1 d . . . C25 C -0.0135(10) 1.0109(14) 0.1735(3) 0.105(4) Uani 1 1 d . . . H25 H -0.0896 0.9622 0.1816 0.126 Uiso 1 1 calc R . . C26 C -0.0353(11) 1.1343(13) 0.1637(3) 0.095(4) Uani 1 1 d . . . H26 H -0.1251 1.1734 0.1663 0.114 Uiso 1 1 calc R . . C27 C 0.0714(10) 1.2027(10) 0.1503(2) 0.074(3) Uani 1 1 d . . . H27 H 0.0565 1.2882 0.1421 0.089 Uiso 1 1 calc R . . C28 C 0.2024(8) 1.1430(10) 0.1490(2) 0.062(2) Uani 1 1 d . . . H28 H 0.2782 1.1895 0.1398 0.075 Uiso 1 1 calc R . . C29 C 0.5765(7) 1.1233(6) 0.12014(19) 0.0368(16) Uani 1 1 d . . . C30 C 0.6079(9) 1.2609(7) 0.1154(2) 0.063(2) Uani 1 1 d . . . H30A H 0.6939 1.2700 0.1026 0.075 Uiso 1 1 calc R . . H30B H 0.6232 1.3021 0.1389 0.075 Uiso 1 1 calc R . . H30C H 0.5272 1.3019 0.1016 0.075 Uiso 1 1 calc R . . P1 P 0.1420(2) 0.0381(2) 0.30548(6) 0.0651(7) Uani 1 1 d D . . P2 P 0.1734(2) 0.33055(19) 0.04890(6) 0.0515(5) Uani 1 1 d D . . F1 F -0.0108(6) 0.0289(6) 0.32030(17) 0.1012(19) Uani 1 1 d . A . F2A F 0.0510(10) 0.1271(10) 0.2755(2) 0.078(2) Uani 0.600(7) 1 d PDU A 1 F2B F 0.1114(16) 0.0852(16) 0.2673(3) 0.082(2) Uani 0.400(7) 1 d PDU A 2 F3A F 0.2807(9) 0.0640(10) 0.2839(3) 0.0831(18) Uani 0.600(7) 1 d PDU A 1 F3B F 0.3063(11) 0.0062(15) 0.3049(5) 0.0806(19) Uani 0.400(7) 1 d PDU A 2 F4A F 0.2497(15) -0.0292(15) 0.3332(4) 0.084(2) Uani 0.400(7) 1 d PDU A 1 F4B F 0.1754(11) -0.0401(10) 0.3443(2) 0.084(2) Uani 0.600(7) 1 d PDU A 2 F5 F 0.1734(6) 0.1706(5) 0.32549(16) 0.0896(17) Uani 1 1 d . A . F6 F 0.1105(6) -0.0964(6) 0.28602(15) 0.0969(19) Uani 1 1 d . A . F7A F 0.0093(10) 0.3769(11) 0.0439(4) 0.0697(17) Uani 0.540(15) 1 d PDU B 1 F7B F 0.0144(12) 0.3452(14) 0.0586(4) 0.0695(16) Uani 0.460(15) 1 d PDU B 2 F8 F 0.3385(5) 0.3013(6) 0.04761(15) 0.0959(19) Uani 1 1 d . B . F9A F 0.1149(16) 0.1975(9) 0.0642(3) 0.0692(16) Uani 0.540(15) 1 d PDU B 1 F9B F 0.1863(18) 0.1920(10) 0.0669(4) 0.0690(17) Uani 0.460(15) 1 d PDU B 2 F10 F 0.2048(6) 0.3909(5) 0.08801(13) 0.0852(16) Uani 1 1 d . B . F11 F 0.2004(6) 0.4655(5) 0.03233(16) 0.0940(18) Uani 1 1 d . B . F12 F 0.1437(6) 0.2691(5) 0.01068(13) 0.0852(16) Uani 1 1 d . B . 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 0.0299(4) 0.0262(4) 0.0369(4) -0.0057(3) 0.0030(3) 0.0015(3) Zn2 0.0339(4) 0.0642(6) 0.0353(4) -0.0073(4) 0.0020(3) 0.0068(4) O1 0.037(3) 0.033(3) 0.039(3) 0.002(2) 0.004(2) -0.001(2) O2 0.051(3) 0.025(3) 0.052(3) -0.004(2) 0.006(2) -0.004(2) O3 0.062(4) 0.047(3) 0.056(3) -0.018(3) 0.008(3) -0.005(3) N1 0.037(3) 0.026(3) 0.047(3) -0.007(3) -0.002(2) 0.002(2) N2 0.055(4) 0.058(5) 0.070(5) 0.000(4) 0.019(3) 0.004(3) N3 0.034(3) 0.034(3) 0.037(3) -0.001(2) -0.003(2) 0.006(2) N4 0.035(3) 0.027(3) 0.035(3) -0.001(2) 0.005(2) 0.001(2) N5 0.049(4) 0.094(6) 0.037(4) -0.009(4) 0.001(3) 0.007(4) N6 0.042(4) 0.065(5) 0.051(4) -0.015(3) -0.002(3) 0.014(3) C1 0.038(4) 0.048(5) 0.114(8) 0.014(5) -0.009(5) -0.008(4) C2 0.116(8) 0.092(8) 0.042(5) 0.022(5) -0.007(5) -0.063(6) C3 0.068(7) 0.102(9) 0.106(9) 0.018(7) -0.012(6) -0.009(6) C4 0.090(8) 0.075(8) 0.116(10) -0.020(7) 0.003(7) 0.003(6) C5 0.055(5) 0.034(4) 0.053(4) -0.004(3) 0.000(4) 0.011(3) C6 0.036(4) 0.042(4) 0.038(4) -0.003(3) -0.002(3) 0.016(3) C7 0.046(5) 0.055(5) 0.060(5) 0.002(4) 0.001(4) 0.022(4) C8 0.033(4) 0.072(6) 0.086(6) 0.015(5) 0.015(4) 0.016(4) C9 0.029(4) 0.062(5) 0.075(6) 0.016(4) 0.005(4) -0.003(4) C10 0.038(4) 0.040(4) 0.051(4) 0.006(3) -0.005(3) -0.004(3) C11 0.059(5) 0.042(5) 0.047(4) -0.019(4) -0.006(4) 0.011(4) C12 0.054(4) 0.028(4) 0.036(4) -0.003(3) 0.002(3) 0.000(3) C13 0.074(6) 0.044(5) 0.051(5) -0.007(4) -0.022(4) -0.001(4) C14 0.060(5) 0.080(7) 0.050(5) 0.001(5) -0.017(4) -0.004(5) C15 0.044(4) 0.047(5) 0.046(4) 0.012(4) -0.003(3) -0.001(3) C16 0.035(4) 0.031(4) 0.048(4) -0.003(3) 0.002(3) 0.005(3) C17 0.138(10) 0.079(8) 0.062(6) 0.005(5) 0.060(7) -0.002(7) C18 0.105(8) 0.084(7) 0.043(5) -0.019(5) -0.001(5) 0.007(6) C21 0.065(7) 0.159(13) 0.133(11) -0.046(10) -0.052(7) 0.005(8) C22 0.051(6) 0.140(10) 0.065(6) -0.005(6) -0.020(4) 0.010(6) C23 0.045(6) 0.080(7) 0.174(12) -0.004(7) 0.042(6) -0.006(5) C24 0.034(5) 0.084(7) 0.111(8) -0.019(6) 0.013(5) -0.003(5) C25 0.039(5) 0.123(11) 0.157(11) -0.026(9) 0.027(6) 0.006(6) C26 0.052(6) 0.098(9) 0.135(10) -0.012(8) 0.001(6) 0.026(6) C27 0.065(6) 0.073(7) 0.079(6) -0.013(5) -0.020(5) 0.030(5) C28 0.041(5) 0.090(7) 0.054(5) -0.012(5) -0.003(4) 0.011(5) C29 0.030(4) 0.034(4) 0.045(4) -0.003(3) -0.007(3) -0.002(3) C30 0.079(6) 0.030(4) 0.077(6) -0.006(4) -0.010(5) -0.003(4) P1 0.0488(13) 0.0774(18) 0.0664(15) -0.0166(13) -0.0121(11) 0.0048(12) P2 0.0583(14) 0.0392(12) 0.0556(12) -0.0056(10) -0.0025(10) 0.0041(9) F1 0.092(4) 0.087(4) 0.131(5) -0.001(4) 0.046(4) 0.005(3) F2A 0.063(4) 0.099(5) 0.074(4) -0.009(4) 0.004(3) 0.001(4) F2B 0.065(4) 0.098(5) 0.083(4) -0.010(4) 0.006(3) -0.002(4) F3A 0.059(4) 0.096(4) 0.095(4) -0.014(3) 0.011(3) 0.000(3) F3B 0.055(4) 0.093(4) 0.092(5) -0.016(4) 0.001(3) 0.005(4) F4A 0.061(4) 0.092(4) 0.095(5) -0.013(4) -0.011(4) 0.011(4) F4B 0.064(5) 0.092(4) 0.093(5) -0.014(4) -0.015(4) 0.015(4) F5 0.090(4) 0.063(4) 0.110(4) -0.018(3) -0.024(3) 0.013(3) F6 0.079(4) 0.109(5) 0.106(4) -0.061(4) 0.022(3) -0.029(3) F7A 0.073(4) 0.055(3) 0.081(4) 0.001(3) 0.010(4) -0.013(3) F7B 0.074(4) 0.055(3) 0.080(4) 0.001(3) 0.010(4) -0.013(3) F8 0.067(3) 0.125(5) 0.093(4) -0.029(4) -0.014(3) 0.036(3) F9A 0.074(4) 0.054(3) 0.080(4) 0.001(3) 0.010(4) -0.013(3) F9B 0.075(4) 0.054(3) 0.079(4) 0.001(3) 0.011(4) -0.013(3) F10 0.110(4) 0.075(4) 0.073(3) -0.037(3) 0.024(3) -0.029(3) F11 0.108(4) 0.057(3) 0.115(5) 0.029(3) -0.006(3) -0.009(3) F12 0.098(4) 0.100(4) 0.055(3) -0.022(3) -0.006(3) -0.017(3) _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 1.967(4) . ? Zn1 O2 2.001(4) . ? Zn1 N4 2.071(5) . ? Zn1 N3 2.074(5) . ? Zn1 N1 2.192(5) . ? Zn2 O1 1.937(4) . ? Zn2 O3 2.029(5) . ? Zn2 N6 2.076(6) . ? Zn2 N5 2.075(6) . ? Zn2 N2 2.182(7) . ? O1 C2 1.451(10) . ? O2 C29 1.238(8) . ? O3 C29 1.251(8) . ? N1 C11 1.462(8) . ? N1 C5 1.485(8) . ? N1 C1 1.496(10) . ? N2 C17 1.457(11) . ? N2 C4 1.469(11) . ? N2 C23 1.495(11) . ? N3 C6 1.324(8) . ? N3 C10 1.365(8) . ? N4 C12 1.350(8) . ? N4 C16 1.354(8) . ? N5 C18 1.319(12) . ? N5 C22 1.337(10) . ? N6 C24 1.321(10) . ? N6 C28 1.351(11) . ? C1 C2 1.616(13) . ? C2 C3 1.410(13) . ? C3 C4 1.443(14) . ? C5 C6 1.503(10) . ? C6 C7 1.404(9) . ? C7 C8 1.365(11) . ? C8 C9 1.357(11) . ? C9 C10 1.386(9) . ? C11 C12 1.497(9) . ? C12 C13 1.371(9) . ? C13 C14 1.398(11) . ? C14 C15 1.375(11) . ? C15 C16 1.375(9) . ? C17 C18 1.470(14) . ? C18 C19 1.431(13) . ? C19 C20 1.313(16) . ? C20 C21 1.275(17) . ? C21 C22 1.429(14) . ? C23 C24 1.503(13) . ? C24 C25 1.400(12) . ? C25 C26 1.349(15) . ? C26 C27 1.362(14) . ? C27 C28 1.386(11) . ? C29 C30 1.481(9) . ? P1 F2B 1.518(11) . ? P1 F4A 1.557(11) . ? P1 F3B 1.583(10) . ? P1 F1 1.586(6) . ? P1 F5 1.589(5) . ? P1 F6 1.599(6) . ? P1 F3A 1.614(8) . ? P1 F2A 1.643(8) . ? P1 F4B 1.676(9) . ? P2 F11 1.569(5) . ? P2 F7B 1.576(11) . ? P2 F12 1.573(5) . ? P2 F7A 1.613(10) . ? P2 F9A 1.617(9) . ? P2 F8 1.588(5) . ? P2 F9B 1.596(11) . ? P2 F10 1.600(5) . ? F8 F9B 2.011(16) . ? 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 O2 102.97(19) . . ? O1 Zn1 N4 110.72(19) . . ? O2 Zn1 N4 95.4(2) . . ? O1 Zn1 N3 126.55(19) . . ? O2 Zn1 N3 95.0(2) . . ? N4 Zn1 N3 117.2(2) . . ? O1 Zn1 N1 87.2(2) . . ? O2 Zn1 N1 169.8(2) . . ? N4 Zn1 N1 80.1(2) . . ? N3 Zn1 N1 79.2(2) . . ? O1 Zn2 O3 102.09(19) . . ? O1 Zn2 N6 119.7(2) . . ? O3 Zn2 N6 94.3(3) . . ? O1 Zn2 N5 117.7(2) . . ? O3 Zn2 N5 92.5(3) . . ? N6 Zn2 N5 119.0(2) . . ? O1 Zn2 N2 93.5(2) . . ? O3 Zn2 N2 164.3(2) . . ? N6 Zn2 N2 79.4(3) . . ? N5 Zn2 N2 78.5(3) . . ? C2 O1 Zn2 125.5(4) . . ? C2 O1 Zn1 112.5(5) . . ? Zn2 O1 Zn1 119.9(2) . . ? C29 O2 Zn1 133.1(5) . . ? C29 O3 Zn2 132.8(4) . . ? C11 N1 C5 112.5(5) . . ? C11 N1 C1 113.0(6) . . ? C5 N1 C1 112.9(6) . . ? C11 N1 Zn1 105.9(4) . . ? C5 N1 Zn1 107.4(4) . . ? C1 N1 Zn1 104.4(4) . . ? C17 N2 C4 108.2(8) . . ? C17 N2 C23 112.2(8) . . ? C4 N2 C23 110.7(8) . . ? C17 N2 Zn2 105.4(6) . . ? C4 N2 Zn2 112.2(6) . . ? C23 N2 Zn2 108.0(6) . . ? C6 N3 C10 119.6(6) . . ? C6 N3 Zn1 116.1(4) . . ? C10 N3 Zn1 123.8(4) . . ? C12 N4 C16 118.6(5) . . ? C12 N4 Zn1 114.9(4) . . ? C16 N4 Zn1 124.7(4) . . ? C18 N5 C22 119.1(8) . . ? C18 N5 Zn2 115.7(6) . . ? C22 N5 Zn2 123.9(6) . . ? C24 N6 C28 119.1(7) . . ? C24 N6 Zn2 115.7(6) . . ? C28 N6 Zn2 125.1(6) . . ? N1 C1 C2 111.4(6) . . ? C3 C2 O1 116.9(10) . . ? C3 C2 C1 111.6(8) . . ? O1 C2 C1 112.4(6) . . ? C2 C3 C4 115.3(10) . . ? C3 C4 N2 117.1(10) . . ? N1 C5 C6 110.4(5) . . ? N3 C6 C7 120.9(7) . . ? N3 C6 C5 117.4(6) . . ? C7 C6 C5 121.5(6) . . ? C8 C7 C6 119.1(7) . . ? C9 C8 C7 120.2(7) . . ? C8 C9 C10 119.1(7) . . ? N3 C10 C9 121.0(7) . . ? N1 C11 C12 111.7(5) . . ? N4 C12 C13 121.4(6) . . ? N4 C12 C11 115.4(6) . . ? C13 C12 C11 123.2(6) . . ? C12 C13 C14 120.3(7) . . ? C15 C14 C13 117.7(7) . . ? C16 C15 C14 119.9(7) . . ? N4 C16 C15 122.0(6) . . ? N2 C17 C18 110.9(7) . . ? N5 C18 C19 121.6(11) . . ? N5 C18 C17 115.1(8) . . ? C19 C18 C17 123.2(11) . . ? C20 C19 C18 114.5(13) . . ? C21 C20 C19 128.2(16) . . ? C20 C21 C22 115.8(12) . . ? N5 C22 C21 120.8(11) . . ? N2 C23 C24 109.6(7) . . ? N6 C24 C25 120.1(10) . . ? N6 C24 C23 118.5(8) . . ? C25 C24 C23 121.3(9) . . ? C26 C25 C24 120.5(11) . . ? C25 C26 C27 120.1(10) . . ? C26 C27 C28 117.5(10) . . ? N6 C28 C27 122.7(9) . . ? O2 C29 O3 125.2(6) . . ? O2 C29 C30 116.8(7) . . ? O3 C29 C30 118.1(7) . . ? F2B P1 F4A 146.8(10) . . ? F2B P1 F3B 99.4(9) . . ? F4A P1 F3B 48.2(9) . . ? F2B P1 F1 104.1(7) . . ? F4A P1 F1 107.3(7) . . ? F3B P1 F1 155.0(7) . . ? F2B P1 F5 100.2(7) . . ? F4A P1 F5 89.6(6) . . ? F3B P1 F5 92.7(6) . . ? F1 P1 F5 91.5(3) . . ? F2B P1 F6 80.9(7) . . ? F4A P1 F6 89.6(6) . . ? F3B P1 F6 87.2(6) . . ? F1 P1 F6 88.2(3) . . ? F5 P1 F6 179.0(4) . . ? F2B P1 F3A 64.6(7) . . ? F4A P1 F3A 84.4(8) . . ? F3B P1 F3A 36.6(6) . . ? F1 P1 F3A 168.3(5) . . ? F5 P1 F3A 88.0(4) . . ? F6 P1 F3A 92.6(4) . . ? F2B P1 F2A 28.9(5) . . ? F4A P1 F2A 170.0(8) . . ? F3B P1 F2A 124.2(8) . . ? F1 P1 F2A 80.7(4) . . ? F5 P1 F2A 84.1(4) . . ? F6 P1 F2A 96.8(4) . . ? F3A P1 F2A 87.6(5) . . ? F2B P1 F4B 169.7(8) . . ? F4A P1 F4B 30.2(6) . . ? F3B P1 F4B 78.3(8) . . ? F1 P1 F4B 77.0(4) . . ? F5 P1 F4B 90.0(4) . . ? F6 P1 F4B 89.0(4) . . ? F3A P1 F4B 114.6(6) . . ? F2A P1 F4B 156.8(6) . . ? F11 P2 F7B 101.1(6) . . ? F11 P2 F12 91.6(3) . . ? F7B P2 F12 98.7(6) . . ? F11 P2 F7A 82.5(5) . . ? F7B P2 F7A 23.3(5) . . ? F12 P2 F7A 85.4(5) . . ? F11 P2 F9A 169.5(6) . . ? F7B P2 F9A 69.1(6) . . ? F12 P2 F9A 86.2(5) . . ? F7A P2 F9A 87.1(5) . . ? F11 P2 F8 88.3(3) . . ? F7B P2 F8 167.2(7) . . ? F12 P2 F8 89.6(3) . . ? F7A P2 F8 169.4(6) . . ? F9A P2 F8 102.0(6) . . ? F11 P2 F9B 166.4(7) . . ? F7B P2 F9B 91.7(6) . . ? F12 P2 F9B 90.9(6) . . ? F7A P2 F9B 111.1(6) . . ? F9A P2 F9B 24.2(5) . . ? F8 P2 F9B 78.4(7) . . ? F11 P2 F10 89.2(3) . . ? F7B P2 F10 81.7(6) . . ? F12 P2 F10 179.0(3) . . ? F7A P2 F10 95.2(5) . . ? F9A P2 F10 93.1(5) . . ? F8 P2 F10 89.9(3) . . ? F9B P2 F10 88.2(6) . . ? P2 F8 F9B 51.0(4) . . ? P2 F9B F8 50.6(4) . . ? 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 O3 Zn2 O1 C2 159.1(6) . . . . ? N6 Zn2 O1 C2 -98.7(6) . . . . ? N5 Zn2 O1 C2 59.8(7) . . . . ? N2 Zn2 O1 C2 -19.0(6) . . . . ? O3 Zn2 O1 Zn1 -3.5(3) . . . . ? N6 Zn2 O1 Zn1 98.6(3) . . . . ? N5 Zn2 O1 Zn1 -102.9(3) . . . . ? N2 Zn2 O1 Zn1 178.4(3) . . . . ? O2 Zn1 O1 C2 -172.5(5) . . . . ? N4 Zn1 O1 C2 86.5(5) . . . . ? N3 Zn1 O1 C2 -66.2(5) . . . . ? N1 Zn1 O1 C2 8.2(5) . . . . ? O2 Zn1 O1 Zn2 -7.8(3) . . . . ? N4 Zn1 O1 Zn2 -108.8(2) . . . . ? N3 Zn1 O1 Zn2 98.6(3) . . . . ? N1 Zn1 O1 Zn2 173.0(3) . . . . ? O1 Zn1 O2 C29 16.3(6) . . . . ? N4 Zn1 O2 C29 129.0(6) . . . . ? N3 Zn1 O2 C29 -113.0(6) . . . . ? N1 Zn1 O2 C29 -167.8(9) . . . . ? O1 Zn2 O3 C29 21.2(7) . . . . ? N6 Zn2 O3 C29 -100.4(6) . . . . ? N5 Zn2 O3 C29 140.2(6) . . . . ? N2 Zn2 O3 C29 -165.6(8) . . . . ? O1 Zn1 N1 C11 133.0(4) . . . . ? O2 Zn1 N1 C11 -43.1(13) . . . . ? N4 Zn1 N1 C11 21.4(4) . . . . ? N3 Zn1 N1 C11 -99.0(5) . . . . ? O1 Zn1 N1 C5 -106.6(4) . . . . ? O2 Zn1 N1 C5 77.3(12) . . . . ? N4 Zn1 N1 C5 141.8(5) . . . . ? N3 Zn1 N1 C5 21.4(4) . . . . ? O1 Zn1 N1 C1 13.4(4) . . . . ? O2 Zn1 N1 C1 -162.6(10) . . . . ? N4 Zn1 N1 C1 -98.2(4) . . . . ? N3 Zn1 N1 C1 141.5(5) . . . . ? O1 Zn2 N2 C17 141.9(6) . . . . ? O3 Zn2 N2 C17 -31.4(12) . . . . ? N6 Zn2 N2 C17 -98.5(6) . . . . ? N5 Zn2 N2 C17 24.3(6) . . . . ? O1 Zn2 N2 C4 24.4(7) . . . . ? O3 Zn2 N2 C4 -148.9(8) . . . . ? N6 Zn2 N2 C4 144.0(7) . . . . ? N5 Zn2 N2 C4 -93.2(7) . . . . ? O1 Zn2 N2 C23 -97.9(6) . . . . ? O3 Zn2 N2 C23 88.8(11) . . . . ? N6 Zn2 N2 C23 21.7(6) . . . . ? N5 Zn2 N2 C23 144.5(6) . . . . ? O1 Zn1 N3 C6 72.0(5) . . . . ? O2 Zn1 N3 C6 -177.8(5) . . . . ? N4 Zn1 N3 C6 -79.1(5) . . . . ? N1 Zn1 N3 C6 -6.2(5) . . . . ? O1 Zn1 N3 C10 -115.8(5) . . . . ? O2 Zn1 N3 C10 -5.6(5) . . . . ? N4 Zn1 N3 C10 93.1(5) . . . . ? N1 Zn1 N3 C10 165.9(5) . . . . ? O1 Zn1 N4 C12 -86.1(5) . . . . ? O2 Zn1 N4 C12 167.8(5) . . . . ? N3 Zn1 N4 C12 69.4(5) . . . . ? N1 Zn1 N4 C12 -3.0(5) . . . . ? O1 Zn1 N4 C16 78.8(5) . . . . ? O2 Zn1 N4 C16 -27.2(5) . . . . ? N3 Zn1 N4 C16 -125.7(5) . . . . ? N1 Zn1 N4 C16 161.9(5) . . . . ? O1 Zn2 N5 C18 -92.9(7) . . . . ? O3 Zn2 N5 C18 162.1(7) . . . . ? N6 Zn2 N5 C18 65.8(7) . . . . ? N2 Zn2 N5 C18 -5.0(7) . . . . ? O1 Zn2 N5 C22 74.2(8) . . . . ? O3 Zn2 N5 C22 -30.9(8) . . . . ? N6 Zn2 N5 C22 -127.2(8) . . . . ? N2 Zn2 N5 C22 162.0(8) . . . . ? O1 Zn2 N6 C24 80.4(6) . . . . ? O3 Zn2 N6 C24 -173.0(6) . . . . ? N5 Zn2 N6 C24 -77.8(7) . . . . ? N2 Zn2 N6 C24 -7.5(6) . . . . ? O1 Zn2 N6 C28 -102.5(6) . . . . ? O3 Zn2 N6 C28 4.1(6) . . . . ? N5 Zn2 N6 C28 99.3(6) . . . . ? N2 Zn2 N6 C28 169.6(6) . . . . ? C11 N1 C1 C2 -144.8(7) . . . . ? C5 N1 C1 C2 86.2(8) . . . . ? Zn1 N1 C1 C2 -30.2(7) . . . . ? Zn2 O1 C2 C3 37.9(10) . . . . ? Zn1 O1 C2 C3 -158.4(7) . . . . ? Zn2 O1 C2 C1 168.8(5) . . . . ? Zn1 O1 C2 C1 -27.5(9) . . . . ? N1 C1 C2 C3 173.6(8) . . . . ? N1 C1 C2 O1 40.1(10) . . . . ? O1 C2 C3 C4 -61.1(12) . . . . ? C1 C2 C3 C4 167.6(9) . . . . ? C2 C3 C4 N2 73.4(13) . . . . ? C17 N2 C4 C3 -168.2(9) . . . . ? C23 N2 C4 C3 68.4(12) . . . . ? Zn2 N2 C4 C3 -52.3(11) . . . . ? C11 N1 C5 C6 83.8(7) . . . . ? C1 N1 C5 C6 -146.8(6) . . . . ? Zn1 N1 C5 C6 -32.3(6) . . . . ? C10 N3 C6 C7 0.3(10) . . . . ? Zn1 N3 C6 C7 172.8(5) . . . . ? C10 N3 C6 C5 176.2(6) . . . . ? Zn1 N3 C6 C5 -11.2(8) . . . . ? N1 C5 C6 N3 30.4(8) . . . . ? N1 C5 C6 C7 -153.6(6) . . . . ? N3 C6 C7 C8 -0.7(11) . . . . ? C5 C6 C7 C8 -176.5(7) . . . . ? C6 C7 C8 C9 1.2(12) . . . . ? C7 C8 C9 C10 -1.2(13) . . . . ? C6 N3 C10 C9 -0.3(10) . . . . ? Zn1 N3 C10 C9 -172.3(5) . . . . ? C8 C9 C10 N3 0.8(11) . . . . ? C5 N1 C11 C12 -152.8(6) . . . . ? C1 N1 C11 C12 78.0(8) . . . . ? Zn1 N1 C11 C12 -35.7(7) . . . . ? C16 N4 C12 C13 -1.0(10) . . . . ? Zn1 N4 C12 C13 164.9(6) . . . . ? C16 N4 C12 C11 177.3(6) . . . . ? Zn1 N4 C12 C11 -16.8(8) . . . . ? N1 C11 C12 N4 36.8(9) . . . . ? N1 C11 C12 C13 -145.0(7) . . . . ? N4 C12 C13 C14 1.3(12) . . . . ? C11 C12 C13 C14 -176.8(8) . . . . ? C12 C13 C14 C15 -0.3(13) . . . . ? C13 C14 C15 C16 -0.8(12) . . . . ? C12 N4 C16 C15 -0.3(10) . . . . ? Zn1 N4 C16 C15 -164.7(5) . . . . ? C14 C15 C16 N4 1.2(11) . . . . ? C4 N2 C17 C18 80.5(10) . . . . ? C23 N2 C17 C18 -157.0(8) . . . . ? Zn2 N2 C17 C18 -39.7(9) . . . . ? C22 N5 C18 C19 0.0(14) . . . . ? Zn2 N5 C18 C19 167.7(8) . . . . ? C22 N5 C18 C17 175.8(8) . . . . ? Zn2 N5 C18 C17 -16.5(11) . . . . ? N2 C17 C18 N5 39.3(12) . . . . ? N2 C17 C18 C19 -145.0(10) . . . . ? N5 C18 C19 C20 -1.1(17) . . . . ? C17 C18 C19 C20 -176.5(11) . . . . ? C18 C19 C20 C21 1(2) . . . . ? C19 C20 C21 C22 1(2) . . . . ? C18 N5 C22 C21 1.4(15) . . . . ? Zn2 N5 C22 C21 -165.2(8) . . . . ? C20 C21 C22 N5 -1.7(18) . . . . ? C17 N2 C23 C24 84.4(10) . . . . ? C4 N2 C23 C24 -154.5(9) . . . . ? Zn2 N2 C23 C24 -31.3(10) . . . . ? C28 N6 C24 C25 -3.0(14) . . . . ? Zn2 N6 C24 C25 174.3(8) . . . . ? C28 N6 C24 C23 173.4(9) . . . . ? Zn2 N6 C24 C23 -9.3(11) . . . . ? N2 C23 C24 N6 28.4(13) . . . . ? N2 C23 C24 C25 -155.3(10) . . . . ? N6 C24 C25 C26 -0.1(17) . . . . ? C23 C24 C25 C26 -176.3(12) . . . . ? C24 C25 C26 C27 3.3(19) . . . . ? C25 C26 C27 C28 -3.4(16) . . . . ? C24 N6 C28 C27 2.9(12) . . . . ? Zn2 N6 C28 C27 -174.1(6) . . . . ? C26 C27 C28 N6 0.3(13) . . . . ? Zn1 O2 C29 O3 -4.0(10) . . . . ? Zn1 O2 C29 C30 176.9(5) . . . . ? Zn2 O3 C29 O2 -19.0(10) . . . . ? Zn2 O3 C29 C30 160.1(5) . . . . ? F11 P2 F8 F9B 177.4(6) . . . . ? F7B P2 F8 F9B 40(2) . . . . ? F12 P2 F8 F9B -91.0(6) . . . . ? F7A P2 F8 F9B -153(3) . . . . ? F9A P2 F8 F9B -5.0(9) . . . . ? F10 P2 F8 F9B 88.2(6) . . . . ? F11 P2 F9B F8 -11(2) . . . . ? F7B P2 F9B F8 -171.9(6) . . . . ? F12 P2 F9B F8 89.4(3) . . . . ? F7A P2 F9B F8 174.9(6) . . . . ? F9A P2 F9B F8 168(2) . . . . ? F10 P2 F9B F8 -90.2(3) . . . . ? _diffrn_measured_fraction_theta_max 0.935 _diffrn_reflns_theta_full 28.38 _diffrn_measured_fraction_theta_full 0.935 _refine_diff_density_max 1.150 _refine_diff_density_min -1.071 _refine_diff_density_rms 0.144 data_ifn173ha _database_code_CSD 173904 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C77 H84 B2 N6 O9 Zn2' _chemical_formula_weight 1389.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.4827(13) _cell_length_b 21.1339(19) _cell_length_c 25.765(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.000(2) _cell_angle_gamma 90.00 _cell_volume 7886.1(12) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description BLOCK _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.341 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5840 _exptl_absorpt_coefficient_mu 1.327 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.6761 _exptl_absorpt_correction_T_max 0.8787 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 49871 _diffrn_reflns_av_R_equivalents 0.1676 _diffrn_reflns_av_sigmaI/netI 0.2194 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 28.30 _reflns_number_total 18829 _reflns_number_gt 7791 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1205P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18829 _refine_ls_number_parameters 865 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1916 _refine_ls_R_factor_gt 0.0857 _refine_ls_wR_factor_ref 0.2625 _refine_ls_wR_factor_gt 0.2189 _refine_ls_goodness_of_fit_ref 0.916 _refine_ls_restrained_S_all 0.916 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.21388(5) 0.42536(3) 0.18298(3) 0.02572(18) Uani 1 1 d . . . Zn2 Zn 0.21374(5) 0.42535(3) 0.31704(3) 0.02569(18) Uani 1 1 d . . . N1 N 0.1751(3) 0.3279(2) 0.34429(19) 0.0298(11) Uani 1 1 d . . . N2 N 0.0903(3) 0.4432(2) 0.3526(2) 0.0332(12) Uani 1 1 d . . . N3 N 0.3240(3) 0.4062(2) 0.36416(18) 0.0302(12) Uani 1 1 d . . . N4 N 0.1755(3) 0.3278(2) 0.15550(18) 0.0277(11) Uani 1 1 d . . . N5 N 0.0896(3) 0.4431(2) 0.14702(19) 0.0318(12) Uani 1 1 d . . . N6 N 0.3244(3) 0.4059(2) 0.13599(19) 0.0287(11) Uani 1 1 d . . . O1 O 0.2187(3) 0.38157(17) 0.24993(16) 0.0312(9) Uani 1 1 d . . . O2 O 0.2474(3) 0.51308(18) 0.29320(15) 0.0313(10) Uani 1 1 d . . . O3 O 0.2476(3) 0.51298(18) 0.20681(15) 0.0316(10) Uani 1 1 d . . . B1 B 0.2494(5) 0.6254(3) 0.0266(3) 0.0286(15) Uani 1 1 d . . . B2 B 0.7516(5) 0.3746(3) 0.5270(3) 0.0300(16) Uani 1 1 d . . . C1 C 0.1764(5) 0.3212(2) 0.2499(3) 0.0340(15) Uani 1 1 d . . . H1 H 0.1079 0.3273 0.2498 0.041 Uiso 1 1 calc R . . C2 C 0.2028(5) 0.2866(3) 0.2994(2) 0.0335(15) Uani 1 1 d . . . H2A H 0.1705 0.2454 0.3013 0.040 Uiso 1 1 calc R . . H2B H 0.2702 0.2787 0.3002 0.040 Uiso 1 1 calc R . . C3 C 0.0749(4) 0.3271(3) 0.3541(3) 0.0355(15) Uani 1 1 d . . . H3A H 0.0616 0.2983 0.3834 0.043 Uiso 1 1 calc R . . H3B H 0.0426 0.3107 0.3231 0.043 Uiso 1 1 calc R . . C4 C 0.0389(4) 0.3924(3) 0.3668(2) 0.0292(13) Uani 1 1 d . . . C5 C -0.0479(5) 0.4004(3) 0.3893(2) 0.0390(16) Uani 1 1 d . . . H5 H -0.0845 0.3648 0.3985 0.047 Uiso 1 1 calc R . . C6 C -0.0794(5) 0.4608(4) 0.3981(3) 0.0470(18) Uani 1 1 d . . . H6 H -0.1381 0.4672 0.4137 0.056 Uiso 1 1 calc R . . C7 C -0.0264(5) 0.5117(3) 0.3845(3) 0.0449(17) Uani 1 1 d . . . H7 H -0.0475 0.5536 0.3905 0.054 Uiso 1 1 calc R . . C8 C 0.0583(5) 0.5008(3) 0.3619(3) 0.0405(16) Uani 1 1 d . . . H8 H 0.0953 0.5361 0.3525 0.049 Uiso 1 1 calc R . . C9 C 0.2298(4) 0.3165(3) 0.3913(2) 0.0326(14) Uani 1 1 d . . . H9A H 0.2412 0.2705 0.3949 0.039 Uiso 1 1 calc R . . H9B H 0.1942 0.3306 0.4220 0.039 Uiso 1 1 calc R . . C10 C 0.3212(4) 0.3509(3) 0.3900(2) 0.0296(14) Uani 1 1 d . . . C11 C 0.3967(5) 0.3288(3) 0.4180(3) 0.0408(16) Uani 1 1 d . . . H11 H 0.3939 0.2894 0.4357 0.049 Uiso 1 1 calc R . . C12 C 0.4758(5) 0.3651(3) 0.4194(3) 0.0465(18) Uani 1 1 d . . . H12 H 0.5283 0.3512 0.4384 0.056 Uiso 1 1 calc R . . C13 C 0.4778(5) 0.4222(3) 0.3927(3) 0.0477(18) Uani 1 1 d . . . H13 H 0.5318 0.4477 0.3932 0.057 Uiso 1 1 calc R . . C14 C 0.4014(4) 0.4416(3) 0.3657(3) 0.0378(16) Uani 1 1 d . . . H14 H 0.4030 0.4808 0.3477 0.045 Uiso 1 1 calc R . . C15 C 0.2028(5) 0.2867(3) 0.2009(2) 0.0338(15) Uani 1 1 d . . . H15A H 0.1703 0.2455 0.1991 0.041 Uiso 1 1 calc R . . H15B H 0.2701 0.2787 0.2004 0.041 Uiso 1 1 calc R . . C16 C 0.0750(4) 0.3272(3) 0.1455(3) 0.0345(15) Uani 1 1 d . . . H16A H 0.0425 0.3106 0.1764 0.041 Uiso 1 1 calc R . . H16B H 0.0616 0.2986 0.1160 0.041 Uiso 1 1 calc R . . C17 C 0.0390(4) 0.3924(3) 0.1332(2) 0.0311(14) Uani 1 1 d . . . C18 C -0.0476(4) 0.4007(3) 0.1108(2) 0.0369(15) Uani 1 1 d . . . H18 H -0.0841 0.3650 0.1017 0.044 Uiso 1 1 calc R . . C19 C -0.0800(5) 0.4610(3) 0.1018(3) 0.0449(18) Uani 1 1 d . . . H19 H -0.1385 0.4674 0.0860 0.054 Uiso 1 1 calc R . . C20 C -0.0259(5) 0.5118(3) 0.1161(3) 0.0447(18) Uani 1 1 d . . . H20 H -0.0474 0.5538 0.1110 0.054 Uiso 1 1 calc R . . C21 C 0.0589(5) 0.5012(3) 0.1379(3) 0.0394(16) Uani 1 1 d . . . H21 H 0.0967 0.5363 0.1466 0.047 Uiso 1 1 calc R . . C22 C 0.2293(4) 0.3161(3) 0.1081(2) 0.0334(15) Uani 1 1 d . . . H22A H 0.1936 0.3306 0.0775 0.040 Uiso 1 1 calc R . . H22B H 0.2407 0.2702 0.1043 0.040 Uiso 1 1 calc R . . C23 C 0.3210(4) 0.3511(3) 0.1102(2) 0.0313(14) Uani 1 1 d . . . C24 C 0.3960(4) 0.3289(3) 0.0817(2) 0.0391(16) Uani 1 1 d . . . H24 H 0.3925 0.2897 0.0638 0.047 Uiso 1 1 calc R . . C25 C 0.4759(5) 0.3651(3) 0.0801(3) 0.0474(18) Uani 1 1 d . . . H25 H 0.5282 0.3512 0.0610 0.057 Uiso 1 1 calc R . . C26 C 0.4779(5) 0.4224(3) 0.1070(3) 0.0512(19) Uani 1 1 d . . . H26 H 0.5318 0.4480 0.1066 0.061 Uiso 1 1 calc R . . C27 C 0.4017(4) 0.4413(3) 0.1341(3) 0.0384(16) Uani 1 1 d . . . H27 H 0.4032 0.4805 0.1522 0.046 Uiso 1 1 calc R . . C28 C 0.2568(4) 0.5392(3) 0.2500(3) 0.0287(13) Uani 1 1 d . . . C29 C 0.2810(5) 0.6092(3) 0.2499(3) 0.0453(18) Uani 1 1 d . . . H29A H 0.2863 0.6242 0.2858 0.068 Uiso 1 1 calc R . . H29B H 0.2324 0.6329 0.2320 0.068 Uiso 1 1 calc R . . H29C H 0.3399 0.6155 0.2319 0.068 Uiso 1 1 calc R . . C30 C 0.1579(4) 0.6507(3) 0.0590(2) 0.0277(13) Uani 1 1 d . . . C31 C 0.1575(4) 0.6608(3) 0.1127(2) 0.0337(14) Uani 1 1 d . . . H31 H 0.2132 0.6546 0.1315 0.040 Uiso 1 1 calc R . . C32 C 0.0786(4) 0.6796(3) 0.1394(3) 0.0378(16) Uani 1 1 d . . . H32 H 0.0819 0.6857 0.1759 0.045 Uiso 1 1 calc R . . C33 C -0.0037(5) 0.6895(3) 0.1145(3) 0.0409(17) Uani 1 1 d . . . H33 H -0.0570 0.7027 0.1331 0.049 Uiso 1 1 calc R . . C34 C -0.0069(4) 0.6797(3) 0.0618(3) 0.0357(15) Uani 1 1 d . . . H34 H -0.0632 0.6859 0.0436 0.043 Uiso 1 1 calc R . . C35 C 0.0721(4) 0.6608(3) 0.0350(2) 0.0314(14) Uani 1 1 d . . . H35 H 0.0677 0.6545 -0.0014 0.038 Uiso 1 1 calc R . . C36 C 0.2508(4) 0.6600(3) -0.0317(2) 0.0254(12) Uani 1 1 d . . . C37 C 0.2309(4) 0.7248(3) -0.0374(2) 0.0358(15) Uani 1 1 d . . . H37 H 0.2116 0.7481 -0.0078 0.043 Uiso 1 1 calc R . . C38 C 0.2384(5) 0.7560(3) -0.0844(3) 0.0419(17) Uani 1 1 d . . . H38 H 0.2237 0.7997 -0.0869 0.050 Uiso 1 1 calc R . . C39 C 0.2676(5) 0.7229(4) -0.1279(3) 0.0440(17) Uani 1 1 d . . . H39 H 0.2741 0.7441 -0.1602 0.053 Uiso 1 1 calc R . . C40 C 0.2868(5) 0.6601(4) -0.1242(3) 0.0447(17) Uani 1 1 d . . . H40 H 0.3055 0.6372 -0.1541 0.054 Uiso 1 1 calc R . . C41 C 0.2793(4) 0.6295(3) -0.0773(2) 0.0354(15) Uani 1 1 d . . . H41 H 0.2941 0.5858 -0.0757 0.042 Uiso 1 1 calc R . . C42 C 0.3443(4) 0.6408(3) 0.0565(2) 0.0275(13) Uani 1 1 d . . . C43 C 0.4111(4) 0.6852(3) 0.0398(2) 0.0301(14) Uani 1 1 d . . . H43 H 0.3982 0.7094 0.0096 0.036 Uiso 1 1 calc R . . C44 C 0.4941(4) 0.6953(3) 0.0650(3) 0.0351(15) Uani 1 1 d . . . H44 H 0.5371 0.7247 0.0512 0.042 Uiso 1 1 calc R . . C45 C 0.5152(4) 0.6627(3) 0.1107(3) 0.0404(16) Uani 1 1 d . . . H45 H 0.5717 0.6698 0.1285 0.049 Uiso 1 1 calc R . . C46 C 0.4509(5) 0.6196(3) 0.1290(3) 0.0424(17) Uani 1 1 d . . . H46 H 0.4633 0.5968 0.1599 0.051 Uiso 1 1 calc R . . C47 C 0.3687(4) 0.6094(3) 0.1027(3) 0.0374(15) Uani 1 1 d . . . H47 H 0.3264 0.5795 0.1167 0.045 Uiso 1 1 calc R . . C48 C 0.2419(4) 0.5482(3) 0.0183(2) 0.0310(14) Uani 1 1 d . . . C49 C 0.3204(5) 0.5124(3) 0.0052(3) 0.0461(18) Uani 1 1 d . . . H49 H 0.3788 0.5328 0.0048 0.055 Uiso 1 1 calc R . . C50 C 0.3161(5) 0.4481(3) -0.0073(3) 0.0458(18) Uani 1 1 d . . . H50 H 0.3708 0.4258 -0.0161 0.055 Uiso 1 1 calc R . . C51 C 0.2320(6) 0.4172(3) -0.0067(3) 0.052(2) Uani 1 1 d . . . H51 H 0.2285 0.3738 -0.0162 0.062 Uiso 1 1 calc R . . C52 C 0.1523(5) 0.4500(3) 0.0078(3) 0.0469(18) Uani 1 1 d . . . H52 H 0.0945 0.4289 0.0092 0.056 Uiso 1 1 calc R . . C53 C 0.1588(5) 0.5143(3) 0.0201(2) 0.0385(16) Uani 1 1 d . . . H53 H 0.1042 0.5360 0.0302 0.046 Uiso 1 1 calc R . . C54 C 0.6549(4) 0.3581(3) 0.5569(2) 0.0274(13) Uani 1 1 d . . . C55 C 0.5887(4) 0.3143(3) 0.5401(2) 0.0281(13) Uani 1 1 d . . . H55 H 0.6015 0.2901 0.5098 0.034 Uiso 1 1 calc R . . C56 C 0.5050(4) 0.3042(3) 0.5656(3) 0.0357(15) Uani 1 1 d . . . H56 H 0.4615 0.2750 0.5519 0.043 Uiso 1 1 calc R . . C57 C 0.4856(5) 0.3366(3) 0.6103(3) 0.0398(16) Uani 1 1 d . . . H57 H 0.4295 0.3291 0.6284 0.048 Uiso 1 1 calc R . . C58 C 0.5488(5) 0.3806(3) 0.6289(3) 0.0426(17) Uani 1 1 d . . . H58 H 0.5356 0.4037 0.6596 0.051 Uiso 1 1 calc R . . C59 C 0.6314(4) 0.3910(3) 0.6024(2) 0.0351(15) Uani 1 1 d . . . H59 H 0.6735 0.4214 0.6157 0.042 Uiso 1 1 calc R . . C60 C 0.7583(4) 0.4521(3) 0.5180(2) 0.0305(14) Uani 1 1 d . . . C61 C 0.6803(5) 0.4879(3) 0.5052(3) 0.0434(17) Uani 1 1 d . . . H61 H 0.6216 0.4678 0.5049 0.052 Uiso 1 1 calc R . . C62 C 0.6856(6) 0.5521(3) 0.4927(3) 0.0501(19) Uani 1 1 d . . . H62 H 0.6311 0.5745 0.4836 0.060 Uiso 1 1 calc R . . C63 C 0.7698(6) 0.5834(3) 0.4935(3) 0.050(2) Uani 1 1 d . . . H63 H 0.7740 0.6268 0.4843 0.060 Uiso 1 1 calc R . . C64 C 0.8469(5) 0.5500(3) 0.5077(3) 0.0442(17) Uani 1 1 d . . . H64 H 0.9049 0.5709 0.5093 0.053 Uiso 1 1 calc R . . C65 C 0.8414(5) 0.4855(3) 0.5200(2) 0.0380(16) Uani 1 1 d . . . H65 H 0.8961 0.4637 0.5299 0.046 Uiso 1 1 calc R . . C66 C 0.7490(4) 0.3401(3) 0.4686(2) 0.0279(13) Uani 1 1 d . . . C67 C 0.7197(4) 0.3704(3) 0.4231(2) 0.0365(15) Uani 1 1 d . . . H67 H 0.7038 0.4140 0.4246 0.044 Uiso 1 1 calc R . . C68 C 0.7132(5) 0.3394(4) 0.3761(3) 0.0438(17) Uani 1 1 d . . . H68 H 0.6950 0.3623 0.3461 0.053 Uiso 1 1 calc R . . C69 C 0.7324(5) 0.2768(4) 0.3718(3) 0.0438(17) Uani 1 1 d . . . H69 H 0.7267 0.2556 0.3395 0.053 Uiso 1 1 calc R . . C70 C 0.7604(5) 0.2443(3) 0.4158(3) 0.0442(18) Uani 1 1 d . . . H70 H 0.7736 0.2003 0.4137 0.053 Uiso 1 1 calc R . . C71 C 0.7692(4) 0.2752(3) 0.4625(2) 0.0358(15) Uani 1 1 d . . . H71 H 0.7897 0.2519 0.4919 0.043 Uiso 1 1 calc R . . C72 C 0.8419(4) 0.3497(3) 0.5586(2) 0.0268(13) Uani 1 1 d . . . C73 C 0.9282(4) 0.3396(3) 0.5350(2) 0.0289(13) Uani 1 1 d . . . H73 H 0.9328 0.3460 0.4986 0.035 Uiso 1 1 calc R . . C74 C 1.0074(4) 0.3209(3) 0.5617(3) 0.0408(17) Uani 1 1 d . . . H74 H 1.0638 0.3151 0.5435 0.049 Uiso 1 1 calc R . . C75 C 1.0037(5) 0.3106(3) 0.6152(3) 0.0422(17) Uani 1 1 d . . . H75 H 1.0567 0.2972 0.6339 0.051 Uiso 1 1 calc R . . C76 C 0.9211(4) 0.3205(3) 0.6398(3) 0.0389(16) Uani 1 1 d . . . H76 H 0.9174 0.3144 0.6763 0.047 Uiso 1 1 calc R . . C77 C 0.8428(4) 0.3392(3) 0.6127(3) 0.0337(14) Uani 1 1 d . . . H77 H 0.7870 0.3452 0.6315 0.040 Uiso 1 1 calc R . . O1WA O 0.9416(13) 0.2182(8) 0.2510(7) 0.208(9) Uiso 0.721(17) 1 d P A 1 O1WB O 0.9174(19) 0.1347(13) 0.2514(10) 0.105(13) Uiso 0.279(17) 1 d P A 2 O2WA O 0.8888(17) 0.3899(11) 0.2510(9) 0.267(12) Uiso 0.73(2) 1 d P B 1 O2WB O 0.9723(19) 0.4357(12) 0.2511(10) 0.093(12) Uiso 0.27(2) 1 d P B 2 O3WA O 0.8034(13) 0.0369(9) 0.3459(7) 0.145(5) Uiso 0.525(11) 1 d PU C 1 O3WB O 0.7387(15) 0.0943(10) 0.3311(8) 0.145(5) Uiso 0.475(11) 1 d PU C 2 O4WA O 0.7987(14) 0.0425(10) 0.1570(7) 0.196(10) Uiso 0.621(16) 1 d P D 1 O4WB O 0.7196(13) 0.1108(9) 0.1733(7) 0.091(8) Uiso 0.379(16) 1 d P D 2 O5WA O 0.546(2) 0.0956(13) 0.2493(11) 0.173(14) Uiso 0.391(18) 1 d P . . O5WB O 0.6000(12) 0.2152(8) 0.2484(7) 0.161(8) Uiso 0.609(18) 1 d P E 2 O6WA O 0.0252(13) 0.8363(9) 0.2522(7) 0.172(6) Uiso 0.603(12) 1 d PU F 1 O6WB O -0.052(2) 0.8952(13) 0.2512(11) 0.171(6) Uiso 0.397(12) 1 d PU F 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 0.0227(4) 0.0222(3) 0.0323(4) -0.0019(3) 0.0004(3) 0.0000(3) Zn2 0.0225(4) 0.0220(3) 0.0325(4) 0.0014(3) 0.0022(3) 0.0005(3) N1 0.025(3) 0.027(3) 0.038(3) 0.002(2) 0.005(2) -0.004(2) N2 0.024(3) 0.032(3) 0.044(3) -0.001(2) 0.009(2) 0.000(2) N3 0.026(3) 0.032(3) 0.032(3) 0.003(2) 0.000(2) 0.005(2) N4 0.023(3) 0.027(3) 0.033(3) -0.004(2) -0.002(2) -0.001(2) N5 0.026(3) 0.033(3) 0.036(3) 0.001(2) -0.003(2) -0.003(2) N6 0.022(3) 0.027(3) 0.037(3) -0.003(2) 0.004(2) 0.002(2) O1 0.033(2) 0.0201(19) 0.040(2) -0.0002(18) 0.0022(19) -0.0040(18) O2 0.040(3) 0.027(2) 0.027(2) 0.0007(17) 0.002(2) -0.0065(19) O3 0.042(3) 0.026(2) 0.028(2) -0.0037(17) 0.000(2) -0.0041(19) B1 0.018(4) 0.027(3) 0.040(4) -0.003(3) 0.002(3) 0.001(3) B2 0.024(4) 0.025(3) 0.042(4) 0.002(3) 0.000(3) 0.003(3) C1 0.036(4) 0.013(3) 0.053(4) -0.004(3) -0.002(3) 0.004(3) C2 0.036(4) 0.026(3) 0.038(4) 0.001(3) 0.000(3) -0.002(3) C3 0.032(4) 0.028(3) 0.046(4) 0.004(3) 0.006(3) -0.008(3) C4 0.025(3) 0.036(3) 0.027(3) 0.001(3) 0.003(3) -0.001(3) C5 0.035(4) 0.043(4) 0.039(4) -0.003(3) 0.007(3) -0.010(3) C6 0.022(4) 0.063(5) 0.056(5) -0.011(4) 0.005(3) 0.000(3) C7 0.034(4) 0.041(4) 0.060(5) -0.011(3) 0.001(4) 0.006(3) C8 0.034(4) 0.038(4) 0.050(4) -0.007(3) 0.008(3) -0.005(3) C9 0.030(4) 0.033(3) 0.035(3) 0.004(3) 0.002(3) 0.006(3) C10 0.025(3) 0.028(3) 0.035(3) 0.001(3) 0.003(3) 0.008(3) C11 0.036(4) 0.044(4) 0.043(4) 0.009(3) -0.002(3) 0.015(3) C12 0.032(4) 0.060(5) 0.047(4) 0.012(4) -0.006(3) 0.010(4) C13 0.031(4) 0.050(4) 0.062(5) 0.007(4) -0.001(4) -0.008(3) C14 0.029(4) 0.033(3) 0.052(4) 0.011(3) -0.002(3) -0.004(3) C15 0.040(4) 0.022(3) 0.040(4) -0.001(3) -0.002(3) -0.001(3) C16 0.028(4) 0.031(3) 0.044(4) -0.001(3) -0.002(3) -0.007(3) C17 0.030(4) 0.037(4) 0.027(3) -0.001(3) -0.001(3) -0.004(3) C18 0.025(4) 0.046(4) 0.040(4) -0.001(3) 0.000(3) -0.011(3) C19 0.022(4) 0.059(5) 0.053(4) 0.018(4) -0.005(3) 0.000(3) C20 0.034(4) 0.037(4) 0.063(5) 0.013(3) 0.003(4) 0.006(3) C21 0.033(4) 0.030(3) 0.055(4) 0.011(3) -0.004(3) 0.003(3) C22 0.030(4) 0.029(3) 0.041(4) -0.007(3) -0.004(3) 0.000(3) C23 0.030(4) 0.030(3) 0.034(3) 0.001(3) -0.001(3) 0.005(3) C24 0.032(4) 0.043(4) 0.042(4) -0.008(3) 0.000(3) 0.008(3) C25 0.035(4) 0.050(4) 0.057(5) -0.011(4) 0.008(4) 0.012(3) C26 0.021(4) 0.056(5) 0.077(5) -0.011(4) 0.009(4) -0.003(3) C27 0.028(4) 0.035(4) 0.053(4) -0.007(3) 0.006(3) 0.001(3) C28 0.017(3) 0.023(3) 0.046(4) 0.000(3) 0.000(3) 0.001(2) C29 0.058(5) 0.022(3) 0.057(4) -0.004(3) -0.003(4) -0.012(3) C30 0.019(3) 0.024(3) 0.040(4) 0.001(2) 0.005(3) -0.007(2) C31 0.027(3) 0.032(3) 0.042(4) 0.004(3) 0.003(3) 0.000(3) C32 0.035(4) 0.035(4) 0.043(4) -0.001(3) 0.010(3) 0.002(3) C33 0.027(4) 0.039(4) 0.056(5) 0.002(3) 0.014(3) 0.003(3) C34 0.018(3) 0.029(3) 0.060(5) 0.006(3) 0.000(3) -0.003(3) C35 0.029(4) 0.022(3) 0.044(4) -0.004(3) 0.003(3) 0.000(3) C36 0.012(3) 0.031(3) 0.033(3) 0.003(3) 0.001(2) -0.002(2) C37 0.026(4) 0.043(4) 0.038(4) 0.004(3) 0.007(3) -0.004(3) C38 0.028(4) 0.038(4) 0.060(5) 0.014(3) -0.006(3) 0.001(3) C39 0.028(4) 0.063(5) 0.040(4) 0.015(4) 0.001(3) -0.004(4) C40 0.032(4) 0.063(5) 0.039(4) 0.001(4) 0.006(3) 0.002(4) C41 0.020(3) 0.041(4) 0.045(4) 0.001(3) 0.000(3) 0.000(3) C42 0.017(3) 0.029(3) 0.037(3) -0.001(3) 0.004(3) 0.003(2) C43 0.020(3) 0.030(3) 0.041(4) -0.001(3) 0.004(3) 0.001(3) C44 0.026(4) 0.030(3) 0.049(4) -0.003(3) 0.011(3) -0.002(3) C45 0.024(3) 0.045(4) 0.053(4) -0.003(3) -0.007(3) 0.001(3) C46 0.029(4) 0.053(4) 0.045(4) 0.008(3) -0.001(3) 0.002(3) C47 0.019(3) 0.038(4) 0.055(4) 0.003(3) 0.002(3) -0.002(3) C48 0.027(3) 0.028(3) 0.039(4) 0.001(3) -0.003(3) 0.003(3) C49 0.045(5) 0.038(4) 0.055(5) 0.002(3) 0.005(4) 0.005(3) C50 0.048(5) 0.034(4) 0.055(4) -0.008(3) 0.002(4) 0.018(3) C51 0.088(7) 0.027(4) 0.040(4) 0.001(3) -0.003(4) 0.007(4) C52 0.053(5) 0.030(3) 0.058(5) 0.001(3) -0.007(4) -0.014(3) C53 0.041(4) 0.033(3) 0.042(4) 0.001(3) 0.007(3) 0.000(3) C54 0.019(3) 0.021(3) 0.042(4) 0.002(2) 0.001(3) 0.003(2) C55 0.022(3) 0.030(3) 0.032(3) 0.005(2) -0.003(3) 0.001(3) C56 0.022(3) 0.038(4) 0.046(4) 0.007(3) -0.002(3) -0.002(3) C57 0.025(4) 0.045(4) 0.050(4) 0.008(3) 0.012(3) 0.002(3) C58 0.031(4) 0.052(4) 0.045(4) -0.011(3) 0.007(3) 0.002(3) C59 0.023(3) 0.034(3) 0.048(4) -0.001(3) 0.000(3) -0.002(3) C60 0.029(4) 0.025(3) 0.038(3) 0.000(3) -0.003(3) -0.002(3) C61 0.042(4) 0.033(4) 0.056(4) 0.003(3) 0.000(4) 0.003(3) C62 0.056(5) 0.044(4) 0.051(4) 0.003(3) -0.003(4) 0.020(4) C63 0.079(6) 0.029(4) 0.041(4) 0.001(3) 0.001(4) 0.004(4) C64 0.051(5) 0.031(3) 0.051(4) -0.004(3) 0.006(4) -0.015(3) C65 0.042(4) 0.033(3) 0.039(4) -0.002(3) -0.001(3) 0.001(3) C66 0.010(3) 0.034(3) 0.040(3) -0.001(3) 0.007(3) -0.003(2) C67 0.020(3) 0.041(4) 0.048(4) -0.002(3) 0.004(3) 0.005(3) C68 0.031(4) 0.066(5) 0.034(4) -0.003(3) -0.001(3) -0.002(4) C69 0.030(4) 0.063(5) 0.039(4) -0.013(3) 0.004(3) -0.008(4) C70 0.031(4) 0.038(4) 0.064(5) -0.012(3) 0.010(4) -0.003(3) C71 0.027(4) 0.040(4) 0.040(4) 0.000(3) 0.003(3) 0.000(3) C72 0.021(3) 0.022(3) 0.038(3) 0.000(2) 0.001(3) -0.006(2) C73 0.025(3) 0.021(3) 0.040(3) 0.002(3) 0.003(3) -0.004(3) C74 0.021(3) 0.033(4) 0.068(5) -0.005(3) -0.001(3) -0.001(3) C75 0.026(4) 0.036(4) 0.064(5) 0.002(3) -0.014(3) 0.001(3) C76 0.033(4) 0.039(4) 0.045(4) 0.000(3) -0.004(3) 0.002(3) C77 0.024(3) 0.027(3) 0.050(4) -0.004(3) 0.000(3) 0.000(3) _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(4) . ? Zn1 O3 2.011(4) . ? Zn1 N6 2.049(5) . ? Zn1 N5 2.059(5) . ? Zn1 N4 2.250(5) . ? Zn1 Zn2 3.4541(10) . ? Zn2 O1 1.962(4) . ? Zn2 O2 2.013(4) . ? Zn2 N2 2.044(5) . ? Zn2 N3 2.046(5) . ? Zn2 N1 2.247(5) . ? N1 C9 1.467(8) . ? N1 C3 1.473(7) . ? N1 C2 1.503(7) . ? N2 C8 1.324(8) . ? N2 C4 1.357(7) . ? N3 C10 1.346(7) . ? N3 C14 1.348(8) . ? N4 C22 1.469(7) . ? N4 C16 1.479(7) . ? N4 C15 1.509(7) . ? N5 C21 1.328(7) . ? N5 C17 1.346(7) . ? N6 C23 1.336(7) . ? N6 C27 1.348(8) . ? O1 C1 1.415(6) . ? O2 C28 1.250(7) . ? O3 C28 1.250(7) . ? B1 C42 1.610(9) . ? B1 C48 1.650(9) . ? B1 C30 1.654(9) . ? B1 C36 1.669(9) . ? B2 C72 1.630(9) . ? B2 C54 1.635(9) . ? B2 C60 1.657(9) . ? B2 C66 1.672(9) . ? C1 C15 1.506(8) . ? C1 C2 1.520(8) . ? C3 C4 1.510(8) . ? C4 C5 1.395(8) . ? C5 C6 1.375(9) . ? C6 C7 1.367(9) . ? C7 C8 1.378(9) . ? C9 C10 1.510(8) . ? C10 C11 1.390(8) . ? C11 C12 1.379(10) . ? C12 C13 1.389(9) . ? C13 C14 1.370(9) . ? C16 C17 1.506(8) . ? C17 C18 1.392(8) . ? C18 C19 1.376(9) . ? C19 C20 1.380(9) . ? C20 C21 1.368(9) . ? C22 C23 1.521(8) . ? C23 C24 1.391(8) . ? C24 C25 1.389(9) . ? C25 C26 1.396(9) . ? C26 C27 1.365(9) . ? C28 C29 1.519(8) . ? C30 C31 1.399(8) . ? C30 C35 1.404(8) . ? C31 C32 1.393(8) . ? C32 C33 1.370(9) . ? C33 C34 1.372(9) . ? C34 C35 1.396(8) . ? C36 C41 1.402(8) . ? C36 C37 1.408(8) . ? C37 C38 1.384(9) . ? C38 C39 1.385(9) . ? C39 C40 1.361(10) . ? C40 C41 1.374(9) . ? C42 C47 1.409(8) . ? C42 C43 1.414(8) . ? C43 C44 1.383(8) . ? C44 C45 1.398(9) . ? C45 C46 1.385(9) . ? C46 C47 1.387(9) . ? C48 C53 1.402(9) . ? C48 C49 1.406(9) . ? C49 C50 1.396(9) . ? C50 C51 1.382(11) . ? C51 C52 1.398(10) . ? C52 C53 1.399(9) . ? C54 C55 1.402(8) . ? C54 C59 1.406(8) . ? C55 C56 1.395(8) . ? C56 C57 1.368(9) . ? C57 C58 1.390(9) . ? C58 C59 1.394(8) . ? C60 C65 1.396(9) . ? C60 C61 1.399(9) . ? C61 C62 1.396(9) . ? C62 C63 1.387(11) . ? C63 C64 1.371(10) . ? C64 C65 1.401(9) . ? C66 C67 1.403(8) . ? C66 C71 1.410(8) . ? C67 C68 1.381(9) . ? C68 C69 1.356(10) . ? C69 C70 1.386(10) . ? C70 C71 1.375(9) . ? C72 C73 1.405(8) . ? C72 C77 1.411(8) . ? C73 C74 1.394(9) . ? C74 C75 1.396(10) . ? C75 C76 1.370(9) . ? C76 C77 1.390(8) . ? 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 O3 99.07(16) . . ? O1 Zn1 N6 113.43(18) . . ? O3 Zn1 N6 100.12(18) . . ? O1 Zn1 N5 120.87(19) . . ? O3 Zn1 N5 100.51(18) . . ? N6 Zn1 N5 117.0(2) . . ? O1 Zn1 N4 81.53(16) . . ? O3 Zn1 N4 179.37(18) . . ? N6 Zn1 N4 79.80(18) . . ? N5 Zn1 N4 79.00(18) . . ? O1 Zn1 Zn2 28.28(11) . . ? O3 Zn1 Zn2 72.23(11) . . ? N6 Zn1 Zn2 126.25(14) . . ? N5 Zn1 Zn2 116.71(14) . . ? N4 Zn1 Zn2 108.32(12) . . ? O1 Zn2 O2 99.01(15) . . ? O1 Zn2 N2 120.94(19) . . ? O2 Zn2 N2 100.28(18) . . ? O1 Zn2 N3 113.66(18) . . ? O2 Zn2 N3 100.04(18) . . ? N2 Zn2 N3 116.9(2) . . ? O1 Zn2 N1 81.50(16) . . ? O2 Zn2 N1 179.37(18) . . ? N2 Zn2 N1 79.13(18) . . ? N3 Zn2 N1 80.07(19) . . ? O1 Zn2 Zn1 28.23(11) . . ? O2 Zn2 Zn1 72.22(11) . . ? N2 Zn2 Zn1 116.69(15) . . ? N3 Zn2 Zn1 126.37(14) . . ? N1 Zn2 Zn1 108.23(13) . . ? C9 N1 C3 112.8(5) . . ? C9 N1 C2 113.3(5) . . ? C3 N1 C2 112.9(5) . . ? C9 N1 Zn2 105.9(3) . . ? C3 N1 Zn2 108.0(3) . . ? C2 N1 Zn2 103.0(3) . . ? C8 N2 C4 119.1(5) . . ? C8 N2 Zn2 123.8(4) . . ? C4 N2 Zn2 117.1(4) . . ? C10 N3 C14 119.4(5) . . ? C10 N3 Zn2 116.2(4) . . ? C14 N3 Zn2 123.9(4) . . ? C22 N4 C16 112.1(5) . . ? C22 N4 C15 114.2(5) . . ? C16 N4 C15 112.8(5) . . ? C22 N4 Zn1 106.5(3) . . ? C16 N4 Zn1 107.7(3) . . ? C15 N4 Zn1 102.6(3) . . ? C21 N5 C17 120.5(5) . . ? C21 N5 Zn1 122.8(4) . . ? C17 N5 Zn1 116.8(4) . . ? C23 N6 C27 119.6(5) . . ? C23 N6 Zn1 116.1(4) . . ? C27 N6 Zn1 123.9(4) . . ? C1 O1 Zn1 114.2(4) . . ? C1 O1 Zn2 114.2(4) . . ? Zn1 O1 Zn2 123.49(18) . . ? C28 O2 Zn2 134.8(4) . . ? C28 O3 Zn1 134.9(4) . . ? C42 B1 C48 108.5(5) . . ? C42 B1 C30 112.2(5) . . ? C48 B1 C30 109.4(5) . . ? C42 B1 C36 109.4(5) . . ? C48 B1 C36 108.6(5) . . ? C30 B1 C36 108.8(5) . . ? C72 B2 C54 112.5(5) . . ? C72 B2 C60 110.1(5) . . ? C54 B2 C60 109.1(5) . . ? C72 B2 C66 109.0(5) . . ? C54 B2 C66 108.1(5) . . ? C60 B2 C66 108.0(5) . . ? O1 C1 C15 109.1(5) . . ? O1 C1 C2 108.9(5) . . ? C15 C1 C2 114.0(5) . . ? N1 C2 C1 107.4(5) . . ? N1 C3 C4 111.6(5) . . ? N2 C4 C5 120.7(6) . . ? N2 C4 C3 118.4(5) . . ? C5 C4 C3 120.8(5) . . ? C6 C5 C4 118.7(6) . . ? C7 C6 C5 120.1(6) . . ? C6 C7 C8 118.6(6) . . ? N2 C8 C7 122.8(6) . . ? N1 C9 C10 112.1(5) . . ? N3 C10 C11 121.6(6) . . ? N3 C10 C9 117.1(5) . . ? C11 C10 C9 121.1(6) . . ? C12 C11 C10 118.7(6) . . ? C11 C12 C13 119.2(6) . . ? C14 C13 C12 119.6(7) . . ? N3 C14 C13 121.5(6) . . ? C1 C15 N4 107.8(5) . . ? N4 C16 C17 111.8(5) . . ? N5 C17 C18 120.0(6) . . ? N5 C17 C16 118.9(5) . . ? C18 C17 C16 121.0(5) . . ? C19 C18 C17 119.6(6) . . ? C18 C19 C20 118.8(6) . . ? C21 C20 C19 119.4(6) . . ? N5 C21 C20 121.7(6) . . ? N4 C22 C23 110.6(5) . . ? N6 C23 C24 121.7(6) . . ? N6 C23 C22 118.1(5) . . ? C24 C23 C22 119.9(5) . . ? C25 C24 C23 118.7(6) . . ? C24 C25 C26 118.7(6) . . ? C27 C26 C25 119.4(7) . . ? N6 C27 C26 121.8(6) . . ? O2 C28 O3 125.8(5) . . ? O2 C28 C29 117.1(6) . . ? O3 C28 C29 117.1(6) . . ? C31 C30 C35 114.1(5) . . ? C31 C30 B1 123.5(6) . . ? C35 C30 B1 122.4(5) . . ? C32 C31 C30 122.4(6) . . ? C33 C32 C31 121.8(6) . . ? C32 C33 C34 118.0(6) . . ? C33 C34 C35 120.4(6) . . ? C34 C35 C30 123.4(6) . . ? C41 C36 C37 114.8(5) . . ? C41 C36 B1 123.8(5) . . ? C37 C36 B1 121.2(5) . . ? C38 C37 C36 122.7(6) . . ? C37 C38 C39 119.4(6) . . ? C40 C39 C38 119.9(6) . . ? C39 C40 C41 120.2(7) . . ? C40 C41 C36 123.0(6) . . ? C47 C42 C43 113.5(5) . . ? C47 C42 B1 121.6(5) . . ? C43 C42 B1 124.9(5) . . ? C44 C43 C42 123.7(6) . . ? C43 C44 C45 120.6(6) . . ? C46 C45 C44 117.6(6) . . ? C45 C46 C47 121.0(6) . . ? C46 C47 C42 123.6(6) . . ? C53 C48 C49 115.3(6) . . ? C53 C48 B1 123.8(6) . . ? C49 C48 B1 120.7(6) . . ? C50 C49 C48 122.9(7) . . ? C51 C50 C49 119.8(7) . . ? C50 C51 C52 119.7(6) . . ? C51 C52 C53 119.2(7) . . ? C52 C53 C48 123.1(7) . . ? C55 C54 C59 114.7(5) . . ? C55 C54 B2 125.5(5) . . ? C59 C54 B2 119.7(5) . . ? C56 C55 C54 123.3(6) . . ? C57 C56 C55 119.9(6) . . ? C56 C57 C58 119.3(6) . . ? C57 C58 C59 120.1(6) . . ? C58 C59 C54 122.6(6) . . ? C65 C60 C61 115.6(6) . . ? C65 C60 B2 123.0(6) . . ? C61 C60 B2 121.3(6) . . ? C62 C61 C60 122.3(7) . . ? C63 C62 C61 120.6(7) . . ? C64 C63 C62 118.3(7) . . ? C63 C64 C65 121.0(7) . . ? C60 C65 C64 122.1(7) . . ? C67 C66 C71 114.4(6) . . ? C67 C66 B2 124.0(5) . . ? C71 C66 B2 121.4(5) . . ? C68 C67 C66 122.5(6) . . ? C69 C68 C67 121.3(7) . . ? C68 C69 C70 118.5(6) . . ? C71 C70 C69 120.5(6) . . ? C70 C71 C66 122.7(6) . . ? C73 C72 C77 113.3(6) . . ? C73 C72 B2 123.1(5) . . ? C77 C72 B2 123.5(5) . . ? C74 C73 C72 124.1(6) . . ? C73 C74 C75 119.9(6) . . ? C76 C75 C74 117.9(6) . . ? C75 C76 C77 121.5(6) . . ? C76 C77 C72 123.2(6) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 Zn1 Zn2 O1 -160.9(3) . . . . ? N6 Zn1 Zn2 O1 -71.2(3) . . . . ? N5 Zn1 Zn2 O1 106.1(3) . . . . ? N4 Zn1 Zn2 O1 19.4(3) . . . . ? O1 Zn1 Zn2 O2 160.9(3) . . . . ? O3 Zn1 Zn2 O2 0.07(18) . . . . ? N6 Zn1 Zn2 O2 89.7(2) . . . . ? N5 Zn1 Zn2 O2 -93.0(2) . . . . ? N4 Zn1 Zn2 O2 -179.62(18) . . . . ? O1 Zn1 Zn2 N2 -106.3(3) . . . . ? O3 Zn1 Zn2 N2 92.9(2) . . . . ? N6 Zn1 Zn2 N2 -177.5(2) . . . . ? N5 Zn1 Zn2 N2 -0.2(2) . . . . ? N4 Zn1 Zn2 N2 -86.8(2) . . . . ? O1 Zn1 Zn2 N3 71.4(3) . . . . ? O3 Zn1 Zn2 N3 -89.4(2) . . . . ? N6 Zn1 Zn2 N3 0.2(2) . . . . ? N5 Zn1 Zn2 N3 177.5(2) . . . . ? N4 Zn1 Zn2 N3 90.9(2) . . . . ? O1 Zn1 Zn2 N1 -19.5(3) . . . . ? O3 Zn1 Zn2 N1 179.61(18) . . . . ? N6 Zn1 Zn2 N1 -90.7(2) . . . . ? N5 Zn1 Zn2 N1 86.6(2) . . . . ? N4 Zn1 Zn2 N1 -0.09(18) . . . . ? O1 Zn2 N1 C9 134.9(4) . . . . ? O2 Zn2 N1 C9 -81(19) . . . . ? N2 Zn2 N1 C9 -101.2(4) . . . . ? N3 Zn2 N1 C9 18.9(4) . . . . ? Zn1 Zn2 N1 C9 144.1(3) . . . . ? O1 Zn2 N1 C3 -104.0(4) . . . . ? O2 Zn2 N1 C3 40(19) . . . . ? N2 Zn2 N1 C3 19.9(4) . . . . ? N3 Zn2 N1 C3 140.0(4) . . . . ? Zn1 Zn2 N1 C3 -94.8(4) . . . . ? O1 Zn2 N1 C2 15.6(4) . . . . ? O2 Zn2 N1 C2 160(18) . . . . ? N2 Zn2 N1 C2 139.6(4) . . . . ? N3 Zn2 N1 C2 -100.3(4) . . . . ? Zn1 Zn2 N1 C2 24.8(4) . . . . ? O1 Zn2 N2 C8 -116.6(5) . . . . ? O2 Zn2 N2 C8 -9.4(6) . . . . ? N3 Zn2 N2 C8 97.5(5) . . . . ? N1 Zn2 N2 C8 170.3(6) . . . . ? Zn1 Zn2 N2 C8 -84.6(5) . . . . ? O1 Zn2 N2 C4 62.7(5) . . . . ? O2 Zn2 N2 C4 169.8(4) . . . . ? N3 Zn2 N2 C4 -83.2(5) . . . . ? N1 Zn2 N2 C4 -10.4(4) . . . . ? Zn1 Zn2 N2 C4 94.7(4) . . . . ? O1 Zn2 N3 C10 -79.5(4) . . . . ? O2 Zn2 N3 C10 176.0(4) . . . . ? N2 Zn2 N3 C10 68.9(5) . . . . ? N1 Zn2 N3 C10 -3.4(4) . . . . ? Zn1 Zn2 N3 C10 -108.8(4) . . . . ? O1 Zn2 N3 C14 92.6(5) . . . . ? O2 Zn2 N3 C14 -12.0(5) . . . . ? N2 Zn2 N3 C14 -119.0(5) . . . . ? N1 Zn2 N3 C14 168.6(5) . . . . ? Zn1 Zn2 N3 C14 63.3(5) . . . . ? O1 Zn1 N4 C22 -135.5(4) . . . . ? O3 Zn1 N4 C22 63(17) . . . . ? N6 Zn1 N4 C22 -19.7(4) . . . . ? N5 Zn1 N4 C22 100.6(4) . . . . ? Zn2 Zn1 N4 C22 -144.7(3) . . . . ? O1 Zn1 N4 C16 104.1(4) . . . . ? O3 Zn1 N4 C16 -58(17) . . . . ? N6 Zn1 N4 C16 -140.1(4) . . . . ? N5 Zn1 N4 C16 -19.8(4) . . . . ? Zn2 Zn1 N4 C16 94.9(3) . . . . ? O1 Zn1 N4 C15 -15.2(3) . . . . ? O3 Zn1 N4 C15 -177(100) . . . . ? N6 Zn1 N4 C15 100.6(4) . . . . ? N5 Zn1 N4 C15 -139.1(4) . . . . ? Zn2 Zn1 N4 C15 -24.4(4) . . . . ? O1 Zn1 N5 C21 117.0(5) . . . . ? O3 Zn1 N5 C21 9.7(5) . . . . ? N6 Zn1 N5 C21 -97.4(5) . . . . ? N4 Zn1 N5 C21 -169.9(5) . . . . ? Zn2 Zn1 N5 C21 85.0(5) . . . . ? O1 Zn1 N5 C17 -62.4(5) . . . . ? O3 Zn1 N5 C17 -169.7(4) . . . . ? N6 Zn1 N5 C17 83.2(4) . . . . ? N4 Zn1 N5 C17 10.7(4) . . . . ? Zn2 Zn1 N5 C17 -94.4(4) . . . . ? O1 Zn1 N6 C23 79.9(4) . . . . ? O3 Zn1 N6 C23 -175.5(4) . . . . ? N5 Zn1 N6 C23 -68.1(5) . . . . ? N4 Zn1 N6 C23 3.9(4) . . . . ? Zn2 Zn1 N6 C23 109.2(4) . . . . ? O1 Zn1 N6 C27 -93.2(5) . . . . ? O3 Zn1 N6 C27 11.4(5) . . . . ? N5 Zn1 N6 C27 118.8(5) . . . . ? N4 Zn1 N6 C27 -169.2(5) . . . . ? Zn2 Zn1 N6 C27 -63.9(5) . . . . ? O3 Zn1 O1 C1 165.2(4) . . . . ? N6 Zn1 O1 C1 -89.5(4) . . . . ? N5 Zn1 O1 C1 57.1(4) . . . . ? N4 Zn1 O1 C1 -14.6(4) . . . . ? Zn2 Zn1 O1 C1 146.8(5) . . . . ? O3 Zn1 O1 Zn2 18.4(3) . . . . ? N6 Zn1 O1 Zn2 123.7(2) . . . . ? N5 Zn1 O1 Zn2 -89.7(3) . . . . ? N4 Zn1 O1 Zn2 -161.4(3) . . . . ? O2 Zn2 O1 C1 -165.1(4) . . . . ? N2 Zn2 O1 C1 -57.3(4) . . . . ? N3 Zn2 O1 C1 89.7(4) . . . . ? N1 Zn2 O1 C1 14.5(4) . . . . ? Zn1 Zn2 O1 C1 -146.8(5) . . . . ? O2 Zn2 O1 Zn1 -18.4(3) . . . . ? N2 Zn2 O1 Zn1 89.4(3) . . . . ? N3 Zn2 O1 Zn1 -123.6(3) . . . . ? N1 Zn2 O1 Zn1 161.3(3) . . . . ? O1 Zn2 O2 C28 9.6(6) . . . . ? N2 Zn2 O2 C28 -114.3(6) . . . . ? N3 Zn2 O2 C28 125.7(6) . . . . ? N1 Zn2 O2 C28 -135(18) . . . . ? Zn1 Zn2 O2 C28 0.6(5) . . . . ? O1 Zn1 O3 C28 -9.8(6) . . . . ? N6 Zn1 O3 C28 -125.8(6) . . . . ? N5 Zn1 O3 C28 114.1(6) . . . . ? N4 Zn1 O3 C28 152(17) . . . . ? Zn2 Zn1 O3 C28 -0.8(5) . . . . ? Zn1 O1 C1 C15 42.6(6) . . . . ? Zn2 O1 C1 C15 -167.4(4) . . . . ? Zn1 O1 C1 C2 167.6(4) . . . . ? Zn2 O1 C1 C2 -42.4(6) . . . . ? C9 N1 C2 C1 -154.3(5) . . . . ? C3 N1 C2 C1 75.9(6) . . . . ? Zn2 N1 C2 C1 -40.4(5) . . . . ? O1 C1 C2 N1 55.9(6) . . . . ? C15 C1 C2 N1 178.0(5) . . . . ? C9 N1 C3 C4 91.1(6) . . . . ? C2 N1 C3 C4 -138.9(5) . . . . ? Zn2 N1 C3 C4 -25.6(6) . . . . ? C8 N2 C4 C5 2.0(9) . . . . ? Zn2 N2 C4 C5 -177.4(5) . . . . ? C8 N2 C4 C3 177.8(6) . . . . ? Zn2 N2 C4 C3 -1.5(7) . . . . ? N1 C3 C4 N2 19.7(8) . . . . ? N1 C3 C4 C5 -164.4(5) . . . . ? N2 C4 C5 C6 -1.6(9) . . . . ? C3 C4 C5 C6 -177.3(6) . . . . ? C4 C5 C6 C7 0.5(10) . . . . ? C5 C6 C7 C8 0.2(11) . . . . ? C4 N2 C8 C7 -1.3(10) . . . . ? Zn2 N2 C8 C7 178.0(5) . . . . ? C6 C7 C8 N2 0.2(11) . . . . ? C3 N1 C9 C10 -148.3(5) . . . . ? C2 N1 C9 C10 81.9(6) . . . . ? Zn2 N1 C9 C10 -30.3(5) . . . . ? C14 N3 C10 C11 -0.7(9) . . . . ? Zn2 N3 C10 C11 171.7(5) . . . . ? C14 N3 C10 C9 174.1(5) . . . . ? Zn2 N3 C10 C9 -13.5(7) . . . . ? N1 C9 C10 N3 31.2(7) . . . . ? N1 C9 C10 C11 -154.0(6) . . . . ? N3 C10 C11 C12 0.6(9) . . . . ? C9 C10 C11 C12 -173.9(6) . . . . ? C10 C11 C12 C13 -0.4(10) . . . . ? C11 C12 C13 C14 0.3(11) . . . . ? C10 N3 C14 C13 0.6(9) . . . . ? Zn2 N3 C14 C13 -171.2(5) . . . . ? C12 C13 C14 N3 -0.4(11) . . . . ? O1 C1 C15 N4 -55.9(6) . . . . ? C2 C1 C15 N4 -177.9(5) . . . . ? C22 N4 C15 C1 154.9(5) . . . . ? C16 N4 C15 C1 -75.6(6) . . . . ? Zn1 N4 C15 C1 40.1(5) . . . . ? C22 N4 C16 C17 -91.5(6) . . . . ? C15 N4 C16 C17 137.9(5) . . . . ? Zn1 N4 C16 C17 25.4(6) . . . . ? C21 N5 C17 C18 -2.2(9) . . . . ? Zn1 N5 C17 C18 177.3(4) . . . . ? C21 N5 C17 C16 -178.4(6) . . . . ? Zn1 N5 C17 C16 1.0(7) . . . . ? N4 C16 C17 N5 -19.2(8) . . . . ? N4 C16 C17 C18 164.6(5) . . . . ? N5 C17 C18 C19 1.4(9) . . . . ? C16 C17 C18 C19 177.6(6) . . . . ? C17 C18 C19 C20 -1.0(10) . . . . ? C18 C19 C20 C21 1.3(10) . . . . ? C17 N5 C21 C20 2.5(10) . . . . ? Zn1 N5 C21 C20 -176.9(5) . . . . ? C19 C20 C21 N5 -2.1(10) . . . . ? C16 N4 C22 C23 148.3(5) . . . . ? C15 N4 C22 C23 -81.8(6) . . . . ? Zn1 N4 C22 C23 30.7(5) . . . . ? C27 N6 C23 C24 0.9(9) . . . . ? Zn1 N6 C23 C24 -172.5(5) . . . . ? C27 N6 C23 C22 -173.1(6) . . . . ? Zn1 N6 C23 C22 13.5(7) . . . . ? N4 C22 C23 N6 -31.4(7) . . . . ? N4 C22 C23 C24 154.5(5) . . . . ? N6 C23 C24 C25 -0.4(10) . . . . ? C22 C23 C24 C25 173.5(6) . . . . ? C23 C24 C25 C26 0.0(10) . . . . ? C24 C25 C26 C27 -0.1(11) . . . . ? C23 N6 C27 C26 -1.0(10) . . . . ? Zn1 N6 C27 C26 171.9(5) . . . . ? C25 C26 C27 N6 0.6(11) . . . . ? Zn2 O2 C28 O3 -1.3(10) . . . . ? Zn2 O2 C28 C29 178.3(4) . . . . ? Zn1 O3 C28 O2 1.5(10) . . . . ? Zn1 O3 C28 C29 -178.1(4) . . . . ? C42 B1 C30 C31 -23.5(8) . . . . ? C48 B1 C30 C31 96.9(6) . . . . ? C36 B1 C30 C31 -144.6(5) . . . . ? C42 B1 C30 C35 159.8(5) . . . . ? C48 B1 C30 C35 -79.8(7) . . . . ? C36 B1 C30 C35 38.6(7) . . . . ? C35 C30 C31 C32 -0.3(8) . . . . ? B1 C30 C31 C32 -177.3(5) . . . . ? C30 C31 C32 C33 -0.2(9) . . . . ? C31 C32 C33 C34 0.6(10) . . . . ? C32 C33 C34 C35 -0.5(9) . . . . ? C33 C34 C35 C30 0.1(9) . . . . ? C31 C30 C35 C34 0.4(8) . . . . ? B1 C30 C35 C34 177.4(5) . . . . ? C42 B1 C36 C41 94.2(6) . . . . ? C48 B1 C36 C41 -24.0(8) . . . . ? C30 B1 C36 C41 -142.9(5) . . . . ? C42 B1 C36 C37 -79.8(7) . . . . ? C48 B1 C36 C37 162.1(5) . . . . ? C30 B1 C36 C37 43.1(7) . . . . ? C41 C36 C37 C38 0.4(9) . . . . ? B1 C36 C37 C38 174.9(6) . . . . ? C36 C37 C38 C39 -0.8(10) . . . . ? C37 C38 C39 C40 1.3(10) . . . . ? C38 C39 C40 C41 -1.4(11) . . . . ? C39 C40 C41 C36 1.0(10) . . . . ? C37 C36 C41 C40 -0.5(9) . . . . ? B1 C36 C41 C40 -174.8(6) . . . . ? C48 B1 C42 C47 -51.1(7) . . . . ? C30 B1 C42 C47 69.8(7) . . . . ? C36 B1 C42 C47 -169.4(5) . . . . ? C48 B1 C42 C43 128.2(6) . . . . ? C30 B1 C42 C43 -110.8(6) . . . . ? C36 B1 C42 C43 10.0(8) . . . . ? C47 C42 C43 C44 2.5(8) . . . . ? B1 C42 C43 C44 -176.9(6) . . . . ? C42 C43 C44 C45 -2.4(9) . . . . ? C43 C44 C45 C46 0.9(9) . . . . ? C44 C45 C46 C47 0.1(10) . . . . ? C45 C46 C47 C42 0.2(10) . . . . ? C43 C42 C47 C46 -1.4(9) . . . . ? B1 C42 C47 C46 178.0(6) . . . . ? C42 B1 C48 C53 145.0(6) . . . . ? C30 B1 C48 C53 22.4(8) . . . . ? C36 B1 C48 C53 -96.3(7) . . . . ? C42 B1 C48 C49 -39.6(8) . . . . ? C30 B1 C48 C49 -162.2(6) . . . . ? C36 B1 C48 C49 79.1(7) . . . . ? C53 C48 C49 C50 2.4(10) . . . . ? B1 C48 C49 C50 -173.4(6) . . . . ? C48 C49 C50 C51 -0.3(11) . . . . ? C49 C50 C51 C52 -1.9(11) . . . . ? C50 C51 C52 C53 1.8(11) . . . . ? C51 C52 C53 C48 0.5(10) . . . . ? C49 C48 C53 C52 -2.5(10) . . . . ? B1 C48 C53 C52 173.2(6) . . . . ? C72 B2 C54 C55 -110.8(6) . . . . ? C60 B2 C54 C55 126.8(6) . . . . ? C66 B2 C54 C55 9.7(8) . . . . ? C72 B2 C54 C59 71.7(7) . . . . ? C60 B2 C54 C59 -50.7(7) . . . . ? C66 B2 C54 C59 -167.9(5) . . . . ? C59 C54 C55 C56 1.1(9) . . . . ? B2 C54 C55 C56 -176.5(6) . . . . ? C54 C55 C56 C57 -2.2(9) . . . . ? C55 C56 C57 C58 1.9(10) . . . . ? C56 C57 C58 C59 -0.8(10) . . . . ? C57 C58 C59 C54 -0.3(10) . . . . ? C55 C54 C59 C58 0.1(9) . . . . ? B2 C54 C59 C58 177.9(6) . . . . ? C72 B2 C60 C65 21.4(8) . . . . ? C54 B2 C60 C65 145.3(6) . . . . ? C66 B2 C60 C65 -97.5(7) . . . . ? C72 B2 C60 C61 -162.1(6) . . . . ? C54 B2 C60 C61 -38.3(8) . . . . ? C66 B2 C60 C61 79.0(7) . . . . ? C65 C60 C61 C62 2.9(10) . . . . ? B2 C60 C61 C62 -173.9(6) . . . . ? C60 C61 C62 C63 -1.0(11) . . . . ? C61 C62 C63 C64 -1.3(11) . . . . ? C62 C63 C64 C65 1.7(10) . . . . ? C61 C60 C65 C64 -2.5(10) . . . . ? B2 C60 C65 C64 174.2(6) . . . . ? C63 C64 C65 C60 0.3(10) . . . . ? C72 B2 C66 C67 -143.1(5) . . . . ? C54 B2 C66 C67 94.3(6) . . . . ? C60 B2 C66 C67 -23.5(8) . . . . ? C72 B2 C66 C71 42.5(7) . . . . ? C54 B2 C66 C71 -80.1(7) . . . . ? C60 B2 C66 C71 162.0(5) . . . . ? C71 C66 C67 C68 -1.2(9) . . . . ? B2 C66 C67 C68 -176.1(6) . . . . ? C66 C67 C68 C69 2.0(10) . . . . ? C67 C68 C69 C70 -1.1(10) . . . . ? C68 C69 C70 C71 -0.5(10) . . . . ? C69 C70 C71 C66 1.3(10) . . . . ? C67 C66 C71 C70 -0.4(9) . . . . ? B2 C66 C71 C70 174.6(6) . . . . ? C54 B2 C72 C73 159.2(5) . . . . ? C60 B2 C72 C73 -79.0(7) . . . . ? C66 B2 C72 C73 39.3(7) . . . . ? C54 B2 C72 C77 -24.3(8) . . . . ? C60 B2 C72 C77 97.6(6) . . . . ? C66 B2 C72 C77 -144.2(5) . . . . ? C77 C72 C73 C74 0.3(8) . . . . ? B2 C72 C73 C74 177.1(5) . . . . ? C72 C73 C74 C75 0.4(9) . . . . ? C73 C74 C75 C76 -1.0(9) . . . . ? C74 C75 C76 C77 1.0(10) . . . . ? C75 C76 C77 C72 -0.4(10) . . . . ? C73 C72 C77 C76 -0.3(8) . . . . ? B2 C72 C77 C76 -177.1(6) . . . . ? _diffrn_measured_fraction_theta_max 0.960 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.960 _refine_diff_density_max 1.845 _refine_diff_density_min -0.681 _refine_diff_density_rms 0.194 data_ifn195h _database_code_CSD 173905 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C65 H86 N8 O18 Zn4' _chemical_formula_weight 1528.90 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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.929(5) _cell_length_b 19.961(5) _cell_length_c 18.994(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.000(4) _cell_angle_gamma 90.00 _cell_volume 7935(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.280 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3184 _exptl_absorpt_coefficient_mu 1.259 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7779 _exptl_absorpt_correction_T_max 0.8636 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 44661 _diffrn_reflns_av_R_equivalents 0.1402 _diffrn_reflns_av_sigmaI/netI 0.2844 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 0.97 _diffrn_reflns_theta_max 28.55 _reflns_number_total 19085 _reflns_number_gt 5712 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1457P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19085 _refine_ls_number_parameters 859 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.2725 _refine_ls_R_factor_gt 0.0927 _refine_ls_wR_factor_ref 0.3120 _refine_ls_wR_factor_gt 0.2453 _refine_ls_goodness_of_fit_ref 0.872 _refine_ls_restrained_S_all 0.872 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.16582(5) 0.61484(6) 0.06785(6) 0.0424(3) Uani 1 1 d . . . Zn2 Zn 0.33427(5) 0.61487(6) 0.06787(6) 0.0428(3) Uani 1 1 d . . . Zn2A Zn 0.66540(5) 0.50470(6) 0.36563(6) 0.0483(3) Uani 1 1 d . . . Zn1A Zn 0.83468(5) 0.50467(6) 0.36567(6) 0.0481(3) Uani 1 1 d . . . O1 O 0.2500(3) 0.6326(3) 0.0253(3) 0.0458(17) Uani 1 1 d . . . O2 O 0.3871(3) 0.6843(3) 0.1120(3) 0.0522(18) Uani 1 1 d . . . O3 O 0.1135(3) 0.6842(4) 0.1120(3) 0.0553(19) Uani 1 1 d . . . O4 O 0.3036(3) 0.5731(4) 0.1606(3) 0.059(2) Uani 1 1 d . . . O5 O 0.1963(3) 0.5741(4) 0.1609(3) 0.0559(19) Uani 1 1 d . . . O1A O 0.7500(3) 0.4620(3) 0.3620(3) 0.0464(17) Uani 1 1 d . . . O2A O 0.6173(3) 0.5273(4) 0.2800(4) 0.066(2) Uani 1 1 d . . . O3A O 0.8833(4) 0.5276(4) 0.2790(4) 0.072(2) Uani 1 1 d . . . O4A O 0.6962(4) 0.5995(4) 0.3856(5) 0.084(3) Uani 1 1 d . . . O5A O 0.8042(4) 0.6000(4) 0.3848(5) 0.078(3) Uani 1 1 d . . . N1 N 0.3685(4) 0.6424(4) -0.0388(4) 0.046(2) Uani 1 1 d . . . N2 N 0.3738(4) 0.5238(5) 0.0318(5) 0.050(2) Uani 1 1 d . . . N3 N 0.1313(4) 0.6428(4) -0.0386(4) 0.045(2) Uani 1 1 d . . . N4 N 0.1258(4) 0.5241(4) 0.0315(5) 0.048(2) Uani 1 1 d . . . N1A N 0.6326(4) 0.3998(4) 0.3655(4) 0.048(2) Uani 1 1 d . . . N2A N 0.6160(4) 0.4999(5) 0.4627(4) 0.045(2) Uani 1 1 d . . . N3A N 0.8680(4) 0.3997(4) 0.3652(4) 0.047(2) Uani 1 1 d . . . N4A N 0.8834(4) 0.4998(5) 0.4632(4) 0.048(2) Uani 1 1 d . . . C1 C 0.3108(5) 0.6341(5) -0.0812(5) 0.050(3) Uani 1 1 d . . . H1A H 0.3058 0.5862 -0.0935 0.060 Uiso 1 1 calc R . . H1B H 0.3156 0.6596 -0.1256 0.060 Uiso 1 1 calc R . . C2 C 0.2503(4) 0.6583(5) -0.0425(4) 0.044(2) Uani 1 1 d . . . H2 H 0.2506 0.7083 -0.0402 0.053 Uiso 1 1 calc R . . C3 C 0.1884(5) 0.6345(5) -0.0826(5) 0.050(3) Uani 1 1 d . . . H3A H 0.1834 0.6608 -0.1264 0.060 Uiso 1 1 calc R . . H3B H 0.1930 0.5867 -0.0958 0.060 Uiso 1 1 calc R . . C4 C 0.3906(5) 0.7126(6) -0.0390(5) 0.057(3) Uani 1 1 d . . . H4A H 0.3545 0.7421 -0.0260 0.068 Uiso 1 1 calc R . . H4B H 0.4042 0.7248 -0.0872 0.068 Uiso 1 1 calc R . . C5 C 0.4450(5) 0.7252(5) 0.0107(6) 0.050(3) Uani 1 1 d . . . C6 C 0.5023(6) 0.7546(5) -0.0145(6) 0.061(3) Uani 1 1 d . . . H6 H 0.5066 0.7631 -0.0635 0.073 Uiso 1 1 calc R . . C7 C 0.5525(5) 0.7715(6) 0.0302(8) 0.065(3) Uani 1 1 d . . . H7 H 0.5900 0.7920 0.0122 0.078 Uiso 1 1 calc R . . C8 C 0.5467(6) 0.7582(6) 0.1006(8) 0.073(4) Uani 1 1 d . . . H8 H 0.5809 0.7689 0.1314 0.087 Uiso 1 1 calc R . . C9 C 0.4919(5) 0.7293(6) 0.1273(6) 0.056(3) Uani 1 1 d . . . H9 H 0.4893 0.7209 0.1765 0.068 Uiso 1 1 calc R . . C10 C 0.4399(5) 0.7120(5) 0.0845(6) 0.046(3) Uani 1 1 d . . . C11 C 0.4185(5) 0.5948(6) -0.0622(6) 0.056(3) Uani 1 1 d . . . H11A H 0.4611 0.6119 -0.0484 0.068 Uiso 1 1 calc R . . H11B H 0.4176 0.5909 -0.1142 0.068 Uiso 1 1 calc R . . C12 C 0.4075(5) 0.5255(6) -0.0289(6) 0.049(3) Uani 1 1 d . . . C13 C 0.4291(6) 0.4688(7) -0.0604(7) 0.069(4) Uani 1 1 d . . . H13 H 0.4516 0.4719 -0.1038 0.083 Uiso 1 1 calc R . . C14 C 0.4189(6) 0.4069(7) -0.0303(8) 0.081(4) Uani 1 1 d . . . H14 H 0.4353 0.3672 -0.0512 0.097 Uiso 1 1 calc R . . C15 C 0.3843(7) 0.4047(6) 0.0309(7) 0.071(4) Uani 1 1 d . . . H15 H 0.3749 0.3628 0.0524 0.085 Uiso 1 1 calc R . . C16 C 0.3634(6) 0.4628(7) 0.0610(7) 0.073(4) Uani 1 1 d . . . H16 H 0.3407 0.4604 0.1042 0.088 Uiso 1 1 calc R . . C17 C 0.1099(5) 0.7127(6) -0.0393(5) 0.053(3) Uani 1 1 d . . . H17A H 0.0967 0.7248 -0.0877 0.064 Uiso 1 1 calc R . . H17B H 0.1461 0.7420 -0.0260 0.064 Uiso 1 1 calc R . . C18 C 0.0547(5) 0.7252(5) 0.0106(6) 0.049(3) Uani 1 1 d . . . C19 C -0.0022(6) 0.7545(5) -0.0136(7) 0.065(3) Uani 1 1 d . . . H19 H -0.0063 0.7632 -0.0626 0.078 Uiso 1 1 calc R . . C20 C -0.0523(6) 0.7712(6) 0.0297(8) 0.066(3) Uani 1 1 d . . . H20 H -0.0900 0.7910 0.0112 0.080 Uiso 1 1 calc R . . C21 C -0.0464(6) 0.7583(6) 0.1013(8) 0.070(4) Uani 1 1 d . . . H21 H -0.0800 0.7699 0.1328 0.085 Uiso 1 1 calc R . . C22 C 0.0084(5) 0.7286(5) 0.1264(6) 0.057(3) Uani 1 1 d . . . H22 H 0.0114 0.7194 0.1753 0.069 Uiso 1 1 calc R . . C23 C 0.0600(5) 0.7112(5) 0.0830(6) 0.050(3) Uani 1 1 d . . . C24 C 0.0816(5) 0.5944(6) -0.0624(6) 0.059(3) Uani 1 1 d . . . H24A H 0.0829 0.5906 -0.1144 0.070 Uiso 1 1 calc R . . H24B H 0.0389 0.6111 -0.0489 0.070 Uiso 1 1 calc R . . C25 C 0.0925(5) 0.5250(6) -0.0296(5) 0.049(3) Uani 1 1 d . . . C26 C 0.0704(6) 0.4703(7) -0.0608(7) 0.068(3) Uani 1 1 d . . . H26 H 0.0469 0.4738 -0.1035 0.081 Uiso 1 1 calc R . . C27 C 0.0818(7) 0.4074(8) -0.0309(8) 0.088(4) Uani 1 1 d . . . H27 H 0.0665 0.3679 -0.0530 0.105 Uiso 1 1 calc R . . C28 C 0.1151(7) 0.4037(6) 0.0301(7) 0.077(4) Uani 1 1 d . . . H28 H 0.1242 0.3619 0.0517 0.093 Uiso 1 1 calc R . . C29 C 0.1354(6) 0.4641(7) 0.0600(7) 0.067(3) Uani 1 1 d . . . H29 H 0.1576 0.4621 0.1036 0.081 Uiso 1 1 calc R . . C30 C 0.2504(5) 0.5609(5) 0.1835(5) 0.041(2) Uani 1 1 d . . . C31 C 0.2495(6) 0.5223(6) 0.2503(5) 0.067(3) Uani 1 1 d . . . H31A H 0.2052 0.5146 0.2648 0.100 Uiso 1 1 calc R . . H31B H 0.2719 0.5476 0.2869 0.100 Uiso 1 1 calc R . . H31C H 0.2709 0.4791 0.2431 0.100 Uiso 1 1 calc R . . C1A C 0.6895(4) 0.3617(5) 0.3856(5) 0.046(3) Uani 1 1 d . . . H1A1 H 0.6844 0.3145 0.3707 0.055 Uiso 1 1 calc R . . H1A2 H 0.6941 0.3625 0.4374 0.055 Uiso 1 1 calc R . . C2A C 0.7496(4) 0.3908(5) 0.3518(5) 0.042(2) Uani 1 1 d . . . H2A H 0.7499 0.3804 0.3003 0.051 Uiso 1 1 calc R . . C3A C 0.8097(5) 0.3620(5) 0.3863(5) 0.047(3) Uani 1 1 d . . . H3A1 H 0.8050 0.3639 0.4382 0.057 Uiso 1 1 calc R . . H3A2 H 0.8145 0.3144 0.3726 0.057 Uiso 1 1 calc R . . C4A C 0.6121(5) 0.3801(6) 0.2910(5) 0.059(3) Uani 1 1 d . . . H4A1 H 0.5986 0.3325 0.2907 0.071 Uiso 1 1 calc R . . H4A2 H 0.6489 0.3848 0.2586 0.071 Uiso 1 1 calc R . . C5A C 0.5568(5) 0.4242(7) 0.2652(6) 0.059(3) Uani 1 1 d . . . C6A C 0.5003(6) 0.3939(9) 0.2472(6) 0.087(5) Uani 1 1 d . . . H6A H 0.4947 0.3469 0.2517 0.104 Uiso 1 1 calc R . . C7A C 0.4489(6) 0.4367(10) 0.2208(7) 0.084(4) Uani 1 1 d . . . H7A H 0.4094 0.4165 0.2083 0.100 Uiso 1 1 calc R . . C8A C 0.4549(6) 0.5005(9) 0.2139(6) 0.073(4) Uani 1 1 d . . . H8A H 0.4208 0.5264 0.1952 0.087 Uiso 1 1 calc R . . C9A C 0.5101(6) 0.5303(7) 0.2335(6) 0.076(4) Uani 1 1 d . . . H9A H 0.5137 0.5775 0.2292 0.091 Uiso 1 1 calc R . . C10A C 0.5627(5) 0.4937(7) 0.2603(6) 0.060(3) Uani 1 1 d . . . C11A C 0.5792(5) 0.3922(6) 0.4169(5) 0.051(3) Uani 1 1 d . . . H11C H 0.5804 0.3466 0.4373 0.061 Uiso 1 1 calc R . . H11D H 0.5379 0.3974 0.3919 0.061 Uiso 1 1 calc R . . C12A C 0.5831(5) 0.4437(6) 0.4762(6) 0.051(3) Uani 1 1 d . . . C13A C 0.5552(5) 0.4307(6) 0.5402(6) 0.056(3) Uani 1 1 d . . . H13A H 0.5342 0.3894 0.5494 0.067 Uiso 1 1 calc R . . C14A C 0.5590(6) 0.4814(7) 0.5912(6) 0.061(3) Uani 1 1 d . . . H14A H 0.5388 0.4749 0.6355 0.073 Uiso 1 1 calc R . . C15A C 0.5900(6) 0.5377(7) 0.5793(6) 0.067(3) Uani 1 1 d . . . H15A H 0.5930 0.5714 0.6144 0.080 Uiso 1 1 calc R . . C16A C 0.6187(5) 0.5462(6) 0.5124(6) 0.057(3) Uani 1 1 d . . . H16A H 0.6408 0.5868 0.5028 0.068 Uiso 1 1 calc R . . C17A C 0.8877(5) 0.3796(6) 0.2911(5) 0.060(3) Uani 1 1 d . . . H17C H 0.8506 0.3839 0.2590 0.072 Uiso 1 1 calc R . . H17D H 0.9017 0.3323 0.2908 0.072 Uiso 1 1 calc R . . C18A C 0.9428(5) 0.4252(7) 0.2651(6) 0.061(3) Uani 1 1 d . . . C19A C 0.9998(6) 0.3954(9) 0.2461(6) 0.093(5) Uani 1 1 d . . . H19A H 1.0046 0.3482 0.2498 0.112 Uiso 1 1 calc R . . C20A C 1.0503(6) 0.4347(10) 0.2216(7) 0.087(4) Uani 1 1 d . . . H20A H 1.0895 0.4135 0.2098 0.105 Uiso 1 1 calc R . . C21A C 1.0456(6) 0.5007(9) 0.2140(6) 0.075(4) Uani 1 1 d . . . H21A H 1.0801 0.5263 0.1958 0.089 Uiso 1 1 calc R . . C22A C 0.9893(6) 0.5307(8) 0.2333(6) 0.075(4) Uani 1 1 d . . . H22A H 0.9848 0.5778 0.2286 0.090 Uiso 1 1 calc R . . C23A C 0.9370(5) 0.4918(7) 0.2606(6) 0.057(3) Uani 1 1 d . . . C24A C 0.9217(4) 0.3920(6) 0.4168(5) 0.049(3) Uani 1 1 d . . . H24C H 0.9630 0.3981 0.3922 0.059 Uiso 1 1 calc R . . H24D H 0.9209 0.3462 0.4369 0.059 Uiso 1 1 calc R . . C25A C 0.9161(5) 0.4431(6) 0.4759(5) 0.050(3) Uani 1 1 d . . . C26A C 0.9449(5) 0.4311(6) 0.5398(6) 0.056(3) Uani 1 1 d . . . H26A H 0.9668 0.3902 0.5484 0.067 Uiso 1 1 calc R . . C27A C 0.9408(6) 0.4809(7) 0.5918(6) 0.069(4) Uani 1 1 d . . . H27A H 0.9601 0.4738 0.6364 0.083 Uiso 1 1 calc R . . C28A C 0.9100(6) 0.5382(7) 0.5788(6) 0.063(3) Uani 1 1 d . . . H28A H 0.9074 0.5725 0.6134 0.076 Uiso 1 1 calc R . . C29A C 0.8820(5) 0.5459(6) 0.5138(6) 0.057(3) Uani 1 1 d . . . H29A H 0.8604 0.5868 0.5044 0.069 Uiso 1 1 calc R . . C30A C 0.7504(7) 0.6244(6) 0.3940(6) 0.063(3) Uani 1 1 d . . . C31A C 0.7506(8) 0.6963(6) 0.4159(7) 0.097(5) Uani 1 1 d . . . H31D H 0.7948 0.7117 0.4214 0.146 Uiso 1 1 calc R . . H31E H 0.7280 0.7011 0.4608 0.146 Uiso 1 1 calc R . . H31F H 0.7292 0.7233 0.3798 0.146 Uiso 1 1 calc R . . O3S O 0.7490(5) 0.3398(5) 0.5603(4) 0.092(3) Uani 1 1 d . . . H3S H 0.7715 0.3301 0.5251 0.110 Uiso 1 1 calc R . . O1S O 0.1347(4) 0.7114(4) 0.2502(4) 0.072(2) Uani 1 1 d . . . H1S H 0.1427 0.6946 0.2106 0.086 Uiso 1 1 calc R . . O1W O 0.2498(4) 0.7669(4) 0.8149(4) 0.076(2) Uani 1 1 d . . . O2S O 0.3652(4) 0.7110(4) 0.2508(4) 0.073(2) Uani 1 1 d . . . H2S H 0.3609 0.6961 0.2097 0.088 Uiso 1 1 calc R . . C3S C 0.7502(6) 0.4101(8) 0.5711(7) 0.091(4) Uani 1 1 d . . . H3S1 H 0.7159 0.4229 0.6034 0.136 Uiso 1 1 d R . . H3S2 H 0.7444 0.4332 0.5260 0.136 Uiso 1 1 d R . . H3S3 H 0.7915 0.4228 0.5914 0.136 Uiso 1 1 d R . . C1S C 0.1074(7) 0.6622(6) 0.2940(6) 0.079(4) Uani 1 1 d . . . H1S1 H 0.1274 0.6638 0.3406 0.118 Uiso 1 1 d R . . H1S2 H 0.1143 0.6179 0.2731 0.118 Uiso 1 1 d R . . H1S3 H 0.0614 0.6705 0.2986 0.118 Uiso 1 1 d R . . C2S C 0.3938(6) 0.6617(7) 0.2935(6) 0.077(4) Uani 1 1 d . . . H2S1 H 0.4398 0.6705 0.2973 0.115 Uiso 1 1 d R . . H2S2 H 0.3871 0.6174 0.2724 0.115 Uiso 1 1 d R . . H2S3 H 0.3746 0.6627 0.3406 0.115 Uiso 1 1 d R . . O4W O 0.7662(14) 0.5417(12) 0.1769(13) 0.168(11) Uiso 0.62(3) 1 d PU A 1 O4W' O 0.7037(17) 0.5461(15) 0.1675(16) 0.121(14) Uiso 0.38(3) 1 d PU A 2 O3W O 0.7860(16) 0.6564(15) 0.6184(15) 0.152(14) Uiso 0.45(3) 1 d PU B 1 O3W' O 0.7126(14) 0.6567(13) 0.6189(13) 0.162(12) Uiso 0.55(3) 1 d PU B 2 O2W O 0.9092(11) 0.6938(11) 0.3098(13) 0.141(10) Uiso 0.57(2) 1 d PU C 1 O2W' O 0.8799(9) 0.6653(10) 0.2568(11) 0.077(9) Uiso 0.43(2) 1 d PU C 2 O5WA O 0.6207(9) 0.6673(10) 0.2553(11) 0.077(8) Uiso 0.44(2) 1 d PU D 1 O5WB O 0.5895(11) 0.6950(11) 0.3088(12) 0.131(9) Uiso 0.56(2) 1 d PU D 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 0.0348(6) 0.0590(8) 0.0334(6) 0.0006(6) 0.0004(5) -0.0019(6) Zn2 0.0355(6) 0.0590(8) 0.0337(6) 0.0002(6) 0.0016(5) 0.0028(6) Zn2A 0.0369(6) 0.0582(8) 0.0496(7) 0.0094(6) 0.0020(5) 0.0031(6) Zn1A 0.0368(6) 0.0580(8) 0.0495(7) 0.0083(6) -0.0008(5) -0.0030(6) O1 0.032(3) 0.079(5) 0.026(3) 0.000(3) 0.002(3) 0.004(3) O2 0.049(4) 0.063(5) 0.045(4) -0.002(4) -0.003(3) -0.006(4) O3 0.045(4) 0.077(5) 0.043(4) -0.011(4) -0.001(3) 0.011(4) O4 0.047(4) 0.096(6) 0.033(4) 0.013(4) 0.002(3) 0.006(4) O5 0.035(4) 0.090(6) 0.042(4) 0.010(4) 0.007(3) -0.004(4) O1A 0.025(3) 0.055(5) 0.060(4) 0.004(4) -0.002(3) 0.005(3) O2A 0.048(5) 0.090(6) 0.060(5) 0.023(4) 0.001(4) -0.002(4) O3A 0.054(5) 0.096(6) 0.066(5) 0.026(5) 0.006(4) -0.003(4) O4A 0.061(6) 0.063(6) 0.130(8) 0.003(5) 0.028(5) -0.005(4) O5A 0.060(5) 0.056(5) 0.119(8) 0.004(5) -0.016(5) 0.003(4) N1 0.036(4) 0.055(6) 0.047(5) 0.006(4) 0.001(4) -0.003(4) N2 0.041(5) 0.056(6) 0.055(6) -0.005(5) -0.002(4) 0.005(4) N3 0.039(5) 0.054(6) 0.041(5) 0.007(4) -0.002(4) 0.001(4) N4 0.053(5) 0.042(5) 0.047(5) -0.002(4) 0.009(4) -0.004(4) N1A 0.042(5) 0.067(6) 0.033(4) 0.000(4) -0.002(4) -0.006(4) N2A 0.038(4) 0.052(6) 0.044(5) -0.003(5) 0.003(4) 0.003(4) N3A 0.040(5) 0.065(6) 0.036(5) 0.006(4) 0.003(4) 0.007(4) N4A 0.044(5) 0.050(6) 0.048(5) -0.002(5) -0.005(4) -0.008(5) C1 0.054(6) 0.058(7) 0.037(6) 0.007(5) 0.003(5) 0.005(5) C2 0.039(5) 0.069(7) 0.023(5) 0.006(5) 0.001(4) 0.000(5) C3 0.055(6) 0.054(7) 0.040(6) 0.000(5) 0.001(5) -0.015(5) C4 0.048(6) 0.079(9) 0.043(6) -0.002(6) 0.009(5) -0.006(6) C5 0.043(6) 0.050(7) 0.058(7) 0.001(6) 0.008(5) 0.001(5) C6 0.064(8) 0.050(7) 0.069(8) 0.005(6) 0.012(6) -0.002(6) C7 0.040(6) 0.050(7) 0.103(11) -0.010(8) 0.011(7) -0.004(5) C8 0.050(7) 0.072(9) 0.096(11) -0.014(8) -0.012(7) -0.006(6) C9 0.036(6) 0.066(8) 0.067(8) 0.005(6) -0.001(5) 0.003(6) C10 0.037(6) 0.043(6) 0.058(7) -0.009(5) 0.008(5) -0.001(5) C11 0.033(6) 0.076(9) 0.060(7) -0.013(6) 0.014(5) 0.004(5) C12 0.047(6) 0.056(7) 0.045(6) -0.009(6) -0.003(5) -0.003(5) C13 0.062(8) 0.075(10) 0.071(9) -0.017(8) 0.006(6) 0.019(7) C14 0.071(9) 0.066(10) 0.106(12) -0.015(9) 0.000(8) 0.024(7) C15 0.097(10) 0.034(7) 0.080(9) 0.010(7) 0.007(8) 0.007(7) C16 0.066(8) 0.076(10) 0.077(9) 0.001(8) -0.014(7) 0.001(7) C17 0.048(6) 0.072(8) 0.040(6) 0.004(6) -0.009(5) -0.005(6) C18 0.043(6) 0.045(7) 0.059(7) -0.003(6) -0.010(5) 0.001(5) C19 0.053(7) 0.054(8) 0.087(9) 0.000(7) -0.015(7) 0.002(6) C20 0.047(7) 0.045(7) 0.107(11) -0.011(8) -0.015(7) 0.002(6) C21 0.052(8) 0.059(8) 0.100(11) -0.013(8) 0.006(7) 0.009(6) C22 0.061(7) 0.045(7) 0.065(8) -0.012(6) -0.005(6) -0.003(6) C23 0.042(6) 0.053(7) 0.055(7) -0.010(6) -0.001(5) -0.002(5) C24 0.039(6) 0.074(9) 0.063(8) -0.007(7) -0.008(5) -0.003(6) C25 0.051(6) 0.059(8) 0.037(6) -0.010(6) 0.001(5) -0.004(5) C26 0.077(9) 0.064(9) 0.062(8) -0.012(7) -0.008(7) -0.007(7) C27 0.088(10) 0.092(12) 0.082(11) -0.025(9) -0.009(8) -0.031(9) C28 0.096(10) 0.055(9) 0.082(10) -0.001(7) 0.002(8) -0.023(7) C29 0.072(8) 0.067(9) 0.062(8) 0.004(7) 0.008(6) -0.008(7) C30 0.045(6) 0.048(6) 0.029(5) -0.009(5) 0.002(5) 0.005(5) C31 0.092(9) 0.071(8) 0.037(6) 0.004(6) 0.005(6) 0.000(7) C1A 0.037(5) 0.058(7) 0.044(6) -0.018(5) -0.002(5) -0.002(5) C2A 0.039(5) 0.050(7) 0.038(6) 0.008(5) 0.005(4) 0.004(5) C3A 0.050(6) 0.051(7) 0.041(6) -0.004(5) 0.001(5) 0.007(5) C4A 0.059(7) 0.084(9) 0.035(6) -0.007(6) -0.001(5) -0.009(6) C5A 0.048(7) 0.088(10) 0.042(7) 0.001(7) -0.007(5) 0.000(7) C6A 0.053(7) 0.165(14) 0.044(7) -0.009(9) -0.007(6) -0.016(9) C7A 0.047(8) 0.143(15) 0.061(9) -0.005(10) -0.008(6) -0.005(9) C8A 0.049(8) 0.117(12) 0.052(8) -0.003(9) -0.015(6) 0.002(8) C9A 0.061(8) 0.106(11) 0.061(8) 0.014(8) 0.010(7) -0.006(8) C10A 0.037(6) 0.104(11) 0.039(6) 0.011(7) 0.002(5) 0.020(7) C11A 0.038(6) 0.068(8) 0.046(6) -0.004(6) 0.006(5) -0.003(5) C12A 0.033(6) 0.066(8) 0.055(7) 0.003(6) 0.000(5) 0.009(5) C13A 0.043(6) 0.078(8) 0.046(7) 0.014(6) 0.002(5) 0.008(6) C14A 0.060(8) 0.090(10) 0.033(6) -0.004(7) 0.007(5) 0.008(7) C15A 0.067(8) 0.072(9) 0.061(8) -0.021(7) -0.001(7) 0.015(7) C16A 0.042(6) 0.066(8) 0.062(8) -0.001(7) 0.001(6) 0.005(6) C17A 0.051(6) 0.090(9) 0.040(6) -0.005(6) 0.014(5) -0.002(6) C18A 0.043(7) 0.092(10) 0.049(7) 0.012(7) 0.008(5) 0.013(7) C19A 0.056(8) 0.172(15) 0.052(7) 0.012(9) 0.015(6) 0.021(9) C20A 0.058(9) 0.141(15) 0.064(9) -0.014(10) 0.016(7) -0.002(10) C21A 0.051(8) 0.120(13) 0.052(8) 0.006(9) 0.013(6) -0.011(8) C22A 0.056(8) 0.125(12) 0.043(7) 0.019(7) 0.003(6) -0.002(8) C23A 0.036(6) 0.087(10) 0.047(7) 0.003(7) 0.006(5) -0.010(6) C24A 0.030(5) 0.076(8) 0.042(6) 0.005(6) 0.000(4) -0.003(5) C25A 0.046(6) 0.063(8) 0.043(6) 0.010(6) 0.004(5) -0.013(6) C26A 0.057(7) 0.068(8) 0.044(7) 0.009(6) -0.008(5) 0.000(6) C27A 0.063(8) 0.104(11) 0.040(7) 0.013(7) -0.019(6) -0.021(7) C28A 0.068(8) 0.070(9) 0.051(8) -0.010(7) 0.001(6) -0.013(7) C29A 0.050(7) 0.049(7) 0.073(9) -0.011(7) -0.003(6) -0.006(5) C30A 0.081(9) 0.068(9) 0.041(6) 0.019(6) 0.003(6) -0.016(8) C31A 0.138(14) 0.046(8) 0.107(12) -0.001(8) -0.006(10) -0.010(8) O3S 0.126(8) 0.087(7) 0.063(6) -0.036(5) 0.013(5) -0.006(6) O1S 0.083(6) 0.075(6) 0.057(5) -0.004(4) 0.002(5) -0.003(5) O1W 0.069(5) 0.106(7) 0.053(5) 0.010(5) 0.002(4) 0.001(5) O2S 0.087(6) 0.080(6) 0.053(5) 0.005(5) 0.012(5) 0.003(5) C3S 0.073(9) 0.138(14) 0.061(8) -0.024(9) 0.001(7) -0.007(9) C1S 0.112(11) 0.065(9) 0.058(8) 0.009(7) 0.032(7) -0.006(8) C2S 0.093(10) 0.083(10) 0.055(8) -0.002(7) -0.023(7) 0.022(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 O3 1.955(7) . ? Zn1 O1 1.971(6) . ? Zn1 O5 2.047(7) . ? Zn1 N4 2.111(8) . ? Zn1 N3 2.219(8) . ? Zn2 O2 1.960(7) . ? Zn2 O1 1.972(6) . ? Zn2 O4 2.051(7) . ? Zn2 N2 2.112(9) . ? Zn2 N1 2.219(8) . ? Zn2A O2A 1.966(7) . ? Zn2A O1A 1.966(6) . ? Zn2A O4A 2.035(9) . ? Zn2A N2A 2.116(8) . ? Zn2A N1A 2.204(8) . ? Zn1A O1A 1.967(6) . ? Zn1A O3A 1.989(8) . ? Zn1A O5A 2.040(8) . ? Zn1A N4A 2.117(8) . ? Zn1A N3A 2.209(8) . ? O1 C2 1.386(10) . ? O2 C10 1.343(11) . ? O3 C23 1.360(11) . ? O4 C30 1.221(11) . ? O5 C30 1.239(11) . ? O1A C2A 1.435(11) . ? O2A C10A 1.376(14) . ? O3A C23A 1.377(13) . ? O4A C30A 1.248(14) . ? O5A C30A 1.238(15) . ? N1 C1 1.459(12) . ? N1 C4 1.476(13) . ? N1 C11 1.482(12) . ? N2 C12 1.352(13) . ? N2 C16 1.355(14) . ? N3 C17 1.465(13) . ? N3 C3 1.468(12) . ? N3 C24 1.490(12) . ? N4 C29 1.329(13) . ? N4 C25 1.353(13) . ? N1A C1A 1.463(12) . ? N1A C11A 1.493(12) . ? N1A C4A 1.529(12) . ? N2A C16A 1.323(13) . ? N2A C12A 1.339(13) . ? N3A C3A 1.488(12) . ? N3A C24A 1.498(11) . ? N3A C17A 1.520(12) . ? N4A C29A 1.331(13) . ? N4A C25A 1.344(13) . ? C1 C2 1.542(13) . ? C2 C3 1.576(13) . ? C4 C5 1.499(14) . ? C5 C6 1.420(14) . ? C5 C10 1.430(14) . ? C6 C7 1.391(15) . ? C7 C8 1.367(16) . ? C8 C9 1.380(15) . ? C9 C10 1.402(13) . ? C11 C12 1.539(15) . ? C12 C13 1.357(15) . ? C13 C14 1.379(17) . ? C14 C15 1.371(17) . ? C15 C16 1.365(16) . ? C17 C18 1.515(14) . ? C18 C19 1.404(14) . ? C18 C23 1.408(14) . ? C19 C20 1.375(16) . ? C20 C21 1.390(16) . ? C21 C22 1.376(15) . ? C22 C23 1.402(14) . ? C24 C25 1.536(15) . ? C25 C26 1.326(14) . ? C26 C27 1.398(18) . ? C27 C28 1.353(17) . ? C28 C29 1.399(16) . ? C30 C31 1.483(13) . ? C1A C2A 1.527(13) . ? C2A C3A 1.531(13) . ? C4A C5A 1.535(15) . ? C5A C6A 1.372(16) . ? C5A C10A 1.395(17) . ? C6A C7A 1.461(19) . ? C7A C8A 1.287(18) . ? C8A C9A 1.352(17) . ? C9A C10A 1.416(16) . ? C11A C12A 1.528(14) . ? C12A C13A 1.373(14) . ? C13A C14A 1.404(15) . ? C14A C15A 1.316(16) . ? C15A C16A 1.417(16) . ? C17A C18A 1.551(16) . ? C18A C23A 1.338(16) . ? C18A C19A 1.379(16) . ? C19A C20A 1.397(19) . ? C20A C21A 1.328(18) . ? C21A C22A 1.372(17) . ? C22A C23A 1.439(15) . ? C24A C25A 1.522(14) . ? C25A C26A 1.376(14) . ? C26A C27A 1.404(16) . ? C27A C28A 1.336(16) . ? C28A C29A 1.375(15) . ? C30A C31A 1.494(16) . ? O3S C3S 1.419(16) . ? O1S C1S 1.408(12) . ? O2S C2S 1.410(13) . ? 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 O3 Zn1 O1 123.3(3) . . ? O3 Zn1 O5 95.0(3) . . ? O1 Zn1 O5 98.4(3) . . ? O3 Zn1 N4 121.8(3) . . ? O1 Zn1 N4 112.0(3) . . ? O5 Zn1 N4 93.7(3) . . ? O3 Zn1 N3 91.7(3) . . ? O1 Zn1 N3 82.6(3) . . ? O5 Zn1 N3 171.1(3) . . ? N4 Zn1 N3 77.8(3) . . ? O2 Zn2 O1 123.5(3) . . ? O2 Zn2 O4 95.5(3) . . ? O1 Zn2 O4 98.4(3) . . ? O2 Zn2 N2 121.8(3) . . ? O1 Zn2 N2 111.8(3) . . ? O4 Zn2 N2 92.9(3) . . ? O2 Zn2 N1 91.9(3) . . ? O1 Zn2 N1 82.5(3) . . ? O4 Zn2 N1 170.4(3) . . ? N2 Zn2 N1 77.9(3) . . ? O2A Zn2A O1A 122.1(3) . . ? O2A Zn2A O4A 96.0(4) . . ? O1A Zn2A O4A 97.1(3) . . ? O2A Zn2A N2A 118.7(3) . . ? O1A Zn2A N2A 116.8(3) . . ? O4A Zn2A N2A 92.0(4) . . ? O2A Zn2A N1A 93.3(3) . . ? O1A Zn2A N1A 82.4(3) . . ? O4A Zn2A N1A 169.3(3) . . ? N2A Zn2A N1A 78.8(3) . . ? O1A Zn1A O3A 122.1(3) . . ? O1A Zn1A O5A 97.4(3) . . ? O3A Zn1A O5A 95.3(4) . . ? O1A Zn1A N4A 116.5(3) . . ? O3A Zn1A N4A 119.2(3) . . ? O5A Zn1A N4A 92.2(4) . . ? O1A Zn1A N3A 82.8(3) . . ? O3A Zn1A N3A 93.1(3) . . ? O5A Zn1A N3A 170.0(3) . . ? N4A Zn1A N3A 78.9(3) . . ? C2 O1 Zn1 116.8(5) . . ? C2 O1 Zn2 116.3(5) . . ? Zn1 O1 Zn2 126.8(3) . . ? C10 O2 Zn2 126.1(6) . . ? C23 O3 Zn1 124.7(6) . . ? C30 O4 Zn2 132.3(6) . . ? C30 O5 Zn1 132.0(6) . . ? C2A O1A Zn2A 115.4(5) . . ? C2A O1A Zn1A 116.0(5) . . ? Zn2A O1A Zn1A 128.5(3) . . ? C10A O2A Zn2A 122.6(7) . . ? C23A O3A Zn1A 120.5(7) . . ? C30A O4A Zn2A 133.0(9) . . ? C30A O5A Zn1A 132.5(8) . . ? C1 N1 C4 111.5(8) . . ? C1 N1 C11 110.3(8) . . ? C4 N1 C11 112.7(8) . . ? C1 N1 Zn2 102.0(6) . . ? C4 N1 Zn2 109.7(6) . . ? C11 N1 Zn2 110.1(6) . . ? C12 N2 C16 117.1(10) . . ? C12 N2 Zn2 117.3(7) . . ? C16 N2 Zn2 125.3(8) . . ? C17 N3 C3 110.6(8) . . ? C17 N3 C24 113.7(8) . . ? C3 N3 C24 108.8(8) . . ? C17 N3 Zn1 110.3(6) . . ? C3 N3 Zn1 103.0(6) . . ? C24 N3 Zn1 109.9(6) . . ? C29 N4 C25 116.0(10) . . ? C29 N4 Zn1 125.4(8) . . ? C25 N4 Zn1 118.3(7) . . ? C1A N1A C11A 112.7(8) . . ? C1A N1A C4A 109.7(8) . . ? C11A N1A C4A 111.6(7) . . ? C1A N1A Zn2A 103.9(6) . . ? C11A N1A Zn2A 109.2(6) . . ? C4A N1A Zn2A 109.5(6) . . ? C16A N2A C12A 118.1(9) . . ? C16A N2A Zn2A 124.6(8) . . ? C12A N2A Zn2A 117.2(7) . . ? C3A N3A C24A 112.8(7) . . ? C3A N3A C17A 109.8(8) . . ? C24A N3A C17A 112.1(7) . . ? C3A N3A Zn1A 102.6(6) . . ? C24A N3A Zn1A 109.4(6) . . ? C17A N3A Zn1A 109.8(6) . . ? C29A N4A C25A 117.6(9) . . ? C29A N4A Zn1A 126.2(8) . . ? C25A N4A Zn1A 116.1(7) . . ? N1 C1 C2 112.4(8) . . ? O1 C2 C1 109.3(8) . . ? O1 C2 C3 109.5(7) . . ? C1 C2 C3 110.5(8) . . ? N3 C3 C2 111.1(8) . . ? N1 C4 C5 113.3(9) . . ? C6 C5 C10 118.0(10) . . ? C6 C5 C4 119.9(10) . . ? C10 C5 C4 121.9(9) . . ? C7 C6 C5 122.1(11) . . ? C8 C7 C6 118.9(11) . . ? C7 C8 C9 121.0(12) . . ? C8 C9 C10 122.3(11) . . ? O2 C10 C9 121.0(10) . . ? O2 C10 C5 121.2(9) . . ? C9 C10 C5 117.8(9) . . ? N1 C11 C12 110.3(8) . . ? C13 C12 N2 122.0(11) . . ? C13 C12 C11 121.1(11) . . ? N2 C12 C11 116.9(9) . . ? C12 C13 C14 120.8(12) . . ? C15 C14 C13 117.6(12) . . ? C16 C15 C14 119.8(12) . . ? N2 C16 C15 122.7(13) . . ? N3 C17 C18 112.6(9) . . ? C19 C18 C23 117.9(10) . . ? C19 C18 C17 120.7(10) . . ? C23 C18 C17 121.3(9) . . ? C20 C19 C18 123.5(12) . . ? C19 C20 C21 118.3(11) . . ? C22 C21 C20 119.5(12) . . ? C21 C22 C23 123.1(12) . . ? O3 C23 C22 119.7(10) . . ? O3 C23 C18 122.6(9) . . ? C22 C23 C18 117.7(10) . . ? N3 C24 C25 111.0(8) . . ? C26 C25 N4 123.6(11) . . ? C26 C25 C24 120.6(10) . . ? N4 C25 C24 115.9(9) . . ? C25 C26 C27 119.8(12) . . ? C28 C27 C26 119.1(13) . . ? C27 C28 C29 117.1(13) . . ? N4 C29 C28 124.4(12) . . ? O4 C30 O5 131.8(9) . . ? O4 C30 C31 114.8(9) . . ? O5 C30 C31 113.3(10) . . ? N1A C1A C2A 111.3(8) . . ? O1A C2A C1A 108.9(8) . . ? O1A C2A C3A 108.0(8) . . ? C1A C2A C3A 110.8(8) . . ? N3A C3A C2A 111.7(8) . . ? N1A C4A C5A 111.1(9) . . ? C6A C5A C10A 119.9(12) . . ? C6A C5A C4A 118.5(13) . . ? C10A C5A C4A 121.7(10) . . ? C5A C6A C7A 117.5(15) . . ? C8A C7A C6A 122.8(14) . . ? C7A C8A C9A 119.4(14) . . ? C8A C9A C10A 122.5(14) . . ? O2A C10A C5A 122.6(10) . . ? O2A C10A C9A 119.5(12) . . ? C5A C10A C9A 117.9(12) . . ? N1A C11A C12A 112.0(8) . . ? N2A C12A C13A 123.2(11) . . ? N2A C12A C11A 116.7(9) . . ? C13A C12A C11A 120.1(10) . . ? C12A C13A C14A 116.7(11) . . ? C15A C14A C13A 121.7(11) . . ? C14A C15A C16A 117.8(11) . . ? N2A C16A C15A 122.5(11) . . ? N3A C17A C18A 110.0(9) . . ? C23A C18A C19A 119.3(13) . . ? C23A C18A C17A 122.3(10) . . ? C19A C18A C17A 118.3(13) . . ? C18A C19A C20A 120.0(16) . . ? C21A C20A C19A 122.5(14) . . ? C20A C21A C22A 117.9(13) . . ? C21A C22A C23A 120.9(14) . . ? C18A C23A O3A 125.1(10) . . ? C18A C23A C22A 119.3(12) . . ? O3A C23A C22A 115.6(12) . . ? N3A C24A C25A 110.8(8) . . ? N4A C25A C26A 121.9(11) . . ? N4A C25A C24A 118.2(9) . . ? C26A C25A C24A 119.9(10) . . ? C25A C26A C27A 118.0(11) . . ? C28A C27A C26A 120.4(11) . . ? C27A C28A C29A 117.8(12) . . ? N4A C29A C28A 124.2(11) . . ? O5A C30A O4A 130.6(12) . . ? O5A C30A C31A 114.5(12) . . ? O4A C30A C31A 114.9(13) . . ? 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 O3 Zn1 O1 C2 -81.6(7) . . . . ? O5 Zn1 O1 C2 176.8(7) . . . . ? N4 Zn1 O1 C2 79.3(7) . . . . ? N3 Zn1 O1 C2 5.6(7) . . . . ? O3 Zn1 O1 Zn2 100.6(5) . . . . ? O5 Zn1 O1 Zn2 -1.1(5) . . . . ? N4 Zn1 O1 Zn2 -98.6(5) . . . . ? N3 Zn1 O1 Zn2 -172.2(5) . . . . ? O2 Zn2 O1 C2 81.4(7) . . . . ? O4 Zn2 O1 C2 -176.2(7) . . . . ? N2 Zn2 O1 C2 -79.6(7) . . . . ? N1 Zn2 O1 C2 -5.9(7) . . . . ? O2 Zn2 O1 Zn1 -100.8(5) . . . . ? O4 Zn2 O1 Zn1 1.6(5) . . . . ? N2 Zn2 O1 Zn1 98.2(5) . . . . ? N1 Zn2 O1 Zn1 171.9(5) . . . . ? O1 Zn2 O2 C10 -105.3(8) . . . . ? O4 Zn2 O2 C10 150.8(8) . . . . ? N2 Zn2 O2 C10 53.9(9) . . . . ? N1 Zn2 O2 C10 -23.0(8) . . . . ? O1 Zn1 O3 C23 105.8(8) . . . . ? O5 Zn1 O3 C23 -150.7(8) . . . . ? N4 Zn1 O3 C23 -53.3(9) . . . . ? N3 Zn1 O3 C23 23.4(8) . . . . ? O2 Zn2 O4 C30 126.5(9) . . . . ? O1 Zn2 O4 C30 1.4(10) . . . . ? N2 Zn2 O4 C30 -111.2(10) . . . . ? N1 Zn2 O4 C30 -93.1(19) . . . . ? O3 Zn1 O5 C30 -127.9(9) . . . . ? O1 Zn1 O5 C30 -3.2(10) . . . . ? N4 Zn1 O5 C30 109.7(9) . . . . ? N3 Zn1 O5 C30 93(2) . . . . ? O2A Zn2A O1A C2A -81.3(7) . . . . ? O4A Zn2A O1A C2A 177.1(6) . . . . ? N2A Zn2A O1A C2A 81.2(7) . . . . ? N1A Zn2A O1A C2A 7.8(6) . . . . ? O2A Zn2A O1A Zn1A 95.3(5) . . . . ? O4A Zn2A O1A Zn1A -6.4(5) . . . . ? N2A Zn2A O1A Zn1A -102.3(5) . . . . ? N1A Zn2A O1A Zn1A -175.6(5) . . . . ? O3A Zn1A O1A C2A 81.4(7) . . . . ? O5A Zn1A O1A C2A -177.6(6) . . . . ? N4A Zn1A O1A C2A -81.4(7) . . . . ? N3A Zn1A O1A C2A -7.7(6) . . . . ? O3A Zn1A O1A Zn2A -95.1(5) . . . . ? O5A Zn1A O1A Zn2A 5.9(5) . . . . ? N4A Zn1A O1A Zn2A 102.0(5) . . . . ? N3A Zn1A O1A Zn2A 175.8(5) . . . . ? O1A Zn2A O2A C10A 109.7(8) . . . . ? O4A Zn2A O2A C10A -148.0(8) . . . . ? N2A Zn2A O2A C10A -52.4(9) . . . . ? N1A Zn2A O2A C10A 26.6(9) . . . . ? O1A Zn1A O3A C23A -108.5(8) . . . . ? O5A Zn1A O3A C23A 149.3(8) . . . . ? N4A Zn1A O3A C23A 53.8(9) . . . . ? N3A Zn1A O3A C23A -25.2(8) . . . . ? O2A Zn2A O4A C30A -124.2(11) . . . . ? O1A Zn2A O4A C30A -0.7(12) . . . . ? N2A Zn2A O4A C30A 116.6(11) . . . . ? N1A Zn2A O4A C30A 86(2) . . . . ? O1A Zn1A O5A C30A 2.5(12) . . . . ? O3A Zn1A O5A C30A 125.8(11) . . . . ? N4A Zn1A O5A C30A -114.5(11) . . . . ? N3A Zn1A O5A C30A -88(2) . . . . ? O2 Zn2 N1 C1 -142.4(6) . . . . ? O1 Zn2 N1 C1 -18.8(6) . . . . ? O4 Zn2 N1 C1 77.0(18) . . . . ? N2 Zn2 N1 C1 95.5(6) . . . . ? O2 Zn2 N1 C4 -24.1(6) . . . . ? O1 Zn2 N1 C4 99.5(6) . . . . ? O4 Zn2 N1 C4 -164.7(15) . . . . ? N2 Zn2 N1 C4 -146.2(7) . . . . ? O2 Zn2 N1 C11 100.5(6) . . . . ? O1 Zn2 N1 C11 -135.9(7) . . . . ? O4 Zn2 N1 C11 -40.1(19) . . . . ? N2 Zn2 N1 C11 -21.6(6) . . . . ? O2 Zn2 N2 C12 -75.5(8) . . . . ? O1 Zn2 N2 C12 85.9(7) . . . . ? O4 Zn2 N2 C12 -173.9(7) . . . . ? N1 Zn2 N2 C12 9.2(7) . . . . ? O2 Zn2 N2 C16 110.8(9) . . . . ? O1 Zn2 N2 C16 -87.8(9) . . . . ? O4 Zn2 N2 C16 12.4(9) . . . . ? N1 Zn2 N2 C16 -164.5(9) . . . . ? O3 Zn1 N3 C17 24.6(6) . . . . ? O1 Zn1 N3 C17 -98.8(6) . . . . ? O5 Zn1 N3 C17 163.6(16) . . . . ? N4 Zn1 N3 C17 146.7(7) . . . . ? O3 Zn1 N3 C3 142.6(6) . . . . ? O1 Zn1 N3 C3 19.2(6) . . . . ? O5 Zn1 N3 C3 -78.3(19) . . . . ? N4 Zn1 N3 C3 -95.2(6) . . . . ? O3 Zn1 N3 C24 -101.6(6) . . . . ? O1 Zn1 N3 C24 135.0(7) . . . . ? O5 Zn1 N3 C24 37(2) . . . . ? N4 Zn1 N3 C24 20.5(6) . . . . ? O3 Zn1 N4 C29 -110.5(9) . . . . ? O1 Zn1 N4 C29 88.3(9) . . . . ? O5 Zn1 N4 C29 -12.4(9) . . . . ? N3 Zn1 N4 C29 165.1(9) . . . . ? O3 Zn1 N4 C25 76.1(8) . . . . ? O1 Zn1 N4 C25 -85.0(8) . . . . ? O5 Zn1 N4 C25 174.3(7) . . . . ? N3 Zn1 N4 C25 -8.3(7) . . . . ? O2A Zn2A N1A C1A 139.6(6) . . . . ? O1A Zn2A N1A C1A 17.6(6) . . . . ? O4A Zn2A N1A C1A -70.7(19) . . . . ? N2A Zn2A N1A C1A -101.7(6) . . . . ? O2A Zn2A N1A C11A -99.9(6) . . . . ? O1A Zn2A N1A C11A 138.1(6) . . . . ? O4A Zn2A N1A C11A 50(2) . . . . ? N2A Zn2A N1A C11A 18.8(6) . . . . ? O2A Zn2A N1A C4A 22.6(6) . . . . ? O1A Zn2A N1A C4A -99.4(6) . . . . ? O4A Zn2A N1A C4A 172.2(16) . . . . ? N2A Zn2A N1A C4A 141.2(6) . . . . ? O2A Zn2A N2A C16A -104.4(8) . . . . ? O1A Zn2A N2A C16A 92.6(8) . . . . ? O4A Zn2A N2A C16A -6.5(8) . . . . ? N1A Zn2A N2A C16A 168.0(8) . . . . ? O2A Zn2A N2A C12A 80.2(8) . . . . ? O1A Zn2A N2A C12A -82.8(7) . . . . ? O4A Zn2A N2A C12A 178.2(7) . . . . ? N1A Zn2A N2A C12A -7.3(7) . . . . ? O1A Zn1A N3A C3A -18.1(5) . . . . ? O3A Zn1A N3A C3A -140.0(6) . . . . ? O5A Zn1A N3A C3A 73.3(19) . . . . ? N4A Zn1A N3A C3A 100.8(6) . . . . ? O1A Zn1A N3A C24A -138.1(6) . . . . ? O3A Zn1A N3A C24A 100.0(6) . . . . ? O5A Zn1A N3A C24A -47(2) . . . . ? N4A Zn1A N3A C24A -19.2(6) . . . . ? O1A Zn1A N3A C17A 98.6(6) . . . . ? O3A Zn1A N3A C17A -23.4(6) . . . . ? O5A Zn1A N3A C17A -170.1(16) . . . . ? N4A Zn1A N3A C17A -142.6(6) . . . . ? O1A Zn1A N4A C29A -93.4(9) . . . . ? O3A Zn1A N4A C29A 103.3(9) . . . . ? O5A Zn1A N4A C29A 6.0(9) . . . . ? N3A Zn1A N4A C29A -169.4(9) . . . . ? O1A Zn1A N4A C25A 83.1(7) . . . . ? O3A Zn1A N4A C25A -80.2(8) . . . . ? O5A Zn1A N4A C25A -177.5(7) . . . . ? N3A Zn1A N4A C25A 7.1(7) . . . . ? C4 N1 C1 C2 -78.1(10) . . . . ? C11 N1 C1 C2 156.0(8) . . . . ? Zn2 N1 C1 C2 39.0(9) . . . . ? Zn1 O1 C2 C1 -149.4(6) . . . . ? Zn2 O1 C2 C1 28.7(10) . . . . ? Zn1 O1 C2 C3 -28.1(10) . . . . ? Zn2 O1 C2 C3 149.9(6) . . . . ? N1 C1 C2 O1 -47.2(11) . . . . ? N1 C1 C2 C3 -167.8(8) . . . . ? C17 N3 C3 C2 79.6(10) . . . . ? C24 N3 C3 C2 -154.9(8) . . . . ? Zn1 N3 C3 C2 -38.3(9) . . . . ? O1 C2 C3 N3 46.0(11) . . . . ? C1 C2 C3 N3 166.5(8) . . . . ? C1 N1 C4 C5 173.1(8) . . . . ? C11 N1 C4 C5 -62.3(11) . . . . ? Zn2 N1 C4 C5 60.8(9) . . . . ? N1 C4 C5 C6 125.4(10) . . . . ? N1 C4 C5 C10 -58.3(13) . . . . ? C10 C5 C6 C7 -0.9(16) . . . . ? C4 C5 C6 C7 175.5(10) . . . . ? C5 C6 C7 C8 1.2(17) . . . . ? C6 C7 C8 C9 -0.9(18) . . . . ? C7 C8 C9 C10 0.4(19) . . . . ? Zn2 O2 C10 C9 -143.5(8) . . . . ? Zn2 O2 C10 C5 36.9(13) . . . . ? C8 C9 C10 O2 -179.7(10) . . . . ? C8 C9 C10 C5 -0.1(16) . . . . ? C6 C5 C10 O2 179.9(9) . . . . ? C4 C5 C10 O2 3.6(15) . . . . ? C6 C5 C10 C9 0.3(15) . . . . ? C4 C5 C10 C9 -176.0(10) . . . . ? C1 N1 C11 C12 -82.2(10) . . . . ? C4 N1 C11 C12 152.5(8) . . . . ? Zn2 N1 C11 C12 29.6(10) . . . . ? C16 N2 C12 C13 1.3(15) . . . . ? Zn2 N2 C12 C13 -173.0(8) . . . . ? C16 N2 C12 C11 179.4(9) . . . . ? Zn2 N2 C12 C11 5.1(12) . . . . ? N1 C11 C12 C13 154.2(10) . . . . ? N1 C11 C12 N2 -23.9(13) . . . . ? N2 C12 C13 C14 -1.8(18) . . . . ? C11 C12 C13 C14 -179.8(11) . . . . ? C12 C13 C14 C15 2(2) . . . . ? C13 C14 C15 C16 -2(2) . . . . ? C12 N2 C16 C15 -1.4(17) . . . . ? Zn2 N2 C16 C15 172.4(9) . . . . ? C14 C15 C16 N2 2(2) . . . . ? C3 N3 C17 C18 -174.8(8) . . . . ? C24 N3 C17 C18 62.5(11) . . . . ? Zn1 N3 C17 C18 -61.5(9) . . . . ? N3 C17 C18 C19 -125.6(10) . . . . ? N3 C17 C18 C23 57.8(13) . . . . ? C23 C18 C19 C20 1.1(16) . . . . ? C17 C18 C19 C20 -175.5(10) . . . . ? C18 C19 C20 C21 -0.1(17) . . . . ? C19 C20 C21 C22 -1.0(17) . . . . ? C20 C21 C22 C23 1.1(18) . . . . ? Zn1 O3 C23 C22 143.9(8) . . . . ? Zn1 O3 C23 C18 -38.6(13) . . . . ? C21 C22 C23 O3 177.6(10) . . . . ? C21 C22 C23 C18 0.0(16) . . . . ? C19 C18 C23 O3 -178.6(9) . . . . ? C17 C18 C23 O3 -2.0(15) . . . . ? C19 C18 C23 C22 -1.0(15) . . . . ? C17 C18 C23 C22 175.6(10) . . . . ? C17 N3 C24 C25 -153.2(9) . . . . ? C3 N3 C24 C25 83.1(10) . . . . ? Zn1 N3 C24 C25 -29.0(10) . . . . ? C29 N4 C25 C26 -0.5(15) . . . . ? Zn1 N4 C25 C26 173.5(9) . . . . ? C29 N4 C25 C24 -179.9(9) . . . . ? Zn1 N4 C25 C24 -5.9(12) . . . . ? N3 C24 C25 C26 -155.5(10) . . . . ? N3 C24 C25 N4 24.0(13) . . . . ? N4 C25 C26 C27 -0.6(18) . . . . ? C24 C25 C26 C27 178.8(11) . . . . ? C25 C26 C27 C28 0(2) . . . . ? C26 C27 C28 C29 1(2) . . . . ? C25 N4 C29 C28 1.8(17) . . . . ? Zn1 N4 C29 C28 -171.6(9) . . . . ? C27 C28 C29 N4 -2(2) . . . . ? Zn2 O4 C30 O5 -6.2(18) . . . . ? Zn2 O4 C30 C31 172.7(7) . . . . ? Zn1 O5 C30 O4 7.3(18) . . . . ? Zn1 O5 C30 C31 -171.6(7) . . . . ? C11A N1A C1A C2A -156.9(8) . . . . ? C4A N1A C1A C2A 78.1(10) . . . . ? Zn2A N1A C1A C2A -38.9(8) . . . . ? Zn2A O1A C2A C1A -31.1(9) . . . . ? Zn1A O1A C2A C1A 151.9(6) . . . . ? Zn2A O1A C2A C3A -151.5(6) . . . . ? Zn1A O1A C2A C3A 31.5(9) . . . . ? N1A C1A C2A O1A 47.7(10) . . . . ? N1A C1A C2A C3A 166.4(8) . . . . ? C24A N3A C3A C2A 157.6(8) . . . . ? C17A N3A C3A C2A -76.7(10) . . . . ? Zn1A N3A C3A C2A 40.0(8) . . . . ? O1A C2A C3A N3A -48.8(10) . . . . ? C1A C2A C3A N3A -168.0(8) . . . . ? C1A N1A C4A C5A -174.1(9) . . . . ? C11A N1A C4A C5A 60.3(12) . . . . ? Zn2A N1A C4A C5A -60.7(10) . . . . ? N1A C4A C5A C6A -120.4(11) . . . . ? N1A C4A C5A C10A 59.2(13) . . . . ? C10A C5A C6A C7A 2.2(17) . . . . ? C4A C5A C6A C7A -178.3(10) . . . . ? C5A C6A C7A C8A 0(2) . . . . ? C6A C7A C8A C9A -2(2) . . . . ? C7A C8A C9A C10A 1(2) . . . . ? Zn2A O2A C10A C5A -41.9(14) . . . . ? Zn2A O2A C10A C9A 138.4(9) . . . . ? C6A C5A C10A O2A 177.6(10) . . . . ? C4A C5A C10A O2A -2.0(16) . . . . ? C6A C5A C10A C9A -2.7(17) . . . . ? C4A C5A C10A C9A 177.7(10) . . . . ? C8A C9A C10A O2A -179.3(11) . . . . ? C8A C9A C10A C5A 1.0(17) . . . . ? C1A N1A C11A C12A 87.9(10) . . . . ? C4A N1A C11A C12A -148.2(9) . . . . ? Zn2A N1A C11A C12A -27.0(10) . . . . ? C16A N2A C12A C13A -3.5(14) . . . . ? Zn2A N2A C12A C13A 172.2(8) . . . . ? C16A N2A C12A C11A 178.2(9) . . . . ? Zn2A N2A C12A C11A -6.2(11) . . . . ? N1A C11A C12A N2A 23.0(12) . . . . ? N1A C11A C12A C13A -155.5(9) . . . . ? N2A C12A C13A C14A 3.7(15) . . . . ? C11A C12A C13A C14A -178.0(9) . . . . ? C12A C13A C14A C15A -2.5(16) . . . . ? C13A C14A C15A C16A 1.0(17) . . . . ? C12A N2A C16A C15A 1.9(15) . . . . ? Zn2A N2A C16A C15A -173.4(8) . . . . ? C14A C15A C16A N2A -0.7(17) . . . . ? C3A N3A C17A C18A 172.6(9) . . . . ? C24A N3A C17A C18A -61.2(12) . . . . ? Zn1A N3A C17A C18A 60.5(9) . . . . ? N3A C17A C18A C23A -58.9(14) . . . . ? N3A C17A C18A C19A 121.0(11) . . . . ? C23A C18A C19A C20A -0.9(19) . . . . ? C17A C18A C19A C20A 179.2(11) . . . . ? C18A C19A C20A C21A -2(2) . . . . ? C19A C20A C21A C22A 2(2) . . . . ? C20A C21A C22A C23A -0.3(19) . . . . ? C19A C18A C23A O3A -178.9(10) . . . . ? C17A C18A C23A O3A 1.0(18) . . . . ? C19A C18A C23A C22A 2.6(17) . . . . ? C17A C18A C23A C22A -177.5(10) . . . . ? Zn1A O3A C23A C18A 41.7(15) . . . . ? Zn1A O3A C23A C22A -139.7(8) . . . . ? C21A C22A C23A C18A -2.1(17) . . . . ? C21A C22A C23A O3A 179.2(10) . . . . ? C3A N3A C24A C25A -85.9(10) . . . . ? C17A N3A C24A C25A 149.6(9) . . . . ? Zn1A N3A C24A C25A 27.6(9) . . . . ? C29A N4A C25A C26A 2.9(14) . . . . ? Zn1A N4A C25A C26A -173.9(8) . . . . ? C29A N4A C25A C24A -176.1(9) . . . . ? Zn1A N4A C25A C24A 7.1(11) . . . . ? N3A C24A C25A N4A -24.0(12) . . . . ? N3A C24A C25A C26A 156.9(9) . . . . ? N4A C25A C26A C27A -1.7(15) . . . . ? C24A C25A C26A C27A 177.3(10) . . . . ? C25A C26A C27A C28A -0.3(17) . . . . ? C26A C27A C28A C29A 0.9(17) . . . . ? C25A N4A C29A C28A -2.3(16) . . . . ? Zn1A N4A C29A C28A 174.1(8) . . . . ? C27A C28A C29A N4A 0.5(18) . . . . ? Zn1A O5A C30A O4A -11(2) . . . . ? Zn1A O5A C30A C31A 172.4(8) . . . . ? Zn2A O4A C30A O5A 10(2) . . . . ? Zn2A O4A C30A C31A -173.5(9) . . . . ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 28.55 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 1.630 _refine_diff_density_min -0.613 _refine_diff_density_rms 0.151 data_ifn80m _database_code_CSD 173906 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H36 Cl2 N6 O12 Zn2' _chemical_formula_weight 874.29 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 11.015(2) _cell_length_b 12.411(2) _cell_length_c 14.351(3) _cell_angle_alpha 86.651(4) _cell_angle_beta 77.012(4) _cell_angle_gamma 68.031(4) _cell_volume 1772.2(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 38 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourles _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.638 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 1.574 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.7436 _exptl_absorpt_correction_T_max 0.8713 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 11825 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_av_sigmaI/netI 0.0574 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 28.27 _reflns_number_total 8113 _reflns_number_gt 6103 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0822P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8113 _refine_ls_number_parameters 468 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0658 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.1376 _refine_ls_wR_factor_gt 0.1274 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.63908(4) 0.75564(3) 0.16152(3) 0.02601(11) Uani 1 1 d . . . Zn2 Zn 0.34792(3) 0.80339(3) 0.33235(3) 0.02284(11) Uani 1 1 d . . . Cl1 Cl 0.19763(9) 0.27550(7) 0.45805(7) 0.0356(2) Uani 1 1 d . . . Cl2 Cl 0.68388(10) 0.23542(8) 0.13590(7) 0.0373(2) Uani 1 1 d . . . O1 O 0.4718(2) 0.7303(2) 0.21415(16) 0.0282(5) Uani 1 1 d . . . O2 O 0.6215(2) 0.8809(2) 0.24964(17) 0.0359(6) Uani 1 1 d . . . O3 O 0.4353(2) 0.9083(2) 0.36162(17) 0.0301(5) Uani 1 1 d . . . O4 O 0.1452(5) 0.2016(3) 0.5239(3) 0.0843(13) Uani 1 1 d . A . O5A O 0.2942(11) 0.3174(15) 0.4734(10) 0.065(4) Uiso 0.36(2) 1 d PU A 1 O5B O 0.3061(5) 0.2697(7) 0.5023(5) 0.056(2) Uiso 0.64(2) 1 d PU A 2 O6 O 0.0893(4) 0.3842(4) 0.4656(3) 0.0935(15) Uani 1 1 d . A . O7 O 0.2422(3) 0.2234(3) 0.3641(2) 0.0528(8) Uani 1 1 d . A . O8 O 0.7172(4) 0.1169(3) 0.1624(3) 0.0697(10) Uani 1 1 d . . . O9 O 0.6961(3) 0.2449(3) 0.0339(2) 0.0605(9) Uani 1 1 d . . . O10 O 0.5484(3) 0.3026(3) 0.1820(2) 0.0513(7) Uani 1 1 d . . . O11 O 0.7736(3) 0.2801(3) 0.1642(2) 0.0501(7) Uani 1 1 d . . . O12A O -0.0320(10) 0.8578(8) 0.0571(7) 0.129(4) Uiso 0.600(11) 1 d PDU B 1 H12C H 0.0267 0.8834 0.0341 0.194 Uiso 0.600(11) 1 d PR B 1 O12B O 0.0501(16) 0.7432(14) 0.0571(11) 0.137(6) Uiso 0.400(11) 1 d PDU B 2 H12D H -0.0009 0.7521 0.1099 0.205 Uiso 0.400(11) 1 d PR B 2 N1 N 0.8051(3) 0.6275(3) 0.1974(2) 0.0301(6) Uani 1 1 d . . . N2 N 0.6566(3) 0.8338(2) 0.0320(2) 0.0296(6) Uani 1 1 d . . . N3 N 0.6686(3) 0.6103(2) 0.06274(18) 0.0266(6) Uani 1 1 d . . . N4 N 0.2470(3) 0.6882(2) 0.2975(2) 0.0258(6) Uani 1 1 d . . . N5 N 0.1573(3) 0.9211(2) 0.3340(2) 0.0291(6) Uani 1 1 d . . . N6 N 0.3487(3) 0.7064(2) 0.45226(19) 0.0255(6) Uani 1 1 d . . . C1 C 0.8489(4) 0.6322(4) 0.2768(3) 0.0358(8) Uani 1 1 d . . . H1 H 0.8109 0.7023 0.3144 0.043 Uiso 1 1 calc R . . C2 C 0.9486(4) 0.5372(4) 0.3054(3) 0.0399(9) Uani 1 1 d . . . H2 H 0.9790 0.5423 0.3613 0.048 Uiso 1 1 calc R . . C3 C 1.0022(4) 0.4352(4) 0.2507(3) 0.0439(10) Uani 1 1 d . . . H3 H 1.0699 0.3692 0.2690 0.053 Uiso 1 1 calc R . . C4 C 0.9566(3) 0.4296(4) 0.1686(3) 0.0382(9) Uani 1 1 d . . . H4 H 0.9917 0.3598 0.1309 0.046 Uiso 1 1 calc R . . C5 C 0.8589(3) 0.5280(3) 0.1432(2) 0.0313(7) Uani 1 1 d . . . C6 C 0.8097(3) 0.5328(3) 0.0518(2) 0.0343(8) Uani 1 1 d . . . H6A H 0.8656 0.5604 -0.0004 0.041 Uiso 1 1 calc R . . H6B H 0.8200 0.4536 0.0338 0.041 Uiso 1 1 calc R . . C7 C 0.6660(4) 0.9400(3) 0.0190(3) 0.0394(9) Uani 1 1 d . . . H7 H 0.6651 0.9814 0.0729 0.047 Uiso 1 1 calc R . . C8 C 0.6768(4) 0.9895(4) -0.0686(3) 0.0459(10) Uani 1 1 d . . . H8 H 0.6840 1.0636 -0.0752 0.055 Uiso 1 1 calc R . . C9 C 0.6771(4) 0.9300(4) -0.1476(3) 0.0458(10) Uani 1 1 d . . . H9 H 0.6851 0.9626 -0.2092 0.055 Uiso 1 1 calc R . . C10 C 0.6657(4) 0.8223(3) -0.1353(3) 0.0359(8) Uani 1 1 d . . . H10 H 0.6640 0.7808 -0.1883 0.043 Uiso 1 1 calc R . . C11 C 0.6567(3) 0.7760(3) -0.0449(2) 0.0288(7) Uani 1 1 d . . . C12 C 0.6370(4) 0.6613(3) -0.0280(2) 0.0296(7) Uani 1 1 d . . . H12A H 0.5427 0.6737 -0.0275 0.036 Uiso 1 1 calc R . . H12B H 0.6952 0.6060 -0.0813 0.036 Uiso 1 1 calc R . . C13 C 0.5748(3) 0.5566(3) 0.1149(2) 0.0274(7) Uani 1 1 d . . . H13A H 0.6155 0.5039 0.1634 0.033 Uiso 1 1 calc R . . H13B H 0.5570 0.5100 0.0697 0.033 Uiso 1 1 calc R . . C14 C 0.4434(3) 0.6507(3) 0.1639(2) 0.0247(6) Uani 1 1 d . . . H14 H 0.3940 0.6931 0.1141 0.030 Uiso 1 1 calc R . . C15 C 0.3559(3) 0.5969(3) 0.2328(2) 0.0271(7) Uani 1 1 d . . . H15A H 0.3168 0.5581 0.1962 0.033 Uiso 1 1 calc R . . H15B H 0.4114 0.5377 0.2709 0.033 Uiso 1 1 calc R . . C16 C 0.1383(3) 0.7627(3) 0.2524(3) 0.0323(7) Uani 1 1 d . . . H16A H 0.0683 0.7289 0.2604 0.039 Uiso 1 1 calc R . . H16B H 0.1741 0.7663 0.1830 0.039 Uiso 1 1 calc R . . C17 C 0.0766(3) 0.8849(3) 0.2970(3) 0.0314(7) Uani 1 1 d . . . C18 C -0.0539(4) 0.9571(3) 0.2959(3) 0.0398(9) Uani 1 1 d . . . H18 H -0.1102 0.9299 0.2705 0.048 Uiso 1 1 calc R . . C19 C -0.1009(4) 1.0697(4) 0.3324(3) 0.0483(10) Uani 1 1 d . . . H19 H -0.1894 1.1215 0.3308 0.058 Uiso 1 1 calc R . . C20 C -0.0184(4) 1.1062(3) 0.3713(3) 0.0439(10) Uani 1 1 d . . . H20 H -0.0495 1.1829 0.3973 0.053 Uiso 1 1 calc R . . C21 C 0.1105(4) 1.0291(3) 0.3718(3) 0.0356(8) Uani 1 1 d . . . H21 H 0.1670 1.0533 0.3996 0.043 Uiso 1 1 calc R . . C22 C 0.1979(3) 0.6417(3) 0.3881(2) 0.0307(7) Uani 1 1 d . . . H22A H 0.2009 0.5630 0.3760 0.037 Uiso 1 1 calc R . . H22B H 0.1032 0.6917 0.4140 0.037 Uiso 1 1 calc R . . C23 C 0.2790(3) 0.6352(3) 0.4615(2) 0.0281(7) Uani 1 1 d . . . C24 C 0.2781(4) 0.5623(3) 0.5393(3) 0.0393(9) Uani 1 1 d . . . H24 H 0.2318 0.5105 0.5445 0.047 Uiso 1 1 calc R . . C25 C 0.3451(4) 0.5665(4) 0.6084(3) 0.0443(10) Uani 1 1 d . . . H25 H 0.3434 0.5186 0.6624 0.053 Uiso 1 1 calc R . . C26 C 0.4145(4) 0.6397(3) 0.5994(3) 0.0391(9) Uani 1 1 d . . . H26 H 0.4603 0.6436 0.6471 0.047 Uiso 1 1 calc R . . C27 C 0.4163(4) 0.7074(3) 0.5197(2) 0.0317(7) Uani 1 1 d . . . H27 H 0.4666 0.7562 0.5120 0.038 Uiso 1 1 calc R . . C28 C 0.5377(3) 0.9303(3) 0.3246(2) 0.0268(7) Uani 1 1 d . . . C29 C 0.5642(4) 1.0213(3) 0.3724(3) 0.0385(9) Uani 1 1 d . . . H29A H 0.4928 1.0532 0.4294 0.058 Uiso 1 1 calc R . . H29B H 0.5665 1.0838 0.3278 0.058 Uiso 1 1 calc R . . H29C H 0.6507 0.9863 0.3911 0.058 Uiso 1 1 calc R . . C30A C 0.0021(19) 0.7395(10) 0.0249(13) 0.128(5) Uiso 0.600(11) 1 d PDU B 1 H30A H 0.0981 0.7056 -0.0047 0.193 Uiso 0.600(11) 1 calc PR B 1 H30B H -0.0501 0.7394 -0.0221 0.193 Uiso 0.600(11) 1 calc PR B 1 H30C H -0.0185 0.6934 0.0796 0.193 Uiso 0.600(11) 1 calc PR B 1 C30B C -0.0203(18) 0.7805(17) -0.0201(12) 0.097(6) Uiso 0.400(11) 1 d PDU B 2 H30D H -0.0993 0.7588 -0.0069 0.146 Uiso 0.400(11) 1 calc PR B 2 H30E H 0.0395 0.7430 -0.0803 0.146 Uiso 0.400(11) 1 calc PR B 2 H30F H -0.0488 0.8651 -0.0252 0.146 Uiso 0.400(11) 1 calc PR 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 0.0261(2) 0.0313(2) 0.0235(2) -0.00151(15) -0.00296(14) -0.01495(16) Zn2 0.02129(19) 0.02200(19) 0.0269(2) -0.00002(14) -0.00477(14) -0.01014(14) Cl1 0.0332(4) 0.0295(4) 0.0452(5) -0.0036(4) -0.0135(4) -0.0095(3) Cl2 0.0430(5) 0.0359(5) 0.0396(5) 0.0051(4) -0.0178(4) -0.0177(4) O1 0.0295(12) 0.0315(12) 0.0275(12) -0.0063(9) 0.0001(9) -0.0181(10) O2 0.0366(14) 0.0436(15) 0.0315(13) -0.0108(11) 0.0029(10) -0.0235(12) O3 0.0263(12) 0.0296(12) 0.0373(13) -0.0066(10) -0.0030(10) -0.0149(10) O4 0.130(4) 0.068(2) 0.056(2) 0.0084(18) -0.001(2) -0.050(3) O6 0.083(3) 0.079(3) 0.067(3) 0.005(2) -0.013(2) 0.026(2) O7 0.068(2) 0.0591(19) 0.0363(16) -0.0022(14) -0.0081(14) -0.0300(16) O8 0.096(3) 0.0420(18) 0.091(3) 0.0140(18) -0.046(2) -0.0347(19) O9 0.0476(18) 0.086(2) 0.0346(16) -0.0012(15) -0.0116(13) -0.0082(17) O10 0.0433(16) 0.070(2) 0.0406(16) -0.0035(14) -0.0091(12) -0.0208(15) O11 0.0495(17) 0.0450(16) 0.070(2) 0.0080(15) -0.0295(15) -0.0244(14) N1 0.0278(14) 0.0417(17) 0.0252(14) 0.0028(12) -0.0064(11) -0.0176(13) N2 0.0301(15) 0.0318(15) 0.0297(15) 0.0015(12) -0.0048(11) -0.0156(12) N3 0.0256(14) 0.0305(15) 0.0220(13) 0.0016(11) -0.0038(10) -0.0094(12) N4 0.0213(13) 0.0247(14) 0.0320(15) 0.0023(11) -0.0051(11) -0.0100(11) N5 0.0228(13) 0.0254(14) 0.0388(16) 0.0008(12) -0.0058(11) -0.0090(11) N6 0.0244(13) 0.0249(13) 0.0287(14) 0.0002(11) -0.0044(11) -0.0115(11) C1 0.0337(19) 0.052(2) 0.0319(18) 0.0062(16) -0.0086(15) -0.0268(17) C2 0.0341(19) 0.066(3) 0.0307(19) 0.0140(18) -0.0114(15) -0.0303(19) C3 0.0264(18) 0.062(3) 0.044(2) 0.021(2) -0.0094(16) -0.0182(18) C4 0.0254(17) 0.047(2) 0.039(2) 0.0074(17) -0.0018(15) -0.0131(16) C5 0.0230(16) 0.042(2) 0.0273(17) 0.0053(14) -0.0028(13) -0.0131(15) C6 0.0292(18) 0.040(2) 0.0275(17) -0.0011(14) -0.0048(14) -0.0059(15) C7 0.043(2) 0.038(2) 0.040(2) -0.0005(16) -0.0055(16) -0.0203(17) C8 0.050(2) 0.037(2) 0.053(3) 0.0088(18) -0.0059(19) -0.0223(19) C9 0.047(2) 0.045(2) 0.041(2) 0.0167(18) -0.0046(18) -0.0179(19) C10 0.0339(19) 0.042(2) 0.0316(18) 0.0053(15) -0.0064(14) -0.0152(16) C11 0.0229(16) 0.0335(18) 0.0270(16) 0.0016(13) -0.0027(12) -0.0089(14) C12 0.0334(18) 0.0314(18) 0.0254(16) 0.0005(13) -0.0086(13) -0.0123(14) C13 0.0302(17) 0.0251(16) 0.0280(17) 0.0015(13) -0.0101(13) -0.0093(13) C14 0.0271(16) 0.0251(16) 0.0249(16) 0.0002(12) -0.0057(12) -0.0129(13) C15 0.0293(16) 0.0246(16) 0.0313(17) 0.0008(13) -0.0078(13) -0.0135(13) C16 0.0264(17) 0.0311(18) 0.043(2) -0.0013(15) -0.0129(14) -0.0111(14) C17 0.0265(17) 0.0321(18) 0.0355(19) 0.0043(14) -0.0069(14) -0.0113(14) C18 0.0270(18) 0.042(2) 0.050(2) -0.0010(17) -0.0114(16) -0.0111(16) C19 0.031(2) 0.040(2) 0.062(3) -0.0022(19) -0.0112(18) 0.0008(17) C20 0.037(2) 0.0279(19) 0.057(3) -0.0067(17) -0.0066(18) -0.0029(16) C21 0.0325(18) 0.0282(18) 0.045(2) -0.0039(15) -0.0048(15) -0.0116(15) C22 0.0293(17) 0.0334(18) 0.0341(18) 0.0018(14) -0.0043(14) -0.0186(15) C23 0.0247(16) 0.0271(16) 0.0287(17) -0.0006(13) -0.0001(13) -0.0084(13) C24 0.046(2) 0.037(2) 0.034(2) 0.0033(15) 0.0034(16) -0.0219(17) C25 0.057(3) 0.043(2) 0.0295(19) 0.0096(16) -0.0049(17) -0.0191(19) C26 0.046(2) 0.042(2) 0.0275(18) 0.0011(15) -0.0115(16) -0.0132(18) C27 0.0322(18) 0.0328(18) 0.0288(17) -0.0028(14) -0.0039(14) -0.0117(15) C28 0.0243(16) 0.0281(17) 0.0298(17) 0.0000(13) -0.0068(13) -0.0112(13) C29 0.0341(19) 0.049(2) 0.040(2) -0.0101(17) -0.0016(15) -0.0256(17) _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 1.960(2) . ? Zn1 O2 1.987(2) . ? Zn1 N2 2.050(3) . ? Zn1 N1 2.071(3) . ? Zn1 N3 2.241(3) . ? Zn1 Zn2 3.4439(7) . ? Zn2 O1 1.943(2) . ? Zn2 O3 1.995(2) . ? Zn2 N6 2.042(3) . ? Zn2 N5 2.057(3) . ? Zn2 N4 2.248(3) . ? Cl1 O5A 1.408(11) . ? Cl1 O6 1.418(4) . ? Cl1 O7 1.430(3) . ? Cl1 O5B 1.452(6) . ? Cl1 O4 1.455(4) . ? Cl2 O8 1.427(3) . ? Cl2 O10 1.431(3) . ? Cl2 O11 1.437(3) . ? Cl2 O9 1.441(3) . ? O1 C14 1.419(4) . ? O2 C28 1.262(4) . ? O3 C28 1.254(4) . ? O12A C30A 1.4494(11) . ? O12B C30B 1.4500(11) . ? N1 C1 1.347(4) . ? N1 C5 1.356(5) . ? N2 C11 1.350(4) . ? N2 C7 1.359(5) . ? N3 C12 1.469(4) . ? N3 C6 1.468(4) . ? N3 C13 1.477(4) . ? N4 C22 1.464(4) . ? N4 C16 1.468(4) . ? N4 C15 1.480(4) . ? N5 C21 1.342(4) . ? N5 C17 1.346(4) . ? N6 C23 1.354(4) . ? N6 C27 1.351(4) . ? C1 C2 1.393(6) . ? C2 C3 1.384(6) . ? C3 C4 1.395(6) . ? C4 C5 1.388(5) . ? C5 C6 1.517(5) . ? C7 C8 1.367(5) . ? C8 C9 1.387(6) . ? C9 C10 1.386(6) . ? C10 C11 1.387(5) . ? C11 C12 1.516(5) . ? C13 C14 1.525(4) . ? C14 C15 1.526(4) . ? C16 C17 1.523(5) . ? C17 C18 1.384(5) . ? C18 C19 1.385(6) . ? C19 C20 1.382(6) . ? C20 C21 1.385(5) . ? C22 C23 1.507(5) . ? C23 C24 1.396(5) . ? C24 C25 1.376(6) . ? C25 C26 1.375(6) . ? C26 C27 1.380(5) . ? C28 C29 1.503(5) . ? 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 O2 100.91(9) . . ? O1 Zn1 N2 117.84(11) . . ? O2 Zn1 N2 101.31(11) . . ? O1 Zn1 N1 112.93(10) . . ? O2 Zn1 N1 97.96(11) . . ? N2 Zn1 N1 120.23(11) . . ? O1 Zn1 N3 80.95(9) . . ? O2 Zn1 N3 177.39(10) . . ? N2 Zn1 N3 79.29(11) . . ? N1 Zn1 N3 79.59(11) . . ? O1 Zn1 Zn2 27.95(7) . . ? O2 Zn1 Zn2 73.17(7) . . ? N2 Zn1 Zn2 126.53(8) . . ? N1 Zn1 Zn2 113.16(8) . . ? N3 Zn1 Zn2 108.56(7) . . ? O1 Zn2 O3 99.36(9) . . ? O1 Zn2 N6 118.30(10) . . ? O3 Zn2 N6 101.22(10) . . ? O1 Zn2 N5 121.88(11) . . ? O3 Zn2 N5 100.69(10) . . ? N6 Zn2 N5 110.22(11) . . ? O1 Zn2 N4 80.61(10) . . ? O3 Zn2 N4 178.77(10) . . ? N6 Zn2 N4 79.85(10) . . ? N5 Zn2 N4 78.32(11) . . ? O1 Zn2 Zn1 28.22(7) . . ? O3 Zn2 Zn1 71.27(7) . . ? N6 Zn2 Zn1 120.58(8) . . ? N5 Zn2 Zn1 129.19(8) . . ? N4 Zn2 Zn1 108.74(7) . . ? O5A Cl1 O6 97.3(7) . . ? O5A Cl1 O7 107.9(5) . . ? O6 Cl1 O7 113.3(2) . . ? O5A Cl1 O5B 27.9(6) . . ? O6 Cl1 O5B 116.3(4) . . ? O7 Cl1 O5B 113.8(3) . . ? O5A Cl1 O4 124.0(8) . . ? O6 Cl1 O4 104.8(3) . . ? O7 Cl1 O4 109.0(2) . . ? O5B Cl1 O4 97.8(4) . . ? O8 Cl2 O10 110.0(2) . . ? O8 Cl2 O11 109.06(19) . . ? O10 Cl2 O11 109.70(19) . . ? O8 Cl2 O9 110.5(2) . . ? O10 Cl2 O9 108.37(18) . . ? O11 Cl2 O9 109.2(2) . . ? C14 O1 Zn2 118.81(18) . . ? C14 O1 Zn1 117.32(18) . . ? Zn2 O1 Zn1 123.83(12) . . ? C28 O2 Zn1 134.1(2) . . ? C28 O3 Zn2 136.8(2) . . ? C1 N1 C5 119.6(3) . . ? C1 N1 Zn1 123.7(3) . . ? C5 N1 Zn1 116.1(2) . . ? C11 N2 C7 118.4(3) . . ? C11 N2 Zn1 117.3(2) . . ? C7 N2 Zn1 124.4(3) . . ? C12 N3 C6 112.6(3) . . ? C12 N3 C13 113.7(3) . . ? C6 N3 C13 112.7(3) . . ? C12 N3 Zn1 107.7(2) . . ? C6 N3 Zn1 105.6(2) . . ? C13 N3 Zn1 103.67(18) . . ? C22 N4 C16 112.9(3) . . ? C22 N4 C15 112.3(2) . . ? C16 N4 C15 114.2(3) . . ? C22 N4 Zn2 106.7(2) . . ? C16 N4 Zn2 106.04(19) . . ? C15 N4 Zn2 103.69(18) . . ? C21 N5 C17 119.7(3) . . ? C21 N5 Zn2 123.1(2) . . ? C17 N5 Zn2 117.2(2) . . ? C23 N6 C27 119.4(3) . . ? C23 N6 Zn2 116.5(2) . . ? C27 N6 Zn2 124.0(2) . . ? N1 C1 C2 121.8(4) . . ? C3 C2 C1 118.6(4) . . ? C2 C3 C4 119.9(4) . . ? C5 C4 C3 118.6(4) . . ? N1 C5 C4 121.5(3) . . ? N1 C5 C6 116.0(3) . . ? C4 C5 C6 122.5(3) . . ? N3 C6 C5 111.9(3) . . ? N2 C7 C8 122.6(4) . . ? C7 C8 C9 119.1(4) . . ? C8 C9 C10 119.1(4) . . ? C11 C10 C9 119.2(4) . . ? N2 C11 C10 121.7(3) . . ? N2 C11 C12 117.6(3) . . ? C10 C11 C12 120.6(3) . . ? N3 C12 C11 112.3(3) . . ? N3 C13 C14 110.0(3) . . ? O1 C14 C15 110.0(3) . . ? O1 C14 C13 109.3(3) . . ? C15 C14 C13 110.6(3) . . ? N4 C15 C14 109.9(2) . . ? N4 C16 C17 110.7(3) . . ? N5 C17 C18 121.6(3) . . ? N5 C17 C16 116.6(3) . . ? C18 C17 C16 121.8(3) . . ? C17 C18 C19 118.7(4) . . ? C20 C19 C18 119.6(4) . . ? C19 C20 C21 118.9(4) . . ? N5 C21 C20 121.5(4) . . ? N4 C22 C23 112.6(3) . . ? N6 C23 C24 120.5(3) . . ? N6 C23 C22 117.9(3) . . ? C24 C23 C22 121.5(3) . . ? C25 C24 C23 119.2(4) . . ? C26 C25 C24 120.1(3) . . ? C25 C26 C27 118.6(4) . . ? N6 C27 C26 122.0(3) . . ? O3 C28 O2 124.6(3) . . ? O3 C28 C29 118.4(3) . . ? O2 C28 C29 117.0(3) . . ? 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 O2 Zn1 Zn2 O1 172.78(17) . . . . ? N2 Zn1 Zn2 O1 81.01(18) . . . . ? N1 Zn1 Zn2 O1 -95.61(17) . . . . ? N3 Zn1 Zn2 O1 -9.26(16) . . . . ? O1 Zn1 Zn2 O3 -174.17(17) . . . . ? O2 Zn1 Zn2 O3 -1.39(11) . . . . ? N2 Zn1 Zn2 O3 -93.16(13) . . . . ? N1 Zn1 Zn2 O3 90.22(12) . . . . ? N3 Zn1 Zn2 O3 176.57(10) . . . . ? O1 Zn1 Zn2 N6 93.64(18) . . . . ? O2 Zn1 Zn2 N6 -93.58(12) . . . . ? N2 Zn1 Zn2 N6 174.65(13) . . . . ? N1 Zn1 Zn2 N6 -1.97(13) . . . . ? N3 Zn1 Zn2 N6 84.38(12) . . . . ? O1 Zn1 Zn2 N5 -85.52(18) . . . . ? O2 Zn1 Zn2 N5 87.26(13) . . . . ? N2 Zn1 Zn2 N5 -4.51(15) . . . . ? N1 Zn1 Zn2 N5 178.87(13) . . . . ? N3 Zn1 Zn2 N5 -94.78(13) . . . . ? O1 Zn1 Zn2 N4 4.53(17) . . . . ? O2 Zn1 Zn2 N4 177.32(11) . . . . ? N2 Zn1 Zn2 N4 85.55(13) . . . . ? N1 Zn1 Zn2 N4 -91.08(12) . . . . ? N3 Zn1 Zn2 N4 -4.73(10) . . . . ? O3 Zn2 O1 C14 -176.7(2) . . . . ? N6 Zn2 O1 C14 75.1(2) . . . . ? N5 Zn2 O1 C14 -67.8(2) . . . . ? N4 Zn2 O1 C14 2.0(2) . . . . ? Zn1 Zn2 O1 C14 177.7(3) . . . . ? O3 Zn2 O1 Zn1 5.60(16) . . . . ? N6 Zn2 O1 Zn1 -102.62(15) . . . . ? N5 Zn2 O1 Zn1 114.50(15) . . . . ? N4 Zn2 O1 Zn1 -175.65(16) . . . . ? O2 Zn1 O1 C14 175.2(2) . . . . ? N2 Zn1 O1 C14 66.1(2) . . . . ? N1 Zn1 O1 C14 -81.2(2) . . . . ? N3 Zn1 O1 C14 -6.6(2) . . . . ? Zn2 Zn1 O1 C14 -177.7(3) . . . . ? O2 Zn1 O1 Zn2 -7.03(17) . . . . ? N2 Zn1 O1 Zn2 -116.16(15) . . . . ? N1 Zn1 O1 Zn2 96.54(16) . . . . ? N3 Zn1 O1 Zn2 171.11(16) . . . . ? O1 Zn1 O2 C28 5.3(3) . . . . ? N2 Zn1 O2 C28 126.9(3) . . . . ? N1 Zn1 O2 C28 -110.0(3) . . . . ? N3 Zn1 O2 C28 -130(2) . . . . ? Zn2 Zn1 O2 C28 1.9(3) . . . . ? O1 Zn2 O3 C28 -0.8(3) . . . . ? N6 Zn2 O3 C28 120.7(3) . . . . ? N5 Zn2 O3 C28 -125.9(3) . . . . ? N4 Zn2 O3 C28 -89(5) . . . . ? Zn1 Zn2 O3 C28 2.0(3) . . . . ? O1 Zn1 N1 C1 -89.5(3) . . . . ? O2 Zn1 N1 C1 16.0(3) . . . . ? N2 Zn1 N1 C1 124.1(3) . . . . ? N3 Zn1 N1 C1 -164.9(3) . . . . ? Zn2 Zn1 N1 C1 -59.1(3) . . . . ? O1 Zn1 N1 C5 81.5(2) . . . . ? O2 Zn1 N1 C5 -173.1(2) . . . . ? N2 Zn1 N1 C5 -65.0(3) . . . . ? N3 Zn1 N1 C5 6.0(2) . . . . ? Zn2 Zn1 N1 C5 111.9(2) . . . . ? O1 Zn1 N2 C11 -64.4(3) . . . . ? O2 Zn1 N2 C11 -173.3(2) . . . . ? N1 Zn1 N2 C11 80.4(3) . . . . ? N3 Zn1 N2 C11 9.3(2) . . . . ? Zn2 Zn1 N2 C11 -96.0(2) . . . . ? O1 Zn1 N2 C7 114.5(3) . . . . ? O2 Zn1 N2 C7 5.6(3) . . . . ? N1 Zn1 N2 C7 -100.6(3) . . . . ? N3 Zn1 N2 C7 -171.8(3) . . . . ? Zn2 Zn1 N2 C7 83.0(3) . . . . ? O1 Zn1 N3 C12 101.6(2) . . . . ? O2 Zn1 N3 C12 -123(2) . . . . ? N2 Zn1 N3 C12 -19.2(2) . . . . ? N1 Zn1 N3 C12 -143.0(2) . . . . ? Zn2 Zn1 N3 C12 105.94(19) . . . . ? O1 Zn1 N3 C6 -137.9(2) . . . . ? O2 Zn1 N3 C6 -2(2) . . . . ? N2 Zn1 N3 C6 101.3(2) . . . . ? N1 Zn1 N3 C6 -22.4(2) . . . . ? Zn2 Zn1 N3 C6 -133.55(18) . . . . ? O1 Zn1 N3 C13 -19.26(19) . . . . ? O2 Zn1 N3 C13 116(2) . . . . ? N2 Zn1 N3 C13 -140.0(2) . . . . ? N1 Zn1 N3 C13 96.2(2) . . . . ? Zn2 Zn1 N3 C13 -14.9(2) . . . . ? O1 Zn2 N4 C22 140.4(2) . . . . ? O3 Zn2 N4 C22 -131(4) . . . . ? N6 Zn2 N4 C22 19.2(2) . . . . ? N5 Zn2 N4 C22 -94.1(2) . . . . ? Zn1 Zn2 N4 C22 138.23(18) . . . . ? O1 Zn2 N4 C16 -99.0(2) . . . . ? O3 Zn2 N4 C16 -11(5) . . . . ? N6 Zn2 N4 C16 139.8(2) . . . . ? N5 Zn2 N4 C16 26.5(2) . . . . ? Zn1 Zn2 N4 C16 -101.2(2) . . . . ? O1 Zn2 N4 C15 21.64(19) . . . . ? O3 Zn2 N4 C15 110(5) . . . . ? N6 Zn2 N4 C15 -99.5(2) . . . . ? N5 Zn2 N4 C15 147.2(2) . . . . ? Zn1 Zn2 N4 C15 19.5(2) . . . . ? O1 Zn2 N5 C21 -123.6(3) . . . . ? O3 Zn2 N5 C21 -15.4(3) . . . . ? N6 Zn2 N5 C21 90.9(3) . . . . ? N4 Zn2 N5 C21 165.3(3) . . . . ? Zn1 Zn2 N5 C21 -89.9(3) . . . . ? O1 Zn2 N5 C17 58.0(3) . . . . ? O3 Zn2 N5 C17 166.2(2) . . . . ? N6 Zn2 N5 C17 -87.5(3) . . . . ? N4 Zn2 N5 C17 -13.0(2) . . . . ? Zn1 Zn2 N5 C17 91.7(2) . . . . ? O1 Zn2 N6 C23 -81.4(2) . . . . ? O3 Zn2 N6 C23 171.4(2) . . . . ? N5 Zn2 N6 C23 65.5(2) . . . . ? N4 Zn2 N6 C23 -8.0(2) . . . . ? Zn1 Zn2 N6 C23 -113.8(2) . . . . ? O1 Zn2 N6 C27 96.8(3) . . . . ? O3 Zn2 N6 C27 -10.4(3) . . . . ? N5 Zn2 N6 C27 -116.3(3) . . . . ? N4 Zn2 N6 C27 170.2(3) . . . . ? Zn1 Zn2 N6 C27 64.4(3) . . . . ? C5 N1 C1 C2 -0.1(5) . . . . ? Zn1 N1 C1 C2 170.5(2) . . . . ? N1 C1 C2 C3 -0.7(5) . . . . ? C1 C2 C3 C4 0.3(5) . . . . ? C2 C3 C4 C5 0.9(5) . . . . ? C1 N1 C5 C4 1.4(5) . . . . ? Zn1 N1 C5 C4 -169.9(3) . . . . ? C1 N1 C5 C6 -176.4(3) . . . . ? Zn1 N1 C5 C6 12.3(4) . . . . ? C3 C4 C5 N1 -1.8(5) . . . . ? C3 C4 C5 C6 175.9(3) . . . . ? C12 N3 C6 C5 151.9(3) . . . . ? C13 N3 C6 C5 -77.9(4) . . . . ? Zn1 N3 C6 C5 34.6(3) . . . . ? N1 C5 C6 N3 -33.3(4) . . . . ? C4 C5 C6 N3 148.9(3) . . . . ? C11 N2 C7 C8 -0.7(6) . . . . ? Zn1 N2 C7 C8 -179.6(3) . . . . ? N2 C7 C8 C9 0.5(6) . . . . ? C7 C8 C9 C10 0.4(6) . . . . ? C8 C9 C10 C11 -1.2(6) . . . . ? C7 N2 C11 C10 -0.2(5) . . . . ? Zn1 N2 C11 C10 178.8(3) . . . . ? C7 N2 C11 C12 -176.1(3) . . . . ? Zn1 N2 C11 C12 2.9(4) . . . . ? C9 C10 C11 N2 1.1(5) . . . . ? C9 C10 C11 C12 176.9(3) . . . . ? C6 N3 C12 C11 -90.4(3) . . . . ? C13 N3 C12 C11 140.0(3) . . . . ? Zn1 N3 C12 C11 25.7(3) . . . . ? N2 C11 C12 N3 -20.6(4) . . . . ? C10 C11 C12 N3 163.4(3) . . . . ? C12 N3 C13 C14 -76.6(3) . . . . ? C6 N3 C13 C14 153.8(3) . . . . ? Zn1 N3 C13 C14 40.1(3) . . . . ? Zn2 O1 C14 C15 -25.3(3) . . . . ? Zn1 O1 C14 C15 152.5(2) . . . . ? Zn2 O1 C14 C13 -146.9(2) . . . . ? Zn1 O1 C14 C13 30.9(3) . . . . ? N3 C13 C14 O1 -48.2(3) . . . . ? N3 C13 C14 C15 -169.4(3) . . . . ? C22 N4 C15 C14 -154.9(3) . . . . ? C16 N4 C15 C14 74.9(3) . . . . ? Zn2 N4 C15 C14 -40.0(3) . . . . ? O1 C14 C15 N4 44.6(4) . . . . ? C13 C14 C15 N4 165.4(3) . . . . ? C22 N4 C16 C17 81.4(3) . . . . ? C15 N4 C16 C17 -148.7(3) . . . . ? Zn2 N4 C16 C17 -35.1(3) . . . . ? C21 N5 C17 C18 0.8(5) . . . . ? Zn2 N5 C17 C18 179.2(3) . . . . ? C21 N5 C17 C16 178.0(3) . . . . ? Zn2 N5 C17 C16 -3.6(4) . . . . ? N4 C16 C17 N5 28.0(4) . . . . ? N4 C16 C17 C18 -154.7(3) . . . . ? N5 C17 C18 C19 1.1(6) . . . . ? C16 C17 C18 C19 -176.0(4) . . . . ? C17 C18 C19 C20 -1.8(6) . . . . ? C18 C19 C20 C21 0.7(7) . . . . ? C17 N5 C21 C20 -1.9(5) . . . . ? Zn2 N5 C21 C20 179.7(3) . . . . ? C19 C20 C21 N5 1.2(6) . . . . ? C16 N4 C22 C23 -143.0(3) . . . . ? C15 N4 C22 C23 86.1(3) . . . . ? Zn2 N4 C22 C23 -26.9(3) . . . . ? C27 N6 C23 C24 -0.7(5) . . . . ? Zn2 N6 C23 C24 177.5(3) . . . . ? C27 N6 C23 C22 176.3(3) . . . . ? Zn2 N6 C23 C22 -5.4(4) . . . . ? N4 C22 C23 N6 23.4(4) . . . . ? N4 C22 C23 C24 -159.6(3) . . . . ? N6 C23 C24 C25 2.2(5) . . . . ? C22 C23 C24 C25 -174.8(3) . . . . ? C23 C24 C25 C26 -1.5(6) . . . . ? C24 C25 C26 C27 -0.6(6) . . . . ? C23 N6 C27 C26 -1.4(5) . . . . ? Zn2 N6 C27 C26 -179.6(3) . . . . ? C25 C26 C27 N6 2.1(5) . . . . ? Zn2 O3 C28 O2 -1.5(5) . . . . ? Zn2 O3 C28 C29 178.8(2) . . . . ? Zn1 O2 C28 O3 -1.4(5) . . . . ? Zn1 O2 C28 C29 178.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.921 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.921 _refine_diff_density_max 1.097 _refine_diff_density_min -0.736 _refine_diff_density_rms 0.107