data_rev1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C37 H46 Cl6 Fe N4 O Sb0.50' _chemical_formula_weight 892.20 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' 'Cl' 'Cl' 0.1484 0.1585 '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' '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' 'Sb' 'Sb' -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.333(2) _cell_length_b 12.555(3) _cell_length_c 15.849(3) _cell_angle_alpha 83.64(3) _cell_angle_beta 77.53(3) _cell_angle_gamma 87.19(3) _cell_volume 1994.6(7) _cell_formula_units_Z 2 _cell_measurement_temperature 127(2) _cell_measurement_reflns_used 226 _cell_measurement_theta_min 14.5 _cell_measurement_theta_max 20.5 _exptl_crystal_description 'flat plate' _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 915 _exptl_absorpt_coefficient_mu 1.146 _exptl_absorpt_correction_type refdelf _exptl_absorpt_correction_T_min 0.3477 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_process_details DIFABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 127(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf-Nonius FAST area detector' _diffrn_measurement_method 'ellipsoid-mask fitting' _diffrn_detector_area_resol_mean 9.23 _diffrn_reflns_number 14683 _diffrn_reflns_av_R_equivalents 0.1391 _diffrn_reflns_av_sigmaI/netI 0.1155 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7319 _reflns_number_gt 4166 _reflns_threshold_expression >2sigma(I) _computing_data_collection MADNES _computing_cell_refinement MADNES _computing_data_reduction 'MADNES (Messerschmitt & Pflugrath, 1987)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEPIII (Burnett & Johnson, 1996)' _computing_publication_material SHELXL-97 _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^)+(0.1418P)^2^+7.9549P] 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 7319 _refine_ls_number_parameters 453 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1633 _refine_ls_R_factor_gt 0.0983 _refine_ls_wR_factor_ref 0.2935 _refine_ls_wR_factor_gt 0.2397 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _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 Fe(1) Fe 0.86665(13) 0.20352(11) 0.07576(9) 0.0401(4) Uani 1 1 d . . . Cl(1) Cl 0.6892(2) 0.3098(2) 0.07664(17) 0.0484(6) Uani 1 1 d . . . O(1) O 0.5883(8) -0.0728(6) 0.3321(5) 0.058(2) Uani 1 1 d . . . N(1) N 0.9778(8) 0.2896(6) 0.1358(5) 0.0379(17) Uani 1 1 d . . . N(2) N 0.8062(8) 0.1111(6) 0.1975(5) 0.0377(17) Uani 1 1 d . . . N(3) N 0.8331(8) 0.0686(6) 0.0191(5) 0.0407(18) Uani 1 1 d . . . N(4) N 0.9945(7) 0.2511(6) -0.0386(5) 0.0393(18) Uani 1 1 d . . . C(a1) C 1.0615(9) 0.3705(8) 0.0996(6) 0.043(2) Uani 1 1 d . . . C(a2) C 0.9688(11) 0.2905(8) 0.2245(7) 0.048(2) Uani 1 1 d . . . C(a3) C 0.8110(9) 0.1408(8) 0.2744(6) 0.041(2) Uani 1 1 d . . . C(a4) C 0.7281(10) 0.0203(9) 0.2080(7) 0.049(3) Uani 1 1 d . . . C(a5) C 0.7534(10) -0.0170(8) 0.0582(7) 0.045(2) Uani 1 1 d . . . C(a6) C 0.8606(9) 0.0580(8) -0.0685(7) 0.045(2) Uani 1 1 d . . . C(a7) C 1.0015(10) 0.2163(9) -0.1187(6) 0.044(2) Uani 1 1 d . . . C(a8) C 1.0713(10) 0.3405(9) -0.0546(7) 0.049(3) Uani 1 1 d . . . C(b1) C 1.1084(10) 0.4226(8) 0.1634(7) 0.044(2) Uani 1 1 d . . . C(b2) C 1.0506(9) 0.3702(7) 0.2425(6) 0.039(2) Uani 1 1 d . . . C(b3) C 0.7321(11) 0.0730(8) 0.3506(6) 0.045(2) Uani 1 1 d . . . C(b4) C 0.6698(10) -0.0034(9) 0.3023(7) 0.049(2) Uani 1 1 d . . . C(b5) C 0.7344(11) -0.0836(9) -0.0089(7) 0.050(2) Uani 1 1 d . . . C(b6) C 0.7991(10) -0.0383(9) -0.0846(7) 0.048(2) Uani 1 1 d . . . C(b7) C 1.0856(10) 0.2823(9) -0.1864(6) 0.045(2) Uani 1 1 d . . . C(b8) C 1.1264(10) 0.3635(8) -0.1464(7) 0.047(2) Uani 1 1 d . . . C(m1) C 0.8850(10) 0.2245(8) 0.2883(6) 0.043(2) Uani 1 1 d . . . H(m1) H 0.8780 0.2382 0.3469 0.052 Uiso 1 1 calc R . . C(m2) C 0.7048(9) -0.0355(8) 0.1468(6) 0.042(2) Uani 1 1 d . . . H(m2) H 0.6484 -0.0949 0.1659 0.050 Uiso 1 1 calc R . . C(m3) C 0.9388(11) 0.1258(8) -0.1308(7) 0.047(2) Uani 1 1 d . . . H(m3) H 0.9513 0.1087 -0.1890 0.056 Uiso 1 1 calc R . . C(m4) C 1.1010(9) 0.3957(9) 0.0097(6) 0.044(2) Uani 1 1 d . . . H(m4) H 1.1538 0.4572 -0.0093 0.053 Uiso 1 1 calc R . . C(11) C 1.2064(10) 0.5099(9) 0.1442(7) 0.052(3) Uani 1 1 d . . . H(1a) H 1.1997 0.5472 0.1968 0.062 Uiso 1 1 calc R . . H(1b) H 1.1843 0.5627 0.0979 0.062 Uiso 1 1 calc R . . C(12) C 1.3483(8) 0.4684(9) 0.1153(6) 0.068(3) Uani 1 1 d . . . H(1c) H 1.3708 0.4160 0.1609 0.102 Uiso 1 1 calc R . . H(1d) H 1.4089 0.5283 0.1048 0.102 Uiso 1 1 calc R . . H(1e) H 1.3565 0.4340 0.0617 0.102 Uiso 1 1 calc R . . C(21) C 1.0755(8) 0.3840(7) 0.3290(6) 0.048(2) Uani 1 1 d R . . H(2a) H 0.9896 0.3867 0.3711 0.057 Uiso 1 1 calc R . . H(2b) H 1.1189 0.4533 0.3260 0.057 Uiso 1 1 calc R . . C(22) C 1.1633(13) 0.2934(10) 0.3622(8) 0.066(3) Uani 1 1 d . . . H(2c) H 1.1195 0.2248 0.3674 0.099 Uiso 1 1 calc R . . H(2d) H 1.1775 0.3071 0.4192 0.099 Uiso 1 1 calc R . . H(2e) H 1.2490 0.2906 0.3212 0.099 Uiso 1 1 calc R . . C(31) C 0.8251(12) 0.0080(10) 0.4032(7) 0.055(3) Uani 1 1 d . . . H(3a) H 0.8910 -0.0322 0.3627 0.066 Uiso 1 1 calc R . . H(3b) H 0.8744 0.0594 0.4267 0.066 Uiso 1 1 calc R . . C(32) C 0.7588(13) -0.0709(11) 0.4782(9) 0.072(4) Uani 1 1 d . . . H(3c) H 0.7055 -0.0313 0.5242 0.107 Uiso 1 1 calc R . . H(3d) H 0.8268 -0.1148 0.5013 0.107 Uiso 1 1 calc R . . H(3e) H 0.7014 -0.1173 0.4575 0.107 Uiso 1 1 calc R . . C(41) C 0.6211(12) 0.1351(9) 0.4056(7) 0.057(3) Uani 1 1 d . . . H(4a) H 0.6607 0.1852 0.4365 0.069 Uiso 1 1 calc R . . H(4b) H 0.5672 0.0842 0.4500 0.069 Uiso 1 1 calc R . . C(42) C 0.5294(12) 0.1997(10) 0.3521(9) 0.064(3) Uani 1 1 d . . . H(4c) H 0.5813 0.2528 0.3099 0.096 Uiso 1 1 calc R . . H(4d) H 0.4591 0.2364 0.3912 0.096 Uiso 1 1 calc R . . H(4e) H 0.4898 0.1508 0.3213 0.096 Uiso 1 1 calc R . . C(51) C 0.6524(10) -0.1808(8) 0.0125(8) 0.050(2) Uani 1 1 d . . . H(5a) H 0.6764 -0.2237 0.0634 0.060 Uiso 1 1 calc R . . H(5b) H 0.6746 -0.2248 -0.0370 0.060 Uiso 1 1 calc R . . C(52) C 0.5029(11) -0.1581(9) 0.0325(8) 0.058(3) Uani 1 1 d . . . H(5c) H 0.4801 -0.1114 0.0795 0.087 Uiso 1 1 calc R . . H(5d) H 0.4565 -0.2258 0.0504 0.087 Uiso 1 1 calc R . . H(5e) H 0.4763 -0.1225 -0.0196 0.087 Uiso 1 1 calc R . . C(61) C 0.8036(11) -0.0758(10) -0.1728(7) 0.055(3) Uani 1 1 d . . . H(6a) H 0.8246 -0.1538 -0.1695 0.066 Uiso 1 1 calc R . . H(6b) H 0.8770 -0.0397 -0.2153 0.066 Uiso 1 1 calc R . . C(62) C 0.6774(14) -0.0556(11) -0.2070(9) 0.068(3) Uani 1 1 d . . . H(6c) H 0.6062 -0.0984 -0.1697 0.102 Uiso 1 1 calc R . . H(6d) H 0.6925 -0.0761 -0.2664 0.102 Uiso 1 1 calc R . . H(6e) H 0.6520 0.0206 -0.2072 0.102 Uiso 1 1 calc R . . C(71) C 1.1222(12) 0.2630(11) -0.2813(8) 0.066(3) Uani 1 1 d . . . H(7a) H 1.2196 0.2674 -0.3016 0.079 Uiso 1 1 calc R . . H(7b) H 1.0970 0.1896 -0.2873 0.079 Uiso 1 1 calc R . . C(72) C 1.0563(13) 0.3420(10) -0.3386(8) 0.063(3) Uani 1 1 d . . . H(7c) H 0.9599 0.3397 -0.3180 0.094 Uiso 1 1 calc R . . H(7d) H 1.0800 0.3232 -0.3985 0.094 Uiso 1 1 calc R . . H(7e) H 1.0861 0.4144 -0.3365 0.094 Uiso 1 1 calc R . . C(81) C 1.2214(11) 0.4514(10) -0.1870(8) 0.058(3) Uani 1 1 d . . . H(8a) H 1.1936 0.5164 -0.1568 0.069 Uiso 1 1 calc R . . H(8b) H 1.2149 0.4688 -0.2484 0.069 Uiso 1 1 calc R . . C(82) C 1.3643(12) 0.4244(11) -0.1839(9) 0.068(4) Uani 1 1 d . . . H(8c) H 1.3694 0.3904 -0.1259 0.103 Uiso 1 1 calc R . . H(8d) H 1.4152 0.4903 -0.1963 0.103 Uiso 1 1 calc R . . H(8e) H 1.4011 0.3751 -0.2273 0.103 Uiso 1 1 calc R . . Sb Sb 0.5000 0.5000 0.5000 0.0527(3) Uani 1 2 d S . . Cl(3) Cl 0.6928(3) 0.4197(2) 0.4183(2) 0.0638(8) Uani 1 1 d . . . Cl(4) Cl 0.5744(3) 0.6719(2) 0.4373(2) 0.0591(7) Uani 1 1 d . . . Cl(5) Cl 0.3881(3) 0.4909(3) 0.3859(2) 0.0681(8) Uani 1 1 d . . . C(1) C 0.6982(12) 0.2185(10) 0.6281(11) 0.076(4) Uani 1 1 d . . . H(1) H 0.6211 0.1779 0.6228 0.092 Uiso 1 1 calc R . . H(2) H 0.7045 0.2848 0.5874 0.092 Uiso 1 1 calc R . . Cl(11) Cl 0.6832(4) 0.2511(3) 0.7448(2) 0.0773(9) Uani 1 1 d . . . Cl(12) Cl 0.8478(4) 0.1387(4) 0.6066(3) 0.0886(12) 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 Fe(1) 0.0370(7) 0.0464(8) 0.0377(8) 0.0022(6) -0.0114(5) -0.0073(6) Cl(1) 0.0430(13) 0.0515(14) 0.0529(15) -0.0043(11) -0.0159(10) -0.0001(11) O(1) 0.065(5) 0.060(5) 0.049(4) 0.000(4) -0.011(4) -0.021(4) N(1) 0.046(5) 0.038(4) 0.030(4) 0.001(3) -0.012(3) -0.004(3) N(2) 0.040(4) 0.044(4) 0.033(4) -0.003(3) -0.015(3) -0.003(3) N(3) 0.035(4) 0.044(4) 0.043(5) 0.004(3) -0.012(3) -0.005(3) N(4) 0.033(4) 0.045(4) 0.040(4) 0.004(3) -0.013(3) -0.005(3) C(a1) 0.037(5) 0.054(6) 0.042(5) -0.004(4) -0.016(4) -0.007(4) C(a2) 0.053(6) 0.038(5) 0.058(7) -0.010(5) -0.019(5) 0.002(4) C(a3) 0.034(5) 0.048(5) 0.042(5) 0.007(4) -0.012(4) -0.003(4) C(a4) 0.042(6) 0.051(6) 0.050(6) 0.010(5) -0.009(4) 0.006(5) C(a5) 0.039(5) 0.042(5) 0.052(6) -0.002(4) -0.009(4) 0.004(4) C(a6) 0.037(5) 0.047(6) 0.053(6) -0.003(5) -0.012(4) -0.003(4) C(a7) 0.042(5) 0.057(6) 0.035(5) 0.000(4) -0.013(4) -0.004(4) C(a8) 0.036(5) 0.066(7) 0.044(6) 0.010(5) -0.013(4) -0.006(5) C(b1) 0.046(6) 0.044(5) 0.044(6) 0.003(4) -0.021(4) -0.001(4) C(b2) 0.039(5) 0.039(5) 0.041(5) -0.002(4) -0.016(4) 0.006(4) C(b3) 0.062(6) 0.048(6) 0.027(5) 0.002(4) -0.015(4) -0.005(5) C(b4) 0.047(6) 0.048(6) 0.050(6) -0.003(5) -0.007(4) -0.003(5) C(b5) 0.056(6) 0.052(6) 0.048(6) -0.010(5) -0.019(5) 0.002(5) C(b6) 0.044(6) 0.058(6) 0.042(6) 0.003(5) -0.011(4) -0.008(5) C(b7) 0.044(5) 0.055(6) 0.039(5) -0.007(4) -0.009(4) -0.009(4) C(b8) 0.039(5) 0.052(6) 0.046(6) 0.010(5) -0.008(4) -0.011(4) C(m1) 0.054(6) 0.042(5) 0.036(5) -0.002(4) -0.016(4) 0.000(4) C(m2) 0.035(5) 0.049(6) 0.047(6) -0.009(4) -0.018(4) -0.005(4) C(m3) 0.058(6) 0.049(6) 0.038(5) -0.012(4) -0.019(4) 0.001(5) C(m4) 0.037(5) 0.058(6) 0.036(5) 0.007(4) -0.011(4) -0.013(4) C(11) 0.051(6) 0.056(6) 0.052(6) 0.004(5) -0.023(5) -0.018(5) C(12) 0.052(7) 0.081(9) 0.077(9) -0.007(7) -0.025(6) -0.013(6) C(21) 0.056(6) 0.041(5) 0.051(6) -0.008(4) -0.023(5) 0.001(5) C(22) 0.077(9) 0.069(8) 0.062(8) -0.007(6) -0.037(6) 0.000(6) C(31) 0.064(7) 0.062(7) 0.043(6) 0.001(5) -0.021(5) -0.008(6) C(32) 0.073(9) 0.077(9) 0.067(8) 0.020(7) -0.029(6) -0.020(7) C(41) 0.068(8) 0.055(7) 0.047(6) -0.002(5) -0.009(5) -0.014(6) C(42) 0.055(7) 0.062(7) 0.074(8) -0.013(6) -0.013(6) 0.005(6) C(51) 0.045(6) 0.046(6) 0.061(7) -0.011(5) -0.013(5) -0.004(4) C(52) 0.058(7) 0.046(6) 0.073(8) -0.006(5) -0.018(6) -0.015(5) C(61) 0.060(7) 0.060(7) 0.045(6) -0.009(5) -0.011(5) -0.006(5) C(62) 0.083(9) 0.070(8) 0.060(8) -0.014(6) -0.031(6) 0.003(7) C(71) 0.055(7) 0.074(8) 0.064(8) -0.003(6) 0.000(5) -0.019(6) C(72) 0.072(8) 0.066(8) 0.048(7) 0.002(5) -0.012(5) -0.005(6) C(81) 0.052(7) 0.069(7) 0.050(7) 0.002(5) -0.006(5) -0.017(6) C(82) 0.054(7) 0.082(9) 0.065(8) 0.021(7) -0.016(6) -0.019(6) Sb 0.0543(7) 0.0491(6) 0.0497(6) -0.0035(4) 0.0012(4) -0.0096(5) Cl(3) 0.0561(17) 0.0584(17) 0.0672(19) -0.0072(13) 0.0099(13) -0.0067(13) Cl(4) 0.0585(17) 0.0487(15) 0.0647(18) -0.0013(12) -0.0012(13) -0.0121(12) Cl(5) 0.078(2) 0.0656(19) 0.0633(19) -0.0063(14) -0.0175(15) -0.0128(15) C(1) 0.039(6) 0.056(7) 0.135(13) -0.025(8) -0.012(7) 0.003(5) Cl(11) 0.077(2) 0.079(2) 0.074(2) -0.0157(17) -0.0091(16) 0.0043(17) Cl(12) 0.072(2) 0.114(3) 0.089(3) -0.043(2) -0.0219(18) 0.004(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe(1) N(4) 2.047(8) . ? Fe(1) N(1) 2.053(8) . ? Fe(1) N(3) 2.080(8) . ? Fe(1) N(2) 2.124(8) . ? Fe(1) Cl(1) 2.213(3) . ? O(1) C(b4) 1.225(12) . ? N(1) C(a1) 1.360(12) . ? N(1) C(a2) 1.390(13) . ? N(2) C(a3) 1.325(13) . ? N(2) C(a4) 1.403(13) . ? N(3) C(a6) 1.376(13) . ? N(3) C(a5) 1.392(12) . ? N(4) C(a8) 1.375(13) . ? N(4) C(a7) 1.376(12) . ? C(a1) C(m4) 1.399(13) . ? C(a1) C(b1) 1.439(14) . ? C(a2) C(m1) 1.401(14) . ? C(a2) C(b2) 1.432(14) . ? C(a3) C(m1) 1.393(14) . ? C(a3) C(b3) 1.505(13) . ? C(a4) C(m2) 1.326(15) . ? C(a4) C(b4) 1.490(15) . ? C(a5) C(m2) 1.383(14) . ? C(a5) C(b5) 1.473(15) . ? C(a6) C(m3) 1.375(14) . ? C(a6) C(b6) 1.463(15) . ? C(a7) C(m3) 1.386(14) . ? C(a7) C(b7) 1.436(13) . ? C(a8) C(m4) 1.388(15) . ? C(a8) C(b8) 1.446(14) . ? C(b1) C(b2) 1.376(14) . ? C(b1) C(11) 1.490(14) . ? C(b2) C(21) 1.478(13) . ? C(b3) C(41) 1.522(16) . ? C(b3) C(b4) 1.534(14) . ? C(b3) C(31) 1.551(15) . ? C(b5) C(b6) 1.323(15) . ? C(b5) C(51) 1.485(15) . ? C(b6) C(61) 1.515(15) . ? C(b7) C(b8) 1.385(15) . ? C(b7) C(71) 1.513(16) . ? C(b8) C(81) 1.507(14) . ? C(11) C(12) 1.523(14) . ? C(21) C(22) 1.538(14) . ? C(31) C(32) 1.522(15) . ? C(41) C(42) 1.547(17) . ? C(51) C(52) 1.528(15) . ? C(61) C(62) 1.517(17) . ? C(71) C(72) 1.507(18) . ? C(81) C(82) 1.509(17) . ? Sb Cl(5) 2.363(3) . ? Sb Cl(5) 2.363(3) 2_666 ? Sb Cl(4) 2.364(3) . ? Sb Cl(4) 2.364(3) 2_666 ? Sb Cl(3) 2.375(3) 2_666 ? Sb Cl(3) 2.375(3) . ? C(1) Cl(12) 1.790(12) . ? C(1) Cl(11) 1.911(16) . ? C(m1) H(m1) 0.9500 . ? C(m2) H(m2) 0.9500 . ? C(m3) H(m3) 0.9500 . ? C(m4) H(m4) 0.9500 . ? C(11) H(1a) 0.9900 . ? C(11) H(1b) 0.9900 . ? C(12) H(1c) 0.9800 . ? C(12) H(1d) 0.9800 . ? C(12) H(1e) 0.9800 . ? C(21) H(2a) 0.9900 . ? C(21) H(2b) 0.9900 . ? C(22) H(2c) 0.9800 . ? C(22) H(2d) 0.9800 . ? C(22) H(2e) 0.9800 . ? C(31) H(3a) 0.9900 . ? C(31) H(3b) 0.9900 . ? C(32) H(3c) 0.9800 . ? C(32) H(3d) 0.9800 . ? C(32) H(3e) 0.9800 . ? C(41) H(4a) 0.9900 . ? C(41) H(4b) 0.9900 . ? C(42) H(4c) 0.9800 . ? C(42) H(4d) 0.9800 . ? C(42) H(4e) 0.9800 . ? C(51) H(5a) 0.9900 . ? C(51) H(5b) 0.9900 . ? C(52) H(5c) 0.9800 . ? C(52) H(5d) 0.9800 . ? C(52) H(5e) 0.9800 . ? C(61) H(6a) 0.9900 . ? C(61) H(6b) 0.9900 . ? C(62) H(6c) 0.9800 . ? C(62) H(6d) 0.9800 . ? C(62) H(6e) 0.9800 . ? C(71) H(7a) 0.9900 . ? C(71) H(7b) 0.9900 . ? C(72) H(7c) 0.9800 . ? C(72) H(7d) 0.9800 . ? C(72) H(7e) 0.9800 . ? C(81) H(8a) 0.9900 . ? C(81) H(8b) 0.9900 . ? C(82) H(8c) 0.9800 . ? C(82) H(8d) 0.9800 . ? C(82) H(8e) 0.9800 . ? C(1) H(1) 0.9900 . ? C(1) H(2) 0.9900 . ? 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 N(4) Fe(1) N(1) 87.1(3) . . ? N(4) Fe(1) N(3) 87.3(3) . . ? N(1) Fe(1) N(3) 152.2(3) . . ? N(4) Fe(1) N(2) 155.4(3) . . ? N(1) Fe(1) N(2) 87.0(3) . . ? N(3) Fe(1) N(2) 86.8(3) . . ? N(4) Fe(1) Cl(1) 104.9(2) . . ? N(1) Fe(1) Cl(1) 101.5(2) . . ? N(3) Fe(1) Cl(1) 106.2(2) . . ? N(2) Fe(1) Cl(1) 99.7(2) . . ? C(a1) N(1) C(a2) 103.8(8) . . ? C(a1) N(1) Fe(1) 128.0(6) . . ? C(a2) N(1) Fe(1) 127.5(6) . . ? C(a3) N(2) C(a4) 110.1(8) . . ? C(a3) N(2) Fe(1) 125.9(6) . . ? C(a4) N(2) Fe(1) 122.6(6) . . ? C(a6) N(3) C(a5) 105.7(8) . . ? C(a6) N(3) Fe(1) 125.9(6) . . ? C(a5) N(3) Fe(1) 126.9(7) . . ? C(a8) N(4) C(a7) 105.0(8) . . ? C(a8) N(4) Fe(1) 125.9(7) . . ? C(a7) N(4) Fe(1) 127.8(6) . . ? N(1) C(a1) C(m4) 122.7(9) . . ? N(1) C(a1) C(b1) 112.7(9) . . ? C(m4) C(a1) C(b1) 124.5(9) . . ? N(1) C(a2) C(m1) 123.9(9) . . ? N(1) C(a2) C(b2) 111.7(9) . . ? C(m1) C(a2) C(b2) 124.4(10) . . ? N(2) C(a3) C(m1) 125.4(9) . . ? N(2) C(a3) C(b3) 114.6(9) . . ? C(m1) C(a3) C(b3) 119.9(9) . . ? C(m2) C(a4) N(2) 127.9(9) . . ? C(m2) C(a4) C(b4) 124.1(10) . . ? N(2) C(a4) C(b4) 107.9(9) . . ? C(m2) C(a5) N(3) 123.8(9) . . ? C(m2) C(a5) C(b5) 126.9(9) . . ? N(3) C(a5) C(b5) 109.3(9) . . ? C(m3) C(a6) N(3) 124.6(9) . . ? C(m3) C(a6) C(b6) 125.4(10) . . ? N(3) C(a6) C(b6) 109.9(8) . . ? N(4) C(a7) C(m3) 123.3(9) . . ? N(4) C(a7) C(b7) 111.6(9) . . ? C(m3) C(a7) C(b7) 125.0(9) . . ? N(4) C(a8) C(m4) 124.2(9) . . ? N(4) C(a8) C(b8) 111.2(9) . . ? C(m4) C(a8) C(b8) 124.4(10) . . ? C(b2) C(b1) C(a1) 105.6(9) . . ? C(b2) C(b1) C(11) 128.7(9) . . ? C(a1) C(b1) C(11) 125.6(9) . . ? C(b1) C(b2) C(a2) 106.2(9) . . ? C(b1) C(b2) C(21) 128.2(9) . . ? C(a2) C(b2) C(21) 125.4(9) . . ? C(a3) C(b3) C(41) 113.4(9) . . ? C(a3) C(b3) C(b4) 99.8(8) . . ? C(41) C(b3) C(b4) 108.5(9) . . ? C(a3) C(b3) C(31) 110.8(9) . . ? C(41) C(b3) C(31) 114.0(9) . . ? C(b4) C(b3) C(31) 109.4(9) . . ? O(1) C(b4) C(a4) 123.9(10) . . ? O(1) C(b4) C(b3) 129.0(10) . . ? C(a4) C(b4) C(b3) 107.2(9) . . ? C(b6) C(b5) C(a5) 107.2(10) . . ? C(b6) C(b5) C(51) 130.6(10) . . ? C(a5) C(b5) C(51) 122.2(10) . . ? C(b5) C(b6) C(a6) 107.8(10) . . ? C(b5) C(b6) C(61) 126.3(10) . . ? C(a6) C(b6) C(61) 125.8(9) . . ? C(b8) C(b7) C(a7) 106.1(9) . . ? C(b8) C(b7) C(71) 128.3(9) . . ? C(a7) C(b7) C(71) 125.7(9) . . ? C(b7) C(b8) C(a8) 106.0(9) . . ? C(b7) C(b8) C(81) 127.9(10) . . ? C(a8) C(b8) C(81) 125.7(10) . . ? C(a3) C(m1) C(a2) 126.5(10) . . ? C(a4) C(m2) C(a5) 127.2(10) . . ? C(a6) C(m3) C(a7) 127.6(10) . . ? C(a8) C(m4) C(a1) 126.9(9) . . ? C(b1) C(11) C(12) 112.6(10) . . ? C(b2) C(21) C(22) 113.0(8) . . ? C(32) C(31) C(b3) 116.3(10) . . ? C(a3) C(m1) H(m1) 116.7 . . ? C(a2) C(m1) H(m1) 116.7 . . ? C(a4) C(m2) H(m2) 116.4 . . ? C(a5) C(m2) H(m2) 116.4 . . ? C(a6) C(m3) H(m3) 116.2 . . ? C(a7) C(m3) H(m3) 116.2 . . ? C(a8) C(m4) H(m4) 116.5 . . ? C(a1) C(m4) H(m4) 116.5 . . ? C(b3) C(41) C(42) 113.3(10) . . ? C(b5) C(51) C(52) 114.6(9) . . ? C(b6) C(61) C(62) 115.4(10) . . ? C(72) C(71) C(b7) 113.3(11) . . ? C(b8) C(81) C(82) 114.5(10) . . ? Cl(5) Sb Cl(5) 180.0 . 2_666 ? Cl(5) Sb Cl(4) 89.36(11) . . ? Cl(5) Sb Cl(4) 90.64(11) 2_666 . ? Cl(5) Sb Cl(4) 90.64(11) . 2_666 ? Cl(5) Sb Cl(4) 89.36(11) 2_666 2_666 ? Cl(4) Sb Cl(4) 180.0 . 2_666 ? Cl(5) Sb Cl(3) 89.62(13) . 2_666 ? Cl(5) Sb Cl(3) 90.38(12) 2_666 2_666 ? Cl(4) Sb Cl(3) 89.74(10) . 2_666 ? Cl(4) Sb Cl(3) 90.26(10) 2_666 2_666 ? Cl(5) Sb Cl(3) 90.38(12) . . ? Cl(5) Sb Cl(3) 89.62(13) 2_666 . ? Cl(4) Sb Cl(3) 90.26(10) . . ? Cl(4) Sb Cl(3) 89.74(10) 2_666 . ? Cl(3) Sb Cl(3) 180.0 2_666 . ? Cl(12) C(1) Cl(11) 104.1(8) . . ? C(b1) C(11) H(1a) 109.1 . . ? C(12) C(11) H(1a) 109.1 . . ? C(b1) C(11) H(1b) 109.1 . . ? C(12) C(11) H(1b) 109.1 . . ? H(1a) C(11) H(1b) 107.8 . . ? C(11) C(12) H(1c) 109.5 . . ? C(11) C(12) H(1d) 109.5 . . ? H(1c) C(12) H(1d) 109.5 . . ? C(11) C(12) H(1e) 109.5 . . ? H(1c) C(12) H(1e) 109.5 . . ? H(1d) C(12) H(1e) 109.5 . . ? C(b2) C(21) H(2a) 109.0 . . ? C(22) C(21) H(2a) 109.0 . . ? C(b2) C(21) H(2b) 109.0 . . ? C(22) C(21) H(2b) 109.0 . . ? H(2a) C(21) H(2b) 107.8 . . ? C(21) C(22) H(2c) 109.5 . . ? C(21) C(22) H(2d) 109.5 . . ? H(2c) C(22) H(2d) 109.5 . . ? C(21) C(22) H(2e) 109.5 . . ? H(2c) C(22) H(2e) 109.5 . . ? H(2d) C(22) H(2e) 109.5 . . ? C(32) C(31) H(3a) 108.2 . . ? C(b3) C(31) H(3a) 108.2 . . ? C(32) C(31) H(3b) 108.2 . . ? C(b3) C(31) H(3b) 108.2 . . ? H(3a) C(31) H(3b) 107.4 . . ? C(31) C(32) H(3c) 109.5 . . ? C(31) C(32) H(3d) 109.5 . . ? H(3c) C(32) H(3d) 109.5 . . ? C(31) C(32) H(3e) 109.5 . . ? H(3c) C(32) H(3e) 109.5 . . ? H(3d) C(32) H(3e) 109.5 . . ? C(b3) C(41) H(4a) 108.9 . . ? C(42) C(41) H(4a) 108.9 . . ? C(b3) C(41) H(4b) 108.9 . . ? C(42) C(41) H(4b) 108.9 . . ? H(4a) C(41) H(4b) 107.7 . . ? C(41) C(42) H(4c) 109.5 . . ? C(41) C(42) H(4d) 109.5 . . ? H(4c) C(42) H(4d) 109.5 . . ? C(41) C(42) H(4e) 109.5 . . ? H(4c) C(42) H(4e) 109.5 . . ? H(4d) C(42) H(4e) 109.5 . . ? C(b5) C(51) H(5a) 108.6 . . ? C(52) C(51) H(5a) 108.6 . . ? C(b5) C(51) H(5b) 108.6 . . ? C(52) C(51) H(5b) 108.6 . . ? H(5a) C(51) H(5b) 107.6 . . ? C(51) C(52) H(5c) 109.5 . . ? C(51) C(52) H(5d) 109.5 . . ? H(5c) C(52) H(5d) 109.5 . . ? C(51) C(52) H(5e) 109.5 . . ? H(5c) C(52) H(5e) 109.5 . . ? H(5d) C(52) H(5e) 109.5 . . ? C(b6) C(61) H(6a) 108.4 . . ? C(62) C(61) H(6a) 108.4 . . ? C(b6) C(61) H(6b) 108.4 . . ? C(62) C(61) H(6b) 108.4 . . ? H(6a) C(61) H(6b) 107.5 . . ? C(61) C(62) H(6c) 109.5 . . ? C(61) C(62) H(6d) 109.5 . . ? H(6c) C(62) H(6d) 109.5 . . ? C(61) C(62) H(6e) 109.5 . . ? H(6c) C(62) H(6e) 109.5 . . ? H(6d) C(62) H(6e) 109.5 . . ? C(72) C(71) H(7a) 108.9 . . ? C(b7) C(71) H(7a) 108.9 . . ? C(72) C(71) H(7b) 108.9 . . ? C(b7) C(71) H(7b) 108.9 . . ? H(7a) C(71) H(7b) 107.7 . . ? C(71) C(72) H(7c) 109.5 . . ? C(71) C(72) H(7d) 109.5 . . ? H(7c) C(72) H(7d) 109.5 . . ? C(71) C(72) H(7e) 109.5 . . ? H(7c) C(72) H(7e) 109.5 . . ? H(7d) C(72) H(7e) 109.5 . . ? C(b8) C(81) H(8a) 108.6 . . ? C(82) C(81) H(8a) 108.6 . . ? C(b8) C(81) H(8b) 108.6 . . ? C(82) C(81) H(8b) 108.6 . . ? H(8a) C(81) H(8b) 107.6 . . ? C(81) C(82) H(8c) 109.5 . . ? C(81) C(82) H(8d) 109.5 . . ? H(8c) C(82) H(8d) 109.5 . . ? C(81) C(82) H(8e) 109.5 . . ? H(8c) C(82) H(8e) 109.5 . . ? H(8d) C(82) H(8e) 109.5 . . ? Cl(12) C(1) H(1) 110.9 . . ? Cl(11) C(1) H(1) 110.9 . . ? Cl(12) C(1) H(2) 110.9 . . ? Cl(11) C(1) H(2) 110.9 . . ? H(1) C(1) H(2) 109.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N(4) Fe(1) N(1) C(a1) 20.6(8) . . . . ? N(3) Fe(1) N(1) C(a1) 99.3(10) . . . . ? N(2) Fe(1) N(1) C(a1) 176.6(9) . . . . ? Cl(1) Fe(1) N(1) C(a1) -84.0(8) . . . . ? N(4) Fe(1) N(1) C(a2) -170.7(8) . . . . ? N(3) Fe(1) N(1) C(a2) -92.0(10) . . . . ? N(2) Fe(1) N(1) C(a2) -14.6(8) . . . . ? Cl(1) Fe(1) N(1) C(a2) 84.7(8) . . . . ? N(4) Fe(1) N(2) C(a3) 97.1(10) . . . . ? N(1) Fe(1) N(2) C(a3) 20.6(8) . . . . ? N(3) Fe(1) N(2) C(a3) 173.5(8) . . . . ? Cl(1) Fe(1) N(2) C(a3) -80.6(8) . . . . ? N(4) Fe(1) N(2) C(a4) -97.8(10) . . . . ? N(1) Fe(1) N(2) C(a4) -174.4(8) . . . . ? N(3) Fe(1) N(2) C(a4) -21.5(7) . . . . ? Cl(1) Fe(1) N(2) C(a4) 84.5(7) . . . . ? N(4) Fe(1) N(3) C(a6) -18.5(8) . . . . ? N(1) Fe(1) N(3) C(a6) -97.2(9) . . . . ? N(2) Fe(1) N(3) C(a6) -174.6(8) . . . . ? Cl(1) Fe(1) N(3) C(a6) 86.2(7) . . . . ? N(4) Fe(1) N(3) C(a5) 177.2(8) . . . . ? N(1) Fe(1) N(3) C(a5) 98.5(9) . . . . ? N(2) Fe(1) N(3) C(a5) 21.1(8) . . . . ? Cl(1) Fe(1) N(3) C(a5) -78.1(8) . . . . ? N(1) Fe(1) N(4) C(a8) -23.6(8) . . . . ? N(3) Fe(1) N(4) C(a8) -176.4(8) . . . . ? N(2) Fe(1) N(4) C(a8) -100.1(10) . . . . ? Cl(1) Fe(1) N(4) C(a8) 77.5(8) . . . . ? N(1) Fe(1) N(4) C(a7) 171.5(8) . . . . ? N(3) Fe(1) N(4) C(a7) 18.7(8) . . . . ? N(2) Fe(1) N(4) C(a7) 95.0(10) . . . . ? Cl(1) Fe(1) N(4) C(a7) -87.4(8) . . . . ? C(a2) N(1) C(a1) C(m4) 178.2(10) . . . . ? Fe(1) N(1) C(a1) C(m4) -11.0(14) . . . . ? C(a2) N(1) C(a1) C(b1) 0.9(11) . . . . ? Fe(1) N(1) C(a1) C(b1) 171.7(7) . . . . ? C(a1) N(1) C(a2) C(m1) 175.5(10) . . . . ? Fe(1) N(1) C(a2) C(m1) 4.6(15) . . . . ? C(a1) N(1) C(a2) C(b2) -1.8(11) . . . . ? Fe(1) N(1) C(a2) C(b2) -172.7(6) . . . . ? C(a4) N(2) C(a3) C(m1) 176.5(9) . . . . ? Fe(1) N(2) C(a3) C(m1) -16.9(14) . . . . ? C(a4) N(2) C(a3) C(b3) -1.0(12) . . . . ? Fe(1) N(2) C(a3) C(b3) 165.6(7) . . . . ? C(a3) N(2) C(a4) C(m2) -176.7(10) . . . . ? Fe(1) N(2) C(a4) C(m2) 16.1(14) . . . . ? C(a3) N(2) C(a4) C(b4) 4.8(11) . . . . ? Fe(1) N(2) C(a4) C(b4) -162.4(6) . . . . ? C(a6) N(3) C(a5) C(m2) 179.5(9) . . . . ? Fe(1) N(3) C(a5) C(m2) -13.6(14) . . . . ? C(a6) N(3) C(a5) C(b5) 1.3(11) . . . . ? Fe(1) N(3) C(a5) C(b5) 168.1(7) . . . . ? C(a5) N(3) C(a6) C(m3) -179.0(10) . . . . ? Fe(1) N(3) C(a6) C(m3) 14.0(14) . . . . ? C(a5) N(3) C(a6) C(b6) -1.4(11) . . . . ? Fe(1) N(3) C(a6) C(b6) -168.4(7) . . . . ? C(a8) N(4) C(a7) C(m3) 178.7(10) . . . . ? Fe(1) N(4) C(a7) C(m3) -13.9(14) . . . . ? C(a8) N(4) C(a7) C(b7) 1.3(11) . . . . ? Fe(1) N(4) C(a7) C(b7) 168.7(7) . . . . ? C(a7) N(4) C(a8) C(m4) -174.1(10) . . . . ? Fe(1) N(4) C(a8) C(m4) 18.1(14) . . . . ? C(a7) N(4) C(a8) C(b8) 0.7(11) . . . . ? Fe(1) N(4) C(a8) C(b8) -167.0(7) . . . . ? N(1) C(a1) C(b1) C(b2) 0.3(12) . . . . ? C(m4) C(a1) C(b1) C(b2) -177.0(10) . . . . ? N(1) C(a1) C(b1) C(11) 176.6(9) . . . . ? C(m4) C(a1) C(b1) C(11) -0.6(17) . . . . ? C(a1) C(b1) C(b2) C(a2) -1.3(11) . . . . ? C(11) C(b1) C(b2) C(a2) -177.5(10) . . . . ? C(a1) C(b1) C(b2) C(21) 173.2(9) . . . . ? C(11) C(b1) C(b2) C(21) -3.0(17) . . . . ? N(1) C(a2) C(b2) C(b1) 2.0(11) . . . . ? C(m1) C(a2) C(b2) C(b1) -175.2(10) . . . . ? N(1) C(a2) C(b2) C(21) -172.7(8) . . . . ? C(m1) C(a2) C(b2) C(21) 10.1(16) . . . . ? N(2) C(a3) C(b3) C(41) -118.2(10) . . . . ? C(m1) C(a3) C(b3) C(41) 64.1(13) . . . . ? N(2) C(a3) C(b3) C(b4) -3.0(11) . . . . ? C(m1) C(a3) C(b3) C(b4) 179.3(9) . . . . ? N(2) C(a3) C(b3) C(31) 112.1(10) . . . . ? C(m1) C(a3) C(b3) C(31) -65.5(12) . . . . ? C(m2) C(a4) C(b4) O(1) -4.6(18) . . . . ? N(2) C(a4) C(b4) O(1) 174.0(10) . . . . ? C(m2) C(a4) C(b4) C(b3) 174.8(10) . . . . ? N(2) C(a4) C(b4) C(b3) -6.6(11) . . . . ? C(a3) C(b3) C(b4) O(1) -175.1(12) . . . . ? C(41) C(b3) C(b4) O(1) -56.2(15) . . . . ? C(31) C(b3) C(b4) O(1) 68.7(15) . . . . ? C(a3) C(b3) C(b4) C(a4) 5.6(11) . . . . ? C(41) C(b3) C(b4) C(a4) 124.5(9) . . . . ? C(31) C(b3) C(b4) C(a4) -110.7(10) . . . . ? C(m2) C(a5) C(b5) C(b6) -178.9(10) . . . . ? N(3) C(a5) C(b5) C(b6) -0.8(12) . . . . ? C(m2) C(a5) C(b5) C(51) 2.5(17) . . . . ? N(3) C(a5) C(b5) C(51) -179.3(9) . . . . ? C(a5) C(b5) C(b6) C(a6) -0.1(12) . . . . ? C(51) C(b5) C(b6) C(a6) 178.3(11) . . . . ? C(a5) C(b5) C(b6) C(61) -177.4(10) . . . . ? C(51) C(b5) C(b6) C(61) 1(2) . . . . ? C(m3) C(a6) C(b6) C(b5) 178.5(10) . . . . ? N(3) C(a6) C(b6) C(b5) 0.9(12) . . . . ? C(m3) C(a6) C(b6) C(61) -4.1(18) . . . . ? N(3) C(a6) C(b6) C(61) 178.3(10) . . . . ? N(4) C(a7) C(b7) C(b8) -2.9(12) . . . . ? C(m3) C(a7) C(b7) C(b8) 179.7(10) . . . . ? N(4) C(a7) C(b7) C(71) 176.0(10) . . . . ? C(m3) C(a7) C(b7) C(71) -1.4(18) . . . . ? C(a7) C(b7) C(b8) C(a8) 3.1(12) . . . . ? C(71) C(b7) C(b8) C(a8) -175.7(11) . . . . ? C(a7) C(b7) C(b8) C(81) 176.7(11) . . . . ? C(71) C(b7) C(b8) C(81) -2(2) . . . . ? N(4) C(a8) C(b8) C(b7) -2.5(12) . . . . ? C(m4) C(a8) C(b8) C(b7) 172.3(10) . . . . ? N(4) C(a8) C(b8) C(81) -176.3(10) . . . . ? C(m4) C(a8) C(b8) C(81) -1.4(18) . . . . ? N(2) C(a3) C(m1) C(a2) -1.2(17) . . . . ? C(b3) C(a3) C(m1) C(a2) 176.2(10) . . . . ? N(1) C(a2) C(m1) C(a3) 8.0(17) . . . . ? C(b2) C(a2) C(m1) C(a3) -175.0(9) . . . . ? N(2) C(a4) C(m2) C(a5) 0.5(18) . . . . ? C(b4) C(a4) C(m2) C(a5) 178.7(10) . . . . ? N(3) C(a5) C(m2) C(a4) -2.4(17) . . . . ? C(b5) C(a5) C(m2) C(a4) 175.5(10) . . . . ? N(3) C(a6) C(m3) C(a7) -1.2(18) . . . . ? C(b6) C(a6) C(m3) C(a7) -178.5(10) . . . . ? N(4) C(a7) C(m3) C(a6) 0.8(18) . . . . ? C(b7) C(a7) C(m3) C(a6) 177.9(11) . . . . ? N(4) C(a8) C(m4) C(a1) 1.1(18) . . . . ? C(b8) C(a8) C(m4) C(a1) -173.1(10) . . . . ? N(1) C(a1) C(m4) C(a8) -5.0(17) . . . . ? C(b1) C(a1) C(m4) C(a8) 172.0(11) . . . . ? C(b2) C(b1) C(11) C(12) 98.3(13) . . . . ? C(a1) C(b1) C(11) C(12) -77.1(13) . . . . ? C(b1) C(b2) C(21) C(22) -102.8(12) . . . . ? C(a2) C(b2) C(21) C(22) 70.7(13) . . . . ? C(a3) C(b3) C(31) C(32) -175.3(10) . . . . ? C(41) C(b3) C(31) C(32) 55.3(14) . . . . ? C(b4) C(b3) C(31) C(32) -66.3(13) . . . . ? C(a3) C(b3) C(41) C(42) 51.9(13) . . . . ? C(b4) C(b3) C(41) C(42) -58.0(12) . . . . ? C(31) C(b3) C(41) C(42) 179.9(9) . . . . ? C(b6) C(b5) C(51) C(52) -102.7(15) . . . . ? C(a5) C(b5) C(51) C(52) 75.5(14) . . . . ? C(b5) C(b6) C(61) C(62) 73.2(16) . . . . ? C(a6) C(b6) C(61) C(62) -103.6(13) . . . . ? C(b8) C(b7) C(71) C(72) -73.2(15) . . . . ? C(a7) C(b7) C(71) C(72) 108.2(13) . . . . ? C(b7) C(b8) C(81) C(82) -91.2(14) . . . . ? C(a8) C(b8) C(81) C(82) 81.2(15) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.001 _refine_diff_density_min -1.551 _refine_diff_density_rms 0.149