data_cd25386 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C69 H38 Cl2 F16 N4 O2 Zn' _chemical_formula_weight 1395.30 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' '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 14.1116(14) _cell_length_b 17.7254(17) _cell_length_c 14.2090(15) _cell_angle_alpha 90.00 _cell_angle_beta 117.540(2) _cell_angle_gamma 90.00 _cell_volume 3151.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2623 _cell_measurement_theta_min 4.596 _cell_measurement_theta_max 39.607 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.465 _exptl_crystal_size_mid 0.312 _exptl_crystal_size_min 0.060 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.470 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1408 _exptl_absorpt_coefficient_mu 0.571 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.83205 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 16733 _diffrn_reflns_av_R_equivalents 0.0755 _diffrn_reflns_av_sigmaI/netI 0.0865 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 25.50 _reflns_number_total 6061 _reflns_number_gt 3566 _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^)+(0.1606P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6061 _refine_ls_number_parameters 410 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1268 _refine_ls_R_factor_gt 0.0832 _refine_ls_wR_factor_ref 0.2722 _refine_ls_wR_factor_gt 0.2445 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.97784(7) 0.7500 0.70600(8) 0.0494(3) Uani 1 2 d S . . Cl1 Cl 0.481(2) 0.672(2) 0.909(3) 1.43(4) Uiso 1 1 d D . . F1 F 1.2448(3) 0.4796(2) 0.8092(3) 0.0791(11) Uani 1 1 d . . . F2 F 1.2274(4) 0.3729(3) 0.9309(4) 0.1037(15) Uani 1 1 d . . . F3 F 1.0629(4) 0.3703(2) 0.9747(3) 0.0943(13) Uani 1 1 d . . . F4 F 0.9108(3) 0.4731(2) 0.8977(3) 0.0722(10) Uani 1 1 d . . . F5 F 0.5581(3) 0.5965(2) 0.5792(3) 0.0815(12) Uani 1 1 d . . . F6 F 0.3774(3) 0.6752(3) 0.5012(4) 0.1048(15) Uani 1 1 d . . . F7 F 1.1301(4) 0.6740(2) 0.2631(3) 0.0848(12) Uani 1 1 d . . . F8 F 1.1078(3) 0.59678(18) 0.4112(3) 0.0718(10) Uani 1 1 d . . . O1 O 1.0880(5) 0.7500 0.8699(5) 0.0720(17) Uani 1 2 d SD . . O2 O 0.397(2) 0.2500 0.660(4) 0.61(3) Uiso 1 2 d SD . . N1 N 0.9708(3) 0.6333(2) 0.6941(3) 0.0466(11) Uani 1 1 d . . . N2 N 0.8351(5) 0.7500 0.7075(5) 0.0492(16) Uani 1 2 d S . . N3 N 1.0778(5) 0.7500 0.6384(5) 0.0440(14) Uani 1 2 d S . . C1 C 1.0553(4) 0.5941(3) 0.6997(4) 0.0465(13) Uani 1 1 d . . . C2 C 1.0706(4) 0.5278(3) 0.7670(5) 0.0488(13) Uani 1 1 d . . . C3 C 0.9846(4) 0.5269(3) 0.7912(4) 0.0482(13) Uani 1 1 d . . . C4 C 0.9195(4) 0.5928(3) 0.7390(4) 0.0460(13) Uani 1 1 d . . . C5 C 0.8160(4) 0.6138(3) 0.7238(4) 0.0468(13) Uani 1 1 d . . . C6 C 0.7723(4) 0.6865(3) 0.6912(5) 0.0492(13) Uani 1 1 d . . . C7 C 0.6613(4) 0.7099(3) 0.6462(5) 0.0530(14) Uani 1 1 d . . . C8 C 1.1172(4) 0.7100(3) 0.5079(4) 0.0439(12) Uani 1 1 d . . . C9 C 1.0980(4) 0.6870(3) 0.5950(4) 0.0442(12) Uani 1 1 d . . . C10 C 1.1072(4) 0.6139(3) 0.6393(4) 0.0436(12) Uani 1 1 d . . . C11 C 0.7501(4) 0.5572(3) 0.7439(5) 0.0540(14) Uani 1 1 d . . . C12 C 0.7272(5) 0.4876(3) 0.6934(5) 0.0621(16) Uani 1 1 d . . . H12 H 0.7535 0.4751 0.6463 0.075 Uiso 1 1 calc R . . C13 C 0.6636(6) 0.4366(4) 0.7145(7) 0.082(2) Uani 1 1 d . . . H13 H 0.6471 0.3902 0.6800 0.098 Uiso 1 1 calc R . . C14 C 0.6263(6) 0.4525(4) 0.7822(8) 0.093(2) Uani 1 1 d . . . H14 H 0.5853 0.4170 0.7954 0.111 Uiso 1 1 calc R . . C15 C 0.6477(6) 0.5208(5) 0.8331(7) 0.094(2) Uani 1 1 d . . . H15 H 0.6204 0.5316 0.8799 0.113 Uiso 1 1 calc R . . C16 C 0.7104(5) 0.5748(4) 0.8150(5) 0.0654(17) Uani 1 1 d . . . H16 H 0.7252 0.6212 0.8496 0.078 Uiso 1 1 calc R . . C17 C 1.1745(4) 0.5580(3) 0.6187(4) 0.0494(13) Uani 1 1 d . . . C18 C 1.2761(5) 0.5776(4) 0.6373(5) 0.0674(18) Uani 1 1 d . . . H18 H 1.3031 0.6250 0.6646 0.081 Uiso 1 1 calc R . . C19 C 1.3390(6) 0.5263(5) 0.6152(7) 0.094(3) Uani 1 1 d . . . H19 H 1.4075 0.5394 0.6273 0.113 Uiso 1 1 calc R . . C20 C 1.2973(8) 0.4556(5) 0.5749(7) 0.100(3) Uani 1 1 d . . . H20 H 1.3375 0.4216 0.5583 0.120 Uiso 1 1 calc R . . C21 C 1.1966(7) 0.4357(4) 0.5594(6) 0.080(2) Uani 1 1 d . . . H21 H 1.1695 0.3881 0.5332 0.096 Uiso 1 1 calc RD . . C22 C 1.1366(5) 0.4855(3) 0.5822(5) 0.0606(16) Uani 1 1 d . . . H22 H 1.0696 0.4711 0.5733 0.073 Uiso 1 1 calc R . . C23 C 1.1558(5) 0.4775(3) 0.8176(5) 0.0589(15) Uani 1 1 d . . . C24 C 1.1480(5) 0.4232(4) 0.8825(5) 0.0680(18) Uani 1 1 d . . . C25 C 1.0636(5) 0.4221(3) 0.9058(5) 0.0662(17) Uani 1 1 d . . . C26 C 0.9840(5) 0.4740(3) 0.8635(5) 0.0545(14) Uani 1 1 d . . . C27 C 0.5655(5) 0.6726(3) 0.5957(5) 0.0601(15) Uani 1 1 d . . . C28 C 0.4709(5) 0.7111(4) 0.5508(6) 0.0691(18) Uani 1 1 d . . . C29 C 1.1259(5) 0.7103(3) 0.3439(5) 0.0550(15) Uani 1 1 d . . . C30 C 1.1183(4) 0.6720(3) 0.4228(4) 0.0492(13) Uani 1 1 d . . . C31 C 1.0528(17) 0.7500 0.9458(17) 0.168(10) Uiso 1 2 d SD . . H31A H 1.0097 0.7056 0.9382 0.261 Uiso 0.50 1 calc PR . . H31B H 1.0097 0.7944 0.9382 0.261 Uiso 0.50 1 calc PR . . C32 C 1.150(2) 0.7500 1.052(2) 0.195(18) Uiso 1 2 d SD . . H32A H 1.1509 0.7945 1.0922 0.358 Uiso 0.50 1 calc PR . . H32B H 1.1509 0.7055 1.0922 0.358 Uiso 0.50 1 calc PR . . C33 C 1.240(3) 0.7500 1.031(3) 0.193(19) Uiso 1 2 d SD . . H33A H 1.2842 0.7055 1.0611 0.359 Uiso 0.50 1 calc PR . . H33B H 1.2842 0.7945 1.0611 0.359 Uiso 0.50 1 calc PR . . C34 C 1.1942(16) 0.7500 0.910(3) 0.170(18) Uiso 1 2 d SD . . H34A H 1.2177 0.7944 0.8872 0.359 Uiso 0.50 1 calc PR . . H34B H 1.2177 0.7056 0.8872 0.359 Uiso 0.50 1 calc PR . . C35 C 0.285(2) 0.2500 0.593(2) 0.283(14) Uiso 1 2 d SD . . H35A H 0.2679 0.2059 0.5474 0.340 Uiso 0.50 1 calc PR . . H35B H 0.2679 0.2941 0.5474 0.340 Uiso 0.50 1 calc PR . . C36 C 0.213(2) 0.2500 0.647(3) 0.39(2) Uiso 1 2 d SD . . H36A H 0.1691 0.2948 0.6300 0.474 Uiso 0.50 1 calc PR . . H36B H 0.1691 0.2052 0.6300 0.474 Uiso 0.50 1 calc PR . . C37 C 0.299(4) 0.2500 0.758(3) 0.37(2) Uiso 1 2 d SD . . H37A H 0.2925 0.2944 0.7943 0.449 Uiso 0.50 1 calc PR . . H37B H 0.2925 0.2056 0.7943 0.449 Uiso 0.50 1 calc PR . . C38 C 0.401(3) 0.2500 0.757(3) 0.63(5) Uiso 1 2 d SD . . H38A H 0.4405 0.2941 0.7951 0.755 Uiso 0.50 1 calc PR . . H38B H 0.4405 0.2059 0.7951 0.755 Uiso 0.50 1 calc PR . . C39 C 0.424(4) 0.7500 0.829(4) 0.50(3) Uiso 1 2 d SD . . H39A H 0.4397 0.7500 0.7688 0.595 Uiso 1 2 calc SR . . H39B H 0.3473 0.7500 0.8019 0.595 Uiso 1 2 calc SR . . 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 Zn 0.0555(6) 0.0405(5) 0.0672(7) 0.000 0.0410(5) 0.000 F1 0.065(2) 0.097(3) 0.085(3) 0.028(2) 0.043(2) 0.0255(19) F2 0.113(3) 0.102(3) 0.103(3) 0.046(3) 0.056(3) 0.048(3) F3 0.117(3) 0.083(3) 0.095(3) 0.040(2) 0.060(3) 0.017(2) F4 0.083(2) 0.075(2) 0.076(3) 0.0125(19) 0.052(2) -0.0039(19) F5 0.060(2) 0.069(2) 0.106(3) -0.010(2) 0.030(2) -0.0139(17) F6 0.056(2) 0.109(3) 0.135(4) -0.010(3) 0.032(3) -0.018(2) F7 0.137(3) 0.068(2) 0.071(3) -0.0090(19) 0.066(3) -0.005(2) F8 0.113(3) 0.049(2) 0.072(2) -0.0052(16) 0.058(2) -0.0015(18) O1 0.082(4) 0.099(5) 0.058(4) 0.000 0.031(3) 0.000 N1 0.053(3) 0.044(2) 0.055(3) 0.003(2) 0.035(2) 0.000(2) N2 0.048(4) 0.041(3) 0.066(4) 0.000 0.033(3) 0.000 N3 0.053(4) 0.039(3) 0.050(4) 0.000 0.032(3) 0.000 C1 0.047(3) 0.042(3) 0.054(3) 0.005(2) 0.027(3) 0.004(2) C2 0.055(3) 0.042(3) 0.059(4) 0.001(2) 0.034(3) -0.002(2) C3 0.059(3) 0.043(3) 0.047(3) 0.000(2) 0.029(3) -0.003(2) C4 0.060(3) 0.037(3) 0.047(3) 0.000(2) 0.030(3) -0.003(2) C5 0.053(3) 0.047(3) 0.049(3) -0.001(2) 0.032(3) -0.006(2) C6 0.052(3) 0.049(3) 0.057(3) -0.002(3) 0.034(3) -0.001(2) C7 0.053(3) 0.055(3) 0.060(4) -0.002(3) 0.034(3) -0.004(3) C8 0.043(3) 0.043(3) 0.053(3) 0.001(2) 0.028(3) 0.001(2) C9 0.041(3) 0.046(3) 0.051(3) 0.004(2) 0.026(3) 0.006(2) C10 0.049(3) 0.039(3) 0.049(3) -0.004(2) 0.028(3) 0.001(2) C11 0.054(3) 0.055(3) 0.062(4) 0.002(3) 0.034(3) -0.008(3) C12 0.072(4) 0.048(3) 0.075(4) 0.000(3) 0.042(4) -0.001(3) C13 0.082(5) 0.056(4) 0.104(6) -0.007(4) 0.040(5) -0.021(3) C14 0.101(6) 0.068(5) 0.129(7) 0.010(5) 0.070(6) -0.027(4) C15 0.094(5) 0.114(7) 0.106(6) 0.020(5) 0.074(5) -0.007(5) C16 0.069(4) 0.063(4) 0.077(5) 0.000(3) 0.044(4) -0.009(3) C17 0.056(3) 0.043(3) 0.054(3) 0.008(3) 0.029(3) 0.010(2) C18 0.056(4) 0.072(4) 0.085(5) 0.020(3) 0.042(4) 0.016(3) C19 0.082(5) 0.101(6) 0.128(7) 0.048(5) 0.073(5) 0.035(5) C20 0.138(8) 0.091(6) 0.104(6) 0.028(5) 0.084(6) 0.061(6) C21 0.112(6) 0.053(4) 0.085(5) 0.005(3) 0.056(5) 0.024(4) C22 0.066(4) 0.055(4) 0.062(4) 0.008(3) 0.031(3) 0.010(3) C23 0.063(4) 0.054(3) 0.065(4) 0.009(3) 0.035(3) 0.008(3) C24 0.079(4) 0.061(4) 0.066(4) 0.021(3) 0.035(4) 0.023(3) C25 0.084(5) 0.053(4) 0.068(4) 0.020(3) 0.040(4) 0.003(3) C26 0.062(3) 0.055(3) 0.056(4) 0.000(3) 0.035(3) -0.011(3) C27 0.055(4) 0.059(4) 0.075(4) -0.002(3) 0.037(3) -0.006(3) C28 0.046(3) 0.079(4) 0.080(5) -0.001(3) 0.027(3) -0.007(3) C29 0.072(4) 0.052(3) 0.050(3) -0.006(3) 0.036(3) 0.002(3) C30 0.058(3) 0.043(3) 0.055(3) -0.002(2) 0.033(3) 0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn N2 2.025(6) . ? Zn N3 2.041(6) . ? Zn N1 2.074(4) . ? Zn N1 2.074(4) 4_575 ? Zn O1 2.119(6) . ? Cl1 C39 1.73(2) . ? F1 C23 1.316(6) . ? F2 C24 1.345(7) . ? F3 C25 1.345(7) . ? F4 C26 1.330(6) . ? F5 C27 1.365(7) . ? F6 C28 1.336(7) . ? F7 C29 1.341(6) . ? F8 C30 1.342(6) . ? O1 C34 1.333(18) . ? O1 C31 1.380(16) . ? O2 C38 1.343(19) . ? O2 C35 1.413(19) . ? N1 C1 1.351(6) . ? N1 C4 1.369(6) . ? N2 C6 1.383(6) . ? N2 C6 1.383(6) 4_575 ? N3 C9 1.368(6) . ? N3 C9 1.368(6) 4_575 ? C1 C10 1.407(7) . ? C1 C2 1.466(7) . ? C2 C23 1.399(8) . ? C2 C3 1.406(7) . ? C3 C26 1.395(7) . ? C3 C4 1.458(7) . ? C4 C5 1.424(7) . ? C5 C6 1.411(7) . ? C5 C11 1.484(7) . ? C6 C7 1.452(7) . ? C7 C27 1.373(8) . ? C7 C7 1.420(11) 4_575 ? C8 C30 1.392(7) . ? C8 C8 1.418(10) 4_575 ? C8 C9 1.443(7) . ? C9 C10 1.420(7) . ? C10 C17 1.491(7) . ? C11 C12 1.388(8) . ? C11 C16 1.399(8) . ? C12 C13 1.401(9) . ? C12 H12 0.9300 . ? C13 C14 1.322(11) . ? C13 H13 0.9300 . ? C14 C15 1.371(11) . ? C14 H14 0.9300 . ? C15 C16 1.406(9) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C17 C18 1.377(8) . ? C17 C22 1.396(8) . ? C18 C19 1.405(9) . ? C18 H18 0.9300 . ? C19 C20 1.389(12) . ? C19 H19 0.9300 . ? C20 C21 1.380(11) . ? C20 H20 0.9300 . ? C21 C22 1.362(8) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C24 1.372(8) . ? C24 C25 1.375(9) . ? C25 C26 1.358(8) . ? C27 C28 1.366(8) . ? C28 C28 1.380(13) 4_575 ? C29 C30 1.357(8) . ? C29 C29 1.407(11) 4_575 ? C31 C32 1.498(18) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.440(19) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.524(19) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.527(18) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C37 1.474(18) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 C38 1.445(17) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 Cl1 1.73(2) 4_575 ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Zn N3 155.9(3) . . ? N2 Zn N1 89.44(12) . . ? N3 Zn N1 88.81(12) . . ? N2 Zn N1 89.44(12) . 4_575 ? N3 Zn N1 88.81(12) . 4_575 ? N1 Zn N1 171.6(2) . 4_575 ? N2 Zn O1 102.5(3) . . ? N3 Zn O1 101.6(2) . . ? N1 Zn O1 94.18(12) . . ? N1 Zn O1 94.18(12) 4_575 . ? C34 O1 C31 113.6(19) . . ? C34 O1 Zn 125.6(17) . . ? C31 O1 Zn 120.8(11) . . ? C38 O2 C35 101.6(17) . . ? C1 N1 C4 110.2(4) . . ? C1 N1 Zn 120.1(3) . . ? C4 N1 Zn 120.1(3) . . ? C6 N2 C6 108.8(6) . 4_575 ? C6 N2 Zn 124.1(3) . . ? C6 N2 Zn 124.1(3) 4_575 . ? C9 N3 C9 109.5(6) . 4_575 ? C9 N3 Zn 123.0(3) . . ? C9 N3 Zn 123.0(3) 4_575 . ? N1 C1 C10 122.0(5) . . ? N1 C1 C2 108.1(4) . . ? C10 C1 C2 129.6(5) . . ? C23 C2 C3 120.0(5) . . ? C23 C2 C1 132.7(5) . . ? C3 C2 C1 106.6(4) . . ? C26 C3 C2 119.2(5) . . ? C26 C3 C4 134.1(5) . . ? C2 C3 C4 106.2(4) . . ? N1 C4 C5 121.2(5) . . ? N1 C4 C3 108.2(5) . . ? C5 C4 C3 130.4(5) . . ? C6 C5 C4 123.4(5) . . ? C6 C5 C11 117.6(5) . . ? C4 C5 C11 118.9(5) . . ? N2 C6 C5 122.6(5) . . ? N2 C6 C7 108.6(5) . . ? C5 C6 C7 128.6(5) . . ? C27 C7 C7 118.8(3) . 4_575 ? C27 C7 C6 133.9(5) . . ? C7 C7 C6 106.6(3) 4_575 . ? C30 C8 C8 119.0(3) . 4_575 ? C30 C8 C9 133.7(5) . . ? C8 C8 C9 106.4(3) 4_575 . ? N3 C9 C10 122.8(5) . . ? N3 C9 C8 108.4(4) . . ? C10 C9 C8 128.5(5) . . ? C1 C10 C9 122.1(5) . . ? C1 C10 C17 120.8(5) . . ? C9 C10 C17 117.1(5) . . ? C12 C11 C16 119.8(5) . . ? C12 C11 C5 121.3(5) . . ? C16 C11 C5 118.9(5) . . ? C11 C12 C13 118.8(6) . . ? C11 C12 H12 120.6 . . ? C13 C12 H12 120.6 . . ? C14 C13 C12 121.9(7) . . ? C14 C13 H13 119.1 . . ? C12 C13 H13 119.1 . . ? C13 C14 C15 120.5(7) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? C14 C15 C16 120.6(7) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C11 C16 C15 118.4(6) . . ? C11 C16 H16 120.8 . . ? C15 C16 H16 120.8 . . ? C18 C17 C22 119.3(5) . . ? C18 C17 C10 119.7(5) . . ? C22 C17 C10 121.0(5) . . ? C17 C18 C19 120.2(7) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C20 C19 C18 119.0(7) . . ? C20 C19 H19 120.5 . . ? C18 C19 H19 120.5 . . ? C21 C20 C19 120.3(7) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C22 C21 C20 120.2(7) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C17 120.8(6) . . ? C21 C22 H22 119.6 . . ? C17 C22 H22 119.6 . . ? F1 C23 C24 117.2(5) . . ? F1 C23 C2 124.3(5) . . ? C24 C23 C2 118.4(6) . . ? F2 C24 C23 120.1(6) . . ? F2 C24 C25 118.4(6) . . ? C23 C24 C25 121.3(5) . . ? F3 C25 C26 120.0(6) . . ? F3 C25 C24 119.0(6) . . ? C26 C25 C24 121.0(5) . . ? F4 C26 C25 117.0(5) . . ? F4 C26 C3 123.2(5) . . ? C25 C26 C3 119.7(5) . . ? F5 C27 C28 115.6(5) . . ? F5 C27 C7 123.1(5) . . ? C28 C27 C7 121.1(6) . . ? F6 C28 C27 121.5(6) . . ? F6 C28 C28 118.5(3) . 4_575 ? C27 C28 C28 120.0(4) . 4_575 ? F7 C29 C30 121.2(5) . . ? F7 C29 C29 118.7(3) . 4_575 ? C30 C29 C29 120.1(3) . 4_575 ? F8 C30 C29 116.3(5) . . ? F8 C30 C8 122.9(5) . . ? C29 C30 C8 120.8(5) . . ? O1 C31 C32 107(2) . . ? O1 C31 H31A 110.3 . . ? C32 C31 H31A 110.3 . . ? O1 C31 H31B 110.3 . . ? C32 C31 H31B 110.3 . . ? H31A C31 H31B 108.5 . . ? C33 C32 C31 106(3) . . ? C33 C32 H32A 110.5 . . ? C31 C32 H32A 110.5 . . ? C33 C32 H32B 110.5 . . ? C31 C32 H32B 110.5 . . ? H32A C32 H32B 108.7 . . ? C32 C33 C34 106(3) . . ? C32 C33 H33A 110.6 . . ? C34 C33 H33A 110.6 . . ? C32 C33 H33B 110.6 . . ? C34 C33 H33B 110.6 . . ? H33A C33 H33B 108.7 . . ? O1 C34 C33 107(3) . . ? O1 C34 H34A 110.2 . . ? C33 C34 H34A 110.2 . . ? O1 C34 H34B 110.2 . . ? C33 C34 H34B 110.2 . . ? H34A C34 H34B 108.5 . . ? O2 C35 C36 116.6(16) . . ? O2 C35 H35A 108.1 . . ? C36 C35 H35A 108.1 . . ? O2 C35 H35B 108.1 . . ? C36 C35 H35B 108.1 . . ? H35A C35 H35B 107.3 . . ? C37 C36 C35 97.6(14) . . ? C37 C36 H36A 112.2 . . ? C35 C36 H36A 112.2 . . ? C37 C36 H36B 112.2 . . ? C35 C36 H36B 112.2 . . ? H36A C36 H36B 109.8 . . ? C38 C37 C36 108.4(13) . . ? C38 C37 H37A 110.0 . . ? C36 C37 H37A 110.0 . . ? C38 C37 H37B 110.0 . . ? C36 C37 H37B 110.0 . . ? H37A C37 H37B 108.4 . . ? O2 C38 C37 115.8(18) . . ? O2 C38 H38A 108.3 . . ? C37 C38 H38A 108.3 . . ? O2 C38 H38B 108.3 . . ? C37 C38 H38B 108.3 . . ? H38A C38 H38B 107.4 . . ? Cl1 C39 Cl1 106(4) 4_575 . ? Cl1 C39 H39A 110.6 4_575 . ? Cl1 C39 H39A 110.6 . . ? Cl1 C39 H39B 110.7 4_575 . ? Cl1 C39 H39B 110.7 . . ? H39A C39 H39B 108.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Zn O1 C34 180.000(13) . . . . ? N3 Zn O1 C34 0.000(9) . . . . ? N1 Zn O1 C34 89.64(12) . . . . ? N1 Zn O1 C34 -89.64(12) 4_575 . . . ? N2 Zn O1 C31 0.000(5) . . . . ? N3 Zn O1 C31 180.000(10) . . . . ? N1 Zn O1 C31 -90.36(12) . . . . ? N1 Zn O1 C31 90.36(12) 4_575 . . . ? N2 Zn N1 C1 -173.5(4) . . . . ? N3 Zn N1 C1 30.6(4) . . . . ? N1 Zn N1 C1 104.1(16) 4_575 . . . ? O1 Zn N1 C1 -71.0(4) . . . . ? N2 Zn N1 C4 -30.8(4) . . . . ? N3 Zn N1 C4 173.2(4) . . . . ? N1 Zn N1 C4 -113.2(15) 4_575 . . . ? O1 Zn N1 C4 71.7(4) . . . . ? N3 Zn N2 C6 79.3(5) . . . . ? N1 Zn N2 C6 -6.6(6) . . . . ? N1 Zn N2 C6 165.1(6) 4_575 . . . ? O1 Zn N2 C6 -100.7(5) . . . . ? N3 Zn N2 C6 -79.3(5) . . . 4_575 ? N1 Zn N2 C6 -165.1(6) . . . 4_575 ? N1 Zn N2 C6 6.6(6) 4_575 . . 4_575 ? O1 Zn N2 C6 100.7(5) . . . 4_575 ? N2 Zn N3 C9 -77.0(5) . . . . ? N1 Zn N3 C9 9.0(5) . . . . ? N1 Zn N3 C9 -163.0(5) 4_575 . . . ? O1 Zn N3 C9 103.0(5) . . . . ? N2 Zn N3 C9 77.0(5) . . . 4_575 ? N1 Zn N3 C9 163.0(5) . . . 4_575 ? N1 Zn N3 C9 -9.0(5) 4_575 . . 4_575 ? O1 Zn N3 C9 -103.0(5) . . . 4_575 ? C4 N1 C1 C10 165.2(5) . . . . ? Zn N1 C1 C10 -48.8(7) . . . . ? C4 N1 C1 C2 -8.9(6) . . . . ? Zn N1 C1 C2 137.1(4) . . . . ? N1 C1 C2 C23 -164.5(6) . . . . ? C10 C1 C2 C23 22.0(10) . . . . ? N1 C1 C2 C3 5.6(6) . . . . ? C10 C1 C2 C3 -167.8(5) . . . . ? C23 C2 C3 C26 -1.9(8) . . . . ? C1 C2 C3 C26 -173.5(5) . . . . ? C23 C2 C3 C4 171.2(5) . . . . ? C1 C2 C3 C4 -0.5(6) . . . . ? C1 N1 C4 C5 -166.6(5) . . . . ? Zn N1 C4 C5 47.4(6) . . . . ? C1 N1 C4 C3 8.6(6) . . . . ? Zn N1 C4 C3 -137.4(4) . . . . ? C26 C3 C4 N1 166.8(6) . . . . ? C2 C3 C4 N1 -4.8(6) . . . . ? C26 C3 C4 C5 -18.6(10) . . . . ? C2 C3 C4 C5 169.8(6) . . . . ? N1 C4 C5 C6 -19.6(8) . . . . ? C3 C4 C5 C6 166.4(5) . . . . ? N1 C4 C5 C11 161.0(5) . . . . ? C3 C4 C5 C11 -13.0(9) . . . . ? C6 N2 C6 C5 -165.7(4) 4_575 . . . ? Zn N2 C6 C5 33.0(8) . . . . ? C6 N2 C6 C7 9.3(8) 4_575 . . . ? Zn N2 C6 C7 -152.0(4) . . . . ? C4 C5 C6 N2 -24.1(9) . . . . ? C11 C5 C6 N2 155.3(6) . . . . ? C4 C5 C6 C7 162.0(6) . . . . ? C11 C5 C6 C7 -18.6(9) . . . . ? N2 C6 C7 C27 164.7(7) . . . . ? C5 C6 C7 C27 -20.8(11) . . . . ? N2 C6 C7 C7 -5.6(5) . . . 4_575 ? C5 C6 C7 C7 168.9(5) . . . 4_575 ? C9 N3 C9 C10 165.9(3) 4_575 . . . ? Zn N3 C9 C10 -37.1(8) . . . . ? C9 N3 C9 C8 -8.8(8) 4_575 . . . ? Zn N3 C9 C8 148.3(4) . . . . ? C30 C8 C9 N3 -163.4(6) . . . . ? C8 C8 C9 N3 5.3(5) 4_575 . . . ? C30 C8 C9 C10 22.4(10) . . . . ? C8 C8 C9 C10 -169.0(5) 4_575 . . . ? N1 C1 C10 C9 20.0(8) . . . . ? C2 C1 C10 C9 -167.3(5) . . . . ? N1 C1 C10 C17 -159.8(5) . . . . ? C2 C1 C10 C17 12.9(9) . . . . ? N3 C9 C10 C1 27.0(8) . . . . ? C8 C9 C10 C1 -159.5(5) . . . . ? N3 C9 C10 C17 -153.2(5) . . . . ? C8 C9 C10 C17 20.3(8) . . . . ? C6 C5 C11 C12 125.4(6) . . . . ? C4 C5 C11 C12 -55.2(8) . . . . ? C6 C5 C11 C16 -54.4(8) . . . . ? C4 C5 C11 C16 125.1(6) . . . . ? C16 C11 C12 C13 0.5(9) . . . . ? C5 C11 C12 C13 -179.3(6) . . . . ? C11 C12 C13 C14 -1.0(11) . . . . ? C12 C13 C14 C15 1.1(13) . . . . ? C13 C14 C15 C16 -0.7(13) . . . . ? C12 C11 C16 C15 -0.1(10) . . . . ? C5 C11 C16 C15 179.7(6) . . . . ? C14 C15 C16 C11 0.2(11) . . . . ? C1 C10 C17 C18 -130.3(6) . . . . ? C9 C10 C17 C18 50.0(7) . . . . ? C1 C10 C17 C22 48.9(8) . . . . ? C9 C10 C17 C22 -130.9(6) . . . . ? C22 C17 C18 C19 2.8(9) . . . . ? C10 C17 C18 C19 -178.0(6) . . . . ? C17 C18 C19 C20 -0.3(11) . . . . ? C18 C19 C20 C21 -1.6(12) . . . . ? C19 C20 C21 C22 0.8(12) . . . . ? C20 C21 C22 C17 1.8(10) . . . . ? C18 C17 C22 C21 -3.6(9) . . . . ? C10 C17 C22 C21 177.3(6) . . . . ? C3 C2 C23 F1 -172.1(5) . . . . ? C1 C2 C23 F1 -3.0(11) . . . . ? C3 C2 C23 C24 6.3(9) . . . . ? C1 C2 C23 C24 175.4(6) . . . . ? F1 C23 C24 F2 -2.8(10) . . . . ? C2 C23 C24 F2 178.8(6) . . . . ? F1 C23 C24 C25 172.4(6) . . . . ? C2 C23 C24 C25 -6.0(10) . . . . ? F2 C24 C25 F3 -0.9(10) . . . . ? C23 C24 C25 F3 -176.2(6) . . . . ? F2 C24 C25 C26 176.6(6) . . . . ? C23 C24 C25 C26 1.3(11) . . . . ? F3 C25 C26 F4 3.4(9) . . . . ? C24 C25 C26 F4 -174.0(6) . . . . ? F3 C25 C26 C3 -179.3(6) . . . . ? C24 C25 C26 C3 3.3(10) . . . . ? C2 C3 C26 F4 174.1(5) . . . . ? C4 C3 C26 F4 3.5(10) . . . . ? C2 C3 C26 C25 -2.9(9) . . . . ? C4 C3 C26 C25 -173.6(6) . . . . ? C7 C7 C27 F5 171.1(4) 4_575 . . . ? C6 C7 C27 F5 1.7(11) . . . . ? C7 C7 C27 C28 -3.5(8) 4_575 . . . ? C6 C7 C27 C28 -172.9(7) . . . . ? F5 C27 C28 F6 4.8(10) . . . . ? C7 C27 C28 F6 179.7(6) . . . . ? F5 C27 C28 C28 -171.4(3) . . . 4_575 ? C7 C27 C28 C28 3.5(8) . . . 4_575 ? F7 C29 C30 F8 -4.5(8) . . . . ? C29 C29 C30 F8 173.4(3) 4_575 . . . ? F7 C29 C30 C8 178.1(5) . . . . ? C29 C29 C30 C8 -4.1(7) 4_575 . . . ? C8 C8 C30 F8 -173.2(4) 4_575 . . . ? C9 C8 C30 F8 -5.7(9) . . . . ? C8 C8 C30 C29 4.0(7) 4_575 . . . ? C9 C8 C30 C29 171.6(6) . . . . ? C34 O1 C31 C32 0.000(12) . . . . ? Zn O1 C31 C32 180.000(10) . . . . ? O1 C31 C32 C33 0.000(10) . . . . ? C31 C32 C33 C34 0.000(13) . . . . ? C31 O1 C34 C33 0.000(11) . . . . ? Zn O1 C34 C33 180.000(18) . . . . ? C32 C33 C34 O1 0.000(8) . . . . ? C38 O2 C35 C36 0.000(9) . . . . ? O2 C35 C36 C37 0.000(12) . . . . ? C35 C36 C37 C38 0.000(8) . . . . ? C35 O2 C38 C37 0.000(12) . . . . ? C36 C37 C38 O2 0.000(12) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.016 _refine_diff_density_min -0.671 _refine_diff_density_rms 0.098