[Fe2(m-O2CArTol)3(O2CArTol)(2-MeSpy)2] (4) data_pm _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C98 H93 Cl3 Fe2 N O8 S' _chemical_formula_weight 1662.84 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinc _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.0032(6) _cell_length_b 26.3878(12) _cell_length_c 24.6935(12) _cell_angle_alpha 90.00 _cell_angle_beta 95.8440(10) _cell_angle_gamma 90.00 _cell_volume 8428.9(7) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.310 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3484 _exptl_absorpt_coefficient_mu 0.523 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.803952 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 72962 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0453 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 27.10 _reflns_number_total 18576 _reflns_number_gt 15439 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0663P)^2^+9.6044P] 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 18576 _refine_ls_number_parameters 1279 _refine_ls_number_restraints 1277 _refine_ls_R_factor_all 0.0941 _refine_ls_R_factor_gt 0.0773 _refine_ls_wR_factor_ref 0.1767 _refine_ls_wR_factor_gt 0.1679 _refine_ls_goodness_of_fit_ref 1.196 _refine_ls_restrained_S_all 1.210 _refine_ls_shift/su_max 0.178 _refine_ls_shift/su_mean 0.002 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 Fe1 Fe 0.20243(3) 0.425421(17) 0.185308(18) 0.02109(11) Uani 1 1 d . . . Fe2 Fe 0.31371(4) 0.321697(18) 0.231698(18) 0.02511(12) Uani 1 1 d . A . N1 N 0.4078(2) 0.26584(11) 0.26970(12) 0.0307(6) Uani 1 1 d . . . O1 O 0.05169(17) 0.45047(9) 0.21452(9) 0.0271(5) Uani 1 1 d . A . O2 O 0.12750(17) 0.48780(9) 0.15017(9) 0.0284(5) Uani 1 1 d . A . O4 O 0.22797(18) 0.29258(9) 0.16857(9) 0.0305(5) Uani 1 1 d . . . O3 O 0.12736(17) 0.36068(9) 0.15689(10) 0.0290(5) Uani 1 1 d . A . O6 O 0.42796(17) 0.35700(9) 0.19561(9) 0.0265(5) Uani 1 1 d . . . O5 O 0.32632(16) 0.41006(8) 0.14448(9) 0.0238(5) Uani 1 1 d . A . S1 S 0.22239(7) 0.24361(4) 0.29482(4) 0.0410(2) Uani 1 1 d . . . C1 C 0.3583(3) 0.23497(14) 0.30168(14) 0.0319(8) Uani 1 1 d . A . C2 C 0.4103(3) 0.19926(16) 0.33508(16) 0.0420(9) Uani 1 1 d . . . H2A H 0.3739 0.1783 0.3579 0.050 Uiso 1 1 calc R A . C3 C 0.5154(3) 0.19468(17) 0.33465(18) 0.0479(11) Uani 1 1 d . A . H3A H 0.5528 0.1702 0.3570 0.057 Uiso 1 1 calc R . . C4 C 0.5664(3) 0.22618(17) 0.30114(17) 0.0452(10) Uani 1 1 d . . . H4A H 0.6392 0.2238 0.3004 0.054 Uiso 1 1 calc R A . C5 C 0.5099(3) 0.26081(15) 0.26922(15) 0.0372(9) Uani 1 1 d . A . H5A H 0.5447 0.2820 0.2459 0.045 Uiso 1 1 calc R . . C6 C 0.2035(4) 0.2696(2) 0.36061(18) 0.0644(15) Uani 1 1 d . A . H6A H 0.1298 0.2762 0.3624 0.097 Uiso 1 1 calc R . . H6B H 0.2424 0.3013 0.3661 0.097 Uiso 1 1 calc R . . H6C H 0.2281 0.2453 0.3891 0.097 Uiso 1 1 calc R . . C7 C 0.0533(2) 0.48457(12) 0.17974(13) 0.0242(7) Uani 1 1 d . A . C8 C -0.0319(3) 0.52348(12) 0.17230(15) 0.0287(7) Uani 1 1 d . . . C9 C -0.1002(3) 0.52293(13) 0.12431(15) 0.0319(8) Uani 1 1 d . A . C10 C -0.1766(3) 0.56045(16) 0.1182(2) 0.0511(11) Uani 1 1 d . . . H10A H -0.2245 0.5605 0.0865 0.061 Uiso 1 1 calc R A . C11 C -0.1837(4) 0.59675(19) 0.1567(2) 0.0690(15) Uani 1 1 d . A . H11A H -0.2352 0.6223 0.1511 0.083 Uiso 1 1 calc R . . C12 C -0.1167(4) 0.59688(17) 0.2038(2) 0.0577(13) Uani 1 1 d . . . H12A H -0.1224 0.6226 0.2303 0.069 Uiso 1 1 calc R A . C13 C -0.0409(3) 0.55967(14) 0.21287(17) 0.0389(9) Uani 1 1 d . A . C14 C 0.0267(3) 0.56159(14) 0.26508(17) 0.0390(9) Uani 1 1 d . . . C15 C 0.1332(3) 0.55477(14) 0.26916(16) 0.0374(9) Uani 1 1 d . A . H15A H 0.1650 0.5457 0.2376 0.045 Uiso 1 1 calc R . . C16 C 0.1935(4) 0.56088(17) 0.31776(18) 0.0495(11) Uani 1 1 d . . . H16A H 0.2661 0.5559 0.3192 0.059 Uiso 1 1 calc R A . C17 C 0.1497(5) 0.5743(2) 0.3650(2) 0.0649(15) Uani 1 1 d . A . C18 C 0.0433(5) 0.5793(2) 0.3613(2) 0.0681(15) Uani 1 1 d . . . H18A H 0.0111 0.5878 0.3930 0.082 Uiso 1 1 calc R A . C19 C -0.0169(4) 0.57243(17) 0.3130(2) 0.0552(12) Uani 1 1 d . A . H19A H -0.0899 0.5751 0.3122 0.066 Uiso 1 1 calc R . . C20 C 0.2171(6) 0.5835(3) 0.4178(2) 0.105(3) Uani 1 1 d . . . H20A H 0.1983 0.6160 0.4334 0.157 Uiso 1 1 calc R A . H20B H 0.2898 0.5844 0.4106 0.157 Uiso 1 1 calc R . . H20C H 0.2067 0.5562 0.4435 0.157 Uiso 1 1 calc R . . C21 C -0.0965(2) 0.48433(14) 0.08115(15) 0.0298(7) Uani 1 1 d . . . C22 C -0.0774(2) 0.43333(13) 0.09266(14) 0.0281(7) Uani 1 1 d . A . H22A H -0.0679 0.4223 0.1294 0.034 Uiso 1 1 calc R . . C23 C -0.0721(3) 0.39871(15) 0.05113(15) 0.0340(8) Uani 1 1 d . . . H23A H -0.0587 0.3641 0.0600 0.041 Uiso 1 1 calc R A . C24 C -0.0859(3) 0.41307(17) -0.00305(15) 0.0398(9) Uani 1 1 d . A . C25 C -0.1104(3) 0.46362(17) -0.01446(16) 0.0423(10) Uani 1 1 d . . . H25A H -0.1240 0.4742 -0.0513 0.051 Uiso 1 1 calc R A . C26 C -0.1152(3) 0.49828(16) 0.02643(16) 0.0372(9) Uani 1 1 d . A . H26A H -0.1317 0.5325 0.0174 0.045 Uiso 1 1 calc R . . C27 C -0.0703(4) 0.3758(2) -0.04764(18) 0.0608(13) Uani 1 1 d . . . H27A H 0.0000 0.3620 -0.0421 0.091 Uiso 1 1 calc R A . H27B H -0.0804 0.3929 -0.0830 0.091 Uiso 1 1 calc R . . H27C H -0.1204 0.3481 -0.0468 0.091 Uiso 1 1 calc R . . C28 C 0.1487(2) 0.31572(13) 0.14708(13) 0.0242(7) Uani 1 1 d . A . C29 C 0.0763(2) 0.28579(12) 0.10760(13) 0.0248(7) Uani 1 1 d . . . C30 C -0.0065(3) 0.25944(13) 0.12656(14) 0.0286(7) Uani 1 1 d . A . C31 C -0.0695(3) 0.23035(16) 0.08934(17) 0.0409(9) Uani 1 1 d . . . H31A H -0.1267 0.2126 0.1013 0.049 Uiso 1 1 calc R A . C32 C -0.0502(3) 0.22687(17) 0.03537(17) 0.0474(11) Uani 1 1 d . A . H32A H -0.0941 0.2071 0.0105 0.057 Uiso 1 1 calc R . . C33 C 0.0327(3) 0.25207(16) 0.01786(16) 0.0416(9) Uani 1 1 d . . . H33A H 0.0462 0.2491 -0.0191 0.050 Uiso 1 1 calc R A . C34 C 0.0974(3) 0.28199(13) 0.05318(14) 0.0296(7) Uani 1 1 d . A . C35 C -0.0264(2) 0.25742(14) 0.18464(15) 0.0306(7) Uani 1 1 d . . . C36 C -0.0328(3) 0.30033(15) 0.21670(15) 0.0348(8) Uani 1 1 d . A . H36A H -0.0231 0.3329 0.2017 0.042 Uiso 1 1 calc R . . C37 C -0.0534(3) 0.29584(16) 0.27062(16) 0.0433(10) Uani 1 1 d . . . H37A H -0.0576 0.3256 0.2919 0.052 Uiso 1 1 calc R A . C38 C -0.0678(3) 0.24912(17) 0.29405(16) 0.0431(10) Uani 1 1 d . A . C39 C -0.0614(3) 0.20668(16) 0.26235(17) 0.0438(10) Uani 1 1 d . . . H39A H -0.0708 0.1742 0.2777 0.053 Uiso 1 1 calc R A . C40 C -0.0415(3) 0.21040(15) 0.20858(17) 0.0384(9) Uani 1 1 d . A . H40A H -0.0381 0.1804 0.1875 0.046 Uiso 1 1 calc R . . C41 C -0.0890(5) 0.2445(2) 0.35291(19) 0.0684(15) Uani 1 1 d . . . H41A H -0.1638 0.2441 0.3551 0.103 Uiso 1 1 calc R A . H41B H -0.0584 0.2734 0.3736 0.103 Uiso 1 1 calc R . . H41C H -0.0585 0.2130 0.3682 0.103 Uiso 1 1 calc R . . C42 C 0.1877(3) 0.30757(14) 0.03210(13) 0.0283(7) Uani 1 1 d . . . C43 C 0.2049(3) 0.35939(14) 0.03830(14) 0.0315(8) Uani 1 1 d . A . H43A H 0.1591 0.3793 0.0571 0.038 Uiso 1 1 calc R . . C44 C 0.2882(3) 0.38206(14) 0.01727(13) 0.0310(7) Uani 1 1 d . . . H44A H 0.2996 0.4174 0.0225 0.037 Uiso 1 1 calc R A . C45 C 0.3555(3) 0.35424(15) -0.01131(14) 0.0328(8) Uani 1 1 d . A . C46 C 0.3378(3) 0.30266(15) -0.01718(15) 0.0359(8) Uani 1 1 d . . . H46A H 0.3834 0.2828 -0.0362 0.043 Uiso 1 1 calc R A . C47 C 0.2554(3) 0.27951(15) 0.00394(14) 0.0351(8) Uani 1 1 d . A . H47A H 0.2449 0.2441 -0.0008 0.042 Uiso 1 1 calc R . . C48 C 0.4454(3) 0.37943(16) -0.03435(16) 0.0407(9) Uani 1 1 d . . . H48A H 0.4217 0.3951 -0.0694 0.061 Uiso 1 1 calc R A . H48B H 0.4985 0.3541 -0.0396 0.061 Uiso 1 1 calc R . . H48C H 0.4744 0.4056 -0.0090 0.061 Uiso 1 1 calc R . . C49 C 0.4115(2) 0.38907(12) 0.15822(12) 0.0224(6) Uani 1 1 d . A . C50 C 0.5008(2) 0.40356(13) 0.12638(12) 0.0234(6) Uani 1 1 d . . . C51 C 0.5735(2) 0.36744(13) 0.11296(13) 0.0261(7) Uani 1 1 d . A . C52 C 0.6514(3) 0.38206(15) 0.08128(14) 0.0316(8) Uani 1 1 d . . . H52A H 0.7009 0.3578 0.0723 0.038 Uiso 1 1 calc R A . C53 C 0.6577(3) 0.43126(14) 0.06285(14) 0.0324(8) Uani 1 1 d . A . H53A H 0.7100 0.4405 0.0405 0.039 Uiso 1 1 calc R . . C54 C 0.5879(2) 0.46691(14) 0.07693(13) 0.0282(7) Uani 1 1 d . . . H54A H 0.5935 0.5008 0.0647 0.034 Uiso 1 1 calc R A . C55 C 0.5091(2) 0.45425(13) 0.10879(13) 0.0258(7) Uani 1 1 d . A . C56 C 0.5734(3) 0.31314(13) 0.12920(14) 0.0286(7) Uani 1 1 d . . . C57 C 0.4887(3) 0.28170(14) 0.11692(14) 0.0316(8) Uani 1 1 d . A . H57A H 0.4259 0.2954 0.0999 0.038 Uiso 1 1 calc R . . C58 C 0.4949(3) 0.23066(15) 0.12918(16) 0.0398(9) Uani 1 1 d . . . H58A H 0.4360 0.2098 0.1203 0.048 Uiso 1 1 calc R A . C59 C 0.5847(3) 0.20915(16) 0.15413(17) 0.0445(10) Uani 1 1 d . A . C60 C 0.6693(3) 0.24011(17) 0.16607(17) 0.0471(11) Uani 1 1 d . . . H60A H 0.7317 0.2261 0.1830 0.057 Uiso 1 1 calc R A . C61 C 0.6648(3) 0.29130(16) 0.15378(16) 0.0396(9) Uani 1 1 d . A . H61A H 0.7243 0.3119 0.1621 0.048 Uiso 1 1 calc R . . C62 C 0.5887(5) 0.15345(18) 0.1682(2) 0.0713(16) Uani 1 1 d . . . H62A H 0.5602 0.1337 0.1366 0.107 Uiso 1 1 calc R A . H62B H 0.5479 0.1472 0.1988 0.107 Uiso 1 1 calc R . . H62C H 0.6606 0.1433 0.1784 0.107 Uiso 1 1 calc R . . C63 C 0.4423(2) 0.49636(13) 0.12514(13) 0.0254(7) Uani 1 1 d . . . C64 C 0.4339(3) 0.50701(13) 0.17934(14) 0.0302(7) Uani 1 1 d . A . H64A H 0.4682 0.4861 0.2068 0.036 Uiso 1 1 calc R . . C65 C 0.3761(3) 0.54793(14) 0.19388(14) 0.0325(8) Uani 1 1 d . . . H65A H 0.3718 0.5548 0.2314 0.039 Uiso 1 1 calc R A . C66 C 0.3244(3) 0.57917(13) 0.15509(15) 0.0298(7) Uani 1 1 d . A . C67 C 0.3340(3) 0.56837(13) 0.10067(14) 0.0305(7) Uani 1 1 d . . . H67A H 0.2996 0.5893 0.0732 0.037 Uiso 1 1 calc R A . C68 C 0.3922(3) 0.52803(13) 0.08587(14) 0.0296(7) Uani 1 1 d . A . H68A H 0.3982 0.5218 0.0484 0.035 Uiso 1 1 calc R . . C69 C 0.2569(3) 0.62195(15) 0.17087(17) 0.0389(9) Uani 1 1 d . . . H69A H 0.1848 0.6105 0.1685 0.058 Uiso 1 1 calc R A . H69B H 0.2626 0.6506 0.1461 0.058 Uiso 1 1 calc R . . H69C H 0.2792 0.6326 0.2082 0.058 Uiso 1 1 calc R . . O7 O 0.2875(15) 0.4427(6) 0.2561(4) 0.0275(15) Uani 0.493(5) 1 d PDU A 1 O8 O 0.3042(12) 0.3681(4) 0.2982(5) 0.0296(13) Uani 0.493(5) 1 d PDU A 1 C70 C 0.3039(13) 0.4160(4) 0.2980(4) 0.0287(10) Uani 0.493(5) 1 d PDU A 1 C71 C 0.3352(6) 0.4422(3) 0.3517(3) 0.0328(10) Uani 0.493(5) 1 d PDU A 1 C72 C 0.4327(6) 0.4653(3) 0.3603(3) 0.0367(11) Uani 0.493(5) 1 d PDU A 1 C73 C 0.4602(6) 0.4902(4) 0.4102(3) 0.0408(12) Uani 0.493(5) 1 d PDU A 1 H73 H 0.5255 0.5064 0.4165 0.049 Uiso 0.493(5) 1 calc PR A 1 C74 C 0.3929(6) 0.4909(4) 0.4499(3) 0.0438(12) Uani 0.493(5) 1 d PDU A 1 H74 H 0.4123 0.5076 0.4835 0.053 Uiso 0.493(5) 1 calc PR A 1 C75 C 0.2989(6) 0.4680(4) 0.4412(3) 0.0397(12) Uani 0.493(5) 1 d PDU A 1 H75 H 0.2529 0.4697 0.4687 0.048 Uiso 0.493(5) 1 calc PR A 1 C76 C 0.2677(6) 0.4415(3) 0.3920(3) 0.0344(11) Uani 0.493(5) 1 d PDU A 1 C77 C 0.5149(6) 0.4613(4) 0.3224(3) 0.0348(12) Uani 0.493(5) 1 d PDU A 1 C78 C 0.5404(11) 0.4160(4) 0.2996(6) 0.0342(13) Uani 0.493(5) 1 d PDU A 1 H78 H 0.5035 0.3862 0.3071 0.041 Uiso 0.493(5) 1 calc PR A 1 C79 C 0.6194(13) 0.4133(5) 0.2657(7) 0.0360(14) Uani 0.493(5) 1 d PDU A 1 H79 H 0.6351 0.3817 0.2498 0.043 Uiso 0.493(5) 1 calc PR A 1 C80 C 0.6754(12) 0.4562(5) 0.2548(7) 0.0379(15) Uani 0.493(5) 1 d PDU A 1 C81 C 0.6497(9) 0.5014(5) 0.2779(5) 0.0400(15) Uani 0.493(5) 1 d PDU A 1 H81 H 0.6875 0.5311 0.2708 0.048 Uiso 0.493(5) 1 calc PR A 1 C82 C 0.5706(8) 0.5047(4) 0.3109(4) 0.0382(15) Uani 0.493(5) 1 d PDU A 1 H82 H 0.5538 0.5365 0.3258 0.046 Uiso 0.493(5) 1 calc PR A 1 C83 C 0.7561(13) 0.4551(7) 0.2151(7) 0.047(3) Uani 0.493(5) 1 d PDU A 1 H83A H 0.7457 0.4251 0.1917 0.071 Uiso 0.493(5) 1 calc PR A 1 H83B H 0.8251 0.4537 0.2351 0.071 Uiso 0.493(5) 1 calc PR A 1 H83C H 0.7501 0.4857 0.1925 0.071 Uiso 0.493(5) 1 calc PR A 1 C84 C 0.1595(6) 0.4240(3) 0.3863(4) 0.0354(11) Uani 0.493(5) 1 d PDU A 1 C85 C 0.0883(8) 0.4361(8) 0.3434(6) 0.0336(12) Uani 0.493(5) 1 d PDU A 1 H85 H 0.1103 0.4529 0.3126 0.040 Uiso 0.493(5) 1 calc PR A 1 C86 C -0.0150(8) 0.4240(7) 0.3443(5) 0.0354(14) Uani 0.493(5) 1 d PDU A 1 H86 H -0.0638 0.4360 0.3159 0.042 Uiso 0.493(5) 1 calc PR A 1 C87 C -0.0490(8) 0.3948(6) 0.3860(4) 0.0370(14) Uani 0.493(5) 1 d PDU A 1 C88 C 0.0241(8) 0.3789(4) 0.4272(4) 0.0370(14) Uani 0.493(5) 1 d PDU A 1 H88 H 0.0033 0.3584 0.4558 0.044 Uiso 0.493(5) 1 calc PR A 1 C89 C 0.1270(7) 0.3925(4) 0.4276(4) 0.0361(13) Uani 0.493(5) 1 d PDU A 1 H89 H 0.1761 0.3805 0.4558 0.043 Uiso 0.493(5) 1 calc PR A 1 C90 C -0.1628(8) 0.3841(7) 0.3874(5) 0.046(2) Uani 0.493(5) 1 d PDU A 1 H90A H -0.1751 0.3475 0.3844 0.069 Uiso 0.493(5) 1 calc PR A 1 H90B H -0.2023 0.4015 0.3570 0.069 Uiso 0.493(5) 1 calc PR A 1 H90C H -0.1850 0.3965 0.4218 0.069 Uiso 0.493(5) 1 calc PR A 1 O7A O 0.2773(14) 0.4440(6) 0.2607(4) 0.0264(15) Uani 0.507(5) 1 d PDU A 2 O8A O 0.2913(12) 0.3646(4) 0.2911(5) 0.0278(13) Uani 0.507(5) 1 d PDU A 2 C70A C 0.3035(13) 0.4120(4) 0.2969(4) 0.0284(9) Uani 0.507(5) 1 d PDU A 2 C71A C 0.3413(6) 0.4293(3) 0.3539(3) 0.0328(10) Uani 0.507(5) 1 d PDU A 2 C72A C 0.4428(6) 0.4472(3) 0.3656(3) 0.0361(11) Uani 0.507(5) 1 d PDU A 2 C73A C 0.4772(6) 0.4596(4) 0.4199(3) 0.0416(12) Uani 0.507(5) 1 d PDU A 2 H73A H 0.5469 0.4700 0.4290 0.050 Uiso 0.507(5) 1 calc PR A 2 C74A C 0.4110(6) 0.4569(4) 0.4599(3) 0.0437(12) Uani 0.507(5) 1 d PDU A 2 H74A H 0.4345 0.4666 0.4961 0.052 Uiso 0.507(5) 1 calc PR A 2 C75A C 0.3119(6) 0.4405(4) 0.4479(3) 0.0401(12) Uani 0.507(5) 1 d PDU A 2 H75A H 0.2673 0.4388 0.4761 0.048 Uiso 0.507(5) 1 calc PR A 2 C76A C 0.2739(6) 0.4257(3) 0.3942(3) 0.0367(11) Uani 0.507(5) 1 d PDU A 2 C77A C 0.5230(6) 0.4470(3) 0.3263(3) 0.0356(13) Uani 0.507(5) 1 d PDU A 2 C78A C 0.5430(11) 0.4042(4) 0.2976(6) 0.0342(13) Uani 0.507(5) 1 d PDU A 2 H78A H 0.5027 0.3747 0.3013 0.041 Uiso 0.507(5) 1 calc PR A 2 C79A C 0.6204(13) 0.4034(5) 0.2634(7) 0.0356(14) Uani 0.507(5) 1 d PDU A 2 H79A H 0.6334 0.3730 0.2447 0.043 Uiso 0.507(5) 1 calc PR A 2 C80A C 0.6796(12) 0.4460(5) 0.2557(7) 0.0379(15) Uani 0.507(5) 1 d PDU A 2 C81A C 0.6593(8) 0.4894(4) 0.2840(5) 0.0396(15) Uani 0.507(5) 1 d PDU A 2 H81A H 0.6988 0.5191 0.2793 0.048 Uiso 0.507(5) 1 calc PR A 2 C82A C 0.5822(7) 0.4905(4) 0.3192(4) 0.0378(14) Uani 0.507(5) 1 d PDU A 2 H82A H 0.5696 0.5208 0.3383 0.045 Uiso 0.507(5) 1 calc PR A 2 C83A C 0.7657(12) 0.4431(6) 0.2192(7) 0.047(3) Uani 0.507(5) 1 d PDU A 2 H83D H 0.7367 0.4460 0.1811 0.071 Uiso 0.507(5) 1 calc PR A 2 H83E H 0.8017 0.4107 0.2247 0.071 Uiso 0.507(5) 1 calc PR A 2 H83F H 0.8145 0.4709 0.2280 0.071 Uiso 0.507(5) 1 calc PR A 2 C84A C 0.1632(6) 0.4126(3) 0.3854(4) 0.0315(11) Uani 0.507(5) 1 d PDU A 2 C85A C 0.0970(8) 0.4328(8) 0.3439(6) 0.0338(12) Uani 0.507(5) 1 d PDU A 2 H85A H 0.1236 0.4552 0.3186 0.041 Uiso 0.507(5) 1 calc PR A 2 C86A C -0.0075(8) 0.4213(7) 0.3382(5) 0.0348(14) Uani 0.507(5) 1 d PDU A 2 H86A H -0.0505 0.4347 0.3082 0.042 Uiso 0.507(5) 1 calc PR A 2 C87A C -0.0506(7) 0.3904(6) 0.3758(4) 0.0371(14) Uani 0.507(5) 1 d PDU A 2 C88A C 0.0164(7) 0.3683(4) 0.4164(4) 0.0359(13) Uani 0.507(5) 1 d PDU A 2 H88A H -0.0104 0.3457 0.4415 0.043 Uiso 0.507(5) 1 calc PR A 2 C89A C 0.1216(7) 0.3783(4) 0.4212(4) 0.0347(13) Uani 0.507(5) 1 d PDU A 2 H89A H 0.1659 0.3620 0.4488 0.042 Uiso 0.507(5) 1 calc PR A 2 C90A C -0.1652(8) 0.3794(7) 0.3719(5) 0.045(2) Uani 0.507(5) 1 d PDU A 2 H90D H -0.1792 0.3549 0.4000 0.068 Uiso 0.507(5) 1 calc PR A 2 H90E H -0.1877 0.3654 0.3359 0.068 Uiso 0.507(5) 1 calc PR A 2 H90F H -0.2030 0.4109 0.3771 0.068 Uiso 0.507(5) 1 calc PR A 2 C91 C 0.2204(4) 0.1712(2) 0.1502(3) 0.0763(18) Uani 1 1 d D . . H91A H 0.1558 0.1771 0.1673 0.092 Uiso 1 1 calc R . . H91B H 0.2496 0.2047 0.1422 0.092 Uiso 1 1 calc R . . C92 C 0.1953(5) 0.1437(3) 0.0989(3) 0.089(2) Uani 1 1 d D . . H92A H 0.1397 0.1621 0.0766 0.107 Uiso 1 1 calc R . . H92B H 0.1688 0.1097 0.1070 0.107 Uiso 1 1 calc R . . Cl1 Cl 0.30904(13) 0.13915(7) 0.19722(6) 0.0815(4) Uani 1 1 d D . . Cl2 Cl 0.30199(15) 0.13717(8) 0.06149(6) 0.1005(6) Uani 1 1 d D . . Cl3 Cl 0.13790(19) 0.49084(7) 0.55400(8) 0.1126(7) Uani 1 1 d DU . . C93 C 0.0031(10) 0.4876(8) 0.5268(4) 0.104(5) Uani 0.51(3) 1 d PDU . 1 H93A H -0.0200 0.4519 0.5230 0.125 Uiso 0.51(3) 1 calc PR . 1 H93B H -0.0411 0.5055 0.5510 0.125 Uiso 0.51(3) 1 calc PR . 1 C93A C 0.0194(12) 0.5169(5) 0.5222(6) 0.109(5) Uani 0.49(3) 1 d PDU . 2 H93C H -0.0319 0.5198 0.5490 0.131 Uiso 0.49(3) 1 calc PR . 2 H93D H 0.0318 0.5512 0.5077 0.131 Uiso 0.49(3) 1 calc PR . 2 C94 C 0.463(2) 0.3112(10) 0.4161(10) 0.0712(15) Uani 0.307(5) 1 d PDU B 1 H94A H 0.4083 0.3238 0.3893 0.107 Uiso 0.307(5) 1 calc PR B 1 H94B H 0.4393 0.2803 0.4330 0.107 Uiso 0.307(5) 1 calc PR B 1 H94C H 0.5249 0.3036 0.3979 0.107 Uiso 0.307(5) 1 calc PR B 1 C95 C 0.4843(15) 0.3443(7) 0.4521(8) 0.0853(10) Uani 0.307(5) 1 d PDU B 1 H95A H 0.4212 0.3509 0.4702 0.102 Uiso 0.307(5) 1 calc PR B 1 H95B H 0.5019 0.3761 0.4338 0.102 Uiso 0.307(5) 1 calc PR B 1 C96 C 0.5714(15) 0.3322(6) 0.4956(7) 0.0847(10) Uani 0.307(5) 1 d PDU B 1 H96A H 0.6286 0.3552 0.4884 0.102 Uiso 0.307(5) 1 calc PR B 1 H96B H 0.5471 0.3439 0.5302 0.102 Uiso 0.307(5) 1 calc PR B 1 C97 C 0.6211(15) 0.2820(7) 0.5084(7) 0.0808(12) Uani 0.307(5) 1 d PDU B 1 H97A H 0.6882 0.2920 0.5281 0.097 Uiso 0.307(5) 1 calc PR B 1 H97B H 0.5800 0.2689 0.5369 0.097 Uiso 0.307(5) 1 calc PR B 1 C98 C 0.6440(14) 0.2428(6) 0.4854(7) 0.0724(15) Uani 0.307(5) 1 d PDU B 1 H98A H 0.6718 0.2180 0.5126 0.109 Uiso 0.307(5) 1 calc PR B 1 H98B H 0.6963 0.2503 0.4606 0.109 Uiso 0.307(5) 1 calc PR B 1 H98C H 0.5823 0.2288 0.4646 0.109 Uiso 0.307(5) 1 calc PR B 1 C94A C 0.4771(19) 0.3169(15) 0.4211(14) 0.0712(15) Uani 0.266(7) 1 d PDU C 2 H94D H 0.4627 0.3436 0.3939 0.107 Uiso 0.266(7) 1 calc PR C 2 H94E H 0.4334 0.3217 0.4507 0.107 Uiso 0.266(7) 1 calc PR C 2 H94F H 0.4624 0.2837 0.4041 0.107 Uiso 0.266(7) 1 calc PR C 2 C95A C 0.5693(15) 0.3188(8) 0.4395(9) 0.0853(10) Uani 0.266(7) 1 d PDU C 2 H95C H 0.5799 0.3510 0.4598 0.102 Uiso 0.266(7) 1 calc PR C 2 H95D H 0.6109 0.3207 0.4082 0.102 Uiso 0.266(7) 1 calc PR C 2 C96A C 0.6142(17) 0.2763(8) 0.4767(8) 0.0847(10) Uani 0.266(7) 1 d PDU C 2 H96C H 0.6536 0.2923 0.5086 0.102 Uiso 0.266(7) 1 calc PR C 2 H96D H 0.5556 0.2580 0.4902 0.102 Uiso 0.266(7) 1 calc PR C 2 C97A C 0.684(2) 0.2374(10) 0.4542(8) 0.0808(12) Uani 0.266(7) 1 d PDU C 2 H97C H 0.6410 0.2193 0.4249 0.097 Uiso 0.266(7) 1 calc PR C 2 H97D H 0.7364 0.2566 0.4363 0.097 Uiso 0.266(7) 1 calc PR C 2 C98A C 0.7300(16) 0.2054(7) 0.4815(8) 0.0724(15) Uani 0.266(7) 1 d PDU C 2 H98D H 0.7575 0.1801 0.4578 0.109 Uiso 0.266(7) 1 calc PR C 2 H98E H 0.6830 0.1890 0.5047 0.109 Uiso 0.266(7) 1 calc PR C 2 H98F H 0.7872 0.2212 0.5045 0.109 Uiso 0.266(7) 1 calc PR C 2 C94B C 0.4774(12) 0.3174(10) 0.4343(6) 0.0712(15) Uani 0.430(7) 1 d PDU D 3 H94G H 0.4053 0.3257 0.4388 0.107 Uiso 0.430(7) 1 calc PR D 3 H94H H 0.4821 0.2820 0.4229 0.107 Uiso 0.430(7) 1 calc PR D 3 H94I H 0.5021 0.3396 0.4065 0.107 Uiso 0.430(7) 1 calc PR D 3 C95B C 0.5324(10) 0.3239(6) 0.4790(6) 0.0853(10) Uani 0.430(7) 1 d PDU D 3 H95E H 0.4991 0.3054 0.5074 0.102 Uiso 0.430(7) 1 calc PR D 3 H95F H 0.5300 0.3604 0.4881 0.102 Uiso 0.430(7) 1 calc PR D 3 C96B C 0.6454(9) 0.3081(6) 0.4837(6) 0.0847(10) Uani 0.430(7) 1 d PDU D 3 H96E H 0.6859 0.3382 0.4746 0.102 Uiso 0.430(7) 1 calc PR D 3 H96F H 0.6661 0.3003 0.5225 0.102 Uiso 0.430(7) 1 calc PR D 3 C97B C 0.6800(11) 0.2643(5) 0.4507(5) 0.0808(12) Uani 0.430(7) 1 d PDU D 3 H97E H 0.6288 0.2625 0.4183 0.097 Uiso 0.430(7) 1 calc PR D 3 H97F H 0.7454 0.2757 0.4374 0.097 Uiso 0.430(7) 1 calc PR D 3 C98B C 0.6949(14) 0.2217(5) 0.4643(6) 0.0724(15) Uani 0.430(7) 1 d PDU D 3 H98G H 0.7177 0.2022 0.4339 0.109 Uiso 0.430(7) 1 calc PR D 3 H98H H 0.6309 0.2070 0.4751 0.109 Uiso 0.430(7) 1 calc PR D 3 H98I H 0.7486 0.2205 0.4952 0.109 Uiso 0.430(7) 1 calc PR D 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 Fe1 0.0186(2) 0.0231(2) 0.0219(2) -0.00090(18) 0.00375(17) 0.00077(17) Fe2 0.0221(2) 0.0309(3) 0.0222(2) 0.00848(19) 0.00155(18) -0.00060(19) N1 0.0272(15) 0.0358(17) 0.0293(15) 0.0103(12) 0.0044(12) 0.0023(12) O1 0.0290(12) 0.0276(12) 0.0257(12) 0.0034(9) 0.0079(9) 0.0012(10) O2 0.0223(11) 0.0320(13) 0.0320(12) 0.0073(10) 0.0088(9) 0.0025(9) O4 0.0279(12) 0.0316(13) 0.0309(12) 0.0042(10) -0.0028(10) 0.0006(10) O3 0.0253(12) 0.0257(12) 0.0370(13) -0.0068(10) 0.0083(10) -0.0025(9) O6 0.0217(11) 0.0331(13) 0.0254(11) 0.0084(10) 0.0060(9) -0.0013(9) O5 0.0159(10) 0.0305(12) 0.0258(11) 0.0016(9) 0.0059(9) 0.0008(9) S1 0.0273(5) 0.0515(6) 0.0434(5) 0.0181(5) 0.0008(4) -0.0045(4) C1 0.0288(18) 0.0348(19) 0.0317(18) 0.0082(15) 0.0019(14) -0.0012(15) C2 0.043(2) 0.043(2) 0.041(2) 0.0200(18) 0.0065(17) -0.0008(18) C3 0.041(2) 0.051(3) 0.051(2) 0.024(2) 0.0022(19) 0.0149(19) C4 0.030(2) 0.055(3) 0.051(2) 0.016(2) 0.0075(18) 0.0119(18) C5 0.0321(19) 0.043(2) 0.039(2) 0.0125(17) 0.0107(16) 0.0038(16) C6 0.045(3) 0.105(4) 0.045(3) 0.020(3) 0.014(2) 0.018(3) C7 0.0243(16) 0.0239(16) 0.0249(16) -0.0017(13) 0.0045(13) -0.0007(12) C8 0.0237(16) 0.0215(16) 0.043(2) 0.0038(14) 0.0116(14) -0.0006(13) C9 0.0229(17) 0.0268(18) 0.047(2) 0.0079(15) 0.0087(15) 0.0009(13) C10 0.036(2) 0.041(2) 0.074(3) 0.004(2) -0.001(2) 0.0121(18) C11 0.054(3) 0.046(3) 0.105(4) -0.011(3) -0.004(3) 0.031(2) C12 0.057(3) 0.033(2) 0.084(4) -0.017(2) 0.011(3) 0.014(2) C13 0.037(2) 0.0290(19) 0.053(2) -0.0044(17) 0.0160(18) -0.0010(16) C14 0.047(2) 0.0223(18) 0.050(2) -0.0056(16) 0.0182(18) -0.0079(16) C15 0.047(2) 0.0251(18) 0.043(2) -0.0063(16) 0.0163(17) -0.0111(16) C16 0.053(3) 0.049(3) 0.048(2) -0.008(2) 0.011(2) -0.023(2) C17 0.088(4) 0.062(3) 0.045(3) -0.013(2) 0.012(3) -0.034(3) C18 0.085(4) 0.070(3) 0.055(3) -0.021(3) 0.036(3) -0.021(3) C19 0.061(3) 0.048(3) 0.061(3) -0.016(2) 0.027(2) -0.009(2) C20 0.121(6) 0.143(7) 0.050(3) -0.026(4) 0.011(3) -0.067(5) C21 0.0131(15) 0.0366(19) 0.0399(19) 0.0088(15) 0.0035(13) 0.0008(13) C22 0.0183(15) 0.0332(19) 0.0327(18) 0.0046(14) 0.0022(13) 0.0017(13) C23 0.0239(17) 0.039(2) 0.039(2) -0.0015(16) -0.0004(15) 0.0051(15) C24 0.0203(17) 0.066(3) 0.0333(19) -0.0061(18) 0.0020(14) -0.0037(17) C25 0.0224(18) 0.069(3) 0.035(2) 0.015(2) 0.0004(15) -0.0117(18) C26 0.0198(17) 0.047(2) 0.044(2) 0.0166(18) 0.0015(15) -0.0046(15) C27 0.048(3) 0.095(4) 0.038(2) -0.014(2) 0.000(2) 0.004(3) C28 0.0218(16) 0.0307(18) 0.0213(15) 0.0026(13) 0.0086(12) -0.0045(13) C29 0.0242(16) 0.0220(16) 0.0279(16) -0.0026(13) 0.0021(13) 0.0017(12) C30 0.0238(16) 0.0289(18) 0.0342(18) -0.0064(14) 0.0076(14) 0.0006(13) C31 0.0296(19) 0.046(2) 0.048(2) -0.0108(18) 0.0098(17) -0.0131(17) C32 0.038(2) 0.058(3) 0.046(2) -0.025(2) 0.0041(18) -0.0176(19) C33 0.037(2) 0.054(3) 0.034(2) -0.0164(18) 0.0058(16) -0.0113(18) C34 0.0306(18) 0.0292(18) 0.0291(17) -0.0048(14) 0.0038(14) 0.0004(14) C35 0.0186(16) 0.0358(19) 0.0378(19) -0.0014(15) 0.0049(14) -0.0041(14) C36 0.035(2) 0.035(2) 0.0368(19) 0.0020(16) 0.0117(16) -0.0075(15) C37 0.050(2) 0.043(2) 0.039(2) -0.0069(18) 0.0203(18) -0.0125(19) C38 0.040(2) 0.052(3) 0.039(2) 0.0077(19) 0.0115(17) -0.0129(19) C39 0.034(2) 0.045(2) 0.054(2) 0.017(2) 0.0127(18) -0.0047(17) C40 0.0308(19) 0.034(2) 0.052(2) 0.0003(17) 0.0123(17) -0.0024(15) C41 0.085(4) 0.077(4) 0.047(3) 0.011(3) 0.024(3) -0.027(3) C42 0.0276(17) 0.0371(19) 0.0201(15) -0.0035(13) 0.0011(13) -0.0019(14) C43 0.0348(19) 0.036(2) 0.0244(17) -0.0021(14) 0.0053(14) 0.0036(15) C44 0.040(2) 0.0292(18) 0.0236(16) 0.0015(14) 0.0005(14) -0.0010(15) C45 0.0302(18) 0.044(2) 0.0245(17) 0.0024(15) 0.0014(14) -0.0045(15) C46 0.0325(19) 0.042(2) 0.0343(19) -0.0067(16) 0.0105(15) 0.0017(16) C47 0.039(2) 0.034(2) 0.0322(19) -0.0061(15) 0.0073(15) -0.0034(16) C48 0.037(2) 0.051(2) 0.035(2) -0.0016(18) 0.0060(16) -0.0091(18) C49 0.0191(15) 0.0270(16) 0.0218(15) -0.0002(13) 0.0056(12) -0.0040(12) C50 0.0178(15) 0.0328(18) 0.0195(15) 0.0027(13) 0.0010(12) -0.0029(13) C51 0.0158(15) 0.0362(19) 0.0260(16) 0.0039(14) 0.0011(12) -0.0011(13) C52 0.0200(16) 0.044(2) 0.0314(18) 0.0025(15) 0.0067(13) 0.0019(14) C53 0.0224(17) 0.047(2) 0.0288(17) 0.0041(15) 0.0066(13) -0.0083(15) C54 0.0237(16) 0.0344(19) 0.0269(17) 0.0061(14) 0.0053(13) -0.0050(14) C55 0.0218(16) 0.0337(18) 0.0218(15) 0.0009(13) 0.0019(12) -0.0043(13) C56 0.0223(16) 0.0349(19) 0.0298(17) 0.0041(14) 0.0080(13) 0.0060(14) C57 0.0267(18) 0.036(2) 0.0320(18) 0.0025(15) 0.0036(14) 0.0051(14) C58 0.043(2) 0.034(2) 0.043(2) 0.0013(17) 0.0104(17) 0.0022(17) C59 0.048(2) 0.040(2) 0.048(2) 0.0076(18) 0.0177(19) 0.0176(19) C60 0.034(2) 0.058(3) 0.051(2) 0.019(2) 0.0127(18) 0.023(2) C61 0.0223(18) 0.054(2) 0.044(2) 0.0111(18) 0.0090(16) 0.0105(16) C62 0.086(4) 0.042(3) 0.088(4) 0.014(3) 0.023(3) 0.020(3) C63 0.0214(16) 0.0286(17) 0.0266(16) 0.0024(13) 0.0047(12) -0.0069(13) C64 0.0314(18) 0.0324(19) 0.0266(17) 0.0035(14) 0.0024(14) -0.0016(14) C65 0.0354(19) 0.035(2) 0.0274(17) -0.0034(15) 0.0038(14) -0.0068(15) C66 0.0256(17) 0.0264(18) 0.0376(19) 0.0005(14) 0.0042(14) -0.0075(13) C67 0.0279(17) 0.0312(19) 0.0321(18) 0.0056(14) 0.0016(14) -0.0024(14) C68 0.0304(18) 0.0324(19) 0.0266(17) 0.0035(14) 0.0061(14) -0.0045(14) C69 0.036(2) 0.037(2) 0.045(2) -0.0024(17) 0.0078(17) -0.0008(16) O7 0.025(3) 0.039(2) 0.019(2) -0.002(2) 0.007(2) -0.005(2) O8 0.028(3) 0.042(2) 0.019(3) 0.0017(19) 0.002(2) -0.005(2) C70 0.0245(19) 0.043(2) 0.0197(17) -0.0018(16) 0.0062(16) -0.0051(18) C71 0.0314(17) 0.047(2) 0.0202(16) -0.0040(18) 0.0030(15) -0.0032(19) C72 0.0335(19) 0.052(3) 0.0240(18) -0.005(2) -0.0002(16) -0.006(2) C73 0.037(2) 0.058(3) 0.026(2) -0.008(2) -0.0006(18) -0.006(2) C74 0.043(2) 0.061(3) 0.027(2) -0.011(2) 0.0010(19) -0.003(2) C75 0.040(2) 0.056(3) 0.024(2) -0.009(2) 0.0062(18) 0.000(2) C76 0.0347(17) 0.047(3) 0.0222(17) -0.007(2) 0.0063(15) -0.001(2) C77 0.0289(19) 0.049(3) 0.0253(18) -0.001(2) -0.0009(16) -0.005(2) C78 0.026(2) 0.048(4) 0.028(2) 0.001(2) 0.0006(17) -0.009(3) C79 0.027(2) 0.051(4) 0.030(2) -0.002(3) 0.0004(18) -0.007(3) C80 0.028(2) 0.054(4) 0.032(2) 0.005(3) 0.0007(18) -0.010(3) C81 0.033(2) 0.051(4) 0.035(2) 0.007(3) -0.003(2) -0.009(3) C82 0.033(2) 0.049(4) 0.031(3) 0.000(3) -0.005(2) -0.007(3) C83 0.032(4) 0.068(6) 0.043(4) 0.010(4) 0.008(3) -0.010(4) C84 0.0365(17) 0.046(3) 0.0247(18) -0.004(2) 0.0090(16) -0.002(2) C85 0.035(2) 0.042(3) 0.025(2) -0.001(2) 0.0091(18) -0.001(2) C86 0.035(2) 0.045(3) 0.027(2) 0.000(2) 0.008(2) 0.001(2) C87 0.0380(19) 0.048(3) 0.027(3) -0.001(2) 0.012(2) -0.001(2) C88 0.042(2) 0.047(3) 0.024(3) 0.000(2) 0.011(2) -0.003(2) C89 0.039(2) 0.045(3) 0.024(2) -0.002(2) 0.0078(19) -0.001(2) C90 0.041(3) 0.066(5) 0.033(5) -0.001(5) 0.013(3) -0.007(3) O7A 0.026(3) 0.038(2) 0.017(2) -0.0040(19) 0.009(2) -0.003(2) O8A 0.026(3) 0.039(2) 0.019(3) -0.0010(19) 0.002(2) -0.009(2) C70A 0.0246(18) 0.042(2) 0.0193(16) -0.0028(16) 0.0057(16) -0.0054(18) C71A 0.0315(17) 0.046(2) 0.0211(16) -0.0050(18) 0.0044(15) -0.0054(19) C72A 0.0341(18) 0.050(3) 0.0237(17) -0.006(2) 0.0014(15) -0.008(2) C73A 0.039(2) 0.057(3) 0.028(2) -0.009(2) 0.0022(18) -0.010(2) C74A 0.045(2) 0.060(3) 0.026(2) -0.012(2) 0.0040(19) -0.008(2) C75A 0.043(2) 0.054(3) 0.0244(19) -0.011(2) 0.0086(18) -0.006(2) C76A 0.0374(17) 0.050(3) 0.0233(17) -0.006(2) 0.0065(15) -0.005(2) C77A 0.030(2) 0.051(3) 0.0261(19) -0.002(2) 0.0007(17) -0.009(2) C78A 0.026(2) 0.049(3) 0.027(2) -0.002(2) 0.0001(17) -0.009(3) C79A 0.026(2) 0.050(4) 0.030(2) -0.002(3) 0.0013(17) -0.007(3) C80A 0.028(2) 0.054(4) 0.031(2) 0.004(3) -0.0001(18) -0.009(3) C81A 0.032(2) 0.050(4) 0.036(2) 0.007(2) -0.002(2) -0.010(3) C82A 0.032(2) 0.048(4) 0.032(2) 0.000(2) -0.003(2) -0.007(2) C83A 0.031(4) 0.070(6) 0.040(4) 0.008(4) 0.006(3) -0.011(4) C84A 0.0337(17) 0.040(3) 0.0218(17) -0.0074(19) 0.0106(15) -0.0006(19) C85A 0.036(2) 0.042(3) 0.0252(19) -0.0014(19) 0.0105(18) -0.002(2) C86A 0.035(2) 0.045(3) 0.026(2) 0.000(2) 0.009(2) 0.001(2) C87A 0.0381(19) 0.048(3) 0.027(3) -0.002(2) 0.010(2) -0.002(2) C88A 0.040(2) 0.045(3) 0.024(3) -0.002(2) 0.011(2) -0.004(2) C89A 0.0385(19) 0.044(3) 0.023(2) -0.004(2) 0.0084(19) -0.003(2) C90A 0.039(3) 0.066(5) 0.032(5) 0.003(5) 0.016(3) -0.002(3) C91 0.074(4) 0.044(3) 0.117(5) 0.005(3) 0.043(4) 0.013(3) C92 0.059(4) 0.099(5) 0.111(5) 0.008(4) 0.013(3) -0.015(3) Cl1 0.0863(10) 0.0970(11) 0.0643(8) 0.0065(8) 0.0218(7) -0.0093(9) Cl2 0.1051(13) 0.1381(16) 0.0605(9) -0.0248(9) 0.0194(8) -0.0498(12) Cl3 0.1631(19) 0.0916(12) 0.0956(13) -0.0055(10) 0.0734(13) 0.0152(12) C93 0.160(8) 0.079(13) 0.087(11) 0.029(9) 0.084(7) 0.017(9) C93A 0.203(13) 0.049(8) 0.087(11) 0.020(8) 0.068(9) 0.008(10) C94 0.078(3) 0.087(3) 0.045(3) 0.008(3) -0.012(2) -0.029(3) C95 0.0811(19) 0.1131(19) 0.0582(19) -0.0038(19) -0.0105(18) -0.0201(18) C96 0.0776(18) 0.1153(19) 0.0577(18) -0.0053(18) -0.0094(17) -0.0214(18) C97 0.073(2) 0.115(2) 0.051(2) -0.004(2) -0.006(2) -0.024(2) C98 0.062(3) 0.108(3) 0.046(3) 0.001(3) -0.001(3) -0.031(3) C94A 0.078(3) 0.087(3) 0.045(3) 0.008(3) -0.012(2) -0.029(3) C95A 0.0811(19) 0.1131(19) 0.0582(19) -0.0038(19) -0.0105(18) -0.0201(18) C96A 0.0776(18) 0.1153(19) 0.0577(18) -0.0053(18) -0.0094(17) -0.0214(18) C97A 0.073(2) 0.115(2) 0.051(2) -0.004(2) -0.006(2) -0.024(2) C98A 0.062(3) 0.108(3) 0.046(3) 0.001(3) -0.001(3) -0.031(3) C94B 0.078(3) 0.087(3) 0.045(3) 0.008(3) -0.012(2) -0.029(3) C95B 0.0811(19) 0.1131(19) 0.0582(19) -0.0038(19) -0.0105(18) -0.0201(18) C96B 0.0776(18) 0.1153(19) 0.0577(18) -0.0053(18) -0.0094(17) -0.0214(18) C97B 0.073(2) 0.115(2) 0.051(2) -0.004(2) -0.006(2) -0.024(2) C98B 0.062(3) 0.108(3) 0.046(3) 0.001(3) -0.001(3) -0.031(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 O7 2.023(14) . ? Fe1 O5 2.026(2) . ? Fe1 O3 2.055(2) . ? Fe1 O2 2.059(2) . ? Fe1 O7A 2.069(13) . ? Fe1 O1 2.256(2) . ? Fe1 C7 2.482(3) . ? Fe1 Fe2 3.2496(7) . ? Fe2 O8A 1.900(12) . ? Fe2 O4 1.977(2) . ? Fe2 O6 2.034(2) . ? Fe2 O8 2.063(12) . ? Fe2 N1 2.077(3) . ? Fe2 S1 2.9091(10) . ? N1 C5 1.337(5) . ? N1 C1 1.343(4) . ? O1 C7 1.245(4) . ? O2 C7 1.270(4) . ? O4 C28 1.267(4) . ? O3 C28 1.248(4) . ? O6 C49 1.255(4) . ? O5 C49 1.254(4) . ? S1 C1 1.773(4) . ? S1 C6 1.802(5) . ? C1 C2 1.383(5) . ? C2 C3 1.374(6) . ? C3 C4 1.388(6) . ? C4 C5 1.370(5) . ? C7 C8 1.508(4) . ? C8 C13 1.398(5) . ? C8 C9 1.407(5) . ? C9 C10 1.400(5) . ? C9 C21 1.478(5) . ? C10 C11 1.358(7) . ? C11 C12 1.382(7) . ? C12 C13 1.392(6) . ? C13 C14 1.486(6) . ? C14 C15 1.390(6) . ? C14 C19 1.393(6) . ? C15 C16 1.375(6) . ? C16 C17 1.395(6) . ? C17 C18 1.384(8) . ? C17 C20 1.514(8) . ? C18 C19 1.370(7) . ? C21 C22 1.393(5) . ? C21 C26 1.398(5) . ? C22 C23 1.380(5) . ? C23 C24 1.384(5) . ? C24 C25 1.393(6) . ? C24 C27 1.506(6) . ? C25 C26 1.368(6) . ? C28 C29 1.507(4) . ? C29 C30 1.402(5) . ? C29 C34 1.402(5) . ? C30 C31 1.397(5) . ? C30 C35 1.484(5) . ? C31 C32 1.384(6) . ? C32 C33 1.373(6) . ? C33 C34 1.394(5) . ? C34 C42 1.493(5) . ? C35 C36 1.389(5) . ? C35 C40 1.397(5) . ? C36 C37 1.390(5) . ? C37 C38 1.382(6) . ? C38 C39 1.374(6) . ? C38 C41 1.512(6) . ? C39 C40 1.382(6) . ? C42 C47 1.390(5) . ? C42 C43 1.391(5) . ? C43 C44 1.384(5) . ? C44 C45 1.389(5) . ? C45 C46 1.385(5) . ? C45 C48 1.505(5) . ? C46 C47 1.381(5) . ? C49 C50 1.517(4) . ? C50 C51 1.405(5) . ? C50 C55 1.414(5) . ? C51 C52 1.396(4) . ? C51 C56 1.488(5) . ? C52 C53 1.381(5) . ? C53 C54 1.376(5) . ? C54 C55 1.394(4) . ? C55 C63 1.492(5) . ? C56 C57 1.387(5) . ? C56 C61 1.403(5) . ? C57 C58 1.381(5) . ? C58 C59 1.386(6) . ? C59 C60 1.377(6) . ? C59 C62 1.510(6) . ? C60 C61 1.384(6) . ? C63 C64 1.383(5) . ? C63 C68 1.391(5) . ? C64 C65 1.384(5) . ? C65 C66 1.385(5) . ? C66 C67 1.392(5) . ? C66 C69 1.506(5) . ? C67 C68 1.377(5) . ? O7 C70 1.254(7) . ? O8 C70 1.264(7) . ? C70 C71 1.514(7) . ? C71 C76 1.392(7) . ? C71 C72 1.404(7) . ? C72 C73 1.409(7) . ? C72 C77 1.495(7) . ? C73 C74 1.378(8) . ? C74 C75 1.361(8) . ? C75 C76 1.424(7) . ? C76 C84 1.474(7) . ? C77 C78 1.375(8) . ? C77 C82 1.400(8) . ? C78 C79 1.391(7) . ? C79 C80 1.387(8) . ? C80 C81 1.379(8) . ? C80 C83 1.508(7) . ? C81 C82 1.379(8) . ? C84 C85 1.372(7) . ? C84 C89 1.414(7) . ? C85 C86 1.382(7) . ? C86 C87 1.396(7) . ? C87 C88 1.384(8) . ? C87 C90 1.511(8) . ? C88 C89 1.384(8) . ? O7A C70A 1.251(7) . ? O8A C70A 1.267(6) . ? C70A C71A 1.513(7) . ? C71A C76A 1.395(7) . ? C71A C72A 1.404(7) . ? C72A C73A 1.409(7) . ? C72A C77A 1.495(7) . ? C73A C74A 1.378(8) . ? C74A C75A 1.364(8) . ? C75A C76A 1.422(7) . ? C76A C84A 1.476(7) . ? C77A C78A 1.371(8) . ? C77A C82A 1.404(8) . ? C78A C79A 1.379(7) . ? C79A C80A 1.385(8) . ? C80A C81A 1.382(8) . ? C80A C83A 1.509(7) . ? C81A C82A 1.392(8) . ? C84A C85A 1.378(7) . ? C84A C89A 1.411(7) . ? C85A C86A 1.385(7) . ? C86A C87A 1.396(7) . ? C87A C88A 1.388(8) . ? C87A C90A 1.512(8) . ? C88A C89A 1.386(8) . ? C91 C92 1.467(8) . ? C91 Cl1 1.765(6) . ? C92 Cl2 1.752(6) . ? Cl3 C93A 1.794(13) . ? Cl3 C93 1.815(13) . ? C93 C93 1.470(16) 3_566 ? C93A C93A 1.464(16) 3_566 ? C94 C95 1.256(10) . ? C95 C96 1.515(9) . ? C96 C97 1.493(9) . ? C97 C98 1.231(10) . ? C94A C95A 1.238(11) . ? C95A C96A 1.527(10) . ? C96A C97A 1.513(11) . ? C97A C98A 1.202(11) . ? C94B C95B 1.265(11) . ? C95B C96B 1.520(10) . ? C96B C97B 1.509(10) . ? C97B C98B 1.184(11) . ? 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 O7 Fe1 O5 94.7(5) . . ? O7 Fe1 O3 132.9(4) . . ? O5 Fe1 O3 92.17(9) . . ? O7 Fe1 O2 112.2(4) . . ? O5 Fe1 O2 108.44(9) . . ? O3 Fe1 O2 109.43(10) . . ? O7 Fe1 O7A 5.1(10) . . ? O5 Fe1 O7A 99.8(5) . . ? O3 Fe1 O7A 131.9(4) . . ? O2 Fe1 O7A 110.4(4) . . ? O7 Fe1 O1 94.3(5) . . ? O5 Fe1 O1 168.10(9) . . ? O3 Fe1 O1 87.41(9) . . ? O2 Fe1 O1 60.73(8) . . ? O7A Fe1 O1 89.3(5) . . ? O7 Fe1 C7 105.2(5) . . ? O5 Fe1 C7 138.97(10) . . ? O3 Fe1 C7 99.36(10) . . ? O2 Fe1 C7 30.73(9) . . ? O7A Fe1 C7 101.2(5) . . ? O1 Fe1 C7 30.00(9) . . ? O7 Fe1 Fe2 72.6(4) . . ? O5 Fe1 Fe2 70.06(6) . . ? O3 Fe1 Fe2 66.37(7) . . ? O2 Fe1 Fe2 175.21(7) . . ? O7A Fe1 Fe2 74.4(4) . . ? O1 Fe1 Fe2 120.29(6) . . ? C7 Fe1 Fe2 150.06(8) . . ? O8A Fe2 O4 136.2(4) . . ? O8A Fe2 O6 104.0(4) . . ? O4 Fe2 O6 102.17(10) . . ? O8A Fe2 O8 5.4(8) . . ? O4 Fe2 O8 141.6(4) . . ? O6 Fe2 O8 100.5(4) . . ? O8A Fe2 N1 101.7(4) . . ? O4 Fe2 N1 109.83(11) . . ? O6 Fe2 N1 95.75(10) . . ? O8 Fe2 N1 98.1(4) . . ? O8A Fe2 S1 84.6(4) . . ? O4 Fe2 S1 85.36(7) . . ? O6 Fe2 S1 156.23(7) . . ? O8 Fe2 S1 86.1(4) . . ? N1 Fe2 S1 60.59(8) . . ? O8A Fe2 Fe1 70.9(4) . . ? O4 Fe2 Fe1 81.62(7) . . ? O6 Fe2 Fe1 77.22(7) . . ? O8 Fe2 Fe1 73.8(4) . . ? N1 Fe2 Fe1 167.81(9) . . ? S1 Fe2 Fe1 126.45(3) . . ? C5 N1 C1 118.7(3) . . ? C5 N1 Fe2 127.3(2) . . ? C1 N1 Fe2 113.6(2) . . ? C7 O1 Fe1 85.10(18) . . ? C7 O2 Fe1 93.35(19) . . ? C28 O4 Fe2 120.8(2) . . ? C28 O3 Fe1 138.5(2) . . ? C49 O6 Fe2 123.6(2) . . ? C49 O5 Fe1 132.7(2) . . ? C1 S1 C6 100.9(2) . . ? C1 S1 Fe2 71.63(11) . . ? C6 S1 Fe2 108.32(19) . . ? N1 C1 C2 122.0(3) . . ? N1 C1 S1 113.5(3) . . ? C2 C1 S1 124.5(3) . . ? C3 C2 C1 118.8(3) . . ? C2 C3 C4 119.2(4) . . ? C5 C4 C3 118.8(4) . . ? N1 C5 C4 122.4(3) . . ? O1 C7 O2 120.8(3) . . ? O1 C7 C8 120.8(3) . . ? O2 C7 C8 118.4(3) . . ? O1 C7 Fe1 64.90(17) . . ? O2 C7 Fe1 55.92(16) . . ? C8 C7 Fe1 174.3(2) . . ? C13 C8 C9 121.3(3) . . ? C13 C8 C7 119.5(3) . . ? C9 C8 C7 119.3(3) . . ? C10 C9 C8 117.6(4) . . ? C10 C9 C21 119.0(4) . . ? C8 C9 C21 123.4(3) . . ? C11 C10 C9 121.4(4) . . ? C10 C11 C12 120.6(4) . . ? C11 C12 C13 120.5(4) . . ? C12 C13 C8 118.5(4) . . ? C12 C13 C14 117.5(4) . . ? C8 C13 C14 124.0(3) . . ? C15 C14 C19 116.9(4) . . ? C15 C14 C13 123.8(3) . . ? C19 C14 C13 119.3(4) . . ? C16 C15 C14 121.6(4) . . ? C15 C16 C17 121.0(5) . . ? C18 C17 C16 117.4(5) . . ? C18 C17 C20 121.9(5) . . ? C16 C17 C20 120.7(6) . . ? C19 C18 C17 121.5(4) . . ? C18 C19 C14 121.5(5) . . ? C22 C21 C26 117.5(4) . . ? C22 C21 C9 122.5(3) . . ? C26 C21 C9 120.0(3) . . ? C23 C22 C21 120.6(3) . . ? C22 C23 C24 121.7(4) . . ? C23 C24 C25 117.5(4) . . ? C23 C24 C27 120.9(4) . . ? C25 C24 C27 121.5(4) . . ? C26 C25 C24 121.1(4) . . ? C25 C26 C21 121.4(4) . . ? O3 C28 O4 124.3(3) . . ? O3 C28 C29 119.2(3) . . ? O4 C28 C29 116.5(3) . . ? C30 C29 C34 121.1(3) . . ? C30 C29 C28 119.6(3) . . ? C34 C29 C28 119.2(3) . . ? C31 C30 C29 118.2(3) . . ? C31 C30 C35 117.9(3) . . ? C29 C30 C35 123.8(3) . . ? C32 C31 C30 121.2(3) . . ? C33 C32 C31 119.8(3) . . ? C32 C33 C34 121.4(4) . . ? C33 C34 C29 118.4(3) . . ? C33 C34 C42 119.0(3) . . ? C29 C34 C42 122.6(3) . . ? C36 C35 C40 117.6(3) . . ? C36 C35 C30 123.2(3) . . ? C40 C35 C30 119.1(3) . . ? C35 C36 C37 120.3(4) . . ? C38 C37 C36 121.6(4) . . ? C39 C38 C37 118.0(4) . . ? C39 C38 C41 120.6(4) . . ? C37 C38 C41 121.4(4) . . ? C38 C39 C40 121.2(4) . . ? C39 C40 C35 121.2(4) . . ? C47 C42 C43 118.4(3) . . ? C47 C42 C34 119.6(3) . . ? C43 C42 C34 122.0(3) . . ? C44 C43 C42 120.4(3) . . ? C43 C44 C45 121.3(3) . . ? C46 C45 C44 117.8(3) . . ? C46 C45 C48 121.4(3) . . ? C44 C45 C48 120.8(3) . . ? C47 C46 C45 121.5(3) . . ? C46 C47 C42 120.6(3) . . ? O5 C49 O6 125.3(3) . . ? O5 C49 C50 116.8(3) . . ? O6 C49 C50 118.0(3) . . ? C51 C50 C55 119.7(3) . . ? C51 C50 C49 121.3(3) . . ? C55 C50 C49 119.0(3) . . ? C52 C51 C50 119.2(3) . . ? C52 C51 C56 116.0(3) . . ? C50 C51 C56 124.8(3) . . ? C53 C52 C51 121.0(3) . . ? C54 C53 C52 119.8(3) . . ? C53 C54 C55 121.3(3) . . ? C54 C55 C50 118.9(3) . . ? C54 C55 C63 117.1(3) . . ? C50 C55 C63 123.8(3) . . ? C57 C56 C61 117.9(3) . . ? C57 C56 C51 122.6(3) . . ? C61 C56 C51 119.2(3) . . ? C58 C57 C56 120.5(3) . . ? C57 C58 C59 121.6(4) . . ? C60 C59 C58 118.1(4) . . ? C60 C59 C62 121.4(4) . . ? C58 C59 C62 120.6(4) . . ? C59 C60 C61 121.2(4) . . ? C60 C61 C56 120.7(4) . . ? C64 C63 C68 118.4(3) . . ? C64 C63 C55 121.3(3) . . ? C68 C63 C55 120.2(3) . . ? C63 C64 C65 120.5(3) . . ? C64 C65 C66 121.6(3) . . ? C65 C66 C67 117.4(3) . . ? C65 C66 C69 121.5(3) . . ? C67 C66 C69 121.0(3) . . ? C68 C67 C66 121.4(3) . . ? C67 C68 C63 120.7(3) . . ? C70 O7 Fe1 128.3(11) . . ? C70 O8 Fe2 126.2(9) . . ? O7 C70 O8 124.5(8) . . ? O7 C70 C71 118.4(8) . . ? O8 C70 C71 116.9(7) . . ? C76 C71 C72 121.5(6) . . ? C76 C71 C70 119.2(7) . . ? C72 C71 C70 119.3(7) . . ? C71 C72 C73 118.7(6) . . ? C71 C72 C77 124.4(5) . . ? C73 C72 C77 116.6(6) . . ? C74 C73 C72 120.3(6) . . ? C75 C74 C73 120.4(6) . . ? C74 C75 C76 121.7(6) . . ? C71 C76 C75 117.2(6) . . ? C71 C76 C84 127.0(6) . . ? C75 C76 C84 114.9(5) . . ? C78 C77 C82 118.4(6) . . ? C78 C77 C72 122.5(6) . . ? C82 C77 C72 119.1(6) . . ? C77 C78 C79 121.0(7) . . ? C80 C79 C78 120.6(7) . . ? C81 C80 C79 118.2(6) . . ? C81 C80 C83 119.9(7) . . ? C79 C80 C83 121.7(7) . . ? C82 C81 C80 121.7(7) . . ? C81 C82 C77 120.1(7) . . ? C85 C84 C89 117.7(6) . . ? C85 C84 C76 124.3(7) . . ? C89 C84 C76 117.9(6) . . ? C84 C85 C86 121.0(7) . . ? C85 C86 C87 121.4(7) . . ? C88 C87 C86 117.7(6) . . ? C88 C87 C90 121.9(7) . . ? C86 C87 C90 120.3(7) . . ? C87 C88 C89 121.2(7) . . ? C88 C89 C84 120.5(7) . . ? C70A O7A Fe1 123.6(10) . . ? C70A O8A Fe2 130.4(10) . . ? O7A C70A O8A 124.3(8) . . ? O7A C70A C71A 120.1(7) . . ? O8A C70A C71A 115.2(6) . . ? C76A C71A C72A 121.4(5) . . ? C76A C71A C70A 118.4(7) . . ? C72A C71A C70A 120.1(7) . . ? C71A C72A C73A 118.4(6) . . ? C71A C72A C77A 124.7(5) . . ? C73A C72A C77A 116.3(5) . . ? C74A C73A C72A 120.6(6) . . ? C75A C74A C73A 120.5(6) . . ? C74A C75A C76A 121.4(6) . . ? C71A C76A C75A 117.7(6) . . ? C71A C76A C84A 125.8(5) . . ? C75A C76A C84A 116.3(5) . . ? C78A C77A C82A 118.3(6) . . ? C78A C77A C72A 121.3(6) . . ? C82A C77A C72A 120.4(6) . . ? C77A C78A C79A 121.2(7) . . ? C78A C79A C80A 121.5(7) . . ? C81A C80A C79A 117.8(6) . . ? C81A C80A C83A 122.3(7) . . ? C79A C80A C83A 119.9(7) . . ? C80A C81A C82A 121.3(7) . . ? C81A C82A C77A 120.0(7) . . ? C85A C84A C89A 117.7(6) . . ? C85A C84A C76A 123.0(6) . . ? C89A C84A C76A 119.3(6) . . ? C84A C85A C86A 121.5(7) . . ? C85A C86A C87A 121.1(7) . . ? C88A C87A C86A 117.4(6) . . ? C88A C87A C90A 120.6(7) . . ? C86A C87A C90A 122.0(7) . . ? C89A C88A C87A 121.5(7) . . ? C88A C89A C84A 120.4(6) . . ? C92 C91 Cl1 113.8(4) . . ? C91 C92 Cl2 112.7(4) . . ? C93A Cl3 C93 26.0(5) . . ? C93 C93 Cl3 105.9(12) 3_566 . ? C93A C93A Cl3 108.0(11) 3_566 . ? C94 C95 C96 116.8(12) . . ? C97 C96 C95 127.8(12) . . ? C98 C97 C96 140.2(15) . . ? C94A C95A C96A 119.2(15) . . ? C97A C96A C95A 119.0(13) . . ? C98A C97A C96A 123.6(14) . . ? C94B C95B C96B 119.1(11) . . ? C97B C96B C95B 120.5(10) . . ? C98B C97B C96B 128.7(12) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.031 _refine_diff_density_min -0.610 _refine_diff_density_rms 0.079