# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_om815 #TrackingRef '18473_web_deposit_cif_file_0_RuedigerW.Seidel_1363078336.1_om815.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H65 O2 Zn4, C32 H12 B F24, 2(C6 H5 F)' _chemical_formula_sum 'C82 H87 B F26 O2 Zn4' _chemical_formula_weight 1870.81 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' 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' 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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 14.0958(2) _cell_length_b 23.3198(3) _cell_length_c 26.1788(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.926(2) _cell_angle_gamma 90.00 _cell_volume 8594.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 36448 _cell_measurement_theta_min 3.6534 _cell_measurement_theta_max 28.0614 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.446 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3816 _exptl_absorpt_coefficient_mu 1.203 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6852 _exptl_absorpt_correction_T_max 0.7777 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur2, Oxford Diffraction' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.4171 _diffrn_reflns_number 311509 _diffrn_reflns_av_R_equivalents 0.1218 _diffrn_reflns_av_sigmaI/netI 0.0431 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.66 _diffrn_reflns_theta_max 25.00 _reflns_number_total 15097 _reflns_number_gt 10706 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material 'enCIFer (Allen et al., 2004)' _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^)+(0.0720P)^2^+28.9836P] 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 15097 _refine_ls_number_parameters 978 _refine_ls_number_restraints 74 _refine_ls_R_factor_all 0.1102 _refine_ls_R_factor_gt 0.0763 _refine_ls_wR_factor_ref 0.1893 _refine_ls_wR_factor_gt 0.1703 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _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 0.40998(6) 0.35493(3) 0.55573(3) 0.0544(2) Uani 1 1 d . . . Zn2 Zn 0.35590(5) 0.29530(3) 0.61840(2) 0.03709(18) Uani 1 1 d . A . Zn3 Zn 0.09132(5) 0.19502(3) 0.58357(3) 0.0449(2) Uani 1 1 d . . . Zn4 Zn 0.03356(5) 0.13660(3) 0.64594(3) 0.0499(2) Uani 1 1 d . A . C1 C 0.4044(4) 0.39618(19) 0.47622(16) 0.064(3) Uani 0.647(6) 1 d PG A 1 C2 C 0.3808(4) 0.43776(18) 0.5128(2) 0.094(6) Uani 0.647(6) 1 d PG A 1 C3 C 0.4607(5) 0.44536(17) 0.54719(15) 0.092(6) Uani 0.647(6) 1 d PG A 1 C4 C 0.5337(4) 0.4085(2) 0.53179(17) 0.082(5) Uani 0.647(6) 1 d PG A 1 C5 C 0.4989(4) 0.37809(18) 0.48790(16) 0.063(3) Uani 0.647(6) 1 d PG A 1 C6 C 0.3404(6) 0.3749(3) 0.4325(3) 0.090(4) Uani 0.647(6) 1 d PG A 1 H6A H 0.3741 0.3463 0.4130 0.135 Uiso 0.647(6) 1 calc PR A 1 H6B H 0.3218 0.4072 0.4102 0.135 Uiso 0.647(6) 1 calc PR A 1 H6C H 0.2835 0.3576 0.4460 0.135 Uiso 0.647(6) 1 calc PR A 1 C7 C 0.2872(6) 0.4685(3) 0.5149(4) 0.158(9) Uani 0.647(6) 1 d PG A 1 H7A H 0.2896 0.4950 0.5440 0.237 Uiso 0.647(6) 1 calc PR A 1 H7B H 0.2364 0.4404 0.5190 0.237 Uiso 0.647(6) 1 calc PR A 1 H7C H 0.2747 0.4900 0.4832 0.237 Uiso 0.647(6) 1 calc PR A 1 C8 C 0.4669(8) 0.4856(3) 0.5922(2) 0.177(11) Uani 0.647(6) 1 d PG A 1 H8A H 0.4066 0.5061 0.5943 0.265 Uiso 0.647(6) 1 calc PR A 1 H8B H 0.5183 0.5132 0.5879 0.265 Uiso 0.647(6) 1 calc PR A 1 H8C H 0.4799 0.4636 0.6237 0.265 Uiso 0.647(6) 1 calc PR A 1 C9 C 0.6311(5) 0.4026(4) 0.5575(3) 0.145(8) Uani 0.647(6) 1 d PG A 1 H9A H 0.6677 0.3742 0.5392 0.217 Uiso 0.647(6) 1 calc PR A 1 H9B H 0.6254 0.3901 0.5929 0.217 Uiso 0.647(6) 1 calc PR A 1 H9C H 0.6637 0.4397 0.5571 0.217 Uiso 0.647(6) 1 calc PR A 1 C10 C 0.5529(6) 0.3343(3) 0.4588(3) 0.093(4) Uani 0.647(6) 1 d PG A 1 H10A H 0.6168 0.3297 0.4749 0.139 Uiso 0.647(6) 1 calc PR A 1 H10B H 0.5577 0.3471 0.4234 0.139 Uiso 0.647(6) 1 calc PR A 1 H10C H 0.5194 0.2974 0.4592 0.139 Uiso 0.647(6) 1 calc PR A 1 C1' C 0.4999(5) 0.4386(2) 0.55114(15) 0.064(3) Uani 0.353(6) 1 d PG A 2 C2' C 0.5295(4) 0.3973(2) 0.51655(17) 0.094(6) Uani 0.353(6) 1 d PG A 2 C3' C 0.4535(4) 0.38608(16) 0.48147(14) 0.092(6) Uani 0.353(6) 1 d PG A 2 C4' C 0.3769(4) 0.4205(2) 0.49433(19) 0.082(5) Uani 0.353(6) 1 d PG A 2 C5' C 0.4056(5) 0.45299(17) 0.5374(2) 0.063(3) Uani 0.353(6) 1 d PG A 2 C6' C 0.5585(8) 0.4630(3) 0.5948(2) 0.090(4) Uani 0.353(6) 1 d PG A 2 H6'1 H 0.6218 0.4457 0.5959 0.135 Uiso 0.353(6) 1 calc PR A 2 H6'2 H 0.5280 0.4549 0.6269 0.135 Uiso 0.353(6) 1 calc PR A 2 H6'3 H 0.5641 0.5046 0.5905 0.135 Uiso 0.353(6) 1 calc PR A 2 C7' C 0.6251(5) 0.3700(3) 0.5170(3) 0.158(9) Uani 0.353(6) 1 d PG A 2 H7'1 H 0.6650 0.3855 0.5456 0.237 Uiso 0.353(6) 1 calc PR A 2 H7'2 H 0.6546 0.3782 0.4847 0.237 Uiso 0.353(6) 1 calc PR A 2 H7'3 H 0.6185 0.3284 0.5211 0.237 Uiso 0.353(6) 1 calc PR A 2 C8' C 0.4540(6) 0.3448(3) 0.4381(2) 0.177(11) Uani 0.353(6) 1 d PG A 2 H8'1 H 0.3918 0.3453 0.4195 0.265 Uiso 0.353(6) 1 calc PR A 2 H8'2 H 0.4672 0.3062 0.4513 0.265 Uiso 0.353(6) 1 calc PR A 2 H8'3 H 0.5032 0.3559 0.4149 0.265 Uiso 0.353(6) 1 calc PR A 2 C9' C 0.2816(5) 0.4223(4) 0.4670(3) 0.145(8) Uani 0.353(6) 1 d PG A 2 H9'1 H 0.2412 0.4499 0.4838 0.217 Uiso 0.353(6) 1 calc PR A 2 H9'2 H 0.2525 0.3842 0.4678 0.217 Uiso 0.353(6) 1 calc PR A 2 H9'3 H 0.2885 0.4339 0.4314 0.217 Uiso 0.353(6) 1 calc PR A 2 C10' C 0.3462(8) 0.4953(3) 0.5639(3) 0.093(4) Uani 0.353(6) 1 d PG A 2 H10D H 0.2830 0.4972 0.5466 0.139 Uiso 0.353(6) 1 calc PR A 2 H10E H 0.3763 0.5332 0.5631 0.139 Uiso 0.353(6) 1 calc PR A 2 H10F H 0.3402 0.4835 0.5995 0.139 Uiso 0.353(6) 1 calc PR A 2 C11 C 0.0296(4) 0.0974(3) 0.7231(2) 0.0528(16) Uani 1 1 d . . . C12 C -0.0562(4) 0.1287(2) 0.7144(2) 0.0426(14) Uani 1 1 d . A . C13 C -0.1074(4) 0.1034(2) 0.6725(2) 0.0390(13) Uani 1 1 d . . . C14 C -0.0537(5) 0.0563(2) 0.6554(2) 0.0498(16) Uani 1 1 d . A . C15 C 0.0299(5) 0.0523(3) 0.6862(3) 0.0557(17) Uani 1 1 d . A . C16 C 0.1010(6) 0.1066(4) 0.7671(3) 0.088(3) Uani 1 1 d . . . H16A H 0.0834 0.1406 0.7865 0.132 Uiso 1 1 calc R . . H16B H 0.1642 0.1122 0.7538 0.132 Uiso 1 1 calc R . . H16C H 0.1020 0.0730 0.7895 0.132 Uiso 1 1 calc R . . C17 C -0.0902(6) 0.1767(3) 0.7465(3) 0.070(2) Uani 1 1 d . . . H17A H -0.0412 0.1862 0.7731 0.105 Uiso 1 1 calc R A . H17B H -0.1484 0.1649 0.7626 0.105 Uiso 1 1 calc R . . H17C H -0.1033 0.2104 0.7250 0.105 Uiso 1 1 calc R . . C18 C -0.2031(4) 0.1213(3) 0.6510(3) 0.0599(18) Uani 1 1 d . . . H18A H -0.2221 0.0966 0.6220 0.090 Uiso 1 1 calc R . . H18B H -0.2005 0.1612 0.6396 0.090 Uiso 1 1 calc R . . H18C H -0.2495 0.1177 0.6775 0.090 Uiso 1 1 calc R . . C19 C -0.0832(6) 0.0161(3) 0.6121(3) 0.082(3) Uani 1 1 d . . . H19A H -0.1445 0.0284 0.5965 0.123 Uiso 1 1 calc R A . H19B H -0.0889 -0.0229 0.6255 0.123 Uiso 1 1 calc R . . H19C H -0.0352 0.0168 0.5863 0.123 Uiso 1 1 calc R . . C20 C 0.1049(6) 0.0057(4) 0.6843(4) 0.101(3) Uani 1 1 d . . . H20A H 0.1560 0.0135 0.7102 0.151 Uiso 1 1 calc R A . H20B H 0.1311 0.0052 0.6503 0.151 Uiso 1 1 calc R . . H20C H 0.0762 -0.0316 0.6912 0.151 Uiso 1 1 calc R . . O1 O -0.0090(3) 0.1945(2) 0.51469(16) 0.0599(12) Uani 1 1 d . . . C21 C -0.1028(6) 0.2139(5) 0.5249(4) 0.093(3) Uani 1 1 d . . . H21A H -0.1333 0.1859 0.5473 0.111 Uiso 1 1 calc R A . H21B H -0.1418 0.2165 0.4924 0.111 Uiso 1 1 calc R . . C22 C -0.0987(7) 0.2691(5) 0.5493(4) 0.111(4) Uani 1 1 d . . . H22A H -0.1632 0.2817 0.5562 0.166 Uiso 1 1 calc R . . H22B H -0.0696 0.2969 0.5268 0.166 Uiso 1 1 calc R . . H22C H -0.0606 0.2664 0.5816 0.166 Uiso 1 1 calc R . . C23 C -0.0141(7) 0.1389(3) 0.4899(3) 0.088(3) Uani 1 1 d . . . H23A H -0.0449 0.1109 0.5122 0.105 Uiso 1 1 calc R A . H23B H -0.0529 0.1418 0.4573 0.105 Uiso 1 1 calc R . . C24 C 0.0797(7) 0.1197(3) 0.4799(4) 0.090(3) Uani 1 1 d . . . H24A H 0.0761 0.0821 0.4631 0.135 Uiso 1 1 calc R . . H24B H 0.1176 0.1165 0.5122 0.135 Uiso 1 1 calc R . . H24C H 0.1097 0.1473 0.4575 0.135 Uiso 1 1 calc R . . O2 O 0.4400(3) 0.30838(15) 0.69079(14) 0.0406(9) Uani 1 1 d . . . C25 C 0.4430(5) 0.3675(3) 0.7082(3) 0.0562(17) Uani 1 1 d . A . H25A H 0.4811 0.3908 0.6852 0.067 Uiso 1 1 calc R . . H25B H 0.4733 0.3695 0.7431 0.067 Uiso 1 1 calc R . . C26 C 0.3446(5) 0.3907(3) 0.7084(3) 0.0622(18) Uani 1 1 d . . . H26A H 0.3466 0.4304 0.7205 0.093 Uiso 1 1 calc R A . H26B H 0.3071 0.3674 0.7312 0.093 Uiso 1 1 calc R . . H26C H 0.3153 0.3894 0.6737 0.093 Uiso 1 1 calc R . . C27 C 0.5364(4) 0.2876(3) 0.6890(2) 0.0514(16) Uani 1 1 d . A . H27A H 0.5681 0.2893 0.7236 0.062 Uiso 1 1 calc R . . H27B H 0.5724 0.3121 0.6660 0.062 Uiso 1 1 calc R . . C28 C 0.5353(5) 0.2272(3) 0.6701(3) 0.0548(16) Uani 1 1 d . . . H28A H 0.4949 0.2039 0.6913 0.082 Uiso 1 1 calc R A . H28B H 0.6001 0.2119 0.6721 0.082 Uiso 1 1 calc R . . H28C H 0.5102 0.2263 0.6345 0.082 Uiso 1 1 calc R . . C31 C 0.2811(2) 0.20127(15) 0.60825(19) 0.0263(16) Uani 0.554(3) 1 d PGU A 1 C32 C 0.2438(3) 0.2358(2) 0.64666(13) 0.032(2) Uani 0.554(3) 1 d PG A 1 C33 C 0.1881(2) 0.27926(16) 0.62246(18) 0.036(2) Uani 0.554(3) 1 d PGU A 1 C34 C 0.1911(3) 0.27156(17) 0.56909(17) 0.044(3) Uani 0.554(3) 1 d PGU A 1 C35 C 0.2486(3) 0.22337(19) 0.56030(15) 0.034(2) Uani 0.554(3) 1 d PGU A 1 C36 C 0.3444(4) 0.1501(2) 0.6169(4) 0.080(4) Uani 0.554(3) 1 d PG A 1 H36A H 0.3601 0.1339 0.5838 0.120 Uiso 0.554(3) 1 calc PR A 1 H36B H 0.3114 0.1211 0.6365 0.120 Uiso 0.554(3) 1 calc PR A 1 H36C H 0.4029 0.1617 0.6359 0.120 Uiso 0.554(3) 1 calc PR A 1 C37 C 0.2603(5) 0.2278(4) 0.70327(19) 0.089(4) Uani 0.554(3) 1 d PG A 1 H37A H 0.3015 0.1945 0.7099 0.134 Uiso 0.554(3) 1 calc PR A 1 H37B H 0.1993 0.2215 0.7188 0.134 Uiso 0.554(3) 1 calc PR A 1 H37C H 0.2908 0.2621 0.7182 0.134 Uiso 0.554(3) 1 calc PR A 1 C38 C 0.1351(4) 0.3255(3) 0.6488(3) 0.122(7) Uani 0.554(3) 1 d PG A 1 H38A H 0.1022 0.3500 0.6232 0.183 Uiso 0.554(3) 1 calc PR A 1 H38B H 0.1799 0.3486 0.6700 0.183 Uiso 0.554(3) 1 calc PR A 1 H38C H 0.0885 0.3080 0.6706 0.183 Uiso 0.554(3) 1 calc PR A 1 C39 C 0.1418(4) 0.3082(3) 0.5288(3) 0.104(5) Uani 0.554(3) 1 d PG A 1 H39A H 0.1066 0.3388 0.5452 0.156 Uiso 0.554(3) 1 calc PR A 1 H39B H 0.0976 0.2846 0.5078 0.156 Uiso 0.554(3) 1 calc PR A 1 H39C H 0.1891 0.3252 0.5071 0.156 Uiso 0.554(3) 1 calc PR A 1 C40 C 0.2712(5) 0.1998(4) 0.5090(2) 0.095(5) Uani 0.554(3) 1 d PG A 1 H40A H 0.3125 0.1662 0.5137 0.143 Uiso 0.554(3) 1 calc PR A 1 H40B H 0.3036 0.2292 0.4896 0.143 Uiso 0.554(3) 1 calc PR A 1 H40C H 0.2121 0.1885 0.4902 0.143 Uiso 0.554(3) 1 calc PR A 1 C31' C 0.1665(2) 0.28617(15) 0.5934(2) 0.0263(16) Uani 0.446(3) 1 d PGU A 2 C32' C 0.2059(3) 0.2526(2) 0.55411(14) 0.032(2) Uani 0.446(3) 1 d PG A 2 C33' C 0.2621(2) 0.20828(16) 0.57799(17) 0.036(2) Uani 0.446(3) 1 d PGU A 2 C34' C 0.2576(3) 0.21450(17) 0.63204(16) 0.044(3) Uani 0.446(3) 1 d PG A 2 C35' C 0.1985(3) 0.26264(19) 0.64157(16) 0.034(2) Uani 0.446(3) 1 d PG A 2 C36' C 0.1021(4) 0.3378(2) 0.5854(4) 0.080(4) Uani 0.446(3) 1 d PG A 2 H36D H 0.0853 0.3530 0.6186 0.120 Uiso 0.446(3) 1 calc PR A 2 H36E H 0.0442 0.3264 0.5657 0.120 Uiso 0.446(3) 1 calc PR A 2 H36F H 0.1351 0.3675 0.5666 0.120 Uiso 0.446(3) 1 calc PR A 2 C37' C 0.1905(5) 0.2623(4) 0.4970(2) 0.089(4) Uani 0.446(3) 1 d PG A 2 H37D H 0.2255 0.2332 0.4785 0.134 Uiso 0.446(3) 1 calc PR A 2 H37E H 0.2136 0.3005 0.4882 0.134 Uiso 0.446(3) 1 calc PR A 2 H37F H 0.1226 0.2594 0.4873 0.134 Uiso 0.446(3) 1 calc PR A 2 C38' C 0.3171(4) 0.1626(3) 0.5507(3) 0.122(7) Uani 0.446(3) 1 d PG A 2 H38D H 0.3082 0.1680 0.5137 0.183 Uiso 0.446(3) 1 calc PR A 2 H38E H 0.2938 0.1246 0.5600 0.183 Uiso 0.446(3) 1 calc PR A 2 H38F H 0.3848 0.1657 0.5609 0.183 Uiso 0.446(3) 1 calc PR A 2 C39' C 0.3069(5) 0.1766(3) 0.6723(3) 0.104(5) Uani 0.446(3) 1 d PG A 2 H39D H 0.2921 0.1902 0.7064 0.156 Uiso 0.446(3) 1 calc PR A 2 H39E H 0.3757 0.1781 0.6687 0.156 Uiso 0.446(3) 1 calc PR A 2 H39F H 0.2848 0.1370 0.6678 0.156 Uiso 0.446(3) 1 calc PR A 2 C40' C 0.1740(5) 0.2849(4) 0.6937(2) 0.095(5) Uani 0.446(3) 1 d PG A 2 H40D H 0.2052 0.2610 0.7204 0.143 Uiso 0.446(3) 1 calc PR A 2 H40E H 0.1050 0.2834 0.6968 0.143 Uiso 0.446(3) 1 calc PR A 2 H40F H 0.1960 0.3246 0.6977 0.143 Uiso 0.446(3) 1 calc PR A 2 B1 B 0.7182(4) 0.1864(3) 0.3511(2) 0.0350(14) Uani 1 1 d D . . F1 F 0.5816(3) 0.14014(17) 0.57119(15) 0.0725(12) Uani 1 1 d . B . F2 F 0.5275(3) 0.2040(2) 0.51897(15) 0.0784(13) Uani 1 1 d . B . F3 F 0.6622(3) 0.21501(18) 0.55737(16) 0.0721(12) Uani 1 1 d . B . F4 F 0.7586(3) -0.01757(16) 0.50690(15) 0.0697(11) Uani 1 1 d . B . F5 F 0.7616(3) -0.02461(14) 0.42601(15) 0.0777(13) Uani 1 1 d . B . F6 F 0.8777(3) 0.01317(14) 0.46814(17) 0.0657(11) Uani 1 1 d . B . C41 C 0.7023(4) 0.1506(2) 0.4038(2) 0.0336(12) Uani 1 1 d . B . C42 C 0.6572(4) 0.1746(2) 0.4452(2) 0.0343(12) Uani 1 1 d . . . H42 H 0.6290 0.2114 0.4413 0.041 Uiso 1 1 calc R B . C43 C 0.6523(4) 0.1462(2) 0.4919(2) 0.0376(13) Uani 1 1 d . B . C44 C 0.6915(4) 0.0924(2) 0.4992(2) 0.0370(12) Uani 1 1 d . . . H44 H 0.6871 0.0728 0.5308 0.044 Uiso 1 1 calc R B . C45 C 0.7375(4) 0.0679(2) 0.4591(2) 0.0326(12) Uani 1 1 d . B . C46 C 0.7440(4) 0.0962(2) 0.4130(2) 0.0344(12) Uani 1 1 d . . . H46 H 0.7775 0.0785 0.3867 0.041 Uiso 1 1 calc R B . C48 C 0.7827(4) 0.0102(2) 0.4651(2) 0.0429(14) Uani 1 1 d . . . C47 C 0.6056(4) 0.1755(3) 0.5346(2) 0.0468(15) Uani 1 1 d . . . F7 F 0.6425(3) -0.02695(15) 0.28684(15) 0.0660(11) Uani 1 1 d . B . F8 F 0.6542(4) -0.02663(16) 0.20622(16) 0.0820(13) Uani 1 1 d . B . F9 F 0.5342(3) 0.01215(15) 0.23881(19) 0.0782(13) Uani 1 1 d . B . F10 F 0.8239(4) 0.1272(2) 0.12902(17) 0.0931(15) Uani 1 1 d . B . F11 F 0.7638(3) 0.2083(2) 0.14915(17) 0.0853(15) Uani 1 1 d . B . F12 F 0.8987(3) 0.1829(2) 0.17954(17) 0.0936(16) Uani 1 1 d . B . C51 C 0.7210(4) 0.1464(2) 0.3002(2) 0.0360(12) Uani 1 1 d . B . C52 C 0.6764(4) 0.0930(2) 0.2942(2) 0.0364(13) Uani 1 1 d . . . H52 H 0.6433 0.0777 0.3218 0.044 Uiso 1 1 calc R B . C53 C 0.6790(4) 0.0617(2) 0.2491(2) 0.0424(14) Uani 1 1 d . B . C54 C 0.7243(4) 0.0828(3) 0.2073(2) 0.0480(15) Uani 1 1 d . . . H54 H 0.7264 0.0612 0.1766 0.058 Uiso 1 1 calc R B . C55 C 0.7663(4) 0.1361(3) 0.2116(2) 0.0460(15) Uani 1 1 d . B . C56 C 0.7651(4) 0.1669(2) 0.2567(2) 0.0414(14) Uani 1 1 d . . . H56 H 0.7952 0.2034 0.2584 0.050 Uiso 1 1 calc R B . C57 C 0.6279(5) 0.0054(3) 0.2453(3) 0.0545(17) Uani 1 1 d . . . C58 C 0.8126(5) 0.1628(3) 0.1674(3) 0.0600(18) Uani 1 1 d . . . F13 F 0.2991(2) 0.27750(18) 0.32904(16) 0.0700(11) Uani 1 1 d . B . F14 F 0.3528(2) 0.22397(17) 0.39007(13) 0.0582(10) Uani 1 1 d . B . F16 F 0.3372(3) 0.19022(18) 0.31446(15) 0.0683(11) Uani 1 1 d . B . F17 F 0.5265(4) 0.39609(16) 0.24415(17) 0.0865(14) Uani 1 1 d . B . F18 F 0.6747(4) 0.38188(18) 0.2576(2) 0.1010(17) Uani 1 1 d . B . F19 F 0.5951(3) 0.42109(15) 0.31510(16) 0.0775(12) Uani 1 1 d . B . C61 C 0.6325(4) 0.2320(2) 0.33843(19) 0.0327(12) Uani 1 1 d . B . C62 C 0.5375(4) 0.2177(2) 0.3450(2) 0.0353(12) Uani 1 1 d . . . H62 H 0.5234 0.1813 0.3591 0.042 Uiso 1 1 calc R B . C63 C 0.4624(4) 0.2550(3) 0.3314(2) 0.0400(13) Uani 1 1 d . B . C64 C 0.4797(4) 0.3077(3) 0.3101(2) 0.0443(14) Uani 1 1 d . . . H64 H 0.4291 0.3333 0.3011 0.053 Uiso 1 1 calc R B . C65 C 0.5725(5) 0.3222(2) 0.3019(2) 0.0437(14) Uani 1 1 d . B . C66 C 0.6472(4) 0.2850(2) 0.3155(2) 0.0380(13) Uani 1 1 d . . . H66 H 0.7102 0.2962 0.3089 0.046 Uiso 1 1 calc R B . C67 C 0.3636(4) 0.2371(3) 0.3411(2) 0.0478(15) Uani 1 1 d . . . C68 C 0.5932(5) 0.3797(3) 0.2800(3) 0.0565(17) Uani 1 1 d . . . F20 F 1.0718(4) 0.1258(4) 0.3408(4) 0.122(3) Uani 0.745(5) 1 d PD B 1 F21 F 1.1065(5) 0.1985(4) 0.2949(3) 0.104(3) Uani 0.745(5) 1 d PD B 1 F22 F 1.1576(4) 0.1923(5) 0.3725(3) 0.127(4) Uani 0.745(5) 1 d PD B 1 F23 F 0.8577(8) 0.3667(4) 0.4427(6) 0.164(6) Uani 0.745(5) 1 d PD B 1 F24 F 1.0041(7) 0.3616(4) 0.4436(4) 0.148(4) Uani 0.745(5) 1 d PD B 1 F25 F 0.9297(13) 0.3902(3) 0.3780(4) 0.234(8) Uani 0.745(5) 1 d PD B 1 C71 C 0.8229(5) 0.2154(4) 0.3594(4) 0.034(2) Uani 0.745(5) 1 d PD B 1 C72 C 0.9067(5) 0.1876(4) 0.3469(4) 0.041(2) Uani 0.745(5) 1 d PD B 1 H72 H 0.9029 0.1510 0.3309 0.049 Uiso 0.745(5) 1 calc PR B 1 C76 C 0.8338(7) 0.2685(4) 0.3836(3) 0.046(2) Uani 0.745(5) 1 d PD B 1 H76 H 0.7791 0.2881 0.3943 0.055 Uiso 0.745(5) 1 calc PR B 1 C74 C 1.0017(8) 0.2663(5) 0.3797(4) 0.063(4) Uani 0.745(5) 1 d PD B 1 H74 H 1.0619 0.2841 0.3859 0.075 Uiso 0.745(5) 1 calc PR B 1 C73 C 0.9955(6) 0.2123(5) 0.3574(4) 0.060(3) Uani 0.745(5) 1 d PD B 1 C75 C 0.9222(9) 0.2932(5) 0.3925(4) 0.071(4) Uani 0.745(5) 1 d PD B 1 C77 C 1.0828(9) 0.1860(8) 0.3401(6) 0.096(6) Uani 0.745(5) 1 d PD B 1 C78 C 0.9337(14) 0.3503(5) 0.4145(5) 0.106(6) Uani 0.745(5) 1 d PD B 1 F20' F 1.0831(19) 0.1670(11) 0.3543(14) 0.122(3) Uani 0.255(5) 1 d PD B 2 F21' F 1.0942(16) 0.2378(12) 0.3108(8) 0.104(3) Uani 0.255(5) 1 d PD B 2 F22' F 1.1434(13) 0.2414(14) 0.3904(9) 0.127(4) Uani 0.255(5) 1 d PD B 2 F23' F 0.8131(19) 0.3613(11) 0.4815(12) 0.164(6) Uani 0.255(5) 1 d PD B 2 F24' F 0.947(2) 0.3911(11) 0.4613(11) 0.148(4) Uani 0.255(5) 1 d PD B 2 F25' F 0.828(3) 0.4051(9) 0.4138(11) 0.234(8) Uani 0.255(5) 1 d PD B 2 C71' C 0.8093(14) 0.2272(13) 0.3727(15) 0.034(2) Uani 0.255(5) 1 d PD B 2 C72' C 0.9015(14) 0.2132(10) 0.3580(11) 0.041(2) Uani 0.255(5) 1 d PD B 2 H72' H 0.9096 0.1806 0.3368 0.049 Uiso 0.255(5) 1 calc PR B 2 C73' C 0.9809(13) 0.2454(13) 0.3734(12) 0.060(3) Uani 0.255(5) 1 d PD B 2 C74' C 0.9706(17) 0.2968(12) 0.4004(12) 0.063(4) Uani 0.255(5) 1 d PD B 2 H74' H 1.0234 0.3216 0.4071 0.075 Uiso 0.255(5) 1 calc PR B 2 C75' C 0.8842(18) 0.3104(9) 0.4167(10) 0.071(4) Uani 0.255(5) 1 d PD B 2 C76' C 0.8056(17) 0.2783(10) 0.4011(11) 0.046(2) Uani 0.255(5) 1 d PD B 2 H76' H 0.7450 0.2916 0.4102 0.055 Uiso 0.255(5) 1 calc PR B 2 C77' C 1.0745(15) 0.2282(13) 0.3568(9) 0.096(6) Uani 0.255(5) 1 d PD B 2 C78' C 0.876(2) 0.3658(10) 0.4421(12) 0.106(6) Uani 0.255(5) 1 d PD B 2 F81 F 0.4341(17) 0.0399(10) 0.5865(13) 0.59(5) Uiso 0.409(13) 1 d PG C 1 C81 C 0.5076(11) 0.0036(6) 0.5991(8) 0.113(9) Uiso 0.409(13) 1 d PG C 1 C82 C 0.5199(11) -0.0435(7) 0.5690(6) 0.134(11) Uiso 0.409(13) 1 d PG C 1 H82 H 0.4778 -0.0511 0.5403 0.161 Uiso 0.409(13) 1 calc PR C 1 C83 C 0.5956(10) -0.0798(5) 0.5815(5) 0.048(4) Uiso 0.409(13) 1 d PG C 1 H83 H 0.6061 -0.1127 0.5612 0.058 Uiso 0.409(13) 1 calc PR C 1 C84 C 0.6553(11) -0.0681(7) 0.6234(7) 0.153(12) Uiso 0.409(13) 1 d PG C 1 H84 H 0.7068 -0.0932 0.6321 0.184 Uiso 0.409(13) 1 calc PR C 1 C85 C 0.6407(14) -0.0201(8) 0.6531(6) 0.162(14) Uiso 0.409(13) 1 d PG C 1 H85 H 0.6824 -0.0123 0.6819 0.195 Uiso 0.409(13) 1 calc PR C 1 C86 C 0.5654(14) 0.0167(6) 0.6409(6) 0.085(7) Uiso 0.409(13) 1 d PG C 1 H86 H 0.5544 0.0497 0.6610 0.102 Uiso 0.409(13) 1 calc PR C 1 F81' F 0.5603(7) -0.0800(4) 0.5164(3) 0.135(5) Uiso 0.591(13) 1 d PG C 2 C81' C 0.5731(4) -0.0563(3) 0.5640(2) 0.068(4) Uiso 0.591(13) 1 d PG C 2 C82' C 0.5144(6) -0.0125(4) 0.5769(3) 0.100(5) Uiso 0.591(13) 1 d PG C 2 H82' H 0.4666 0.0016 0.5533 0.120 Uiso 0.591(13) 1 calc PR C 2 C83' C 0.5267(8) 0.0109(4) 0.6256(3) 0.079(4) Uiso 0.591(13) 1 d PG C 2 H83' H 0.4867 0.0412 0.6357 0.095 Uiso 0.591(13) 1 calc PR C 2 C84' C 0.5968(7) -0.0099(4) 0.6592(3) 0.075(4) Uiso 0.591(13) 1 d PG C 2 H84' H 0.6053 0.0063 0.6924 0.090 Uiso 0.591(13) 1 calc PR C 2 C85' C 0.6549(7) -0.0542(4) 0.6448(3) 0.089(5) Uiso 0.591(13) 1 d PG C 2 H85' H 0.7030 -0.0684 0.6682 0.107 Uiso 0.591(13) 1 calc PR C 2 C86' C 0.6433(6) -0.0781(3) 0.5962(3) 0.071(4) Uiso 0.591(13) 1 d PG C 2 H86' H 0.6828 -0.1085 0.5858 0.085 Uiso 0.591(13) 1 calc PR C 2 F91 F 1.0110(18) 0.6027(11) 0.2628(10) 0.34(2) Uiso 0.367(16) 1 d PG D 1 C91 C 0.9645(11) 0.5528(7) 0.2907(7) 0.104(11) Uiso 0.367(16) 1 d PG D 1 C92 C 0.9691(13) 0.5395(9) 0.3417(7) 0.102(9) Uiso 0.367(16) 1 d PG D 1 H92 H 1.0175 0.5551 0.3642 0.122 Uiso 0.367(16) 1 calc PR D 1 C93 C 0.9012(16) 0.5025(10) 0.3597(7) 0.180(19) Uiso 0.367(16) 1 d PG D 1 H93 H 0.9024 0.4927 0.3949 0.215 Uiso 0.367(16) 1 calc PR D 1 C94 C 0.8321(13) 0.4802(8) 0.3264(8) 0.122(11) Uiso 0.367(16) 1 d PG D 1 H94 H 0.7858 0.4547 0.3388 0.147 Uiso 0.367(16) 1 calc PR D 1 C95 C 0.8295(10) 0.4945(7) 0.2751(8) 0.059(6) Uiso 0.367(16) 1 d PG D 1 H95 H 0.7814 0.4790 0.2524 0.071 Uiso 0.367(16) 1 calc PR D 1 C96 C 0.8970(12) 0.5315(8) 0.2566(6) 0.087(8) Uiso 0.367(16) 1 d PG D 1 H96 H 0.8962 0.5417 0.2214 0.104 Uiso 0.367(16) 1 calc PR D 1 F91' F 0.7469(18) 0.4963(14) 0.2235(12) 0.31(3) Uiso 0.283(16) 1 d PG E 2 C91' C 0.8260(14) 0.5138(9) 0.2514(9) 0.087(10) Uiso 0.283(16) 1 d PG E 2 C92' C 0.8746(19) 0.5604(11) 0.2347(9) 0.122(14) Uiso 0.283(16) 1 d PG E 2 H92' H 0.8543 0.5798 0.2042 0.147 Uiso 0.283(16) 1 calc PR E 2 C93' C 0.9543(19) 0.5785(11) 0.2636(12) 0.128(15) Uiso 0.283(16) 1 d PG E 2 H93' H 0.9892 0.6109 0.2531 0.153 Uiso 0.283(16) 1 calc PR E 2 C94' C 0.9827(17) 0.5496(12) 0.3076(12) 0.106(14) Uiso 0.283(16) 1 d PG E 2 H94' H 1.0375 0.5620 0.3272 0.127 Uiso 0.283(16) 1 calc PR E 2 C95' C 0.9320(18) 0.5026(11) 0.3234(10) 0.146(19) Uiso 0.283(16) 1 d PG E 2 H95' H 0.9520 0.4829 0.3538 0.175 Uiso 0.283(16) 1 calc PR E 2 C96' C 0.8520(16) 0.4840(9) 0.2949(10) 0.077(10) Uiso 0.283(16) 1 d PG E 2 H96' H 0.8165 0.4517 0.3052 0.093 Uiso 0.283(16) 1 calc PR E 2 F1'' F 1.045(2) 0.5270(14) 0.4421(13) 0.275(18) Uiso 0.350(13) 1 d PG F 3 C1'' C 1.0003(19) 0.5243(10) 0.3948(12) 0.26(3) Uiso 0.350(13) 1 d PG F 3 C2'' C 1.055(2) 0.524(2) 0.3529(14) 0.48(7) Uiso 0.350(13) 1 d PG F 3 H2'' H 1.1219 0.5258 0.3567 0.578 Uiso 0.350(13) 1 calc PR F 3 C3'' C 1.009(3) 0.520(3) 0.3048(13) 0.63(12) Uiso 0.350(13) 1 d PG F 3 H3'' H 1.0445 0.5195 0.2751 0.759 Uiso 0.350(13) 1 calc PR F 3 C4'' C 0.911(3) 0.5176(15) 0.3003(13) 0.159(17) Uiso 0.350(13) 1 d PG F 3 H4'' H 0.8798 0.5154 0.2674 0.191 Uiso 0.350(13) 1 calc PR F 3 C5'' C 0.858(2) 0.5183(18) 0.3434(16) 0.28(4) Uiso 0.350(13) 1 d PG F 3 H5'' H 0.7910 0.5164 0.3400 0.338 Uiso 0.350(13) 1 calc PR F 3 C6'' C 0.9034(19) 0.5217(17) 0.3918(14) 0.22(2) Uiso 0.350(13) 1 d PG F 3 H6'' H 0.8680 0.5223 0.4217 0.268 Uiso 0.350(13) 1 calc PR F 3 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 0.0870(6) 0.0389(4) 0.0377(4) 0.0076(3) 0.0080(4) -0.0255(4) Zn2 0.0462(4) 0.0304(3) 0.0350(4) 0.0051(3) 0.0058(3) -0.0100(3) Zn3 0.0483(4) 0.0462(4) 0.0411(4) -0.0037(3) 0.0107(3) -0.0166(3) Zn4 0.0511(4) 0.0555(4) 0.0441(4) 0.0012(3) 0.0112(3) -0.0187(3) C1 0.100(9) 0.052(7) 0.040(7) 0.008(5) 0.019(6) -0.017(6) C2 0.187(18) 0.033(6) 0.068(9) 0.021(6) 0.059(10) 0.014(8) C3 0.210(18) 0.040(6) 0.028(6) -0.009(5) 0.034(8) -0.064(8) C4 0.120(12) 0.097(10) 0.030(6) 0.010(6) 0.011(6) -0.075(10) C5 0.105(9) 0.052(7) 0.032(6) 0.008(5) 0.013(6) -0.017(6) C6 0.138(11) 0.075(8) 0.055(7) 0.028(6) -0.017(7) -0.042(8) C7 0.23(2) 0.094(11) 0.158(16) 0.068(11) 0.124(16) 0.049(12) C8 0.42(3) 0.057(8) 0.055(8) -0.023(6) 0.066(13) -0.096(14) C9 0.190(17) 0.170(16) 0.072(9) 0.031(9) -0.020(10) -0.127(14) C10 0.134(11) 0.079(8) 0.069(8) 0.014(6) 0.044(8) 0.006(8) C1' 0.100(9) 0.052(7) 0.040(7) 0.008(5) 0.019(6) -0.017(6) C2' 0.187(18) 0.033(6) 0.068(9) 0.021(6) 0.059(10) 0.014(8) C3' 0.210(18) 0.040(6) 0.028(6) -0.009(5) 0.034(8) -0.064(8) C4' 0.120(12) 0.097(10) 0.030(6) 0.010(6) 0.011(6) -0.075(10) C5' 0.105(9) 0.052(7) 0.032(6) 0.008(5) 0.013(6) -0.017(6) C6' 0.138(11) 0.075(8) 0.055(7) 0.028(6) -0.017(7) -0.042(8) C7' 0.23(2) 0.094(11) 0.158(16) 0.068(11) 0.124(16) 0.049(12) C8' 0.42(3) 0.057(8) 0.055(8) -0.023(6) 0.066(13) -0.096(14) C9' 0.190(17) 0.170(16) 0.072(9) 0.031(9) -0.020(10) -0.127(14) C10' 0.134(11) 0.079(8) 0.069(8) 0.014(6) 0.044(8) 0.006(8) C11 0.042(4) 0.069(4) 0.048(4) 0.018(3) 0.008(3) -0.004(3) C12 0.046(3) 0.047(3) 0.036(3) -0.003(3) 0.012(3) -0.004(3) C13 0.037(3) 0.042(3) 0.039(3) -0.003(3) 0.012(3) -0.004(2) C14 0.055(4) 0.038(3) 0.059(4) -0.002(3) 0.031(3) -0.010(3) C15 0.049(4) 0.050(4) 0.071(5) 0.012(3) 0.032(4) 0.008(3) C16 0.065(5) 0.139(8) 0.059(5) 0.034(5) -0.006(4) -0.010(5) C17 0.084(5) 0.070(5) 0.057(4) -0.021(4) 0.009(4) 0.007(4) C18 0.048(4) 0.076(5) 0.056(4) 0.003(4) 0.004(3) -0.008(3) C19 0.101(6) 0.060(5) 0.090(6) -0.031(4) 0.038(5) -0.030(4) C20 0.085(6) 0.090(6) 0.132(8) 0.027(6) 0.047(6) 0.041(5) O1 0.066(3) 0.067(3) 0.046(3) 0.007(2) 0.001(2) -0.019(2) C21 0.051(5) 0.143(9) 0.085(6) 0.039(6) 0.005(4) -0.012(5) C22 0.085(7) 0.168(11) 0.081(7) -0.043(7) 0.020(5) 0.023(7) C23 0.125(8) 0.066(5) 0.067(5) 0.010(4) -0.032(5) -0.048(5) C24 0.119(8) 0.043(4) 0.105(7) -0.021(4) -0.022(6) 0.002(5) O2 0.046(2) 0.039(2) 0.037(2) 0.0006(17) 0.0016(18) -0.0075(18) C25 0.073(5) 0.039(3) 0.056(4) -0.007(3) 0.001(3) -0.018(3) C26 0.081(5) 0.041(4) 0.065(5) -0.011(3) 0.005(4) -0.002(3) C27 0.043(4) 0.064(4) 0.047(4) 0.005(3) 0.002(3) -0.007(3) C28 0.050(4) 0.063(4) 0.052(4) -0.005(3) 0.008(3) 0.008(3) C31 0.024(3) 0.027(3) 0.028(3) 0.010(2) 0.005(2) -0.006(2) C32 0.039(5) 0.041(5) 0.017(4) -0.006(4) -0.004(3) -0.023(4) C33 0.041(3) 0.026(3) 0.042(3) 0.006(3) 0.015(3) -0.001(2) C34 0.037(4) 0.049(4) 0.047(4) 0.010(4) 0.014(3) 0.007(3) C35 0.039(4) 0.036(4) 0.026(3) 0.004(3) -0.005(3) -0.003(3) C36 0.063(7) 0.039(5) 0.135(11) 0.004(6) -0.017(7) -0.009(5) C37 0.094(9) 0.137(11) 0.038(5) 0.024(6) 0.002(5) -0.067(9) C38 0.047(7) 0.100(10) 0.221(19) -0.099(12) 0.031(9) -0.004(6) C39 0.081(8) 0.092(9) 0.135(12) 0.079(9) -0.040(8) -0.037(7) C40 0.056(7) 0.185(15) 0.046(6) -0.051(8) 0.021(5) -0.055(8) C31' 0.024(3) 0.027(3) 0.028(3) 0.010(2) 0.005(2) -0.006(2) C32' 0.039(5) 0.041(5) 0.017(4) -0.006(4) -0.004(3) -0.023(4) C33' 0.041(3) 0.026(3) 0.042(3) 0.006(3) 0.015(3) -0.001(2) C34' 0.037(4) 0.049(4) 0.047(4) 0.010(4) 0.014(3) 0.007(3) C35' 0.039(4) 0.036(4) 0.026(3) 0.004(3) -0.005(3) -0.003(3) C36' 0.063(7) 0.039(5) 0.135(11) 0.004(6) -0.017(7) -0.009(5) C37' 0.094(9) 0.137(11) 0.038(5) 0.024(6) 0.002(5) -0.067(9) C38' 0.047(7) 0.100(10) 0.221(19) -0.099(12) 0.031(9) -0.004(6) C39' 0.081(8) 0.092(9) 0.135(12) 0.079(9) -0.040(8) -0.037(7) C40' 0.056(7) 0.185(15) 0.046(6) -0.051(8) 0.021(5) -0.055(8) B1 0.031(3) 0.029(3) 0.045(4) 0.007(3) 0.007(3) -0.001(3) F1 0.099(3) 0.064(2) 0.059(2) 0.002(2) 0.043(2) 0.004(2) F2 0.060(2) 0.116(4) 0.060(3) -0.003(2) 0.015(2) 0.042(2) F3 0.067(3) 0.076(3) 0.076(3) -0.033(2) 0.024(2) -0.011(2) F4 0.092(3) 0.051(2) 0.068(3) 0.0313(19) 0.030(2) 0.015(2) F5 0.134(4) 0.0293(18) 0.067(3) -0.0049(18) -0.022(3) 0.008(2) F6 0.054(2) 0.0386(19) 0.106(3) 0.012(2) 0.018(2) 0.0102(17) C41 0.029(3) 0.030(3) 0.041(3) 0.003(2) 0.005(2) -0.003(2) C42 0.029(3) 0.029(3) 0.045(3) 0.001(2) 0.004(2) 0.001(2) C43 0.029(3) 0.041(3) 0.042(3) 0.000(3) 0.003(2) -0.002(2) C44 0.036(3) 0.039(3) 0.036(3) 0.004(2) 0.007(2) -0.005(2) C45 0.033(3) 0.025(3) 0.040(3) 0.004(2) 0.006(2) -0.005(2) C46 0.034(3) 0.028(3) 0.042(3) 0.000(2) 0.009(2) -0.002(2) C48 0.050(4) 0.033(3) 0.047(4) 0.008(3) 0.006(3) -0.002(3) C47 0.044(4) 0.048(3) 0.049(4) -0.001(3) 0.010(3) 0.003(3) F7 0.088(3) 0.0386(19) 0.070(3) 0.0139(18) -0.015(2) -0.0089(19) F8 0.128(4) 0.046(2) 0.073(3) -0.015(2) 0.014(3) -0.002(2) F9 0.061(3) 0.040(2) 0.130(4) 0.011(2) -0.024(3) -0.0041(18) F10 0.132(4) 0.092(3) 0.060(3) 0.003(2) 0.053(3) 0.009(3) F11 0.084(3) 0.091(3) 0.085(3) 0.049(3) 0.042(3) 0.032(2) F12 0.062(3) 0.147(5) 0.076(3) 0.029(3) 0.037(2) -0.008(3) C51 0.030(3) 0.033(3) 0.047(3) 0.012(2) 0.012(2) 0.008(2) C52 0.036(3) 0.032(3) 0.041(3) 0.010(2) 0.009(2) 0.008(2) C53 0.038(3) 0.037(3) 0.052(4) 0.005(3) 0.003(3) 0.010(2) C54 0.054(4) 0.046(3) 0.045(4) -0.005(3) 0.012(3) 0.016(3) C55 0.044(3) 0.051(4) 0.045(4) 0.006(3) 0.018(3) 0.015(3) C56 0.033(3) 0.035(3) 0.058(4) 0.011(3) 0.014(3) 0.008(2) C57 0.069(5) 0.035(3) 0.059(4) -0.001(3) -0.008(3) 0.004(3) C58 0.056(4) 0.075(5) 0.052(4) 0.011(4) 0.025(3) 0.011(4) F13 0.040(2) 0.091(3) 0.079(3) 0.003(2) -0.0026(19) 0.021(2) F14 0.0382(19) 0.092(3) 0.045(2) -0.0058(19) 0.0051(16) -0.0029(18) F16 0.050(2) 0.086(3) 0.069(3) -0.024(2) 0.0036(19) -0.014(2) F17 0.138(4) 0.041(2) 0.079(3) 0.013(2) -0.023(3) 0.015(2) F18 0.110(4) 0.057(3) 0.142(4) 0.051(3) 0.058(3) 0.022(3) F19 0.118(4) 0.038(2) 0.075(3) -0.0046(19) -0.007(3) -0.004(2) C61 0.037(3) 0.029(3) 0.032(3) -0.001(2) 0.003(2) 0.004(2) C62 0.035(3) 0.034(3) 0.037(3) -0.006(2) 0.002(2) -0.001(2) C63 0.035(3) 0.051(3) 0.033(3) -0.010(3) 0.003(2) 0.008(3) C64 0.050(4) 0.047(3) 0.036(3) -0.004(3) 0.002(3) 0.022(3) C65 0.063(4) 0.030(3) 0.038(3) -0.002(2) 0.004(3) 0.013(3) C66 0.044(3) 0.033(3) 0.037(3) -0.001(2) 0.008(3) 0.002(2) C67 0.036(3) 0.063(4) 0.045(4) -0.011(3) -0.001(3) 0.004(3) C68 0.070(5) 0.037(3) 0.063(4) 0.005(3) 0.006(4) 0.012(3) F20 0.047(3) 0.094(6) 0.227(9) 0.033(7) 0.028(4) 0.018(4) F21 0.069(4) 0.170(9) 0.075(5) 0.040(5) 0.003(3) 0.004(5) F22 0.033(3) 0.240(12) 0.107(6) 0.064(7) -0.010(3) -0.010(5) F23 0.131(9) 0.087(5) 0.269(17) -0.095(10) -0.032(8) -0.009(6) F24 0.174(10) 0.101(7) 0.159(8) -0.036(5) -0.072(7) -0.054(6) F25 0.53(3) 0.059(5) 0.100(7) 0.024(5) -0.083(10) -0.088(9) C71 0.035(4) 0.042(5) 0.026(7) 0.010(3) 0.004(3) -0.007(4) C72 0.040(4) 0.040(6) 0.043(5) 0.017(5) -0.005(3) -0.005(4) C76 0.064(6) 0.043(5) 0.031(6) 0.014(4) -0.005(4) -0.011(4) C74 0.068(7) 0.052(7) 0.065(7) 0.035(5) -0.035(6) -0.041(6) C73 0.037(5) 0.079(8) 0.062(7) 0.045(6) -0.006(4) -0.012(5) C75 0.112(10) 0.061(7) 0.036(6) 0.022(5) -0.038(6) -0.051(7) C77 0.049(6) 0.123(14) 0.114(11) 0.059(10) -0.008(6) -0.024(9) C78 0.184(17) 0.066(8) 0.061(8) 0.012(6) -0.046(9) -0.058(10) F20' 0.047(3) 0.094(6) 0.227(9) 0.033(7) 0.028(4) 0.018(4) F21' 0.069(4) 0.170(9) 0.075(5) 0.040(5) 0.003(3) 0.004(5) F22' 0.033(3) 0.240(12) 0.107(6) 0.064(7) -0.010(3) -0.010(5) F23' 0.131(9) 0.087(5) 0.269(17) -0.095(10) -0.032(8) -0.009(6) F24' 0.174(10) 0.101(7) 0.159(8) -0.036(5) -0.072(7) -0.054(6) F25' 0.53(3) 0.059(5) 0.100(7) 0.024(5) -0.083(10) -0.088(9) C71' 0.035(4) 0.042(5) 0.026(7) 0.010(3) 0.004(3) -0.007(4) C72' 0.040(4) 0.040(6) 0.043(5) 0.017(5) -0.005(3) -0.005(4) C73' 0.037(5) 0.079(8) 0.062(7) 0.045(6) -0.006(4) -0.012(5) C74' 0.068(7) 0.052(7) 0.065(7) 0.035(5) -0.035(6) -0.041(6) C75' 0.112(10) 0.061(7) 0.036(6) 0.022(5) -0.038(6) -0.051(7) C76' 0.064(6) 0.043(5) 0.031(6) 0.014(4) -0.005(4) -0.011(4) C77' 0.049(6) 0.123(14) 0.114(11) 0.059(10) -0.008(6) -0.024(9) C78' 0.184(17) 0.066(8) 0.061(8) 0.012(6) -0.046(9) -0.058(10) _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 C3' 2.192(3) . ? Zn1 C3 2.241(4) . ? Zn1 C2' 2.245(4) . ? Zn1 C4' 2.250(4) . ? Zn1 C4 2.259(4) . ? Zn1 C2 2.261(4) . ? Zn1 C5 2.290(4) . ? Zn1 C1 2.291(4) . ? Zn1 Zn2 2.3097(9) . ? Zn1 C1' 2.333(4) . ? Zn1 C5' 2.337(4) . ? Zn2 O2 2.204(4) . ? Zn2 C32 2.256(3) . ? Zn2 C34' 2.377(3) . ? Zn2 C33 2.402(3) . ? Zn2 C31 2.441(3) . ? Zn2 C35' 2.451(3) . ? Zn3 O1 2.234(4) . ? Zn3 C32' 2.265(3) . ? Zn3 Zn4 2.3065(9) . ? Zn3 C34 2.316(3) . ? Zn3 C31' 2.383(4) . ? Zn3 C35 2.421(3) . ? Zn3 C33' 2.439(3) . ? Zn3 C33 2.572(3) . ? Zn4 C11 2.221(6) . ? Zn4 C15 2.233(6) . ? Zn4 C12 2.254(5) . ? Zn4 C14 2.260(6) . ? Zn4 C13 2.273(5) . ? C1 C2 1.415(2) . ? C1 C5 1.415(2) . ? C1 C6 1.505(3) . ? C2 C3 1.416(2) . ? C2 C7 1.505(3) . ? C3 C4 1.415(2) . ? C3 C8 1.505(3) . ? C4 C5 1.416(2) . ? C4 C9 1.504(3) . ? C5 C10 1.504(3) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C1' C5' 1.400(2) . ? C1' C2' 1.401(2) . ? C1' C6' 1.489(3) . ? C2' C3' 1.400(2) . ? C2' C7' 1.489(3) . ? C3' C4' 1.400(2) . ? C3' C8' 1.489(3) . ? C4' C5' 1.401(2) . ? C4' C9' 1.489(3) . ? C5' C10' 1.488(3) . ? C6' H6'1 0.9800 . ? C6' H6'2 0.9800 . ? C6' H6'3 0.9800 . ? C7' H7'1 0.9800 . ? C7' H7'2 0.9800 . ? C7' H7'3 0.9800 . ? C8' H8'1 0.9800 . ? C8' H8'2 0.9800 . ? C8' H8'3 0.9800 . ? C9' H9'1 0.9800 . ? C9' H9'2 0.9800 . ? C9' H9'3 0.9800 . ? C10' H10D 0.9800 . ? C10' H10E 0.9800 . ? C10' H10F 0.9800 . ? C11 C12 1.420(8) . ? C11 C15 1.429(9) . ? C11 C16 1.505(10) . ? C12 C13 1.411(8) . ? C12 C17 1.493(8) . ? C13 C14 1.419(8) . ? C13 C18 1.494(8) . ? C14 C15 1.397(9) . ? C14 C19 1.512(9) . ? C15 C20 1.519(9) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? O1 C21 1.437(9) . ? O1 C23 1.450(9) . ? C21 C22 1.437(13) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.433(12) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? O2 C27 1.446(7) . ? O2 C25 1.452(7) . ? C25 C26 1.488(9) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.492(9) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C31 C32 1.4114(18) . ? C31 C35 1.4115(18) . ? C31 C36 1.500(2) . ? C32 C33 1.4115(18) . ? C32 C37 1.500(2) . ? C33 C34 1.4114(18) . ? C33 C38 1.500(2) . ? C34 C35 1.4114(18) . ? C34 C39 1.500(2) . ? C35 C40 1.500(2) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C31' C32' 1.4270(19) . ? C31' C35' 1.4272(19) . ? C31' C36' 1.517(2) . ? C32' C33' 1.4271(19) . ? C32' C37' 1.517(2) . ? C33' C34' 1.4271(19) . ? C33' C38' 1.517(2) . ? C34' C35' 1.4272(19) . ? C34' C39' 1.517(2) . ? C35' C40' 1.517(2) . ? C36' H36D 0.9800 . ? C36' H36E 0.9800 . ? C36' H36F 0.9800 . ? C37' H37D 0.9800 . ? C37' H37E 0.9800 . ? C37' H37F 0.9800 . ? C38' H38D 0.9800 . ? C38' H38E 0.9800 . ? C38' H38F 0.9800 . ? C39' H39D 0.9800 . ? C39' H39E 0.9800 . ? C39' H39F 0.9800 . ? C40' H40D 0.9800 . ? C40' H40E 0.9800 . ? C40' H40F 0.9800 . ? B1 C51 1.628(8) . ? B1 C71 1.628(9) . ? B1 C61 1.631(8) . ? B1 C41 1.636(8) . ? B1 C71' 1.674(16) . ? F1 C47 1.321(7) . ? F2 C47 1.332(7) . ? F3 C47 1.337(7) . ? F4 C48 1.331(6) . ? F5 C48 1.327(7) . ? F6 C48 1.338(7) . ? C41 C42 1.400(7) . ? C41 C46 1.414(7) . ? C42 C43 1.396(7) . ? C42 H42 0.9500 . ? C43 C44 1.381(7) . ? C43 C47 1.490(8) . ? C44 C45 1.387(7) . ? C44 H44 0.9500 . ? C45 C46 1.382(7) . ? C45 C48 1.493(7) . ? C46 H46 0.9500 . ? F7 C57 1.330(7) . ? F8 C57 1.333(7) . ? F9 C57 1.333(8) . ? F10 C58 1.320(8) . ? F11 C58 1.340(8) . ? F12 C58 1.324(8) . ? C51 C52 1.401(7) . ? C51 C56 1.410(7) . ? C52 C53 1.390(8) . ? C52 H52 0.9500 . ? C53 C54 1.385(8) . ? C53 C57 1.499(8) . ? C54 C55 1.378(9) . ? C54 H54 0.9500 . ? C55 C56 1.383(8) . ? C55 C58 1.494(8) . ? C56 H56 0.9500 . ? F13 C67 1.336(7) . ? F14 C67 1.335(7) . ? F16 C67 1.339(7) . ? F17 C68 1.350(8) . ? F18 C68 1.319(8) . ? F19 C68 1.331(7) . ? C61 C66 1.394(7) . ? C61 C62 1.399(7) . ? C62 C63 1.403(7) . ? C62 H62 0.9500 . ? C63 C64 1.377(8) . ? C63 C67 1.487(8) . ? C64 C65 1.378(9) . ? C64 H64 0.9500 . ? C65 C66 1.397(8) . ? C65 C68 1.492(8) . ? C66 H66 0.9500 . ? F20 C77 1.415(18) . ? F21 C77 1.280(13) . ? F22 C77 1.326(14) . ? F23 C78 1.39(2) . ? F24 C78 1.248(14) . ? F25 C78 1.333(13) . ? C71 C76 1.397(11) . ? C71 C72 1.400(10) . ? C72 C73 1.392(11) . ? C72 H72 0.9500 . ? C76 C75 1.382(12) . ? C76 H76 0.9500 . ? C74 C75 1.341(17) . ? C74 C73 1.389(16) . ? C74 H74 0.9500 . ? C73 C77 1.467(19) . ? C75 C78 1.456(16) . ? F20' C77' 1.43(3) . ? F21' C77' 1.27(2) . ? F22' C77' 1.31(2) . ? F23' C78' 1.40(3) . ? F24' C78' 1.25(2) . ? F25' C78' 1.33(2) . ? C71' C76' 1.406(18) . ? C71' C72' 1.413(18) . ? C72' C73' 1.392(19) . ? C72' H72' 0.9500 . ? C73' C74' 1.40(2) . ? C73' C77' 1.47(2) . ? C74' C75' 1.35(2) . ? C74' H74' 0.9500 . ? C75' C76' 1.381(18) . ? C75' C78' 1.46(2) . ? C76' H76' 0.9500 . ? F81 C81 1.3645 . ? C81 C86 1.3658 . ? C81 C82 1.3683 . ? C82 C83 1.3890 . ? C82 H82 0.9500 . ? C83 C84 1.3754 . ? C83 H83 0.9500 . ? C84 C85 1.3841 . ? C84 H84 0.9500 . ? C85 C86 1.3900 . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? F81' C81' 1.3645 . ? C81' C86' 1.3657 . ? C81' C82' 1.3683 . ? C82' C83' 1.3889 . ? C82' H82' 0.9500 . ? C83' C84' 1.3756 . ? C83' H83' 0.9500 . ? C84' C85' 1.3839 . ? C84' H84' 0.9500 . ? C85' C86' 1.3901 . ? C85' H85' 0.9500 . ? C86' H86' 0.9500 . ? F91 C91 1.5373 . ? C91 C96 1.3658 . ? C91 C92 1.3684 . ? C92 C93 1.3890 . ? C92 H92 0.9500 . ? C93 C94 1.3755 . ? C93 H93 0.9500 . ? C94 C95 1.3839 . ? C94 H94 0.9500 . ? C95 C96 1.3899 . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? F91' C91' 1.3644 . ? C91' C96' 1.3657 . ? C91' C92' 1.3684 . ? C92' C93' 1.3890 . ? C92' H92' 0.9500 . ? C93' C94' 1.3754 . ? C93' H93' 0.9500 . ? C94' C95' 1.3840 . ? C94' H94' 0.9500 . ? C95' C96' 1.3898 . ? C95' H95' 0.9500 . ? C96' H96' 0.9500 . ? F1'' C1'' 1.3644 . ? C1'' C6'' 1.3657 . ? C1'' C2'' 1.3684 . ? C2'' C3'' 1.3890 . ? C2'' H2'' 0.9500 . ? C3'' C4'' 1.3755 . ? C3'' H3'' 0.9500 . ? C4'' C5'' 1.3839 . ? C4'' H4'' 0.9500 . ? C5'' C6'' 1.3900 . ? C5'' H5'' 0.9500 . ? C6'' H6'' 0.9500 . ? 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 C3' Zn1 C3 59.65(11) . . ? C3' Zn1 C2' 36.76(7) . . ? C3 Zn1 C2' 44.79(9) . . ? C3' Zn1 C4' 36.72(7) . . ? C3 Zn1 C4' 49.08(10) . . ? C2' Zn1 C4' 60.53(11) . . ? C3' Zn1 C4 46.84(9) . . ? C3 Zn1 C4 36.66(7) . . ? C2' Zn1 C4 12.2 . . ? C4' Zn1 C4 63.97(11) . . ? C3' Zn1 C2 47.82(9) . . ? C3 Zn1 C2 36.65(7) . . ? C2' Zn1 C2 61.27(11) . . ? C4' Zn1 C2 16.1 . . ? C4 Zn1 C2 60.89(11) . . ? C3' Zn1 C5 17.3 . . ? C3 Zn1 C5 60.72(11) . . ? C2' Zn1 C5 24.34(5) . . ? C4' Zn1 C5 52.24(10) . . ? C4 Zn1 C5 36.26(8) . . ? C2 Zn1 C5 60.42(11) . . ? C3' Zn1 C1 18.7 . . ? C3 Zn1 C1 60.69(11) . . ? C2' Zn1 C1 52.55(10) . . ? C4' Zn1 C1 21.5 . . ? C4 Zn1 C1 60.45(11) . . ? C2 Zn1 C1 36.22(7) . . ? C5 Zn1 C1 36.00(7) . . ? C3' Zn1 Zn2 161.26(11) . . ? C3 Zn1 Zn2 139.09(11) . . ? C2' Zn1 Zn2 150.67(13) . . ? C4' Zn1 Zn2 148.50(14) . . ? C4 Zn1 Zn2 144.81(12) . . ? C2 Zn1 Zn2 143.97(13) . . ? C5 Zn1 Zn2 155.02(13) . . ? C1 Zn1 Zn2 154.31(12) . . ? C3' Zn1 C1' 59.99(11) . . ? C3 Zn1 C1' 14.4 . . ? C2' Zn1 C1' 35.56(7) . . ? C4' Zn1 C1' 59.22(11) . . ? C4 Zn1 C1' 25.11(5) . . ? C2 Zn1 C1' 49.12(9) . . ? C5 Zn1 C1' 56.12(11) . . ? C1 Zn1 C1' 66.13(12) . . ? Zn2 Zn1 C1' 137.73(11) . . ? C3' Zn1 C5' 59.96(11) . . ? C3 Zn1 C5' 20.6 . . ? C2' Zn1 C5' 59.25(11) . . ? C4' Zn1 C5' 35.51(7) . . ? C4 Zn1 C5' 54.19(10) . . ? C2 Zn1 C5' 19.9 . . ? C5 Zn1 C5' 67.66(12) . . ? C1 Zn1 C5' 53.36(10) . . ? Zn2 Zn1 C5' 136.78(11) . . ? C1' Zn1 C5' 34.90(7) . . ? O2 Zn2 C32 99.09(13) . . ? O2 Zn2 Zn1 110.18(10) . . ? C32 Zn2 Zn1 149.92(10) . . ? O2 Zn2 C34' 105.81(13) . . ? C32 Zn2 C34' 16.2 . . ? Zn1 Zn2 C34' 143.15(10) . . ? O2 Zn2 C33 118.09(15) . . ? C32 Zn2 C33 35.10(6) . . ? Zn1 Zn2 C33 119.12(13) . . ? C34' Zn2 C33 44.52(7) . . ? O2 Zn2 C31 115.34(14) . . ? C32 Zn2 C31 34.68(6) . . ? Zn1 Zn2 C31 128.29(12) . . ? C34' Zn2 C31 18.7 . . ? C33 Zn2 C31 56.25(9) . . ? O2 Zn2 C35' 106.50(14) . . ? C32 Zn2 C35' 21.5 . . ? Zn1 Zn2 C35' 134.32(13) . . ? C34' Zn2 C35' 34.35(6) . . ? C33 Zn2 C35' 15.2 . . ? C31 Zn2 C35' 49.96(8) . . ? O1 Zn3 C32' 99.27(14) . . ? O1 Zn3 Zn4 109.66(11) . . ? C32' Zn3 Zn4 150.99(10) . . ? O1 Zn3 C34 103.70(15) . . ? C32' Zn3 C34 15.8 . . ? Zn4 Zn3 C34 144.14(11) . . ? O1 Zn3 C31' 110.60(16) . . ? C32' Zn3 C31' 35.64(6) . . ? Zn4 Zn3 C31' 128.43(14) . . ? C34 Zn3 C31' 19.9 . . ? O1 Zn3 C35 110.38(15) . . ? C32' Zn3 C35 22.3 . . ? Zn4 Zn3 C35 134.45(12) . . ? C34 Zn3 C35 34.58(6) . . ? C31' Zn3 C35 51.36(8) . . ? O1 Zn3 C33' 122.56(16) . . ? C32' Zn3 C33' 35.07(6) . . ? Zn4 Zn3 C33' 120.16(12) . . ? C34 Zn3 C33' 44.17(7) . . ? C31' Zn3 C33' 57.20(9) . . ? C35 Zn3 C33' 14.3 . . ? O1 Zn3 C33 128.68(17) . . ? C32' Zn3 C33 46.31(8) . . ? Zn4 Zn3 C33 111.73(11) . . ? C34 Zn3 C33 33.04(6) . . ? C31' Zn3 C33 18.6 . . ? C35 Zn3 C33 54.33(8) . . ? C33' Zn3 C33 54.66(8) . . ? C11 Zn4 C15 37.4(2) . . ? C11 Zn4 C12 37.0(2) . . ? C15 Zn4 C12 61.6(2) . . ? C11 Zn4 C14 61.4(2) . . ? C15 Zn4 C14 36.2(2) . . ? C12 Zn4 C14 61.0(2) . . ? C11 Zn4 C13 61.2(2) . . ? C15 Zn4 C13 60.9(2) . . ? C12 Zn4 C13 36.3(2) . . ? C14 Zn4 C13 36.5(2) . . ? C11 Zn4 Zn3 155.95(17) . . ? C15 Zn4 Zn3 150.68(16) . . ? C12 Zn4 Zn3 147.57(16) . . ? C14 Zn4 Zn3 141.27(17) . . ? C13 Zn4 Zn3 139.72(15) . . ? C2 C1 C5 108.0 . . ? C2 C1 C6 126.0 . . ? C5 C1 C6 126.0 . . ? C2 C1 Zn1 70.77(14) . . ? C5 C1 Zn1 71.96(16) . . ? C6 C1 Zn1 122.95(13) . . ? C1 C2 C3 108.0 . . ? C1 C2 C7 126.0 . . ? C3 C2 C7 126.0 . . ? C1 C2 Zn1 73.02(13) . . ? C3 C2 Zn1 70.91(15) . . ? C7 C2 Zn1 121.73(15) . . ? C4 C3 C2 108.0 . . ? C4 C3 C8 126.0 . . ? C2 C3 C8 126.0 . . ? C4 C3 Zn1 72.35(16) . . ? C2 C3 Zn1 72.44(16) . . ? C8 C3 Zn1 120.97(13) . . ? C3 C4 C5 108.0 . . ? C3 C4 C9 126.0 . . ? C5 C4 C9 126.0 . . ? C3 C4 Zn1 70.99(15) . . ? C5 C4 Zn1 73.04(13) . . ? C9 C4 Zn1 121.72(15) . . ? C1 C5 C4 108.0 . . ? C1 C5 C10 126.0 . . ? C4 C5 C10 126.0 . . ? C1 C5 Zn1 72.04(16) . . ? C4 C5 Zn1 70.70(14) . . ? C10 C5 Zn1 122.92(13) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C5' C1' C2' 108.0 . . ? C5' C1' C6' 126.0 . . ? C2' C1' C6' 126.0 . . ? C5' C1' Zn1 72.68(16) . . ? C2' C1' Zn1 68.79(14) . . ? C6' C1' Zn1 124.15(13) . . ? C3' C2' C1' 108.0 . . ? C3' C2' C7' 126.0 . . ? C1' C2' C7' 126.0 . . ? C3' C2' Zn1 69.54(15) . . ? C1' C2' Zn1 75.65(13) . . ? C7' C2' Zn1 120.52(16) . . ? C2' C3' C4' 108.0 . . ? C2' C3' C8' 126.0 . . ? C4' C3' C8' 126.0 . . ? C2' C3' Zn1 73.70(16) . . ? C4' C3' Zn1 73.91(17) . . ? C8' C3' Zn1 118.36(13) . . ? C3' C4' C5' 108.0 . . ? C3' C4' C9' 126.0 . . ? C5' C4' C9' 126.0 . . ? C3' C4' Zn1 69.37(15) . . ? C5' C4' Zn1 75.62(13) . . ? C9' C4' Zn1 120.72(15) . . ? C1' C5' C4' 108.0 . . ? C1' C5' C10' 126.0 . . ? C4' C5' C10' 126.0 . . ? C1' C5' Zn1 72.43(16) . . ? C4' C5' Zn1 68.88(13) . . ? C10' C5' Zn1 124.28(13) . . ? C1' C6' H6'1 109.5 . . ? C1' C6' H6'2 109.5 . . ? H6'1 C6' H6'2 109.5 . . ? C1' C6' H6'3 109.5 . . ? H6'1 C6' H6'3 109.5 . . ? H6'2 C6' H6'3 109.5 . . ? C2' C7' H7'1 109.5 . . ? C2' C7' H7'2 109.5 . . ? H7'1 C7' H7'2 109.5 . . ? C2' C7' H7'3 109.5 . . ? H7'1 C7' H7'3 109.5 . . ? H7'2 C7' H7'3 109.5 . . ? C3' C8' H8'1 109.5 . . ? C3' C8' H8'2 109.5 . . ? H8'1 C8' H8'2 109.5 . . ? C3' C8' H8'3 109.5 . . ? H8'1 C8' H8'3 109.5 . . ? H8'2 C8' H8'3 109.5 . . ? C4' C9' H9'1 109.5 . . ? C4' C9' H9'2 109.5 . . ? H9'1 C9' H9'2 109.5 . . ? C4' C9' H9'3 109.5 . . ? H9'1 C9' H9'3 109.5 . . ? H9'2 C9' H9'3 109.5 . . ? C5' C10' H10D 109.5 . . ? C5' C10' H10E 109.5 . . ? H10D C10' H10E 109.5 . . ? C5' C10' H10F 109.5 . . ? H10D C10' H10F 109.5 . . ? H10E C10' H10F 109.5 . . ? C12 C11 C15 107.5(6) . . ? C12 C11 C16 125.5(7) . . ? C15 C11 C16 126.6(7) . . ? C12 C11 Zn4 72.7(3) . . ? C15 C11 Zn4 71.7(4) . . ? C16 C11 Zn4 126.1(5) . . ? C13 C12 C11 107.9(5) . . ? C13 C12 C17 125.8(6) . . ? C11 C12 C17 126.1(6) . . ? C13 C12 Zn4 72.6(3) . . ? C11 C12 Zn4 70.3(3) . . ? C17 C12 Zn4 126.6(5) . . ? C12 C13 C14 108.0(5) . . ? C12 C13 C18 126.3(5) . . ? C14 C13 C18 125.6(6) . . ? C12 C13 Zn4 71.1(3) . . ? C14 C13 Zn4 71.3(3) . . ? C18 C13 Zn4 125.2(4) . . ? C15 C14 C13 108.5(6) . . ? C15 C14 C19 125.6(6) . . ? C13 C14 C19 125.9(7) . . ? C15 C14 Zn4 70.8(3) . . ? C13 C14 Zn4 72.3(3) . . ? C19 C14 Zn4 124.2(4) . . ? C14 C15 C11 108.0(5) . . ? C14 C15 C20 126.7(7) . . ? C11 C15 C20 125.1(7) . . ? C14 C15 Zn4 72.9(4) . . ? C11 C15 Zn4 70.9(4) . . ? C20 C15 Zn4 125.5(5) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C21 O1 C23 109.9(7) . . ? C21 O1 Zn3 113.5(5) . . ? C23 O1 Zn3 112.5(4) . . ? O1 C21 C22 110.4(7) . . ? O1 C21 H21A 109.6 . . ? C22 C21 H21A 109.6 . . ? O1 C21 H21B 109.6 . . ? C22 C21 H21B 109.6 . . ? H21A C21 H21B 108.1 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 O1 109.6(6) . . ? C24 C23 H23A 109.7 . . ? O1 C23 H23A 109.7 . . ? C24 C23 H23B 109.7 . . ? O1 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C27 O2 C25 108.4(5) . . ? C27 O2 Zn2 113.0(3) . . ? C25 O2 Zn2 114.0(3) . . ? O2 C25 C26 109.5(5) . . ? O2 C25 H25A 109.8 . . ? C26 C25 H25A 109.8 . . ? O2 C25 H25B 109.8 . . ? C26 C25 H25B 109.8 . . ? H25A C25 H25B 108.2 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O2 C27 C28 109.5(5) . . ? O2 C27 H27A 109.8 . . ? C28 C27 H27A 109.8 . . ? O2 C27 H27B 109.8 . . ? C28 C27 H27B 109.8 . . ? H27A C27 H27B 108.2 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C32 C31 C35 108.0 . . ? C32 C31 C36 126.0 . . ? C35 C31 C36 126.0 . . ? C32 C31 Zn2 65.46(12) . . ? C35 C31 Zn2 83.56(12) . . ? C36 C31 Zn2 116.67(12) . . ? C31 C32 C33 108.0 . . ? C31 C32 C37 126.0 . . ? C33 C32 C37 126.0 . . ? C31 C32 Zn2 79.86(13) . . ? C33 C32 Zn2 78.11(14) . . ? C37 C32 Zn2 108.96(13) . . ? C34 C33 C32 108.0 . . ? C34 C33 C38 126.0 . . ? C32 C33 C38 126.0 . . ? C34 C33 Zn2 84.07(12) . . ? C32 C33 Zn2 66.79(13) . . ? C38 C33 Zn2 115.03(12) . . ? C34 C33 Zn3 63.46(12) . . ? C32 C33 Zn3 84.31(12) . . ? C38 C33 Zn3 117.68(12) . . ? Zn2 C33 Zn3 127.23(14) . . ? C33 C34 C35 108.0 . . ? C33 C34 C39 126.0 . . ? C35 C34 C39 126.0 . . ? C33 C34 Zn3 83.50(13) . . ? C35 C34 Zn3 76.79(13) . . ? C39 C34 Zn3 106.89(13) . . ? C34 C35 C31 108.0 . . ? C34 C35 C40 126.0 . . ? C31 C35 C40 126.0 . . ? C34 C35 Zn3 68.63(13) . . ? C31 C35 Zn3 86.37(12) . . ? C40 C35 Zn3 111.33(12) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C32' C31' C35' 108.0 . . ? C32' C31' C36' 126.0 . . ? C35' C31' C36' 126.0 . . ? C32' C31' Zn3 67.66(13) . . ? C35' C31' Zn3 82.59(13) . . ? C36' C31' Zn3 115.67(12) . . ? C31' C32' C33' 108.0 . . ? C31' C32' C37' 126.0 . . ? C33' C32' C37' 126.0 . . ? C31' C32' Zn3 76.70(14) . . ? C33' C32' Zn3 79.14(13) . . ? C37' C32' Zn3 110.84(13) . . ? C32' C33' C34' 108.0 . . ? C32' C33' C38' 126.0 . . ? C34' C33' C38' 126.0 . . ? C32' C33' Zn3 65.79(13) . . ? C34' C33' Zn3 81.90(12) . . ? C38' C33' Zn3 117.96(12) . . ? C33' C34' C35' 108.0 . . ? C33' C34' C39' 126.0 . . ? C35' C34' C39' 126.0 . . ? C33' C34' Zn2 82.85(13) . . ? C35' C34' Zn2 75.67(13) . . ? C39' C34' Zn2 108.44(12) . . ? C34' C35' C31' 108.0 . . ? C34' C35' C40' 126.0 . . ? C31' C35' C40' 126.0 . . ? C34' C35' Zn2 69.99(12) . . ? C31' C35' Zn2 84.89(12) . . ? C40' C35' Zn2 111.54(12) . . ? C31' C36' H36D 109.5 . . ? C31' C36' H36E 109.5 . . ? H36D C36' H36E 109.5 . . ? C31' C36' H36F 109.5 . . ? H36D C36' H36F 109.5 . . ? H36E C36' H36F 109.5 . . ? C32' C37' H37D 109.5 . . ? C32' C37' H37E 109.5 . . ? H37D C37' H37E 109.5 . . ? C32' C37' H37F 109.5 . . ? H37D C37' H37F 109.5 . . ? H37E C37' H37F 109.5 . . ? C33' C38' H38D 109.5 . . ? C33' C38' H38E 109.5 . . ? H38D C38' H38E 109.5 . . ? C33' C38' H38F 109.5 . . ? H38D C38' H38F 109.5 . . ? H38E C38' H38F 109.5 . . ? C34' C39' H39D 109.5 . . ? C34' C39' H39E 109.5 . . ? H39D C39' H39E 109.5 . . ? C34' C39' H39F 109.5 . . ? H39D C39' H39F 109.5 . . ? H39E C39' H39F 109.5 . . ? C35' C40' H40D 109.5 . . ? C35' C40' H40E 109.5 . . ? H40D C40' H40E 109.5 . . ? C35' C40' H40F 109.5 . . ? H40D C40' H40F 109.5 . . ? H40E C40' H40F 109.5 . . ? C51 B1 C71 106.7(5) . . ? C51 B1 C61 104.8(4) . . ? C71 B1 C61 114.4(6) . . ? C51 B1 C41 114.1(4) . . ? C71 B1 C41 105.1(6) . . ? C61 B1 C41 111.9(4) . . ? C51 B1 C71' 123.5(10) . . ? C71 B1 C71' 17.0(8) . . ? C61 B1 C71' 104.2(12) . . ? C41 B1 C71' 98.1(16) . . ? C42 C41 C46 115.3(5) . . ? C42 C41 B1 122.4(5) . . ? C46 C41 B1 121.8(5) . . ? C43 C42 C41 122.3(5) . . ? C43 C42 H42 118.9 . . ? C41 C42 H42 118.9 . . ? C44 C43 C42 120.9(5) . . ? C44 C43 C47 120.2(5) . . ? C42 C43 C47 118.9(5) . . ? C43 C44 C45 118.0(5) . . ? C43 C44 H44 121.0 . . ? C45 C44 H44 121.0 . . ? C46 C45 C44 121.2(5) . . ? C46 C45 C48 118.4(5) . . ? C44 C45 C48 120.3(5) . . ? C45 C46 C41 122.2(5) . . ? C45 C46 H46 118.9 . . ? C41 C46 H46 118.9 . . ? F5 C48 F4 106.3(5) . . ? F5 C48 F6 105.2(5) . . ? F4 C48 F6 105.8(5) . . ? F5 C48 C45 113.0(5) . . ? F4 C48 C45 113.5(5) . . ? F6 C48 C45 112.3(4) . . ? F1 C47 F2 107.2(5) . . ? F1 C47 F3 106.0(5) . . ? F2 C47 F3 104.9(5) . . ? F1 C47 C43 113.3(5) . . ? F2 C47 C43 112.8(5) . . ? F3 C47 C43 112.0(5) . . ? C52 C51 C56 115.1(5) . . ? C52 C51 B1 124.9(5) . . ? C56 C51 B1 119.9(5) . . ? C53 C52 C51 122.1(5) . . ? C53 C52 H52 118.9 . . ? C51 C52 H52 118.9 . . ? C54 C53 C52 121.2(5) . . ? C54 C53 C57 119.9(6) . . ? C52 C53 C57 118.9(5) . . ? C55 C54 C53 118.0(6) . . ? C55 C54 H54 121.0 . . ? C53 C54 H54 121.0 . . ? C54 C55 C56 120.9(5) . . ? C54 C55 C58 121.1(6) . . ? C56 C55 C58 118.0(6) . . ? C55 C56 C51 122.6(5) . . ? C55 C56 H56 118.7 . . ? C51 C56 H56 118.7 . . ? F7 C57 F9 106.4(6) . . ? F7 C57 F8 105.8(5) . . ? F9 C57 F8 106.3(5) . . ? F7 C57 C53 112.9(5) . . ? F9 C57 C53 111.9(5) . . ? F8 C57 C53 113.0(6) . . ? F10 C58 F12 105.2(5) . . ? F10 C58 F11 107.9(6) . . ? F12 C58 F11 104.6(6) . . ? F10 C58 C55 113.7(6) . . ? F12 C58 C55 113.1(6) . . ? F11 C58 C55 111.7(5) . . ? C66 C61 C62 115.4(5) . . ? C66 C61 B1 122.8(5) . . ? C62 C61 B1 121.5(5) . . ? C61 C62 C63 122.4(5) . . ? C61 C62 H62 118.8 . . ? C63 C62 H62 118.8 . . ? C64 C63 C62 120.6(5) . . ? C64 C63 C67 120.4(5) . . ? C62 C63 C67 119.0(5) . . ? C63 C64 C65 118.2(5) . . ? C63 C64 H64 120.9 . . ? C65 C64 H64 120.9 . . ? C64 C65 C66 121.1(5) . . ? C64 C65 C68 119.1(5) . . ? C66 C65 C68 119.8(6) . . ? C61 C66 C65 122.3(5) . . ? C61 C66 H66 118.9 . . ? C65 C66 H66 118.9 . . ? F14 C67 F13 106.2(5) . . ? F14 C67 F16 105.7(5) . . ? F13 C67 F16 106.6(5) . . ? F14 C67 C63 112.4(5) . . ? F13 C67 C63 113.2(5) . . ? F16 C67 C63 112.2(5) . . ? F18 C68 F19 107.0(6) . . ? F18 C68 F17 105.7(6) . . ? F19 C68 F17 105.3(5) . . ? F18 C68 C65 113.4(5) . . ? F19 C68 C65 112.6(6) . . ? F17 C68 C65 112.3(6) . . ? C76 C71 C72 116.2(7) . . ? C76 C71 B1 120.4(7) . . ? C72 C71 B1 123.1(7) . . ? C73 C72 C71 121.5(9) . . ? C73 C72 H72 119.2 . . ? C71 C72 H72 119.2 . . ? C75 C76 C71 121.5(10) . . ? C75 C76 H76 119.2 . . ? C71 C76 H76 119.2 . . ? C75 C74 C73 119.5(9) . . ? C75 C74 H74 120.2 . . ? C73 C74 H74 120.2 . . ? C74 C73 C72 119.7(10) . . ? C74 C73 C77 118.1(10) . . ? C72 C73 C77 121.8(12) . . ? C74 C75 C76 121.4(10) . . ? C74 C75 C78 116.7(12) . . ? C76 C75 C78 121.9(14) . . ? F21 C77 F22 109.3(9) . . ? F21 C77 F20 105.8(16) . . ? F22 C77 F20 100.7(11) . . ? F21 C77 C73 117.0(11) . . ? F22 C77 C73 114.2(15) . . ? F20 C77 C73 108.4(9) . . ? F24 C78 F25 107.1(11) . . ? F24 C78 F23 103.2(13) . . ? F25 C78 F23 100.6(16) . . ? F24 C78 C75 120.2(15) . . ? F25 C78 C75 110.8(10) . . ? F23 C78 C75 112.9(12) . . ? C76' C71' C72' 113.6(15) . . ? C76' C71' B1 127.7(16) . . ? C72' C71' B1 118.5(15) . . ? C73' C72' C71' 122.2(18) . . ? C73' C72' H72' 118.9 . . ? C71' C72' H72' 118.9 . . ? C72' C73' C74' 120.4(18) . . ? C72' C73' C77' 119(2) . . ? C74' C73' C77' 120.1(19) . . ? C75' C74' C73' 118.5(17) . . ? C75' C74' H74' 120.7 . . ? C73' C74' H74' 120.7 . . ? C74' C75' C76' 120.2(19) . . ? C74' C75' C78' 117(2) . . ? C76' C75' C78' 122(2) . . ? C75' C76' C71' 124.4(19) . . ? C75' C76' H76' 117.8 . . ? C71' C76' H76' 117.8 . . ? F21' C77' F22' 114(2) . . ? F21' C77' F20' 96(3) . . ? F22' C77' F20' 102(2) . . ? F21' C77' C73' 118(2) . . ? F22' C77' C73' 113(2) . . ? F20' C77' C73' 111(2) . . ? F24' C78' F25' 106(2) . . ? F24' C78' F23' 105(2) . . ? F25' C78' F23' 98(3) . . ? F24' C78' C75' 121(3) . . ? F25' C78' C75' 114(2) . . ? F23' C78' C75' 110(2) . . ? F81 C81 C86 118.1 . . ? F81 C81 C82 118.4 . . ? C86 C81 C82 123.6 . . ? C81 C82 C83 118.2 . . ? C81 C82 H82 120.9 . . ? C83 C82 H82 120.9 . . ? C84 C83 C82 119.9 . . ? C84 C83 H83 120.0 . . ? C82 C83 H83 120.0 . . ? C83 C84 C85 120.4 . . ? C83 C84 H84 119.8 . . ? C85 C84 H84 119.8 . . ? C84 C85 C86 120.3 . . ? C84 C85 H85 119.9 . . ? C86 C85 H85 119.9 . . ? C81 C86 C85 117.7 . . ? C81 C86 H86 121.2 . . ? C85 C86 H86 121.2 . . ? F81' C81' C86' 118.1 . . ? F81' C81' C82' 118.4 . . ? C86' C81' C82' 123.6 . . ? C81' C82' C83' 118.2 . . ? C81' C82' H82' 120.9 . . ? C83' C82' H82' 120.9 . . ? C84' C83' C82' 119.9 . . ? C84' C83' H83' 120.0 . . ? C82' C83' H83' 120.0 . . ? C83' C84' C85' 120.4 . . ? C83' C84' H84' 119.8 . . ? C85' C84' H84' 119.8 . . ? C84' C85' C86' 120.3 . . ? C84' C85' H85' 119.9 . . ? C86' C85' H85' 119.9 . . ? C81' C86' C85' 117.7 . . ? C81' C86' H86' 121.2 . . ? C85' C86' H86' 121.2 . . ? C96 C91 C92 123.6 . . ? C96 C91 F91 105.3 . . ? C92 C91 F91 129.4 . . ? C91 C92 C93 118.2 . . ? C91 C92 H92 120.9 . . ? C93 C92 H92 120.9 . . ? C94 C93 C92 120.0 . . ? C94 C93 H93 120.0 . . ? C92 C93 H93 120.0 . . ? C93 C94 C95 120.4 . . ? C93 C94 H94 119.8 . . ? C95 C94 H94 119.8 . . ? C94 C95 C96 120.3 . . ? C94 C95 H95 119.9 . . ? C96 C95 H95 119.9 . . ? C91 C96 C95 117.7 . . ? C91 C96 H96 121.2 . . ? C95 C96 H96 121.2 . . ? F91' C91' C96' 118.1 . . ? F91' C91' C92' 118.4 . . ? C96' C91' C92' 123.6 . . ? C91' C92' C93' 118.2 . . ? C91' C92' H92' 120.9 . . ? C93' C92' H92' 120.9 . . ? C94' C93' C92' 119.9 . . ? C94' C93' H93' 120.0 . . ? C92' C93' H93' 120.0 . . ? C93' C94' C95' 120.4 . . ? C93' C94' H94' 119.8 . . ? C95' C94' H94' 119.8 . . ? C94' C95' C96' 120.3 . . ? C94' C95' H95' 119.9 . . ? C96' C95' H95' 119.9 . . ? C91' C96' C95' 117.7 . . ? C91' C96' H96' 121.2 . . ? C95' C96' H96' 121.2 . . ? F1'' C1'' C6'' 118.1 . . ? F1'' C1'' C2'' 118.4 . . ? C6'' C1'' C2'' 123.6 . . ? C1'' C2'' C3'' 118.2 . . ? C1'' C2'' H2'' 120.9 . . ? C3'' C2'' H2'' 120.9 . . ? C4'' C3'' C2'' 119.9 . . ? C4'' C3'' H3'' 120.0 . . ? C2'' C3'' H3'' 120.0 . . ? C3'' C4'' C5'' 120.4 . . ? C3'' C4'' H4'' 119.8 . . ? C5'' C4'' H4'' 119.8 . . ? C4'' C5'' C6'' 120.3 . . ? C4'' C5'' H5'' 119.9 . . ? C6'' C5'' H5'' 119.9 . . ? C1'' C6'' C5'' 117.7 . . ? C1'' C6'' H6'' 121.2 . . ? C5'' C6'' H6'' 121.2 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.773 _refine_diff_density_min -0.559 _refine_diff_density_rms 0.087 _database_code_depnum_ccdc_archive 'CCDC 928866' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_om975 #TrackingRef '18474_web_deposit_cif_file_2_RuedigerW.Seidel_1363078336.2_om975.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H12 B F24, C22 H45 O3 Zn2' _chemical_formula_sum 'C54 H57 B F24 O3 Zn2' _chemical_formula_weight 1351.55 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 18.6723(4) _cell_length_b 24.9419(7) _cell_length_c 25.4726(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11863.2(5) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 10662 _cell_measurement_theta_min 3.9160 _cell_measurement_theta_max 73.7510 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.513 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5488 _exptl_absorpt_coefficient_mu 2.049 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6284 _exptl_absorpt_correction_T_max 0.7766 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator 'multi-layer X-ray optics' _diffrn_measurement_device_type 'SuperNover, Agilent Technologies' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4372 _diffrn_reflns_number 32253 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_sigmaI/netI 0.0303 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 74.12 _reflns_number_total 11818 _reflns_number_gt 8393 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material 'enCIFer (Allen et al., 2004)' _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^)+(0.1040P)^2^+12.9223P] 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 11818 _refine_ls_number_parameters 915 _refine_ls_number_restraints 262 _refine_ls_R_factor_all 0.0880 _refine_ls_R_factor_gt 0.0631 _refine_ls_wR_factor_ref 0.2000 _refine_ls_wR_factor_gt 0.1748 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.067 _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 0.31429(6) 0.01751(7) 0.34209(4) 0.0441(3) Uani 0.778(4) 1 d PD A 1 Zn2 Zn 0.42674(10) 0.01133(7) 0.30342(7) 0.0536(4) Uani 0.778(4) 1 d P A 1 C1 C 0.54831(16) 0.00646(13) 0.30449(13) 0.0603(19) Uani 0.778(4) 1 d PG A 1 C2 C 0.52861(18) 0.05862(13) 0.28717(12) 0.0595(19) Uani 0.778(4) 1 d PG A 1 C3 C 0.49032(18) 0.05316(12) 0.23921(11) 0.064(2) Uani 0.778(4) 1 d PG A 1 C4 C 0.48636(17) -0.00237(13) 0.22688(11) 0.0540(19) Uani 0.778(4) 1 d PG A 1 C5 C 0.52220(16) -0.03123(12) 0.26723(13) 0.055(2) Uani 0.778(4) 1 d PG A 1 C6 C 0.5897(3) -0.0066(2) 0.35384(18) 0.097(3) Uani 0.778(4) 1 d PG A 1 H6A H 0.6013 0.0266 0.3725 0.146 Uiso 0.778(4) 1 calc PR A 1 H6B H 0.6342 -0.0252 0.3445 0.146 Uiso 0.778(4) 1 calc PR A 1 H6C H 0.5607 -0.0297 0.3765 0.146 Uiso 0.778(4) 1 calc PR A 1 C7 C 0.5454(3) 0.11071(17) 0.31488(17) 0.089(3) Uani 0.778(4) 1 d PG A 1 H7A H 0.5723 0.1032 0.3471 0.134 Uiso 0.778(4) 1 calc PR A 1 H7B H 0.5007 0.1291 0.3238 0.134 Uiso 0.778(4) 1 calc PR A 1 H7C H 0.5742 0.1336 0.2918 0.134 Uiso 0.778(4) 1 calc PR A 1 C8 C 0.4593(3) 0.09844(17) 0.20699(18) 0.108(3) Uani 0.778(4) 1 d PG A 1 H8A H 0.4695 0.1327 0.2242 0.162 Uiso 0.778(4) 1 calc PR A 1 H8B H 0.4073 0.0937 0.2039 0.162 Uiso 0.778(4) 1 calc PR A 1 H8C H 0.4808 0.0982 0.1719 0.162 Uiso 0.778(4) 1 calc PR A 1 C9 C 0.4504(3) -0.02647(19) 0.17925(16) 0.0727(19) Uani 0.778(4) 1 d PG A 1 H9A H 0.4554 -0.0656 0.1802 0.109 Uiso 0.778(4) 1 calc PR A 1 H9B H 0.4729 -0.0125 0.1473 0.109 Uiso 0.778(4) 1 calc PR A 1 H9C H 0.3994 -0.0170 0.1793 0.109 Uiso 0.778(4) 1 calc PR A 1 C10 C 0.5310(3) -0.09141(16) 0.2700(2) 0.100(3) Uani 0.778(4) 1 d PG A 1 H10A H 0.5080 -0.1080 0.2395 0.150 Uiso 0.778(4) 1 calc PR A 1 H10B H 0.5086 -0.1049 0.3022 0.150 Uiso 0.778(4) 1 calc PR A 1 H10C H 0.5821 -0.1004 0.2702 0.150 Uiso 0.778(4) 1 calc PR A 1 O1 O 0.2280(2) 0.0575(3) 0.3050(2) 0.0714(14) Uani 0.778(4) 1 d PD A 1 O2 O 0.2997(2) 0.06201(14) 0.41107(14) 0.0406(8) Uani 0.778(4) 1 d PD A 1 O3 O 0.2557(2) -0.05026(19) 0.36202(17) 0.0544(10) Uani 0.778(4) 1 d PD A 1 C11 C 0.1586(4) 0.0615(5) 0.3274(4) 0.110(3) Uani 0.778(4) 1 d PD A 1 H11A H 0.1601 0.0490 0.3643 0.132 Uiso 0.778(4) 1 calc PR A 1 H11B H 0.1251 0.0380 0.3079 0.132 Uiso 0.778(4) 1 calc PR A 1 C12 C 0.1313(6) 0.1196(5) 0.3256(4) 0.154(6) Uani 0.778(4) 1 d PD A 1 H12A H 0.0832 0.1214 0.3407 0.231 Uiso 0.778(4) 1 calc PR A 1 H12B H 0.1298 0.1319 0.2890 0.231 Uiso 0.778(4) 1 calc PR A 1 H12C H 0.1637 0.1427 0.3458 0.231 Uiso 0.778(4) 1 calc PR A 1 C13 C 0.2306(6) 0.0638(4) 0.2480(3) 0.094(3) Uani 0.778(4) 1 d PD A 1 H13A H 0.1814 0.0625 0.2336 0.113 Uiso 0.778(4) 1 calc PR A 1 H13B H 0.2582 0.0338 0.2325 0.113 Uiso 0.778(4) 1 calc PR A 1 C14 C 0.2655(16) 0.1168(6) 0.2332(7) 0.135(7) Uani 0.778(4) 1 d PD A 1 H14A H 0.2658 0.1206 0.1949 0.202 Uiso 0.778(4) 1 calc PR A 1 H14B H 0.3148 0.1175 0.2464 0.202 Uiso 0.778(4) 1 calc PR A 1 H14C H 0.2383 0.1464 0.2487 0.202 Uiso 0.778(4) 1 calc PR A 1 C15 C 0.3024(3) 0.1207(2) 0.4068(2) 0.0490(12) Uani 0.778(4) 1 d PD A 1 H15A H 0.2770 0.1366 0.4371 0.059 Uiso 0.778(4) 1 calc PR A 1 H15B H 0.2767 0.1318 0.3745 0.059 Uiso 0.778(4) 1 calc PR A 1 C16 C 0.3766(4) 0.1427(3) 0.4050(3) 0.0597(14) Uani 0.778(4) 1 d PD A 1 H16A H 0.3746 0.1820 0.4032 0.090 Uiso 0.778(4) 1 calc PR A 1 H16B H 0.4014 0.1289 0.3739 0.090 Uiso 0.778(4) 1 calc PR A 1 H16C H 0.4026 0.1318 0.4366 0.090 Uiso 0.778(4) 1 calc PR A 1 C17 C 0.3386(6) 0.0414(3) 0.4550(3) 0.0617(16) Uani 0.778(4) 1 d PD A 1 H17A H 0.3901 0.0489 0.4497 0.074 Uiso 0.778(4) 1 calc PR A 1 H17B H 0.3326 0.0019 0.4559 0.074 Uiso 0.778(4) 1 calc PR A 1 C18 C 0.3165(5) 0.0637(4) 0.5071(3) 0.077(3) Uani 0.778(4) 1 d PD A 1 H18A H 0.3436 0.0459 0.5351 0.115 Uiso 0.778(4) 1 calc PR A 1 H18B H 0.2652 0.0575 0.5125 0.115 Uiso 0.778(4) 1 calc PR A 1 H18C H 0.3262 0.1023 0.5080 0.115 Uiso 0.778(4) 1 calc PR A 1 C19 C 0.2141(4) -0.0608(3) 0.4079(3) 0.086(2) Uani 0.778(4) 1 d PD A 1 H19A H 0.2066 -0.0262 0.4262 0.103 Uiso 0.778(4) 1 calc PR A 1 H19B H 0.2434 -0.0835 0.4315 0.103 Uiso 0.778(4) 1 calc PR A 1 C20 C 0.1434(5) -0.0868(4) 0.4026(5) 0.119(4) Uani 0.778(4) 1 d PD A 1 H20A H 0.1204 -0.0890 0.4371 0.178 Uiso 0.778(4) 1 calc PR A 1 H20B H 0.1496 -0.1230 0.3883 0.178 Uiso 0.778(4) 1 calc PR A 1 H20C H 0.1133 -0.0657 0.3788 0.178 Uiso 0.778(4) 1 calc PR A 1 C21 C 0.2784(3) -0.0982(3) 0.3340(2) 0.0596(15) Uani 0.778(4) 1 d PD A 1 H21A H 0.2576 -0.1303 0.3509 0.072 Uiso 0.778(4) 1 calc PR A 1 H21B H 0.3312 -0.1013 0.3353 0.072 Uiso 0.778(4) 1 calc PR A 1 C22 C 0.2533(5) -0.0949(4) 0.2767(3) 0.089(2) Uani 0.778(4) 1 d PD A 1 H22A H 0.2694 -0.1268 0.2577 0.134 Uiso 0.778(4) 1 calc PR A 1 H22B H 0.2737 -0.0628 0.2602 0.134 Uiso 0.778(4) 1 calc PR A 1 H22C H 0.2010 -0.0929 0.2756 0.134 Uiso 0.778(4) 1 calc PR A 1 Zn1' Zn 0.3189(3) -0.0050(3) 0.3434(2) 0.0678(14) Uani 0.222(4) 1 d PD A 2 Zn2' Zn 0.4266(3) -0.0120(3) 0.3047(2) 0.0554(13) Uani 0.222(4) 1 d P A 2 C1' C 0.4832(5) 0.0143(4) 0.2298(3) 0.035(4) Uani 0.222(4) 1 d PG A 2 C2' C 0.5070(5) -0.0371(4) 0.2456(3) 0.043(5) Uani 0.222(4) 1 d PG A 2 C3' C 0.5407(5) -0.0318(4) 0.2951(3) 0.052(6) Uani 0.222(4) 1 d PG A 2 C4' C 0.5378(5) 0.0228(5) 0.3098(4) 0.040(5) Uani 0.222(4) 1 d PGU A 2 C5' C 0.5023(6) 0.0513(4) 0.2695(4) 0.068(10) Uani 0.222(4) 1 d PG A 2 C6' C 0.4444(8) 0.0272(6) 0.1796(5) 0.078(8) Uani 0.222(4) 1 d PG A 2 H6'1 H 0.4341 0.0657 0.1784 0.117 Uiso 0.222(4) 1 calc PR A 2 H6'2 H 0.3994 0.0071 0.1782 0.117 Uiso 0.222(4) 1 calc PR A 2 H6'3 H 0.4745 0.0174 0.1496 0.117 Uiso 0.222(4) 1 calc PR A 2 C7' C 0.4979(8) -0.0883(5) 0.2152(5) 0.068(6) Uani 0.222(4) 1 d PG A 2 H7'1 H 0.5192 -0.1181 0.2349 0.102 Uiso 0.222(4) 1 calc PR A 2 H7'2 H 0.5219 -0.0850 0.1811 0.102 Uiso 0.222(4) 1 calc PR A 2 H7'3 H 0.4468 -0.0953 0.2097 0.102 Uiso 0.222(4) 1 calc PR A 2 C8' C 0.5739(7) -0.0765(6) 0.3264(5) 0.095(10) Uani 0.222(4) 1 d PGU A 2 H8'1 H 0.5686 -0.1103 0.3073 0.143 Uiso 0.222(4) 1 calc PR A 2 H8'2 H 0.5498 -0.0792 0.3605 0.143 Uiso 0.222(4) 1 calc PR A 2 H8'3 H 0.6248 -0.0689 0.3319 0.143 Uiso 0.222(4) 1 calc PR A 2 C9' C 0.5674(8) 0.0464(7) 0.3596(5) 0.107(12) Uani 0.222(4) 1 d PGU A 2 H9'1 H 0.5583 0.0851 0.3601 0.160 Uiso 0.222(4) 1 calc PR A 2 H9'2 H 0.6191 0.0399 0.3613 0.160 Uiso 0.222(4) 1 calc PR A 2 H9'3 H 0.5440 0.0297 0.3899 0.160 Uiso 0.222(4) 1 calc PR A 2 C10' C 0.4874(9) 0.1105(5) 0.2689(7) 0.109(12) Uani 0.222(4) 1 d PGU A 2 H10D H 0.4621 0.1200 0.2365 0.164 Uiso 0.222(4) 1 calc PR A 2 H10E H 0.5327 0.1303 0.2706 0.164 Uiso 0.222(4) 1 calc PR A 2 H10F H 0.4576 0.1200 0.2992 0.164 Uiso 0.222(4) 1 calc PR A 2 O1' O 0.2479(11) 0.0480(10) 0.2985(8) 0.0714(14) Uani 0.222(4) 1 d PD A 2 O2' O 0.3037(9) 0.0418(5) 0.4109(5) 0.0406(8) Uani 0.222(4) 1 d PD A 2 O3' O 0.2379(9) -0.0590(7) 0.3511(7) 0.0544(10) Uani 0.222(4) 1 d PD A 2 C11' C 0.1695(13) 0.0439(17) 0.3013(12) 0.110(3) Uani 0.222(4) 1 d PD A 2 H11C H 0.1555 0.0056 0.3028 0.132 Uiso 0.222(4) 1 calc PR A 2 H11D H 0.1482 0.0597 0.2693 0.132 Uiso 0.222(4) 1 calc PR A 2 C12' C 0.141(2) 0.073(2) 0.3494(14) 0.154(6) Uani 0.222(4) 1 d PD A 2 H12D H 0.0884 0.0692 0.3506 0.231 Uiso 0.222(4) 1 calc PR A 2 H12E H 0.1534 0.1109 0.3475 0.231 Uiso 0.222(4) 1 calc PR A 2 H12F H 0.1615 0.0571 0.3812 0.231 Uiso 0.222(4) 1 calc PR A 2 C13' C 0.2669(19) 0.0542(15) 0.2426(9) 0.094(3) Uani 0.222(4) 1 d PD A 2 H13C H 0.2396 0.0281 0.2212 0.113 Uiso 0.222(4) 1 calc PR A 2 H13D H 0.3186 0.0469 0.2377 0.113 Uiso 0.222(4) 1 calc PR A 2 C14' C 0.250(7) 0.111(2) 0.224(3) 0.135(7) Uani 0.222(4) 1 d PD A 2 H14D H 0.2636 0.1150 0.1875 0.202 Uiso 0.222(4) 1 calc PR A 2 H14E H 0.2766 0.1367 0.2459 0.202 Uiso 0.222(4) 1 calc PR A 2 H14F H 0.1984 0.1176 0.2282 0.202 Uiso 0.222(4) 1 calc PR A 2 C15' C 0.3012(12) 0.1001(7) 0.4084(11) 0.0490(12) Uani 0.222(4) 1 d PD A 2 H15C H 0.2668 0.1134 0.4350 0.059 Uiso 0.222(4) 1 calc PR A 2 H15D H 0.2835 0.1110 0.3734 0.059 Uiso 0.222(4) 1 calc PR A 2 C16' C 0.3727(13) 0.1256(10) 0.4179(11) 0.0597(14) Uani 0.222(4) 1 d PD A 2 H16D H 0.3689 0.1644 0.4125 0.090 Uiso 0.222(4) 1 calc PR A 2 H16E H 0.4079 0.1107 0.3934 0.090 Uiso 0.222(4) 1 calc PR A 2 H16F H 0.3880 0.1185 0.4540 0.090 Uiso 0.222(4) 1 calc PR A 2 C17' C 0.348(2) 0.0268(12) 0.4545(11) 0.0617(16) Uani 0.222(4) 1 d PD A 2 H17C H 0.3979 0.0286 0.4426 0.074 Uiso 0.222(4) 1 calc PR A 2 H17D H 0.3371 -0.0113 0.4623 0.074 Uiso 0.222(4) 1 calc PR A 2 C18' C 0.343(2) 0.0564(19) 0.5047(11) 0.077(3) Uani 0.222(4) 1 d PD A 2 H18D H 0.3849 0.0477 0.5264 0.115 Uiso 0.222(4) 1 calc PR A 2 H18E H 0.2993 0.0461 0.5233 0.115 Uiso 0.222(4) 1 calc PR A 2 H18F H 0.3424 0.0950 0.4976 0.115 Uiso 0.222(4) 1 calc PR A 2 C19' C 0.1766(13) -0.0553(10) 0.3818(11) 0.086(2) Uani 0.222(4) 1 d PD A 2 H19C H 0.1332 -0.0581 0.3597 0.103 Uiso 0.222(4) 1 calc PR A 2 H19D H 0.1754 -0.0206 0.4007 0.103 Uiso 0.222(4) 1 calc PR A 2 C20' C 0.1799(17) -0.1022(13) 0.4212(14) 0.119(4) Uani 0.222(4) 1 d PD A 2 H20D H 0.1775 -0.0882 0.4571 0.178 Uiso 0.222(4) 1 calc PR A 2 H20E H 0.2249 -0.1219 0.4164 0.178 Uiso 0.222(4) 1 calc PR A 2 H20F H 0.1394 -0.1264 0.4151 0.178 Uiso 0.222(4) 1 calc PR A 2 C21' C 0.2561(12) -0.1021(8) 0.3169(9) 0.0596(15) Uani 0.222(4) 1 d PD A 2 H21C H 0.2346 -0.1359 0.3298 0.072 Uiso 0.222(4) 1 calc PR A 2 H21D H 0.3087 -0.1066 0.3156 0.072 Uiso 0.222(4) 1 calc PR A 2 C22' C 0.227(2) -0.0888(14) 0.2614(10) 0.089(2) Uani 0.222(4) 1 d PD A 2 H22D H 0.2370 -0.1186 0.2376 0.134 Uiso 0.222(4) 1 calc PR A 2 H22E H 0.2500 -0.0561 0.2483 0.134 Uiso 0.222(4) 1 calc PR A 2 H22F H 0.1749 -0.0831 0.2634 0.134 Uiso 0.222(4) 1 calc PR A 2 B1 B 0.41099(19) 0.25343(16) 0.57648(14) 0.0334(7) Uani 1 1 d . . . C23 C 0.43380(16) 0.24468(13) 0.63779(12) 0.0311(6) Uani 1 1 d . . . C24 C 0.50537(17) 0.23900(13) 0.65258(12) 0.0328(6) Uani 1 1 d . . . H24 H 0.5410 0.2374 0.6260 0.039 Uiso 1 1 calc R . . C25 C 0.52633(17) 0.23553(14) 0.70506(13) 0.0359(7) Uani 1 1 d . B . C26 C 0.47642(18) 0.23674(13) 0.74488(13) 0.0364(7) Uani 1 1 d . . . H26 H 0.4906 0.2333 0.7805 0.044 Uiso 1 1 calc R . . C27 C 0.40501(18) 0.24306(14) 0.73158(13) 0.0372(7) Uani 1 1 d . C . C28 C 0.38480(17) 0.24769(13) 0.67900(13) 0.0350(7) Uani 1 1 d . . . H28 H 0.3356 0.2531 0.6710 0.042 Uiso 1 1 calc R . . C29 C 0.6033(2) 0.22985(18) 0.71899(14) 0.0521(10) Uani 1 1 d D . . F4 F 0.6253(2) 0.2612(3) 0.7560(2) 0.089(2) Uani 0.681(4) 1 d PD B 1 F5 F 0.6488(2) 0.2299(3) 0.68090(16) 0.0703(15) Uani 0.681(4) 1 d PD B 1 F6 F 0.6155(2) 0.1795(3) 0.7405(3) 0.111(2) Uani 0.681(4) 1 d PD B 1 F4' F 0.6390(7) 0.2059(6) 0.6834(5) 0.089(2) Uani 0.319(4) 1 d PD B 2 F5' F 0.6204(4) 0.2219(7) 0.7642(3) 0.0703(15) Uani 0.319(4) 1 d PD B 2 F6' F 0.6342(5) 0.2818(4) 0.7103(6) 0.111(2) Uani 0.319(4) 1 d PD B 2 C30 C 0.3508(2) 0.24464(18) 0.77465(15) 0.0533(10) Uani 1 1 d D . . F1 F 0.35511(19) 0.29022(14) 0.80221(13) 0.0813(11) Uani 0.927(5) 1 d PD C 1 F2 F 0.36158(19) 0.20662(17) 0.81063(13) 0.0824(11) Uani 0.927(5) 1 d PD C 1 F3 F 0.28481(13) 0.2401(2) 0.75820(11) 0.0801(12) Uani 0.927(5) 1 d PD C 1 F1' F 0.305(2) 0.2044(13) 0.7682(16) 0.0813(11) Uani 0.073(5) 1 d PD C 2 F2' F 0.312(2) 0.2891(11) 0.7750(16) 0.0824(11) Uani 0.073(5) 1 d PD C 2 F3' F 0.3720(17) 0.239(2) 0.8237(8) 0.0801(12) Uani 0.073(5) 1 d PD C 2 C31 C 0.41079(18) 0.31867(14) 0.56827(13) 0.0361(7) Uani 1 1 d . . . C32 C 0.47356(19) 0.34759(14) 0.55829(14) 0.0398(7) Uani 1 1 d . . . H32 H 0.5174 0.3286 0.5546 0.048 Uiso 1 1 calc R . . C33 C 0.4743(2) 0.40289(15) 0.55357(15) 0.0462(8) Uani 1 1 d . . . C34 C 0.4122(2) 0.43230(15) 0.55936(16) 0.0495(9) Uani 1 1 d . . . H34 H 0.4125 0.4702 0.5558 0.059 Uiso 1 1 calc R . . C35 C 0.3499(2) 0.40511(15) 0.57051(15) 0.0459(8) Uani 1 1 d . D . C36 C 0.34891(19) 0.34916(15) 0.57494(14) 0.0413(8) Uani 1 1 d . . . H36 H 0.3050 0.3316 0.5827 0.050 Uiso 1 1 calc R . . C37 C 0.5427(3) 0.43057(17) 0.5381(2) 0.0661(13) Uani 1 1 d . . . C38 C 0.2818(2) 0.43604(18) 0.57684(19) 0.0621(11) Uani 1 1 d D . . F7 F 0.2928(9) 0.4855(5) 0.5802(15) 0.0989(19) Uani 0.193(5) 1 d PD D 1 F9 F 0.2354(9) 0.4228(10) 0.5438(10) 0.0909(15) Uani 0.193(5) 1 d PD D 1 F8 F 0.2562(15) 0.4247(15) 0.6228(8) 0.168(4) Uani 0.193(5) 1 d PD D 1 F7' F 0.22428(18) 0.40747(16) 0.5854(3) 0.0989(19) Uani 0.807(5) 1 d PD D 2 F8' F 0.2673(4) 0.4656(4) 0.5352(3) 0.168(4) Uani 0.807(5) 1 d PD D 2 F9' F 0.2823(2) 0.4703(2) 0.6149(3) 0.0909(15) Uani 0.807(5) 1 d PD D 2 C39 C 0.33235(17) 0.22803(13) 0.56159(13) 0.0344(7) Uani 1 1 d . . . C40 C 0.29806(17) 0.24452(14) 0.51561(13) 0.0371(7) Uani 1 1 d . . . H40 H 0.3199 0.2714 0.4946 0.044 Uiso 1 1 calc R . . C41 C 0.23292(17) 0.22283(15) 0.49951(13) 0.0379(7) Uani 1 1 d . E . C42 C 0.19917(18) 0.18418(15) 0.52930(13) 0.0403(8) Uani 1 1 d . . . H42 H 0.1540 0.1702 0.5190 0.048 Uiso 1 1 calc R . . C44 C 0.29800(18) 0.18751(14) 0.59021(13) 0.0372(7) Uani 1 1 d . . . H44 H 0.3201 0.1743 0.6212 0.045 Uiso 1 1 calc R . . C43 C 0.23271(18) 0.16614(14) 0.57470(13) 0.0392(7) Uani 1 1 d . . . C46 C 0.1987(2) 0.12444(17) 0.60927(16) 0.0492(9) Uani 1 1 d . . . C45 C 0.20083(18) 0.24376(17) 0.44946(14) 0.0455(9) Uani 1 1 d D . . F16 F 0.158(2) 0.2026(14) 0.435(2) 0.0688(14) Uani 0.074(18) 1 d PD E 1 F17 F 0.158(2) 0.2854(14) 0.4521(18) 0.0566(9) Uani 0.074(18) 1 d PD E 1 F18 F 0.247(3) 0.249(2) 0.410(2) 0.0770(16) Uani 0.074(18) 1 d PD E 1 F16' F 0.1850(4) 0.29640(18) 0.45198(15) 0.0688(14) Uani 0.926(18) 1 d PD E 2 F17' F 0.2451(2) 0.23907(19) 0.40893(16) 0.0566(9) Uani 0.926(18) 1 d PD E 2 F18' F 0.1407(3) 0.2192(3) 0.43623(16) 0.0770(16) Uani 0.926(18) 1 d PD E 2 C47 C 0.46625(16) 0.22297(13) 0.53628(12) 0.0331(6) Uani 1 1 d . . . C48 C 0.48764(18) 0.24414(15) 0.48811(13) 0.0383(7) Uani 1 1 d . . . H48 H 0.4713 0.2788 0.4783 0.046 Uiso 1 1 calc R . . C49 C 0.53239(19) 0.21589(16) 0.45386(13) 0.0418(8) Uani 1 1 d . . . C50 C 0.55655(19) 0.16538(16) 0.46588(13) 0.0416(8) Uani 1 1 d . . . H50 H 0.5876 0.1465 0.4428 0.050 Uiso 1 1 calc R . . C51 C 0.53411(18) 0.14258(14) 0.51314(13) 0.0381(7) Uani 1 1 d . F . C52 C 0.49012(17) 0.17103(13) 0.54725(12) 0.0327(6) Uani 1 1 d . . . H52 H 0.4758 0.1546 0.5792 0.039 Uiso 1 1 calc R . . C53 C 0.5520(2) 0.2407(2) 0.40200(15) 0.0566(11) Uani 1 1 d . . . C54 C 0.5597(2) 0.08803(16) 0.52769(14) 0.0471(9) Uani 1 1 d D . . F22 F 0.5085(3) 0.05758(16) 0.5483(4) 0.111(2) Uani 0.764(6) 1 d PD F 1 F24 F 0.6086(4) 0.08803(18) 0.5637(3) 0.111(2) Uani 0.764(6) 1 d PD F 1 F23 F 0.5835(3) 0.05873(18) 0.48837(14) 0.0786(14) Uani 0.764(6) 1 d PD F 1 F22' F 0.6218(9) 0.0802(6) 0.5063(10) 0.111(2) Uani 0.236(6) 1 d PD F 2 F23' F 0.5661(12) 0.0794(7) 0.5767(4) 0.0786(14) Uani 0.236(6) 1 d PD F 2 F24' F 0.5191(12) 0.0517(5) 0.5117(9) 0.111(2) Uani 0.236(6) 1 d PD F 2 F10 F 0.5450(2) 0.44169(13) 0.48695(15) 0.1013(12) Uani 1 1 d . . . F11 F 0.60065(15) 0.40167(12) 0.54602(16) 0.0893(10) Uani 1 1 d . . . F12 F 0.55005(17) 0.47784(12) 0.56223(16) 0.0954(12) Uani 1 1 d . . . F13 F 0.24536(14) 0.08776(10) 0.62524(11) 0.0646(7) Uani 1 1 d . . . F14 F 0.14563(16) 0.09844(12) 0.58551(11) 0.0769(9) Uani 1 1 d . . . F15 F 0.17147(15) 0.14572(11) 0.65327(9) 0.0639(7) Uani 1 1 d . . . F19 F 0.5071(2) 0.22515(17) 0.36437(10) 0.1073(14) Uani 1 1 d . . . F20 F 0.61723(17) 0.22584(13) 0.38597(10) 0.0791(9) Uani 1 1 d . . . F21 F 0.55179(16) 0.29379(12) 0.40245(10) 0.0714(7) Uani 1 1 d . . . 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 0.0323(4) 0.0612(7) 0.0387(4) -0.0096(4) -0.0008(3) 0.0041(5) Zn2 0.0396(5) 0.0743(9) 0.0468(5) -0.0115(7) 0.0091(4) -0.0057(7) C1 0.036(3) 0.089(6) 0.056(4) -0.007(4) 0.009(3) -0.008(4) C2 0.060(4) 0.061(4) 0.057(3) -0.011(3) 0.015(3) -0.026(3) C3 0.077(5) 0.064(4) 0.052(4) -0.002(3) 0.012(3) -0.010(3) C4 0.048(4) 0.059(4) 0.056(4) -0.017(3) 0.017(3) -0.013(3) C5 0.034(3) 0.058(4) 0.072(5) -0.003(4) 0.013(4) -0.005(3) C6 0.051(4) 0.156(9) 0.085(5) 0.028(5) -0.014(4) -0.026(5) C7 0.097(5) 0.097(5) 0.073(4) -0.036(4) 0.017(4) -0.040(5) C8 0.164(9) 0.084(5) 0.077(5) 0.016(4) -0.022(6) -0.006(6) C9 0.079(4) 0.083(5) 0.056(3) -0.023(3) 0.013(3) -0.021(4) C10 0.079(5) 0.066(4) 0.154(9) -0.003(5) 0.010(5) 0.010(4) O1 0.046(3) 0.103(4) 0.065(2) 0.000(2) -0.018(2) 0.012(2) O2 0.0493(16) 0.019(2) 0.0531(15) 0.0006(16) 0.0002(13) 0.0072(18) O3 0.049(3) 0.053(2) 0.060(3) -0.0208(17) 0.004(2) -0.0016(17) C11 0.067(4) 0.174(11) 0.090(8) -0.009(6) -0.016(5) 0.055(5) C12 0.128(8) 0.218(14) 0.116(8) -0.053(8) -0.057(7) 0.104(9) C13 0.118(8) 0.091(5) 0.073(4) 0.000(4) -0.041(5) 0.021(6) C14 0.186(17) 0.101(7) 0.117(9) 0.024(7) -0.007(10) -0.009(8) C15 0.058(3) 0.023(3) 0.067(3) 0.007(3) -0.004(2) 0.002(3) C16 0.064(3) 0.052(4) 0.063(4) 0.021(3) 0.002(3) -0.011(3) C17 0.095(5) 0.033(4) 0.056(3) -0.001(3) -0.013(3) 0.014(4) C18 0.108(8) 0.064(5) 0.058(3) -0.004(3) 0.009(4) 0.014(5) C19 0.079(5) 0.085(4) 0.094(6) -0.037(4) 0.028(4) -0.025(4) C20 0.076(6) 0.097(7) 0.183(11) -0.059(7) 0.055(7) -0.038(6) C21 0.054(4) 0.070(3) 0.054(4) -0.021(3) -0.011(3) 0.006(3) C22 0.113(7) 0.087(5) 0.067(5) -0.028(4) -0.040(4) 0.015(5) Zn1' 0.0453(18) 0.065(3) 0.093(3) -0.009(2) 0.0312(17) 0.011(2) Zn2' 0.0337(15) 0.077(3) 0.0555(19) 0.013(3) 0.0110(12) 0.003(3) C1' 0.036(10) 0.044(11) 0.023(8) -0.004(6) 0.003(7) 0.005(7) C2' 0.018(7) 0.052(11) 0.059(14) -0.005(10) -0.001(8) -0.007(7) C3' 0.037(10) 0.096(17) 0.022(8) 0.006(10) 0.008(7) 0.008(11) C4' 0.017(6) 0.068(9) 0.036(8) -0.012(7) 0.016(6) -0.003(7) C5' 0.042(12) 0.034(11) 0.13(3) -0.015(14) 0.048(17) -0.012(9) C6' 0.075(14) 0.12(2) 0.045(10) 0.042(12) 0.025(10) 0.037(14) C7' 0.073(14) 0.068(13) 0.064(13) -0.002(10) 0.006(11) -0.005(11) C8' 0.061(13) 0.14(2) 0.088(17) 0.063(17) 0.026(13) 0.057(15) C9' 0.054(13) 0.19(3) 0.075(16) -0.06(2) -0.010(12) -0.027(18) C10' 0.10(2) 0.045(12) 0.18(3) -0.046(16) 0.04(2) 0.010(13) O1' 0.046(3) 0.103(4) 0.065(2) 0.000(2) -0.018(2) 0.012(2) O2' 0.0493(16) 0.019(2) 0.0531(15) 0.0006(16) 0.0002(13) 0.0072(18) O3' 0.049(3) 0.053(2) 0.060(3) -0.0208(17) 0.004(2) -0.0016(17) C11' 0.067(4) 0.174(11) 0.090(8) -0.009(6) -0.016(5) 0.055(5) C12' 0.128(8) 0.218(14) 0.116(8) -0.053(8) -0.057(7) 0.104(9) C13' 0.118(8) 0.091(5) 0.073(4) 0.000(4) -0.041(5) 0.021(6) C14' 0.186(17) 0.101(7) 0.117(9) 0.024(7) -0.007(10) -0.009(8) C15' 0.058(3) 0.023(3) 0.067(3) 0.007(3) -0.004(2) 0.002(3) C16' 0.064(3) 0.052(4) 0.063(4) 0.021(3) 0.002(3) -0.011(3) C17' 0.095(5) 0.033(4) 0.056(3) -0.001(3) -0.013(3) 0.014(4) C18' 0.108(8) 0.064(5) 0.058(3) -0.004(3) 0.009(4) 0.014(5) C19' 0.079(5) 0.085(4) 0.094(6) -0.037(4) 0.028(4) -0.025(4) C20' 0.076(6) 0.097(7) 0.183(11) -0.059(7) 0.055(7) -0.038(6) C21' 0.054(4) 0.070(3) 0.054(4) -0.021(3) -0.011(3) 0.006(3) C22' 0.113(7) 0.087(5) 0.067(5) -0.028(4) -0.040(4) 0.015(5) B1 0.0266(16) 0.0421(19) 0.0315(17) 0.0021(14) -0.0046(14) 0.0003(14) C23 0.0262(14) 0.0349(15) 0.0323(15) -0.0010(12) -0.0021(12) -0.0009(12) C24 0.0265(14) 0.0427(17) 0.0294(15) 0.0001(13) 0.0012(12) -0.0010(13) C25 0.0306(16) 0.0433(18) 0.0338(16) -0.0041(13) -0.0039(13) -0.0015(14) C26 0.0363(16) 0.0458(18) 0.0270(15) -0.0034(13) -0.0023(13) -0.0009(14) C27 0.0316(15) 0.0429(18) 0.0371(17) -0.0053(14) 0.0005(14) -0.0009(14) C28 0.0260(14) 0.0407(17) 0.0384(17) -0.0050(13) -0.0020(13) 0.0018(13) C29 0.0324(17) 0.087(3) 0.0372(19) -0.0043(19) -0.0058(15) 0.0020(19) F4 0.0387(19) 0.135(5) 0.094(4) -0.061(4) -0.018(2) 0.002(3) F5 0.0258(16) 0.150(5) 0.0349(16) 0.002(2) -0.0017(13) 0.009(2) F6 0.043(2) 0.120(4) 0.169(5) 0.070(4) -0.036(3) -0.004(2) F4' 0.0387(19) 0.135(5) 0.094(4) -0.061(4) -0.018(2) 0.002(3) F5' 0.0258(16) 0.150(5) 0.0349(16) 0.002(2) -0.0017(13) 0.009(2) F6' 0.043(2) 0.120(4) 0.169(5) 0.070(4) -0.036(3) -0.004(2) C30 0.0419(19) 0.076(3) 0.042(2) -0.0070(19) 0.0032(17) 0.0053(19) F1 0.078(2) 0.099(2) 0.0667(19) -0.0352(17) 0.0274(17) 0.0050(18) F2 0.073(2) 0.115(3) 0.0591(17) 0.0299(18) 0.0262(16) 0.005(2) F3 0.0297(12) 0.159(4) 0.0522(15) -0.0083(19) 0.0112(11) -0.0033(17) F1' 0.078(2) 0.099(2) 0.0667(19) -0.0352(17) 0.0274(17) 0.0050(18) F2' 0.073(2) 0.115(3) 0.0591(17) 0.0299(18) 0.0262(16) 0.005(2) F3' 0.0297(12) 0.159(4) 0.0522(15) -0.0083(19) 0.0112(11) -0.0033(17) C31 0.0330(16) 0.0424(18) 0.0329(16) 0.0013(13) -0.0044(13) 0.0032(14) C32 0.0351(17) 0.0413(18) 0.0431(18) 0.0019(14) -0.0018(14) 0.0001(14) C33 0.049(2) 0.0426(19) 0.047(2) 0.0027(15) 0.0020(17) -0.0022(16) C34 0.057(2) 0.0379(18) 0.053(2) 0.0012(16) -0.0024(18) 0.0054(17) C35 0.0429(19) 0.045(2) 0.049(2) -0.0035(16) -0.0075(16) 0.0085(16) C36 0.0341(17) 0.0465(19) 0.0434(18) 0.0009(15) -0.0034(14) 0.0040(15) C37 0.055(2) 0.037(2) 0.107(4) 0.007(2) 0.013(3) -0.0019(18) C38 0.049(2) 0.054(2) 0.083(3) -0.003(2) -0.006(2) 0.014(2) F7 0.0381(17) 0.066(2) 0.192(6) -0.029(3) 0.003(3) 0.0107(15) F9 0.061(2) 0.081(3) 0.130(4) -0.047(3) 0.000(2) 0.025(2) F8 0.138(5) 0.246(8) 0.118(4) 0.085(5) 0.027(4) 0.141(6) F7' 0.0381(17) 0.066(2) 0.192(6) -0.029(3) 0.003(3) 0.0107(15) F8' 0.138(5) 0.246(8) 0.118(4) 0.085(5) 0.027(4) 0.141(6) F9' 0.061(2) 0.081(3) 0.130(4) -0.047(3) 0.000(2) 0.025(2) C39 0.0266(14) 0.0409(17) 0.0359(16) -0.0014(13) -0.0022(13) 0.0017(13) C40 0.0276(14) 0.0466(18) 0.0370(17) 0.0038(14) -0.0030(13) 0.0019(13) C41 0.0276(15) 0.051(2) 0.0346(16) 0.0013(14) -0.0049(13) 0.0046(14) C42 0.0282(15) 0.054(2) 0.0389(17) -0.0038(15) -0.0054(14) -0.0017(14) C44 0.0335(16) 0.0424(18) 0.0357(16) 0.0010(13) -0.0062(13) 0.0012(14) C43 0.0338(16) 0.0448(19) 0.0390(17) 0.0000(14) -0.0040(14) -0.0027(14) C46 0.0417(19) 0.055(2) 0.051(2) 0.0030(17) -0.0089(17) -0.0116(17) C45 0.0285(15) 0.070(3) 0.0380(18) 0.0044(17) -0.0051(14) 0.0003(16) F16 0.078(3) 0.071(2) 0.0574(16) 0.0050(15) -0.0179(19) 0.032(2) F17 0.0423(14) 0.092(2) 0.0353(12) 0.0080(14) -0.0009(11) 0.0166(17) F18 0.0418(19) 0.126(3) 0.0634(17) 0.038(2) -0.0311(16) -0.030(2) F16' 0.078(3) 0.071(2) 0.0574(16) 0.0050(15) -0.0179(19) 0.032(2) F17' 0.0423(14) 0.092(2) 0.0353(12) 0.0080(14) -0.0009(11) 0.0166(17) F18' 0.0418(19) 0.126(3) 0.0634(17) 0.038(2) -0.0311(16) -0.030(2) C47 0.0268(14) 0.0422(17) 0.0301(15) 0.0021(13) -0.0042(12) -0.0046(13) C48 0.0343(15) 0.0487(19) 0.0320(16) 0.0032(14) -0.0067(14) -0.0042(14) C49 0.0410(18) 0.056(2) 0.0285(16) 0.0022(14) -0.0025(14) -0.0128(16) C50 0.0348(16) 0.057(2) 0.0329(16) -0.0056(15) 0.0016(14) -0.0039(15) C51 0.0325(16) 0.0472(19) 0.0347(16) -0.0014(14) 0.0005(13) -0.0037(14) C52 0.0290(14) 0.0416(17) 0.0275(14) 0.0015(12) 0.0013(12) -0.0017(13) C53 0.057(2) 0.082(3) 0.0312(18) 0.0051(18) 0.0009(17) -0.015(2) C54 0.050(2) 0.049(2) 0.0419(19) -0.0049(16) 0.0098(17) 0.0055(17) F22 0.097(3) 0.043(2) 0.191(6) 0.025(3) 0.074(4) 0.013(2) F24 0.158(5) 0.060(2) 0.116(4) -0.004(3) -0.090(4) 0.025(3) F23 0.121(4) 0.060(2) 0.055(2) -0.0054(16) 0.023(2) 0.034(2) F22' 0.097(3) 0.043(2) 0.191(6) 0.025(3) 0.074(4) 0.013(2) F23' 0.121(4) 0.060(2) 0.055(2) -0.0054(16) 0.023(2) 0.034(2) F24' 0.158(5) 0.060(2) 0.116(4) -0.004(3) -0.090(4) 0.025(3) F10 0.116(3) 0.077(2) 0.110(3) 0.0134(18) 0.062(2) -0.0162(19) F11 0.0532(15) 0.0603(16) 0.154(3) 0.0010(18) 0.0251(18) -0.0118(13) F12 0.0727(19) 0.0607(17) 0.153(3) -0.0357(18) 0.041(2) -0.0265(15) F13 0.0614(15) 0.0500(13) 0.0823(17) 0.0171(12) -0.0039(13) -0.0061(11) F14 0.0737(17) 0.093(2) 0.0636(15) 0.0185(14) -0.0209(14) -0.0503(16) F15 0.0696(16) 0.0758(16) 0.0464(13) 0.0107(11) 0.0129(12) -0.0051(13) F19 0.128(3) 0.159(3) 0.0353(13) 0.0293(16) -0.0250(16) -0.075(3) F20 0.091(2) 0.091(2) 0.0549(15) 0.0081(13) 0.0375(15) -0.0038(17) F21 0.0809(18) 0.0743(18) 0.0589(15) 0.0264(13) 0.0154(14) -0.0057(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O3 2.076(4) . ? Zn1 O2 2.096(4) . ? Zn1 O1 2.117(4) . ? Zn1 Zn2 2.324(2) . ? Zn2 C5 2.270(4) . ? Zn2 C4 2.271(3) . ? Zn2 C1 2.274(3) . ? Zn2 C3 2.274(4) . ? Zn2 C2 2.276(3) . ? C1 C5 1.4221(15) . ? C1 C2 1.4222(15) . ? C1 C6 1.5117(16) . ? C2 C3 1.4220(15) . ? C2 C7 1.5116(16) . ? C3 C4 1.4221(15) . ? C3 C8 1.5116(16) . ? C4 C5 1.4221(15) . ? C4 C9 1.5116(16) . ? C5 C10 1.5118(16) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? O1 C11 1.419(9) . ? O1 C13 1.462(8) . ? O2 C17 1.431(6) . ? O2 C15 1.470(5) . ? O3 C19 1.429(8) . ? O3 C21 1.455(6) . ? C11 C12 1.539(14) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.521(15) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.491(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.497(8) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.476(9) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.535(8) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? Zn1' O3' 2.034(12) . ? Zn1' O2' 2.099(11) . ? Zn1' O1' 2.195(13) . ? Zn1' Zn2' 2.245(8) . ? Zn2' C3' 2.202(10) . ? Zn2' C2' 2.216(10) . ? Zn2' C4' 2.256(11) . ? Zn2' C1' 2.278(10) . ? Zn2' C5' 2.302(12) . ? C1' C2' 1.414(5) . ? C1' C5' 1.415(5) . ? C1' C6' 1.504(5) . ? C2' C3' 1.415(5) . ? C2' C7' 1.504(5) . ? C3' C4' 1.415(5) . ? C3' C8' 1.504(5) . ? C4' C5' 1.415(5) . ? C4' C9' 1.504(5) . ? C5' C10' 1.504(5) . ? C6' H6'1 0.9800 . ? C6' H6'2 0.9800 . ? C6' H6'3 0.9800 . ? C7' H7'1 0.9800 . ? C7' H7'2 0.9800 . ? C7' H7'3 0.9800 . ? C8' H8'1 0.9800 . ? C8' H8'2 0.9800 . ? C8' H8'3 0.9800 . ? C9' H9'1 0.9800 . ? C9' H9'2 0.9800 . ? C9' H9'3 0.9800 . ? C10' H10D 0.9800 . ? C10' H10E 0.9800 . ? C10' H10F 0.9800 . ? O1' C11' 1.468(16) . ? O1' C13' 1.478(16) . ? O2' C17' 1.429(16) . ? O2' C15' 1.454(14) . ? O3' C19' 1.390(15) . ? O3' C21' 1.425(15) . ? C11' C12' 1.52(2) . ? C11' H11C 0.9900 . ? C11' H11D 0.9900 . ? C12' H12D 0.9800 . ? C12' H12E 0.9800 . ? C12' H12F 0.9800 . ? C13' C14' 1.52(2) . ? C13' H13C 0.9900 . ? C13' H13D 0.9900 . ? C14' H14D 0.9800 . ? C14' H14E 0.9800 . ? C14' H14F 0.9800 . ? C15' C16' 1.499(16) . ? C15' H15C 0.9900 . ? C15' H15D 0.9900 . ? C16' H16D 0.9800 . ? C16' H16E 0.9800 . ? C16' H16F 0.9800 . ? C17' C18' 1.477(17) . ? C17' H17C 0.9900 . ? C17' H17D 0.9900 . ? C18' H18D 0.9800 . ? C18' H18E 0.9800 . ? C18' H18F 0.9800 . ? C19' C20' 1.542(18) . ? C19' H19C 0.9900 . ? C19' H19D 0.9900 . ? C20' H20D 0.9800 . ? C20' H20E 0.9800 . ? C20' H20F 0.9800 . ? C21' C22' 1.551(17) . ? C21' H21C 0.9900 . ? C21' H21D 0.9900 . ? C22' H22D 0.9800 . ? C22' H22E 0.9800 . ? C22' H22F 0.9800 . ? B1 C23 1.634(5) . ? B1 C47 1.640(5) . ? B1 C31 1.641(5) . ? B1 C39 1.644(5) . ? C23 C28 1.395(4) . ? C23 C24 1.396(4) . ? C24 C25 1.396(4) . ? C24 H24 0.9500 . ? C25 C26 1.378(5) . ? C25 C29 1.486(5) . ? C26 C27 1.385(5) . ? C26 H26 0.9500 . ? C27 C28 1.396(5) . ? C27 C30 1.493(5) . ? C28 H28 0.9500 . ? C29 F5' 1.212(8) . ? C29 F4' 1.274(11) . ? C29 F5 1.291(5) . ? C29 F4 1.293(5) . ? C29 F6 1.389(6) . ? C29 F6' 1.436(10) . ? C30 F3 1.307(5) . ? C30 F3' 1.318(15) . ? C30 F2' 1.331(15) . ? C30 F1' 1.333(15) . ? C30 F2 1.334(5) . ? C30 F1 1.339(5) . ? C31 C36 1.394(5) . ? C31 C32 1.400(5) . ? C32 C33 1.385(5) . ? C32 H32 0.9500 . ? C33 C34 1.379(6) . ? C33 C37 1.505(6) . ? C34 C35 1.376(6) . ? C34 H34 0.9500 . ? C35 C36 1.400(5) . ? C35 C38 1.496(6) . ? C36 H36 0.9500 . ? C37 F11 1.316(5) . ? C37 F10 1.333(6) . ? C37 F12 1.337(5) . ? C38 F9 1.252(13) . ? C38 F7 1.253(12) . ? C38 F9' 1.292(6) . ? C38 F8 1.295(13) . ? C38 F7' 1.307(6) . ? C38 F8' 1.320(6) . ? C39 C40 1.397(5) . ? C39 C44 1.402(5) . ? C40 C41 1.393(5) . ? C40 H40 0.9500 . ? C41 C42 1.379(5) . ? C41 C45 1.502(5) . ? C42 C43 1.390(5) . ? C42 H42 0.9500 . ? C44 C43 1.388(5) . ? C44 H44 0.9500 . ? C43 C46 1.504(5) . ? C46 F13 1.327(5) . ? C46 F14 1.330(4) . ? C46 F15 1.340(5) . ? C45 F17 1.308(15) . ? C45 F18' 1.322(4) . ? C45 F17' 1.327(4) . ? C45 F18 1.327(16) . ? C45 F16 1.346(16) . ? C45 F16' 1.347(5) . ? C47 C48 1.394(5) . ? C47 C52 1.398(5) . ? C48 C49 1.399(5) . ? C48 H48 0.9500 . ? C49 C50 1.373(6) . ? C49 C53 1.504(5) . ? C50 C51 1.396(5) . ? C50 H50 0.9500 . ? C51 C52 1.390(5) . ? C51 C54 1.489(5) . ? C52 H52 0.9500 . ? C53 F21 1.325(6) . ? C53 F19 1.332(5) . ? C53 F20 1.336(6) . ? C54 F24' 1.251(12) . ? C54 F23' 1.271(11) . ? C54 F24 1.293(5) . ? C54 F22' 1.295(11) . ? C54 F23 1.317(5) . ? C54 F22 1.330(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 O3 Zn1 O2 99.05(15) . . ? O3 Zn1 O1 95.2(2) . . ? O2 Zn1 O1 91.45(19) . . ? O3 Zn1 Zn2 121.71(14) . . ? O2 Zn1 Zn2 120.54(12) . . ? O1 Zn1 Zn2 121.99(15) . . ? C5 Zn2 C4 36.50(6) . . ? C5 Zn2 C1 36.48(6) . . ? C4 Zn2 C1 60.84(10) . . ? C5 Zn2 C3 60.83(10) . . ? C4 Zn2 C3 36.47(6) . . ? C1 Zn2 C3 60.79(10) . . ? C5 Zn2 C2 60.81(10) . . ? C4 Zn2 C2 60.80(10) . . ? C1 Zn2 C2 36.43(6) . . ? C3 Zn2 C2 36.42(6) . . ? C5 Zn2 Zn1 155.83(11) . . ? C4 Zn2 Zn1 144.75(12) . . ? C1 Zn2 Zn1 154.22(12) . . ? C3 Zn2 Zn1 138.24(12) . . ? C2 Zn2 Zn1 142.91(11) . . ? C5 C1 C2 108.0 . . ? C5 C1 C6 126.0 . . ? C2 C1 C6 126.0 . . ? C5 C1 Zn2 71.63(10) . . ? C2 C1 Zn2 71.88(12) . . ? C6 C1 Zn2 122.17(10) . . ? C3 C2 C1 108.0 . . ? C3 C2 C7 126.0 . . ? C1 C2 C7 126.0 . . ? C3 C2 Zn2 71.73(10) . . ? C1 C2 Zn2 71.69(12) . . ? C7 C2 Zn2 122.28(10) . . ? C2 C3 C4 108.0 . . ? C2 C3 C8 126.0 . . ? C4 C3 C8 126.0 . . ? C2 C3 Zn2 71.85(10) . . ? C4 C3 Zn2 71.63(11) . . ? C8 C3 Zn2 122.21(11) . . ? C5 C4 C3 108.0 . . ? C5 C4 C9 126.0 . . ? C3 C4 C9 126.0 . . ? C5 C4 Zn2 71.72(11) . . ? C3 C4 Zn2 71.90(11) . . ? C9 C4 Zn2 122.07(10) . . ? C1 C5 C4 108.0 . . ? C1 C5 C10 126.0 . . ? C4 C5 C10 126.0 . . ? C1 C5 Zn2 71.89(10) . . ? C4 C5 Zn2 71.78(11) . . ? C10 C5 Zn2 122.05(11) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C11 O1 C13 115.0(6) . . ? C11 O1 Zn1 123.3(5) . . ? C13 O1 Zn1 117.9(5) . . ? C17 O2 C15 113.5(4) . . ? C17 O2 Zn1 113.5(3) . . ? C15 O2 Zn1 117.4(3) . . ? C19 O3 C21 114.1(5) . . ? C19 O3 Zn1 129.6(4) . . ? C21 O3 Zn1 113.3(4) . . ? O1 C11 C12 110.8(9) . . ? O1 C11 H11A 109.5 . . ? C12 C11 H11A 109.5 . . ? O1 C11 H11B 109.5 . . ? C12 C11 H11B 109.5 . . ? H11A C11 H11B 108.1 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O1 C13 C14 110.7(8) . . ? O1 C13 H13A 109.5 . . ? C14 C13 H13A 109.5 . . ? O1 C13 H13B 109.5 . . ? C14 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O2 C15 C16 113.7(4) . . ? O2 C15 H15A 108.8 . . ? C16 C15 H15A 108.8 . . ? O2 C15 H15B 108.8 . . ? C16 C15 H15B 108.8 . . ? H15A C15 H15B 107.7 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O2 C17 C18 114.8(6) . . ? O2 C17 H17A 108.6 . . ? C18 C17 H17A 108.6 . . ? O2 C17 H17B 108.6 . . ? C18 C17 H17B 108.6 . . ? H17A C17 H17B 107.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O3 C19 C20 119.4(7) . . ? O3 C19 H19A 107.5 . . ? C20 C19 H19A 107.5 . . ? O3 C19 H19B 107.5 . . ? C20 C19 H19B 107.5 . . ? H19A C19 H19B 107.0 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O3 C21 C22 109.5(5) . . ? O3 C21 H21A 109.8 . . ? C22 C21 H21A 109.8 . . ? O3 C21 H21B 109.8 . . ? C22 C21 H21B 109.8 . . ? H21A C21 H21B 108.2 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O3' Zn1' O2' 100.9(6) . . ? O3' Zn1' O1' 89.9(8) . . ? O2' Zn1' O1' 90.5(7) . . ? O3' Zn1' Zn2' 131.1(5) . . ? O2' Zn1' Zn2' 121.6(5) . . ? O1' Zn1' Zn2' 111.1(6) . . ? C3' Zn2' C2' 37.35(19) . . ? C3' Zn2' Zn1' 159.0(4) . . ? C2' Zn2' Zn1' 157.9(4) . . ? C3' Zn2' C4' 36.98(19) . . ? C2' Zn2' C4' 61.6(3) . . ? Zn1' Zn2' C4' 140.3(4) . . ? C3' Zn2' C1' 61.4(3) . . ? C2' Zn2' C1' 36.65(18) . . ? Zn1' Zn2' C1' 139.5(4) . . ? C4' Zn2' C1' 60.6(3) . . ? C3' Zn2' C5' 61.0(3) . . ? C2' Zn2' C5' 60.8(3) . . ? Zn1' Zn2' C5' 131.9(3) . . ? C4' Zn2' C5' 36.1(2) . . ? C1' Zn2' C5' 35.97(18) . . ? C2' C1' C5' 108.0 . . ? C2' C1' C6' 126.0 . . ? C5' C1' C6' 126.0 . . ? C2' C1' Zn2' 69.3(3) . . ? C5' C1' Zn2' 72.9(4) . . ? C6' C1' Zn2' 123.4(3) . . ? C1' C2' C3' 108.0 . . ? C1' C2' C7' 126.0 . . ? C3' C2' C7' 126.0 . . ? C1' C2' Zn2' 74.1(3) . . ? C3' C2' Zn2' 70.8(3) . . ? C7' C2' Zn2' 120.9(4) . . ? C4' C3' C2' 108.0 . . ? C4' C3' C8' 126.0 . . ? C2' C3' C8' 126.0 . . ? C4' C3' Zn2' 73.6(4) . . ? C2' C3' Zn2' 71.9(3) . . ? C8' C3' Zn2' 120.3(3) . . ? C3' C4' C5' 108.0 . . ? C3' C4' C9' 126.0 . . ? C5' C4' C9' 126.0 . . ? C3' C4' Zn2' 69.4(4) . . ? C5' C4' Zn2' 73.7(3) . . ? C9' C4' Zn2' 122.5(3) . . ? C4' C5' C1' 108.0 . . ? C4' C5' C10' 126.0 . . ? C1' C5' C10' 126.0 . . ? C4' C5' Zn2' 70.1(3) . . ? C1' C5' Zn2' 71.1(3) . . ? C10' C5' Zn2' 124.4(3) . . ? C1' C6' H6'1 109.5 . . ? C1' C6' H6'2 109.5 . . ? H6'1 C6' H6'2 109.5 . . ? C1' C6' H6'3 109.5 . . ? H6'1 C6' H6'3 109.5 . . ? H6'2 C6' H6'3 109.5 . . ? C2' C7' H7'1 109.5 . . ? C2' C7' H7'2 109.5 . . ? H7'1 C7' H7'2 109.5 . . ? C2' C7' H7'3 109.5 . . ? H7'1 C7' H7'3 109.5 . . ? H7'2 C7' H7'3 109.5 . . ? C3' C8' H8'1 109.5 . . ? C3' C8' H8'2 109.5 . . ? H8'1 C8' H8'2 109.5 . . ? C3' C8' H8'3 109.5 . . ? H8'1 C8' H8'3 109.5 . . ? H8'2 C8' H8'3 109.5 . . ? C4' C9' H9'1 109.5 . . ? C4' C9' H9'2 109.5 . . ? H9'1 C9' H9'2 109.5 . . ? C4' C9' H9'3 109.5 . . ? H9'1 C9' H9'3 109.5 . . ? H9'2 C9' H9'3 109.5 . . ? C5' C10' H10D 109.5 . . ? C5' C10' H10E 109.5 . . ? H10D C10' H10E 109.5 . . ? C5' C10' H10F 109.5 . . ? H10D C10' H10F 109.5 . . ? H10E C10' H10F 109.5 . . ? C11' O1' C13' 107.1(19) . . ? C11' O1' Zn1' 122(2) . . ? C13' O1' Zn1' 114.8(16) . . ? C17' O2' C15' 108.3(16) . . ? C17' O2' Zn1' 114.4(13) . . ? C15' O2' Zn1' 121.7(14) . . ? C19' O3' C21' 126.2(16) . . ? C19' O3' Zn1' 128.6(14) . . ? C21' O3' Zn1' 105.3(12) . . ? O1' C11' C12' 111(2) . . ? O1' C11' H11C 109.4 . . ? C12' C11' H11C 109.4 . . ? O1' C11' H11D 109.4 . . ? C12' C11' H11D 109.4 . . ? H11C C11' H11D 108.0 . . ? C11' C12' H12D 109.5 . . ? C11' C12' H12E 109.5 . . ? H12D C12' H12E 109.5 . . ? C11' C12' H12F 109.5 . . ? H12D C12' H12F 109.5 . . ? H12E C12' H12F 109.5 . . ? O1' C13' C14' 110(2) . . ? O1' C13' H13C 109.7 . . ? C14' C13' H13C 109.7 . . ? O1' C13' H13D 109.7 . . ? C14' C13' H13D 109.7 . . ? H13C C13' H13D 108.2 . . ? C13' C14' H14D 109.5 . . ? C13' C14' H14E 109.5 . . ? H14D C14' H14E 109.5 . . ? C13' C14' H14F 109.5 . . ? H14D C14' H14F 109.5 . . ? H14E C14' H14F 109.5 . . ? O2' C15' C16' 112.9(16) . . ? O2' C15' H15C 109.0 . . ? C16' C15' H15C 109.0 . . ? O2' C15' H15D 109.0 . . ? C16' C15' H15D 109.0 . . ? H15C C15' H15D 107.8 . . ? C15' C16' H16D 109.5 . . ? C15' C16' H16E 109.5 . . ? H16D C16' H16E 109.5 . . ? C15' C16' H16F 109.5 . . ? H16D C16' H16F 109.5 . . ? H16E C16' H16F 109.5 . . ? O2' C17' C18' 121(2) . . ? O2' C17' H17C 107.2 . . ? C18' C17' H17C 107.2 . . ? O2' C17' H17D 107.2 . . ? C18' C17' H17D 107.2 . . ? H17C C17' H17D 106.8 . . ? C17' C18' H18D 109.5 . . ? C17' C18' H18E 109.5 . . ? H18D C18' H18E 109.5 . . ? C17' C18' H18F 109.5 . . ? H18D C18' H18F 109.5 . . ? H18E C18' H18F 109.5 . . ? O3' C19' C20' 106.5(18) . . ? O3' C19' H19C 110.4 . . ? C20' C19' H19C 110.4 . . ? O3' C19' H19D 110.4 . . ? C20' C19' H19D 110.4 . . ? H19C C19' H19D 108.6 . . ? C19' C20' H20D 109.5 . . ? C19' C20' H20E 109.5 . . ? H20D C20' H20E 109.5 . . ? C19' C20' H20F 109.5 . . ? H20D C20' H20F 109.5 . . ? H20E C20' H20F 109.5 . . ? O3' C21' C22' 108.1(17) . . ? O3' C21' H21C 110.1 . . ? C22' C21' H21C 110.1 . . ? O3' C21' H21D 110.1 . . ? C22' C21' H21D 110.1 . . ? H21C C21' H21D 108.4 . . ? C21' C22' H22D 109.5 . . ? C21' C22' H22E 109.5 . . ? H22D C22' H22E 109.5 . . ? C21' C22' H22F 109.5 . . ? H22D C22' H22F 109.5 . . ? H22E C22' H22F 109.5 . . ? C23 B1 C47 111.8(3) . . ? C23 B1 C31 104.8(3) . . ? C47 B1 C31 112.4(3) . . ? C23 B1 C39 113.7(3) . . ? C47 B1 C39 103.9(3) . . ? C31 B1 C39 110.5(3) . . ? C28 C23 C24 115.5(3) . . ? C28 C23 B1 122.8(3) . . ? C24 C23 B1 121.4(3) . . ? C25 C24 C23 122.2(3) . . ? C25 C24 H24 118.9 . . ? C23 C24 H24 118.9 . . ? C26 C25 C24 120.9(3) . . ? C26 C25 C29 118.7(3) . . ? C24 C25 C29 120.4(3) . . ? C25 C26 C27 118.3(3) . . ? C25 C26 H26 120.9 . . ? C27 C26 H26 120.9 . . ? C26 C27 C28 120.3(3) . . ? C26 C27 C30 118.4(3) . . ? C28 C27 C30 121.3(3) . . ? C23 C28 C27 122.7(3) . . ? C23 C28 H28 118.7 . . ? C27 C28 H28 118.7 . . ? F5' C29 F4' 117.5(9) . . ? F5' C29 F5 122.8(5) . . ? F4' C29 F5 28.4(7) . . ? F5' C29 F4 47.3(7) . . ? F4' C29 F4 129.4(6) . . ? F5 C29 F4 109.8(4) . . ? F5' C29 F6 55.5(7) . . ? F4' C29 F6 76.8(9) . . ? F5 C29 F6 100.9(5) . . ? F4 C29 F6 101.9(5) . . ? F5' C29 F6' 100.9(9) . . ? F4' C29 F6' 95.8(9) . . ? F5 C29 F6' 67.5(7) . . ? F4 C29 F6' 55.8(7) . . ? F6 C29 F6' 144.2(5) . . ? F5' C29 C25 119.8(5) . . ? F4' C29 C25 112.4(7) . . ? F5 C29 C25 117.2(3) . . ? F4 C29 C25 115.1(4) . . ? F6 C29 C25 109.8(4) . . ? F6' C29 C25 105.4(5) . . ? F3 C30 F3' 125.3(16) . . ? F3 C30 F2' 64(2) . . ? F3' C30 F2' 104.3(19) . . ? F3 C30 F1' 44(2) . . ? F3' C30 F1' 103.4(19) . . ? F2' C30 F1' 105.7(19) . . ? F3 C30 F2 107.5(4) . . ? F3' C30 F2 39(2) . . ? F2' C30 F2 132.2(15) . . ? F1' C30 F2 69(2) . . ? F3 C30 F1 107.3(4) . . ? F3' C30 F1 65(2) . . ? F2' C30 F1 47(2) . . ? F1' C30 F1 138.0(16) . . ? F2 C30 F1 103.6(4) . . ? F3 C30 C27 113.7(3) . . ? F3' C30 C27 119.4(15) . . ? F2' C30 C27 113.6(15) . . ? F1' C30 C27 109.1(15) . . ? F2 C30 C27 112.6(3) . . ? F1 C30 C27 111.5(4) . . ? C36 C31 C32 115.8(3) . . ? C36 C31 B1 121.9(3) . . ? C32 C31 B1 122.2(3) . . ? C33 C32 C31 122.5(3) . . ? C33 C32 H32 118.8 . . ? C31 C32 H32 118.8 . . ? C34 C33 C32 120.9(4) . . ? C34 C33 C37 119.8(4) . . ? C32 C33 C37 119.2(4) . . ? C35 C34 C33 118.0(4) . . ? C35 C34 H34 121.0 . . ? C33 C34 H34 121.0 . . ? C34 C35 C36 121.3(3) . . ? C34 C35 C38 119.1(4) . . ? C36 C35 C38 119.6(4) . . ? C31 C36 C35 121.5(3) . . ? C31 C36 H36 119.2 . . ? C35 C36 H36 119.2 . . ? F11 C37 F10 103.7(4) . . ? F11 C37 F12 109.2(4) . . ? F10 C37 F12 105.2(4) . . ? F11 C37 C33 114.0(4) . . ? F10 C37 C33 112.3(4) . . ? F12 C37 C33 111.8(4) . . ? F9 C38 F7 114.7(14) . . ? F9 C38 F9' 133.1(8) . . ? F7 C38 F9' 45.3(15) . . ? F9 C38 F8 107.1(16) . . ? F7 C38 F8 102.4(16) . . ? F9' C38 F8 58.0(18) . . ? F9 C38 F7' 53.1(13) . . ? F7 C38 F7' 131.3(10) . . ? F9' C38 F7' 104.0(5) . . ? F8 C38 F7' 55.1(18) . . ? F9 C38 F8' 57.7(12) . . ? F7 C38 F8' 62.4(14) . . ? F9' C38 F8' 103.5(5) . . ? F8 C38 F8' 140.6(9) . . ? F7' C38 F8' 105.7(6) . . ? F9 C38 C35 112.3(8) . . ? F7 C38 C35 112.0(9) . . ? F9' C38 C35 114.5(4) . . ? F8 C38 C35 107.3(9) . . ? F7' C38 C35 115.8(4) . . ? F8' C38 C35 112.1(4) . . ? C40 C39 C44 116.0(3) . . ? C40 C39 B1 119.3(3) . . ? C44 C39 B1 124.5(3) . . ? C41 C40 C39 122.2(3) . . ? C41 C40 H40 118.9 . . ? C39 C40 H40 118.9 . . ? C42 C41 C40 120.5(3) . . ? C42 C41 C45 121.8(3) . . ? C40 C41 C45 117.6(3) . . ? C41 C42 C43 118.6(3) . . ? C41 C42 H42 120.7 . . ? C43 C42 H42 120.7 . . ? C43 C44 C39 122.1(3) . . ? C43 C44 H44 119.0 . . ? C39 C44 H44 119.0 . . ? C44 C43 C42 120.5(3) . . ? C44 C43 C46 118.0(3) . . ? C42 C43 C46 121.4(3) . . ? F13 C46 F14 107.0(3) . . ? F13 C46 F15 105.4(3) . . ? F14 C46 F15 106.9(3) . . ? F13 C46 C43 112.3(3) . . ? F14 C46 C43 112.7(3) . . ? F15 C46 C43 112.1(3) . . ? F17 C45 F18' 82(2) . . ? F17 C45 F17' 119(2) . . ? F18' C45 F17' 106.8(4) . . ? F17 C45 F18 111(2) . . ? F18' C45 F18 114(3) . . ? F17' C45 F18 11(3) . . ? F17 C45 F16 105.2(19) . . ? F18' C45 F16 22.9(19) . . ? F17' C45 F16 95(2) . . ? F18 C45 F16 105(2) . . ? F17 C45 F16' 25(2) . . ? F18' C45 F16' 106.1(3) . . ? F17' C45 F16' 105.1(4) . . ? F18 C45 F16' 95(3) . . ? F16 C45 F16' 129(2) . . ? F17 C45 C41 118(2) . . ? F18' C45 C41 113.2(3) . . ? F17' C45 C41 112.4(3) . . ? F18 C45 C41 114(3) . . ? F16 C45 C41 101(2) . . ? F16' C45 C41 112.7(3) . . ? C48 C47 C52 115.8(3) . . ? C48 C47 B1 123.7(3) . . ? C52 C47 B1 120.3(3) . . ? C47 C48 C49 122.0(3) . . ? C47 C48 H48 119.0 . . ? C49 C48 H48 119.0 . . ? C50 C49 C48 121.3(3) . . ? C50 C49 C53 119.5(4) . . ? C48 C49 C53 119.1(4) . . ? C49 C50 C51 117.9(3) . . ? C49 C50 H50 121.1 . . ? C51 C50 H50 121.1 . . ? C52 C51 C50 120.6(3) . . ? C52 C51 C54 120.0(3) . . ? C50 C51 C54 119.4(3) . . ? C51 C52 C47 122.4(3) . . ? C51 C52 H52 118.8 . . ? C47 C52 H52 118.8 . . ? F21 C53 F19 107.1(4) . . ? F21 C53 F20 106.4(3) . . ? F19 C53 F20 105.9(4) . . ? F21 C53 C49 113.7(3) . . ? F19 C53 C49 111.0(3) . . ? F20 C53 C49 112.2(4) . . ? F24' C54 F23' 104.7(11) . . ? F24' C54 F24 131.3(7) . . ? F23' C54 F24 40.4(8) . . ? F24' C54 F22' 107.3(12) . . ? F23' C54 F22' 107.6(12) . . ? F24 C54 F22' 70.5(12) . . ? F24' C54 F23 63.5(12) . . ? F23' C54 F23 128.3(7) . . ? F24 C54 F23 107.5(5) . . ? F22' C54 F23 45.2(11) . . ? F24' C54 F22 43.8(10) . . ? F23' C54 F22 65.3(9) . . ? F24 C54 F22 103.1(5) . . ? F22' C54 F22 136.4(7) . . ? F23 C54 F22 103.1(4) . . ? F24' C54 C51 112.7(7) . . ? F23' C54 C51 115.4(7) . . ? F24 C54 C51 113.8(4) . . ? F22' C54 C51 108.7(7) . . ? F23 C54 C51 115.2(3) . . ? F22 C54 C51 112.9(3) . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 74.12 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.867 _refine_diff_density_min -0.462 _refine_diff_density_rms 0.074 _database_code_depnum_ccdc_archive 'CCDC 928867'