# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name 'Toyonari Sugimoto' _publ_contact_author_address ; Department of Chemistry, Graduate School of Science Osaka Prefecture University Gakuen-cho 1-2 Sakai Osaka 599-8570 JAPAN ; _publ_contact_author_email TOYONARI@C.S.OSAKAFU-U.AC.JP _publ_section_title ; Metal-semiconductor structural phase transitions and antiferromagnetic orderings in (Benzo-TTFVO)2*MX4 (M = Fe, Ga; X = Cl, Br) salts ; loop_ _publ_author_name H.Aruga-Katori H.Fujiwara M.Hagiwara T.Hiraok T.Ishida ; S.Kimura ; A.Kuribayashi T.Mori K.Murata H.Nakazumi S.Noguchi K.Yokogawa data__(Benzo-TTFVO)2FeCl4 _database_code_depnum_ccdc_archive 'CCDC 618830' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C13 H6 Cl2 Fe0.50 O S6 ' _chemical_formula_moiety 'C13 H6 Cl2 Fe0.50 O S6 ' _chemical_formula_weight 469.38 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 38.84(3) _cell_length_b 7.001(5) _cell_length_c 13.023(9) _cell_angle_alpha 90 _cell_angle_beta 105.84(3) _cell_angle_gamma 90 _cell_volume 3407(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 10071 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.830 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1880.00 _exptl_absorpt_coefficient_mu 1.520 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 32468 _diffrn_reflns_av_R_equivalents 0.106 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9960 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9960 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3901 _reflns_number_gt 1870 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0600 _refine_ls_wR_factor_ref 0.0640 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1870 _refine_ls_number_parameters 210 _refine_ls_goodness_of_fit_ref 1.140 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 10.5297 0.6106 8.8399 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.90 _refine_diff_density_min -0.57 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.5000 0.4990(2) 0.2500 0.0659(4) Uani 1.00 1 d . . . Cl(1) Cl 0.46282(8) 0.6769(4) 0.3038(2) 0.133(1) Uani 1.00 1 d . . . Cl(2) Cl 0.53094(5) 0.3152(4) 0.3762(2) 0.0999(7) Uani 1.00 1 d . . . S(1) S 0.20841(4) 0.1382(2) 0.3040(1) 0.0530(4) Uani 1.00 1 d . . . S(2) S 0.23567(4) 0.1343(2) 0.1144(1) 0.0519(4) Uani 1.00 1 d . . . S(3) S 0.28597(4) 0.1350(2) 0.4566(1) 0.0529(4) Uani 1.00 1 d . . . S(4) S 0.31694(4) 0.1281(2) 0.2745(1) 0.0502(4) Uani 1.00 1 d . . . S(5) S 0.40107(4) 0.1238(3) 0.3037(1) 0.0669(5) Uani 1.00 1 d . . . S(6) S 0.41502(4) 0.1510(3) 0.5332(1) 0.0698(5) Uani 1.00 1 d . . . O(1) O 0.3512(1) 0.1482(6) 0.5841(3) 0.067(1) Uani 1.00 1 d . . . C(1) C 0.1166(2) 0.1393(9) 0.0717(6) 0.064(2) Uani 1.00 1 d . . . C(2) C 0.1292(2) 0.1350(9) -0.0180(6) 0.066(2) Uani 1.00 1 d . . . C(3) C 0.1396(2) 0.1366(8) 0.1721(5) 0.058(2) Uani 1.00 1 d . . . C(4) C 0.1653(2) 0.1391(8) -0.0093(5) 0.064(2) Uani 1.00 1 d . . . C(5) C 0.1764(1) 0.1374(7) 0.1807(4) 0.049(1) Uani 1.00 1 d . . . C(6) C 0.1891(1) 0.1373(8) 0.0902(4) 0.052(2) Uani 1.00 1 d . . . C(7) C 0.2450(1) 0.1334(7) 0.2531(4) 0.047(1) Uani 1.00 1 d . . . C(8) C 0.2791(1) 0.1326(7) 0.3196(4) 0.046(1) Uani 1.00 1 d . . . C(9) C 0.3336(1) 0.1418(8) 0.4914(5) 0.050(1) Uani 1.00 1 d . . . C(10) C 0.3475(1) 0.1362(7) 0.4003(5) 0.052(2) Uani 1.00 1 d . . . C(11) C 0.3841(2) 0.1369(8) 0.4118(5) 0.055(2) Uani 1.00 1 d . . . C(12) C 0.4452(2) 0.137(1) 0.3772(7) 0.080(2) Uani 1.00 1 d . . . C(13) C 0.4515(2) 0.151(1) 0.4813(8) 0.083(2) Uani 1.00 1 d . . . H(1) H 0.0915 0.1445 0.0634 0.076 Uiso 1.00 1 c . . . H(2) H 0.1127 0.1286 -0.0867 0.076 Uiso 1.00 1 c . . . H(3) H 0.1311 0.1341 0.2339 0.072 Uiso 1.00 1 c . . . H(4) H 0.1735 0.1433 -0.0716 0.077 Uiso 1.00 1 c . . . H(5) H 0.4642 0.134 0.3440 0.099 Uiso 1.00 1 c . . . H(6) H 0.4752 0.161 0.5264 0.099 Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe(1) 0.0645(8) 0.0658(8) 0.0655(8) 0.0000 0.0145(6) 0.0000 Cl(1) 0.140(2) 0.139(2) 0.125(2) 0.056(2) 0.044(2) -0.019(2) Cl(2) 0.067(1) 0.121(2) 0.097(1) -0.004(1) -0.002(1) 0.035(1) S(1) 0.0508(7) 0.0633(8) 0.0489(7) -0.0014(7) 0.0206(6) -0.0016(7) S(2) 0.0597(8) 0.0511(8) 0.0500(8) 0.0032(7) 0.0237(7) -0.0014(7) S(3) 0.0553(8) 0.0583(8) 0.0502(7) -0.0004(7) 0.0232(6) -0.0009(7) S(4) 0.0530(7) 0.0512(8) 0.0508(7) 0.0018(6) 0.0217(6) 0.0015(7) S(5) 0.0597(9) 0.073(1) 0.077(1) -0.0010(8) 0.0332(8) 0.0023(9) S(6) 0.0590(9) 0.071(1) 0.076(1) 0.0035(8) 0.0112(8) 0.0021(9) O(1) 0.061(2) 0.082(3) 0.056(2) 0.003(2) 0.012(2) 0.004(2) C(1) 0.056(4) 0.060(4) 0.074(4) 0.005(3) 0.014(3) 0.000(3) C(2) 0.063(4) 0.059(4) 0.067(4) -0.000(3) 0.002(3) -0.008(3) C(3) 0.057(3) 0.047(3) 0.075(4) -0.000(3) 0.026(3) 0.001(3) C(4) 0.085(4) 0.051(3) 0.056(3) 0.002(3) 0.020(3) -0.000(3) C(5) 0.055(3) 0.040(3) 0.054(3) -0.002(2) 0.020(3) -0.003(3) C(6) 0.061(3) 0.044(3) 0.051(3) 0.001(3) 0.017(3) -0.003(3) C(7) 0.054(3) 0.036(3) 0.053(3) -0.000(2) 0.019(3) -0.004(3) C(8) 0.048(3) 0.042(3) 0.050(3) -0.004(2) 0.014(2) -0.003(2) C(9) 0.053(3) 0.049(3) 0.049(3) 0.005(3) 0.014(3) 0.000(3) C(10) 0.053(3) 0.044(3) 0.063(3) 0.003(3) 0.022(3) 0.002(3) C(11) 0.056(3) 0.042(3) 0.067(3) -0.001(3) 0.017(3) 0.006(3) C(12) 0.059(4) 0.075(4) 0.115(6) -0.003(3) 0.040(4) 0.001(5) C(13) 0.051(4) 0.081(5) 0.115(6) -0.010(3) 0.021(4) -0.004(5) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe(1) Cl(1) 2.163(3) yes . . Fe(1) Cl(2) 2.173(2) yes . . S(1) C(5) 1.743(5) yes . . S(1) C(7) 1.724(6) yes . . S(2) C(6) 1.751(6) yes . . S(2) C(7) 1.743(6) yes . . S(3) C(8) 1.730(6) yes . . S(3) C(9) 1.782(6) yes . . S(4) C(8) 1.726(6) yes . . S(4) C(10) 1.743(5) yes . . S(5) C(11) 1.712(7) yes . . S(5) C(12) 1.724(7) yes . . S(6) C(11) 1.708(6) yes . . S(6) C(13) 1.728(9) yes . . O(1) C(9) 1.215(7) yes . . C(1) C(2) 1.39(1) yes . . C(1) C(3) 1.370(9) yes . . C(1) H(1) 0.950 no . . C(2) C(4) 1.37(1) yes . . C(2) H(2) 0.950 no . . C(3) C(5) 1.402(9) yes . . C(3) H(3) 0.95 no . . C(4) C(6) 1.372(8) yes . . C(4) H(4) 0.95 no . . C(5) C(6) 1.395(9) yes . . C(7) C(8) 1.372(7) yes . . C(9) C(10) 1.430(9) yes . . C(10) C(11) 1.388(9) yes . . C(12) C(13) 1.31(1) yes . . C(12) H(5) 0.95 no . . C(13) H(6) 0.95 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Fe(1) Cl(2) 112.1(1) yes . . . C(5) S(1) C(7) 95.8(3) yes . . . C(6) S(2) C(7) 95.6(3) yes . . . C(8) S(3) C(9) 96.9(3) yes . . . C(8) S(4) C(10) 96.0(3) yes . . . C(11) S(5) C(12) 95.1(4) yes . . . C(11) S(6) C(13) 94.8(4) yes . . . C(2) C(1) C(3) 120.9(6) yes . . . C(2) C(1) H(1) 119.6 no . . . C(3) C(1) H(1) 119.5 no . . . C(4) C(2) H(2) 119.4 no . . . C(4) C(2) C(1) 121.3(6) yes . . . H(2) C(2) C(1) 119.4 no . . . C(5) C(3) H(3) 121.0 no . . . C(5) C(3) C(1) 117.6(7) yes . . . H(3) C(3) C(1) 121.4 no . . . C(6) C(4) H(4) 120.6 no . . . C(6) C(4) C(2) 119.1(7) yes . . . H(4) C(4) C(2) 120.3 no . . . C(6) C(5) S(1) 116.8(4) yes . . . C(6) C(5) C(3) 121.3(5) yes . . . S(1) C(5) C(3) 121.9(5) yes . . . S(2) C(6) C(4) 124.6(5) yes . . . S(2) C(6) C(5) 115.7(4) yes . . . C(4) C(6) C(5) 119.7(6) yes . . . C(8) C(7) S(1) 120.9(5) yes . . . C(8) C(7) S(2) 123.1(5) yes . . . S(1) C(7) S(2) 116.0(3) yes . . . S(3) C(8) S(4) 116.5(3) yes . . . S(3) C(8) C(7) 120.1(5) yes . . . S(4) C(8) C(7) 123.5(5) yes . . . C(10) C(9) S(3) 112.9(4) yes . . . C(10) C(9) O(1) 125.9(5) yes . . . S(3) C(9) O(1) 121.2(5) yes . . . C(11) C(10) S(4) 121.0(5) yes . . . C(11) C(10) C(9) 121.2(5) yes . . . S(4) C(10) C(9) 117.8(4) yes . . . S(5) C(11) S(6) 115.7(4) yes . . . S(5) C(11) C(10) 121.6(5) yes . . . S(6) C(11) C(10) 122.7(5) yes . . . C(13) C(12) H(5) 121.5 no . . . C(13) C(12) S(5) 116.9(7) yes . . . H(5) C(12) S(5) 121.6 no . . . H(6) C(13) S(6) 121 no . . . H(6) C(13) C(12) 121 no . . . S(6) C(13) C(12) 117.6(6) yes . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Fe(1) Cl(1) 2.163(3) yes . 55501 Fe(1) Cl(1) 2.163(3) yes . 65502 Fe(1) Cl(2) 2.173(2) yes . 55501 Fe(1) Cl(2) 2.173(2) yes . 65502 Cl(1) Fe(1) 2.163(3) yes . 55501 Cl(1) Cl(1) 3.537(5) yes . 65502 Cl(1) Cl(2) 3.598(4) yes . 55501 Cl(1) Cl(2) 3.503(4) yes . 65502 Cl(1) C(1) 3.865(8) yes . 55506 Cl(1) C(12) 3.482(8) yes . 56501 Cl(2) Fe(1) 2.173(2) yes . 55501 Cl(2) Cl(1) 3.598(4) yes . 55501 Cl(2) Cl(1) 3.503(4) yes . 65502 Cl(2) Cl(2) 3.503(3) yes . 65502 Cl(2) C(1) 3.608(6) yes . 55508 Cl(2) C(2) 3.705(7) yes . 55508 Cl(2) C(12) 3.558(8) yes . 55501 Cl(2) C(12) 3.87(1) yes . 65502 Cl(2) C(13) 3.876(9) yes . 55501 S(1) S(2) 2.941(2) yes . 55501 S(1) S(3) 3.123(2) yes . 55501 S(1) S(4) 3.771(2) yes . 54506 S(1) S(4) 3.637(2) yes . 55506 S(1) C(3) 2.754(6) yes . 55501 S(1) C(4) 3.835(7) yes . 55504 S(1) C(6) 2.679(6) yes . 55501 S(1) C(8) 2.698(6) yes . 55501 S(2) S(1) 2.941(2) yes . 55501 S(2) S(2) 3.815(2) yes . 55507 S(2) S(3) 3.655(2) yes . 54506 S(2) S(3) 3.664(2) yes . 55506 S(2) S(4) 3.274(2) yes . 55501 S(2) C(4) 2.770(7) yes . 55501 S(2) C(5) 2.671(7) yes . 55501 S(2) C(7) 3.890(5) yes . 54506 S(2) C(7) 3.879(5) yes . 55506 S(2) C(8) 2.744(5) yes . 55501 S(2) C(8) 3.698(5) yes . 54506 S(2) C(8) 3.676(5) yes . 55506 S(3) S(1) 3.123(2) yes . 55501 S(3) S(2) 3.713(2) yes . 55504 S(3) S(2) 3.664(2) yes . 54506 S(3) S(2) 3.655(2) yes . 55506 S(3) S(4) 2.938(2) yes . 55501 S(3) O(1) 2.626(4) yes . 55501 S(3) C(6) 3.711(6) yes . 54506 S(3) C(6) 3.742(6) yes . 55506 S(3) C(7) 2.693(5) yes . 55501 S(3) C(10) 2.684(7) yes . 55501 S(4) S(1) 3.637(2) yes . 54506 S(4) S(1) 3.771(2) yes . 55506 S(4) S(2) 3.274(2) yes . 55501 S(4) S(3) 2.938(2) yes . 55501 S(4) S(5) 3.185(2) yes . 55501 S(4) O(1) 3.888(4) yes . 55501 S(4) C(3) 3.812(6) yes . 54506 S(4) C(5) 3.483(5) yes . 54506 S(4) C(5) 3.611(5) yes . 55506 S(4) C(6) 3.897(6) yes . 54506 S(4) C(7) 2.733(6) yes . 55501 S(4) C(9) 2.722(6) yes . 55501 S(4) C(11) 2.731(6) yes . 55501 S(5) S(4) 3.185(2) yes . 55501 S(5) S(6) 2.895(3) yes . 55501 S(5) C(3) 3.809(6) yes . 54506 S(5) C(10) 2.711(7) yes . 55501 S(5) C(13) 2.599(8) yes . 55501 S(6) Cl(1) 3.707(3) yes . 56504 S(6) S(5) 2.895(3) yes . 55501 S(6) O(1) 2.734(5) yes . 55501 S(6) C(1) 3.760(6) yes . 55506 S(6) C(2) 3.780(6) yes . 55506 S(6) C(9) 3.059(6) yes . 55501 S(6) C(10) 2.721(5) yes . 55501 S(6) C(12) 2.61(1) yes . 55501 O(1) S(3) 2.626(4) yes . 55501 O(1) S(4) 3.888(4) yes . 55501 O(1) S(4) 3.670(5) yes . 55504 O(1) S(5) 3.540(4) yes . 55504 O(1) S(6) 2.734(5) yes . 55501 O(1) C(2) 3.819(8) yes . 54506 O(1) C(2) 3.646(8) yes . 55506 O(1) C(4) 3.704(7) yes . 54506 O(1) C(4) 3.582(7) yes . 55506 O(1) C(8) 3.802(6) yes . 55501 O(1) C(10) 2.359(8) yes . 55501 O(1) C(11) 2.870(9) yes . 55501 C(1) Cl(1) 3.865(8) yes . 54506 C(1) S(6) 3.760(6) yes . 54506 C(1) C(4) 2.40(1) yes . 55501 C(1) C(5) 2.370(8) yes . 55501 C(1) C(6) 2.761(9) yes . 55501 C(1) C(10) 3.770(8) yes . 54506 C(1) C(10) 3.729(8) yes . 55506 C(1) C(11) 3.525(8) yes . 54506 C(1) C(11) 3.491(8) yes . 55506 C(2) S(6) 3.780(6) yes . 54506 C(2) O(1) 3.646(8) yes . 54506 C(2) O(1) 3.819(8) yes . 55506 C(2) C(3) 2.40(1) yes . 55501 C(2) C(5) 2.732(8) yes . 55501 C(2) C(6) 2.367(8) yes . 55501 C(2) C(9) 3.722(8) yes . 54506 C(2) C(9) 3.811(8) yes . 55506 C(2) C(10) 3.821(8) yes . 54506 C(2) C(10) 3.837(8) yes . 55506 C(2) C(11) 3.838(9) yes . 54506 C(2) C(11) 3.863(9) yes . 55506 C(3) S(1) 2.754(6) yes . 55501 C(3) S(4) 3.812(6) yes . 55506 C(3) S(5) 3.809(6) yes . 55506 C(3) C(2) 2.40(1) yes . 55501 C(3) C(4) 2.80(1) yes . 55501 C(3) C(6) 2.44(1) yes . 55501 C(3) C(10) 3.697(8) yes . 54506 C(3) C(10) 3.692(8) yes . 55506 C(3) C(11) 3.706(8) yes . 54506 C(3) C(11) 3.710(8) yes . 55506 C(4) S(2) 2.770(7) yes . 55501 C(4) O(1) 3.582(7) yes . 54506 C(4) O(1) 3.704(7) yes . 55506 C(4) C(1) 2.40(1) yes . 55501 C(4) C(3) 2.80(1) yes . 55501 C(4) C(5) 2.393(9) yes . 55501 C(4) C(9) 3.489(8) yes . 54506 C(4) C(9) 3.527(8) yes . 55506 C(4) C(10) 3.879(8) yes . 54506 C(4) C(10) 3.842(8) yes . 55506 C(5) S(2) 2.671(7) yes . 55501 C(5) S(4) 3.611(5) yes . 54506 C(5) S(4) 3.483(5) yes . 55506 C(5) C(1) 2.370(8) yes . 55501 C(5) C(2) 2.732(8) yes . 55501 C(5) C(4) 2.393(9) yes . 55501 C(5) C(7) 2.573(7) yes . 55501 C(5) C(8) 3.875(7) yes . 55506 C(5) C(10) 3.709(7) yes . 54506 C(5) C(10) 3.693(7) yes . 55506 C(6) S(1) 2.679(6) yes . 55501 C(6) S(3) 3.742(6) yes . 54506 C(6) S(3) 3.711(6) yes . 55506 C(6) S(4) 3.897(6) yes . 55506 C(6) C(1) 2.761(9) yes . 55501 C(6) C(2) 2.367(8) yes . 55501 C(6) C(3) 2.44(1) yes . 55501 C(6) C(7) 2.589(7) yes . 55501 C(6) C(8) 3.821(7) yes . 54506 C(6) C(8) 3.760(7) yes . 55506 C(6) C(9) 3.665(8) yes . 54506 C(6) C(9) 3.724(8) yes . 55506 C(6) C(10) 3.800(8) yes . 54506 C(6) C(10) 3.785(8) yes . 55506 C(7) S(2) 3.879(5) yes . 54506 C(7) S(2) 3.890(5) yes . 55506 C(7) S(3) 2.693(5) yes . 55501 C(7) S(4) 2.733(6) yes . 55501 C(7) C(5) 2.573(7) yes . 55501 C(7) C(6) 2.589(7) yes . 55501 C(7) C(7) 3.526(7) yes . 54506 C(7) C(7) 3.526(7) yes . 55506 C(7) C(8) 3.685(7) yes . 54506 C(7) C(8) 3.675(7) yes . 55506 C(8) S(1) 2.698(6) yes . 55501 C(8) S(2) 2.744(5) yes . 55501 C(8) S(2) 3.676(5) yes . 54506 C(8) S(2) 3.698(5) yes . 55506 C(8) O(1) 3.802(6) yes . 55501 C(8) C(5) 3.875(7) yes . 54506 C(8) C(6) 3.760(7) yes . 54506 C(8) C(6) 3.821(7) yes . 55506 C(8) C(7) 3.675(7) yes . 54506 C(8) C(7) 3.685(7) yes . 55506 C(8) C(9) 2.628(7) yes . 55501 C(8) C(10) 2.577(7) yes . 55501 C(9) S(4) 2.722(6) yes . 55501 C(9) S(6) 3.059(6) yes . 55501 C(9) C(2) 3.811(8) yes . 54506 C(9) C(2) 3.722(8) yes . 55506 C(9) C(4) 3.527(8) yes . 54506 C(9) C(4) 3.489(8) yes . 55506 C(9) C(6) 3.724(8) yes . 54506 C(9) C(6) 3.665(8) yes . 55506 C(9) C(8) 2.628(7) yes . 55501 C(9) C(11) 2.46(1) yes . 55501 C(10) S(3) 2.684(7) yes . 55501 C(10) S(5) 2.711(7) yes . 55501 C(10) S(6) 2.721(5) yes . 55501 C(10) O(1) 2.359(8) yes . 55501 C(10) C(1) 3.729(8) yes . 54506 C(10) C(1) 3.770(8) yes . 55506 C(10) C(2) 3.837(8) yes . 54506 C(10) C(2) 3.821(8) yes . 55506 C(10) C(3) 3.692(8) yes . 54506 C(10) C(3) 3.697(8) yes . 55506 C(10) C(4) 3.842(8) yes . 54506 C(10) C(4) 3.879(8) yes . 55506 C(10) C(5) 3.693(7) yes . 54506 C(10) C(5) 3.709(7) yes . 55506 C(10) C(6) 3.785(8) yes . 54506 C(10) C(6) 3.800(8) yes . 55506 C(10) C(8) 2.577(7) yes . 55501 C(10) C(12) 3.89(1) yes . 55501 C(10) C(13) 3.888(9) yes . 55501 C(11) S(4) 2.731(6) yes . 55501 C(11) O(1) 2.870(9) yes . 55501 C(11) C(1) 3.491(8) yes . 54506 C(11) C(1) 3.525(8) yes . 55506 C(11) C(2) 3.863(9) yes . 54506 C(11) C(2) 3.838(9) yes . 55506 C(11) C(3) 3.710(8) yes . 54506 C(11) C(3) 3.706(8) yes . 55506 C(11) C(9) 2.46(1) yes . 55501 C(11) C(12) 2.54(1) yes . 55501 C(11) C(13) 2.528(9) yes . 55501 C(12) Cl(1) 3.482(8) yes . 54501 C(12) Cl(2) 3.558(8) yes . 55501 C(12) Cl(2) 3.87(1) yes . 65502 C(12) S(6) 2.61(1) yes . 55501 C(12) C(10) 3.89(1) yes . 55501 C(12) C(11) 2.54(1) yes . 55501 C(13) Cl(2) 3.876(9) yes . 55501 C(13) S(5) 2.599(8) yes . 55501 C(13) C(10) 3.888(9) yes . 55501 C(13) C(11) 2.528(9) yes . 55501 #============================================================================== #===END #============================================================================== data___(Benzo-TTFVO)2GaCl4 _database_code_depnum_ccdc_archive 'CCDC 618831' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C13 H6 Cl2 Ga0.50 O S6 ' _chemical_formula_moiety 'C13 H6 Cl2 Ga0.50 O S6 ' _chemical_formula_weight 476.32 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 38.916(9) _cell_length_b 6.9981(13) _cell_length_c 13.017(3) _cell_angle_alpha 90 _cell_angle_beta 105.893(2) _cell_angle_gamma 90 _cell_volume 3409.4(12) _cell_formula_units_Z 8 _cell_measurement_reflns_used 4227 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 293.1 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 1.856 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1900.00 _exptl_absorpt_coefficient_mu 1.884 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 30952 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9965 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9965 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3903 _reflns_number_gt 1804 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.0460 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1804 _refine_ls_number_parameters 210 _refine_ls_goodness_of_fit_ref 1.156 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 23.6445 -14.3505 20.8642 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.20 _refine_diff_density_min -0.61 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ga Ga 0.231 1.608 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ga(1) Ga 0.5000 0.4979(2) 0.2500 0.0495(3) Uani 1.00 1 d . . . Cl(1) Cl 0.46338(7) 0.6749(4) 0.3045(2) 0.1071(8) Uani 1.00 1 d . . . Cl(2) Cl 0.53091(4) 0.3162(3) 0.3750(2) 0.0809(6) Uani 1.00 1 d . . . S(1) S 0.20840(3) 0.1376(2) 0.30436(9) 0.0391(3) Uani 1.00 1 d . . . S(2) S 0.23549(3) 0.1339(2) 0.11437(9) 0.0384(3) Uani 1.00 1 d . . . S(3) S 0.28594(3) 0.1342(2) 0.45666(9) 0.0386(3) Uani 1.00 1 d . . . S(4) S 0.31681(3) 0.1276(2) 0.27381(9) 0.0364(3) Uani 1.00 1 d . . . S(5) S 0.40109(4) 0.1235(2) 0.30370(12) 0.0523(4) Uani 1.00 1 d . . . S(6) S 0.41504(4) 0.1506(2) 0.53319(12) 0.0554(4) Uani 1.00 1 d . . . O(1) O 0.35110(10) 0.1484(6) 0.5846(3) 0.0537(12) Uani 1.00 1 d . . . C(1) C 0.1162(1) 0.1365(8) 0.0709(5) 0.048(2) Uani 1.00 1 d . . . C(2) C 0.1288(2) 0.1354(8) -0.0202(4) 0.050(2) Uani 1.00 1 d . . . C(3) C 0.1396(1) 0.1354(8) 0.1712(5) 0.043(1) Uani 1.00 1 d . . . C(4) C 0.1652(2) 0.1374(8) -0.0096(4) 0.048(2) Uani 1.00 1 d . . . C(5) C 0.17614(13) 0.1366(7) 0.1816(4) 0.0343(12) Uani 1.00 1 d . . . C(6) C 0.18888(13) 0.1366(7) 0.0909(4) 0.0343(12) Uani 1.00 1 d . . . C(7) C 0.24479(13) 0.1339(7) 0.2526(4) 0.0355(12) Uani 1.00 1 d . . . C(8) C 0.27914(13) 0.1311(7) 0.3192(4) 0.0340(12) Uani 1.00 1 d . . . C(9) C 0.33377(13) 0.1400(8) 0.4914(4) 0.0368(13) Uani 1.00 1 d . . . C(10) C 0.34736(13) 0.1358(7) 0.3994(4) 0.0339(12) Uani 1.00 1 d . . . C(11) C 0.38391(13) 0.1366(8) 0.4123(4) 0.0401(13) Uani 1.00 1 d . . . C(12) C 0.4449(2) 0.1371(10) 0.3763(6) 0.062(2) Uani 1.00 1 d . . . C(13) C 0.4517(2) 0.1499(10) 0.4806(6) 0.064(2) Uani 1.00 1 d . . . H(1) H 0.0912 0.1395 0.0632 0.056 Uiso 1.00 1 c . . . H(2) H 0.1123 0.1319 -0.0891 0.056 Uiso 1.00 1 c . . . H(3) H 0.1310 0.1331 0.2328 0.052 Uiso 1.00 1 c . . . H(4) H 0.1738 0.1403 -0.0712 0.056 Uiso 1.00 1 c . . . H(5) H 0.4637 0.1349 0.3426 0.077 Uiso 1.00 1 c . . . H(6) H 0.4754 0.1588 0.5250 0.075 Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ga(1) 0.0432(5) 0.0568(6) 0.0449(5) 0.0000 0.0062(4) 0.0000 Cl(1) 0.103(2) 0.119(2) 0.103(2) 0.045(2) 0.0354(13) -0.022(1) Cl(2) 0.0448(9) 0.107(2) 0.0758(11) -0.0038(9) -0.0088(7) 0.0317(11) S(1) 0.0345(6) 0.0551(8) 0.0298(5) -0.0009(6) 0.0123(5) -0.0009(6) S(2) 0.0426(7) 0.0431(8) 0.0325(6) 0.0034(6) 0.0152(5) -0.0001(6) S(3) 0.0366(6) 0.0495(8) 0.0332(6) 0.0001(6) 0.0157(5) -0.0011(6) S(4) 0.0357(6) 0.0429(7) 0.0333(6) 0.0011(6) 0.0142(5) 0.0015(6) S(5) 0.0419(7) 0.0635(10) 0.0573(8) -0.0000(7) 0.0235(7) 0.0029(8) S(6) 0.0421(7) 0.0649(10) 0.0530(8) 0.0032(7) 0.0025(6) -0.0000(8) O(1) 0.048(2) 0.079(3) 0.033(2) 0.006(2) 0.010(2) -0.001(2) C(1) 0.037(3) 0.051(3) 0.053(3) -0.002(3) 0.004(2) -0.004(3) C(2) 0.046(3) 0.053(3) 0.043(3) -0.005(3) -0.003(2) -0.003(3) C(3) 0.041(3) 0.038(3) 0.051(3) 0.002(3) 0.014(2) -0.005(3) C(4) 0.057(3) 0.047(3) 0.036(3) 0.001(3) 0.007(2) -0.004(3) C(5) 0.037(2) 0.028(3) 0.038(2) -0.004(2) 0.010(2) -0.003(2) C(6) 0.040(3) 0.030(3) 0.035(2) 0.001(2) 0.015(2) -0.005(2) C(7) 0.039(3) 0.032(3) 0.034(2) 0.002(2) 0.009(2) 0.000(2) C(8) 0.038(3) 0.029(2) 0.036(2) -0.001(2) 0.013(2) -0.003(2) C(9) 0.035(2) 0.040(3) 0.039(2) -0.004(2) 0.015(2) -0.003(2) C(10) 0.035(2) 0.034(3) 0.035(2) 0.000(2) 0.011(2) -0.003(2) C(11) 0.035(3) 0.040(3) 0.047(3) -0.001(2) 0.015(2) -0.001(3) C(12) 0.036(3) 0.063(4) 0.094(5) 0.001(3) 0.029(3) 0.011(4) C(13) 0.030(3) 0.066(4) 0.092(5) -0.005(3) 0.011(3) 0.000(4) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ga(1) Cl(1) 2.150(3) yes . . Ga(1) Cl(2) 2.154(2) yes . . S(1) C(5) 1.741(4) yes . . S(1) C(7) 1.727(6) yes . . S(2) C(6) 1.755(5) yes . . S(2) C(7) 1.735(5) yes . . S(3) C(8) 1.735(5) yes . . S(3) C(9) 1.792(5) yes . . S(4) C(8) 1.724(6) yes . . S(4) C(10) 1.740(4) yes . . S(5) C(11) 1.724(6) yes . . S(5) C(12) 1.711(6) yes . . S(6) C(11) 1.706(5) yes . . S(6) C(13) 1.742(8) yes . . O(1) C(9) 1.218(6) yes . . C(1) C(2) 1.402(9) yes . . C(1) C(3) 1.371(7) yes . . C(1) H(1) 0.950 no . . C(2) C(4) 1.384(9) yes . . C(2) H(2) 0.950 no . . C(3) C(5) 1.392(8) yes . . C(3) H(3) 0.950 no . . C(4) C(6) 1.379(6) yes . . C(4) H(4) 0.950 no . . C(5) C(6) 1.401(8) yes . . C(7) C(8) 1.380(6) yes . . C(9) C(10) 1.435(8) yes . . C(10) C(11) 1.386(7) yes . . C(12) C(13) 1.31(1) yes . . C(12) H(5) 0.95 no . . C(13) H(6) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Ga(1) Cl(2) 111.97(9) yes . . . C(5) S(1) C(7) 96.0(2) yes . . . C(6) S(2) C(7) 95.3(2) yes . . . C(8) S(3) C(9) 96.6(2) yes . . . C(8) S(4) C(10) 95.9(2) yes . . . C(11) S(5) C(12) 95.5(3) yes . . . C(11) S(6) C(13) 95.0(3) yes . . . C(2) C(1) C(3) 120.7(5) yes . . . C(2) C(1) H(1) 119.7 no . . . C(3) C(1) H(1) 119.6 no . . . C(4) C(2) H(2) 120.1 no . . . C(4) C(2) C(1) 120.0(5) yes . . . H(2) C(2) C(1) 119.9 no . . . C(5) C(3) H(3) 120.3 no . . . C(5) C(3) C(1) 119.1(6) yes . . . H(3) C(3) C(1) 120.6 no . . . C(6) C(4) H(4) 120.1 no . . . C(6) C(4) C(2) 119.6(6) yes . . . H(4) C(4) C(2) 120.3 no . . . C(6) C(5) S(1) 116.2(4) yes . . . C(6) C(5) C(3) 120.4(4) yes . . . S(1) C(5) C(3) 123.4(4) yes . . . S(2) C(6) C(4) 123.8(5) yes . . . S(2) C(6) C(5) 116.1(3) yes . . . C(4) C(6) C(5) 120.0(5) yes . . . C(8) C(7) S(1) 120.8(4) yes . . . C(8) C(7) S(2) 122.9(4) yes . . . S(1) C(7) S(2) 116.4(3) yes . . . S(3) C(8) S(4) 116.7(3) yes . . . S(3) C(8) C(7) 119.7(4) yes . . . S(4) C(8) C(7) 123.6(4) yes . . . C(10) C(9) S(3) 112.6(3) yes . . . C(10) C(9) O(1) 127.0(5) yes . . . S(3) C(9) O(1) 120.4(4) yes . . . C(11) C(10) S(4) 121.9(4) yes . . . C(11) C(10) C(9) 120.0(4) yes . . . S(4) C(10) C(9) 118.1(4) yes . . . S(5) C(11) S(6) 115.0(3) yes . . . S(5) C(11) C(10) 121.1(4) yes . . . S(6) C(11) C(10) 123.9(4) yes . . . C(13) C(12) H(5) 121.2 no . . . C(13) C(12) S(5) 117.5(6) yes . . . H(5) C(12) S(5) 121.4 no . . . H(6) C(13) S(6) 121.7 no . . . H(6) C(13) C(12) 121.3 no . . . S(6) C(13) C(12) 117.0(5) yes . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cl(1) Cl(1) 3.515(4) yes . 65502 Cl(1) Cl(2) 3.568(3) yes . 55501 Cl(1) Cl(2) 3.478(3) yes . 65502 Cl(1) C(1) 3.879(7) yes . 55506 Cl(1) C(12) 3.496(7) yes . 56501 Cl(2) Cl(1) 3.568(3) yes . 55501 Cl(2) Cl(1) 3.478(3) yes . 65502 Cl(2) Cl(2) 3.477(2) yes . 65502 Cl(2) C(1) 3.605(5) yes . 55508 Cl(2) C(2) 3.693(6) yes . 55508 Cl(2) C(12) 3.578(7) yes . 55501 Cl(2) C(12) 3.852(9) yes . 65502 Cl(2) C(13) 3.883(8) yes . 55501 S(1) S(2) 2.942(2) yes . 55501 S(1) S(3) 3.124(1) yes . 55501 S(1) S(4) 3.767(2) yes . 54506 S(1) S(4) 3.635(2) yes . 55506 S(1) C(3) 2.764(5) yes . 55501 S(1) C(4) 3.825(6) yes . 55504 S(1) C(6) 2.673(5) yes . 55501 S(1) C(8) 2.707(5) yes . 55501 S(1) C(8) 3.896(5) yes . 55506 S(2) S(1) 2.942(2) yes . 55501 S(2) S(2) 3.824(2) yes . 55507 S(2) S(3) 3.654(2) yes . 54506 S(2) S(3) 3.659(2) yes . 55506 S(2) S(4) 3.275(1) yes . 55501 S(2) C(4) 2.771(6) yes . 55501 S(2) C(5) 2.685(6) yes . 55501 S(2) C(7) 3.886(5) yes . 54506 S(2) C(7) 3.887(5) yes . 55506 S(2) C(8) 2.741(4) yes . 55501 S(2) C(8) 3.704(5) yes . 54506 S(2) C(8) 3.667(5) yes . 55506 S(3) S(1) 3.124(1) yes . 55501 S(3) S(2) 3.714(2) yes . 55504 S(3) S(2) 3.659(2) yes . 54506 S(3) S(2) 3.654(2) yes . 55506 S(3) S(4) 2.946(2) yes . 55501 S(3) O(1) 2.627(4) yes . 55501 S(3) C(6) 3.715(5) yes . 54506 S(3) C(6) 3.746(5) yes . 55506 S(3) C(7) 2.700(4) yes . 55501 S(3) C(9) 1.792(5) yes . 55501 S(3) C(10) 2.691(6) yes . 55501 S(4) S(1) 3.635(2) yes . 54506 S(4) S(1) 3.767(2) yes . 55506 S(4) S(2) 3.275(1) yes . 55501 S(4) S(3) 2.946(2) yes . 55501 S(4) S(5) 3.195(2) yes . 55501 S(4) C(3) 3.820(5) yes . 54506 S(4) C(5) 3.483(5) yes . 54506 S(4) C(5) 3.608(5) yes . 55506 S(4) C(6) 3.895(5) yes . 54506 S(4) C(7) 2.740(5) yes . 55501 S(4) C(9) 2.728(5) yes . 55501 S(4) C(11) 2.737(5) yes . 55501 S(5) S(4) 3.195(2) yes . 55501 S(5) S(6) 2.892(2) yes . 55501 S(5) C(3) 3.816(6) yes . 54506 S(5) C(10) 2.713(6) yes . 55501 S(5) C(13) 2.593(7) yes . 55501 S(6) Cl(1) 3.724(3) yes . 56504 S(6) S(5) 2.892(2) yes . 55501 S(6) O(1) 2.748(4) yes . 55501 S(6) C(1) 3.738(6) yes . 55506 S(6) C(2) 3.780(6) yes . 55506 S(6) C(9) 3.060(5) yes . 55501 S(6) C(10) 2.733(5) yes . 55501 S(6) C(12) 2.614(9) yes . 55501 O(1) S(3) 2.627(4) yes . 55501 O(1) S(4) 3.657(4) yes . 55504 O(1) S(5) 3.535(4) yes . 55504 O(1) S(6) 2.748(4) yes . 55501 O(1) C(2) 3.817(7) yes . 54506 O(1) C(2) 3.645(7) yes . 55506 O(1) C(4) 3.715(7) yes . 54506 O(1) C(4) 3.567(7) yes . 55506 O(1) C(8) 3.807(5) yes . 55501 O(1) C(10) 2.377(6) yes . 55501 O(1) C(11) 2.870(7) yes . 55501 C(1) Cl(1) 3.879(7) yes . 54506 C(1) S(6) 3.738(6) yes . 54506 C(1) C(4) 2.413(9) yes . 55501 C(1) C(5) 2.382(7) yes . 55501 C(1) C(6) 2.768(8) yes . 55501 C(1) C(10) 3.760(8) yes . 54506 C(1) C(10) 3.751(8) yes . 55506 C(1) C(11) 3.505(8) yes . 54506 C(1) C(11) 3.507(8) yes . 55506 C(2) S(6) 3.780(6) yes . 54506 C(2) O(1) 3.645(7) yes . 54506 C(2) O(1) 3.817(7) yes . 55506 C(2) C(3) 2.410(8) yes . 55501 C(2) C(5) 2.765(7) yes . 55501 C(2) C(6) 2.389(7) yes . 55501 C(2) C(9) 3.739(8) yes . 54506 C(2) C(9) 3.800(8) yes . 55506 C(2) C(10) 3.841(8) yes . 54506 C(2) C(10) 3.847(8) yes . 55506 C(2) C(11) 3.844(8) yes . 54506 C(2) C(11) 3.860(8) yes . 55506 C(3) S(1) 2.764(5) yes . 55501 C(3) S(4) 3.820(5) yes . 55506 C(3) S(5) 3.816(6) yes . 55506 C(3) C(2) 2.410(8) yes . 55501 C(3) C(4) 2.796(9) yes . 55501 C(3) C(6) 2.424(8) yes . 55501 C(3) C(10) 3.686(7) yes . 54506 C(3) C(10) 3.691(7) yes . 55506 C(3) C(11) 3.695(8) yes . 54506 C(3) C(11) 3.711(8) yes . 55506 C(4) S(2) 2.771(6) yes . 55501 C(4) O(1) 3.567(7) yes . 54506 C(4) O(1) 3.715(7) yes . 55506 C(4) C(1) 2.413(9) yes . 55501 C(4) C(3) 2.796(9) yes . 55501 C(4) C(5) 2.408(7) yes . 55501 C(4) C(9) 3.488(8) yes . 54506 C(4) C(9) 3.525(8) yes . 55506 C(4) C(10) 3.873(8) yes . 54506 C(4) C(10) 3.852(8) yes . 55506 C(5) S(2) 2.685(6) yes . 55501 C(5) S(4) 3.608(5) yes . 54506 C(5) S(4) 3.483(5) yes . 55506 C(5) C(1) 2.382(7) yes . 55501 C(5) C(2) 2.765(7) yes . 55501 C(5) C(4) 2.408(7) yes . 55501 C(5) C(7) 2.577(7) yes . 55501 C(5) C(8) 3.875(7) yes . 55506 C(5) C(10) 3.702(7) yes . 54506 C(5) C(10) 3.691(7) yes . 55506 C(6) S(1) 2.673(5) yes . 55501 C(6) S(3) 3.746(5) yes . 54506 C(6) S(3) 3.715(5) yes . 55506 C(6) S(4) 3.895(5) yes . 55506 C(6) C(1) 2.768(8) yes . 55501 C(6) C(2) 2.389(7) yes . 55501 C(6) C(3) 2.424(8) yes . 55501 C(6) C(7) 2.580(6) yes . 55501 C(6) C(8) 3.826(7) yes . 54506 C(6) C(8) 3.754(7) yes . 55506 C(6) C(9) 3.672(7) yes . 54506 C(6) C(9) 3.717(7) yes . 55506 C(6) C(10) 3.793(7) yes . 54506 C(6) C(10) 3.782(7) yes . 55506 C(7) S(2) 3.887(5) yes . 54506 C(7) S(2) 3.886(5) yes . 55506 C(7) S(3) 2.700(4) yes . 55501 C(7) S(4) 2.740(5) yes . 55501 C(7) C(5) 2.577(7) yes . 55501 C(7) C(6) 2.580(6) yes . 55501 C(7) C(7) 3.525(7) yes . 54506 C(7) C(7) 3.525(7) yes . 55506 C(7) C(8) 3.694(7) yes . 54506 C(7) C(8) 3.656(7) yes . 55506 C(8) S(1) 2.707(5) yes . 55501 C(8) S(1) 3.896(5) yes . 54506 C(8) S(2) 2.741(4) yes . 55501 C(8) S(2) 3.667(5) yes . 54506 C(8) S(2) 3.704(5) yes . 55506 C(8) O(1) 3.807(5) yes . 55501 C(8) C(5) 3.875(7) yes . 54506 C(8) C(6) 3.754(7) yes . 54506 C(8) C(6) 3.826(7) yes . 55506 C(8) C(7) 3.656(7) yes . 54506 C(8) C(7) 3.694(7) yes . 55506 C(8) C(9) 2.634(6) yes . 55501 C(8) C(10) 2.573(7) yes . 55501 C(9) S(3) 1.792(5) yes . 55501 C(9) S(4) 2.728(5) yes . 55501 C(9) S(6) 3.060(5) yes . 55501 C(9) C(2) 3.800(8) yes . 54506 C(9) C(2) 3.739(8) yes . 55506 C(9) C(4) 3.525(8) yes . 54506 C(9) C(4) 3.488(8) yes . 55506 C(9) C(6) 3.717(7) yes . 54506 C(9) C(6) 3.672(7) yes . 55506 C(9) C(8) 2.634(6) yes . 55501 C(9) C(11) 2.443(8) yes . 55501 C(10) S(3) 2.691(6) yes . 55501 C(10) S(5) 2.713(6) yes . 55501 C(10) S(6) 2.733(5) yes . 55501 C(10) O(1) 2.377(6) yes . 55501 C(10) C(1) 3.751(8) yes . 54506 C(10) C(1) 3.760(8) yes . 55506 C(10) C(2) 3.847(8) yes . 54506 C(10) C(2) 3.841(8) yes . 55506 C(10) C(3) 3.691(7) yes . 54506 C(10) C(3) 3.686(7) yes . 55506 C(10) C(4) 3.852(8) yes . 54506 C(10) C(4) 3.873(8) yes . 55506 C(10) C(5) 3.691(7) yes . 54506 C(10) C(5) 3.702(7) yes . 55506 C(10) C(6) 3.782(7) yes . 54506 C(10) C(6) 3.793(7) yes . 55506 C(10) C(8) 2.573(7) yes . 55501 C(10) C(12) 3.890(8) yes . 55501 C(11) S(4) 2.737(5) yes . 55501 C(11) O(1) 2.870(7) yes . 55501 C(11) C(1) 3.507(8) yes . 54506 C(11) C(1) 3.505(8) yes . 55506 C(11) C(2) 3.860(8) yes . 54506 C(11) C(2) 3.844(8) yes . 55506 C(11) C(3) 3.711(8) yes . 54506 C(11) C(3) 3.695(8) yes . 55506 C(11) C(9) 2.443(8) yes . 55501 C(11) C(12) 2.542(9) yes . 55501 C(11) C(13) 2.543(8) yes . 55501 C(12) Cl(1) 3.496(7) yes . 54501 C(12) Cl(2) 3.578(7) yes . 55501 C(12) Cl(2) 3.852(9) yes . 65502 C(12) S(6) 2.614(9) yes . 55501 C(12) C(10) 3.890(8) yes . 55501 C(12) C(11) 2.542(9) yes . 55501 C(13) Cl(2) 3.883(8) yes . 55501 C(13) S(5) 2.593(7) yes . 55501 C(13) C(11) 2.543(8) yes . 55501 #============================================================================== #===END #============================================================================== data__(Benzo-TTFVO)2FeBr4 _database_code_depnum_ccdc_archive 'CCDC 618832' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C13 H6 Br2 Fe0.50 O S6 ' _chemical_formula_moiety 'C13 H6 Br2 Fe0.50 O S6 ' _chemical_formula_weight 558.28 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 39.69(4) _cell_length_b 7.01(1) _cell_length_c 13.14(2) _cell_angle_alpha 90 _cell_angle_beta 105.27(4) _cell_angle_gamma 90 _cell_volume 3526(7) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9671 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.103 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2168.00 _exptl_absorpt_coefficient_mu 5.713 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 8592 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_theta_max 27.46 _diffrn_measured_fraction_theta_max 0.9867 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.9867 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3978 _reflns_number_gt 1579 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_ref 0.0500 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1579 _refine_ls_number_parameters 210 _refine_ls_goodness_of_fit_ref 0.804 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.68 _refine_diff_density_min -1.13 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.290 2.459 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Br(1) Br 0.46070(3) 0.6883(2) 0.3061(1) 0.0930(6) Uani 1.00 1 d . . . Br(2) Br 0.53188(3) 0.3021(2) 0.3839(1) 0.0739(5) Uani 1.00 1 d . . . Fe(1) Fe 0.5000 0.4971(3) 0.2500 0.0424(7) Uani 1.00 1 d . . . S(1) S 0.20954(5) 0.1452(4) 0.3040(2) 0.0371(8) Uani 1.00 1 d . . . S(2) S 0.23748(6) 0.1396(4) 0.1170(2) 0.0366(8) Uani 1.00 1 d . . . S(3) S 0.28496(5) 0.1401(4) 0.4555(2) 0.0372(8) Uani 1.00 1 d . . . S(4) S 0.31628(5) 0.1353(4) 0.2755(2) 0.0345(8) Uani 1.00 1 d . . . S(5) S 0.39893(6) 0.1374(4) 0.3058(2) 0.051(1) Uani 1.00 1 d . . . S(6) S 0.41138(6) 0.1621(4) 0.5332(2) 0.054(1) Uani 1.00 1 d . . . O(1) O 0.3487(1) 0.154(1) 0.5833(5) 0.052(2) Uani 1.00 1 d . . . C(1) C 0.1205(2) 0.146(1) 0.0703(9) 0.050(4) Uani 1.00 1 d . . . C(2) C 0.1334(3) 0.144(1) -0.0180(9) 0.052(4) Uani 1.00 1 d . . . C(3) C 0.1427(2) 0.146(1) 0.1715(8) 0.040(3) Uani 1.00 1 d . . . C(4) C 0.1691(2) 0.143(1) -0.0075(8) 0.045(4) Uani 1.00 1 d . . . C(5) C 0.1789(2) 0.145(1) 0.1814(7) 0.031(3) Uani 1.00 1 d . . . C(6) C 0.1916(2) 0.142(1) 0.0940(8) 0.033(3) Uani 1.00 1 d . . . C(7) C 0.2458(2) 0.141(1) 0.2519(7) 0.028(3) Uani 1.00 1 d . . . C(8) C 0.2790(2) 0.138(1) 0.3225(7) 0.029(3) Uani 1.00 1 d . . . C(9) C 0.3322(2) 0.148(1) 0.4912(8) 0.036(3) Uani 1.00 1 d . . . C(10) C 0.3455(2) 0.144(1) 0.4002(8) 0.034(3) Uani 1.00 1 d . . . C(11) C 0.3815(2) 0.147(1) 0.4128(8) 0.039(3) Uani 1.00 1 d . . . C(12) C 0.4422(2) 0.152(2) 0.381(1) 0.055(4) Uani 1.00 1 d . . . C(13) C 0.4474(2) 0.163(2) 0.482(1) 0.056(4) Uani 1.00 1 d . . . H(1) H 0.0959 0.147 0.0611 0.057 Uiso 1.00 1 c . . . H(2) H 0.1175 0.144 -0.0862 0.058 Uiso 1.00 1 c . . . H(3) H 0.1339 0.146 0.2322 0.049 Uiso 1.00 1 c . . . H(4) H 0.1782 0.143 -0.0675 0.055 Uiso 1.00 1 c . . . H(5) H 0.4609 0.152 0.348 0.068 Uiso 1.00 1 c . . . H(6) H 0.4704 0.172 0.527 0.067 Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br(1) 0.091(1) 0.101(1) 0.093(1) 0.0396(8) 0.0346(8) -0.012(1) Br(2) 0.0430(6) 0.093(1) 0.072(1) -0.0014(6) -0.0097(5) 0.0296(8) Fe(1) 0.034(1) 0.050(2) 0.041(1) 0.0000 0.0062(8) 0.0000 S(1) 0.028(1) 0.053(2) 0.031(2) -0.001(1) 0.0110(9) -0.003(1) S(2) 0.037(1) 0.043(2) 0.033(2) 0.002(1) 0.015(1) -0.000(1) S(3) 0.030(1) 0.050(2) 0.034(2) 0.001(1) 0.014(1) -0.001(1) S(4) 0.031(1) 0.041(2) 0.035(2) 0.002(1) 0.014(1) 0.001(1) S(5) 0.037(1) 0.061(2) 0.063(2) 0.000(1) 0.025(1) 0.004(2) S(6) 0.034(1) 0.064(2) 0.059(2) 0.003(1) 0.003(1) 0.001(2) O(1) 0.039(4) 0.079(6) 0.033(5) 0.004(3) 0.003(3) 0.001(4) C(1) 0.035(6) 0.045(8) 0.064(9) -0.000(5) -0.000(5) -0.001(7) C(2) 0.050(7) 0.051(9) 0.045(8) 0.003(5) -0.006(5) -0.000(7) C(3) 0.031(5) 0.039(7) 0.053(8) 0.001(4) 0.016(4) -0.002(6) C(4) 0.055(7) 0.048(8) 0.034(7) 0.004(5) 0.013(5) -0.002(6) C(5) 0.034(5) 0.025(7) 0.033(6) -0.001(4) 0.008(4) -0.001(5) C(6) 0.025(5) 0.030(7) 0.044(7) 0.004(4) 0.008(4) -0.003(6) C(7) 0.028(5) 0.025(6) 0.034(6) -0.000(4) 0.014(4) -0.000(5) C(8) 0.035(5) 0.025(6) 0.029(6) -0.001(4) 0.014(4) -0.002(5) C(9) 0.021(5) 0.039(7) 0.048(8) -0.001(4) 0.012(4) -0.002(6) C(10) 0.024(5) 0.034(7) 0.045(7) -0.001(4) 0.013(4) 0.001(5) C(11) 0.036(5) 0.024(7) 0.059(8) -0.001(4) 0.014(5) 0.000(6) C(12) 0.024(5) 0.058(9) 0.09(1) -0.006(5) 0.021(5) 0.004(8) C(13) 0.031(6) 0.050(9) 0.09(1) -0.004(5) 0.014(5) -0.002(8) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Br(1) Fe(1) 2.319(2) yes . . Br(2) Fe(1) 2.322(2) yes . . S(1) C(5) 1.745(8) yes . . S(1) C(7) 1.749(9) yes . . S(2) C(6) 1.767(8) yes . . S(2) C(7) 1.72(1) yes . . S(3) C(8) 1.701(9) yes . . S(3) C(9) 1.810(8) yes . . S(4) C(8) 1.747(9) yes . . S(4) C(10) 1.741(8) yes . . S(5) C(11) 1.72(1) yes . . S(5) C(12) 1.741(8) yes . . S(6) C(11) 1.712(9) yes . . S(6) C(13) 1.74(1) yes . . O(1) C(9) 1.21(1) yes . . C(1) C(2) 1.39(2) yes . . C(1) C(3) 1.39(1) yes . . C(1) H(1) 0.95 no . . C(2) C(4) 1.39(1) yes . . C(2) H(2) 0.95 no . . C(3) C(5) 1.41(1) yes . . C(3) H(3) 0.95 no . . C(4) C(6) 1.40(1) yes . . C(4) H(4) 0.95 no . . C(5) C(6) 1.37(1) yes . . C(7) C(8) 1.40(1) yes . . C(9) C(10) 1.43(2) yes . . C(10) C(11) 1.40(1) yes . . C(12) C(13) 1.29(2) yes . . C(12) H(5) 0.95 no . . C(13) H(6) 0.95 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Br(1) Fe(1) Br(2) 112.18(5) yes . . . C(5) S(1) C(7) 94.8(4) yes . . . C(6) S(2) C(7) 94.9(4) yes . . . C(8) S(3) C(9) 96.9(5) yes . . . C(8) S(4) C(10) 94.7(4) yes . . . C(11) S(5) C(12) 94.8(5) yes . . . C(11) S(6) C(13) 94.6(5) yes . . . C(2) C(1) C(3) 121.3(9) yes . . . C(2) C(1) H(1) 119 no . . . C(3) C(1) H(1) 119 no . . . C(4) C(2) H(2) 119 no . . . C(4) C(2) C(1) 120.7(9) yes . . . H(2) C(2) C(1) 119 no . . . C(5) C(3) H(3) 120 no . . . C(5) C(3) C(1) 117(1) yes . . . H(3) C(3) C(1) 121 no . . . C(6) C(4) H(4) 120 no . . . C(6) C(4) C(2) 118(1) yes . . . H(4) C(4) C(2) 121 no . . . C(6) C(5) S(1) 116.9(6) yes . . . C(6) C(5) C(3) 121.0(8) yes . . . S(1) C(5) C(3) 122.1(8) yes . . . S(2) C(6) C(4) 122.3(8) yes . . . S(2) C(6) C(5) 116.6(6) yes . . . C(4) C(6) C(5) 121.1(8) yes . . . C(8) C(7) S(1) 118.0(7) yes . . . C(8) C(7) S(2) 125.2(7) yes . . . S(1) C(7) S(2) 116.8(4) yes . . . S(3) C(8) S(4) 117.5(4) yes . . . S(3) C(8) C(7) 122.2(7) yes . . . S(4) C(8) C(7) 120.3(7) yes . . . C(10) C(9) S(3) 111.6(6) yes . . . C(10) C(9) O(1) 127.9(8) yes . . . S(3) C(9) O(1) 120.5(8) yes . . . C(11) C(10) S(4) 121.3(8) yes . . . C(11) C(10) C(9) 119.5(8) yes . . . S(4) C(10) C(9) 119.2(6) yes . . . S(5) C(11) S(6) 115.3(5) yes . . . S(5) C(11) C(10) 121.4(7) yes . . . S(6) C(11) C(10) 123.2(8) yes . . . C(13) C(12) H(5) 121 no . . . C(13) C(12) S(5) 116.8(8) yes . . . H(5) C(12) S(5) 121 no . . . H(6) C(13) S(6) 120 no . . . H(6) C(13) C(12) 121 no . . . S(6) C(13) C(12) 118.3(7) yes . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Br(1) Br(1) 3.785(2) yes . 65502 Br(1) Br(2) 3.852(2) yes . 55501 Br(1) Br(2) 3.746(2) yes . 65502 Br(1) Fe(1) 2.319(2) yes . 55501 Br(1) S(5) 3.990(3) yes . 56501 Br(1) C(1) 3.98(1) yes . 55506 Br(1) C(12) 3.53(1) yes . 56501 Br(2) Br(1) 3.852(2) yes . 55501 Br(2) Br(1) 3.746(2) yes . 65502 Br(2) Br(2) 3.754(2) yes . 65502 Br(2) Fe(1) 2.322(2) yes . 55501 Br(2) C(1) 3.735(9) yes . 55508 Br(2) C(2) 3.91(1) yes . 55508 Br(2) C(12) 3.702(9) yes . 55501 Fe(1) Br(1) 2.319(2) yes . 55501 Fe(1) Br(1) 2.319(2) yes . 65502 Fe(1) Br(2) 2.322(2) yes . 55501 Fe(1) Br(2) 2.322(2) yes . 65502 S(1) S(2) 2.950(4) yes . 55501 S(1) S(3) 3.128(3) yes . 55501 S(1) S(4) 3.789(4) yes . 54506 S(1) S(4) 3.658(4) yes . 55506 S(1) C(3) 2.764(8) yes . 55501 S(1) C(4) 3.98(1) yes . 55501 S(1) C(4) 3.86(1) yes . 55504 S(1) C(6) 2.66(1) yes . 55501 S(1) C(8) 2.703(8) yes . 55501 S(1) C(8) 4.00(1) yes . 54506 S(1) C(8) 3.91(1) yes . 55506 S(2) S(1) 2.950(4) yes . 55501 S(2) S(2) 3.800(4) yes . 55507 S(2) S(3) 3.676(4) yes . 54506 S(2) S(3) 3.684(4) yes . 55506 S(2) S(4) 3.269(3) yes . 55501 S(2) C(4) 2.777(9) yes . 55501 S(2) C(5) 2.68(1) yes . 55501 S(2) C(7) 3.878(9) yes . 54506 S(2) C(7) 3.891(9) yes . 55506 S(2) C(8) 2.768(8) yes . 55501 S(2) C(8) 3.699(9) yes . 54506 S(2) C(8) 3.682(9) yes . 55506 S(3) S(1) 3.128(3) yes . 55501 S(3) S(2) 3.741(4) yes . 55504 S(3) S(2) 3.684(4) yes . 54506 S(3) S(2) 3.676(4) yes . 55506 S(3) S(4) 2.948(4) yes . 55501 S(3) O(1) 2.643(5) yes . 55501 S(3) C(4) 3.91(1) yes . 54506 S(3) C(4) 3.95(1) yes . 55506 S(3) C(6) 3.71(1) yes . 54506 S(3) C(6) 3.74(1) yes . 55506 S(3) C(7) 2.717(9) yes . 55501 S(3) C(9) 1.810(8) yes . 55501 S(3) C(10) 2.687(9) yes . 55501 S(4) S(1) 3.658(4) yes . 54506 S(4) S(1) 3.789(4) yes . 55506 S(4) S(2) 3.269(3) yes . 55501 S(4) S(3) 2.948(4) yes . 55501 S(4) S(5) 3.199(3) yes . 55501 S(4) O(1) 3.909(7) yes . 55501 S(4) C(3) 3.783(9) yes . 54506 S(4) C(3) 3.919(9) yes . 55506 S(4) C(5) 3.484(9) yes . 54506 S(4) C(5) 3.612(9) yes . 55506 S(4) C(6) 3.91(1) yes . 54506 S(4) C(6) 3.99(1) yes . 55506 S(4) C(7) 2.733(8) yes . 55501 S(4) C(9) 2.74(1) yes . 55501 S(4) C(11) 2.740(8) yes . 55501 S(5) Br(1) 3.990(3) yes . 54501 S(5) S(4) 3.199(3) yes . 55501 S(5) S(6) 2.902(4) yes . 55501 S(5) C(1) 3.97(1) yes . 54506 S(5) C(2) 3.97(1) yes . 55507 S(5) C(3) 3.87(1) yes . 54506 S(5) C(3) 3.97(1) yes . 55506 S(5) C(10) 2.73(1) yes . 55501 S(5) C(13) 2.59(1) yes . 55501 S(6) Br(1) 3.754(3) yes . 56504 S(6) S(5) 2.902(4) yes . 55501 S(6) O(1) 2.738(7) yes . 55501 S(6) C(1) 3.95(1) yes . 54506 S(6) C(1) 3.75(1) yes . 55506 S(6) C(2) 3.80(1) yes . 55506 S(6) C(9) 3.045(8) yes . 55501 S(6) C(10) 2.739(7) yes . 55501 S(6) C(12) 2.61(1) yes . 55501 O(1) S(3) 2.643(5) yes . 55501 O(1) S(4) 3.909(7) yes . 55501 O(1) S(4) 3.722(8) yes . 55504 O(1) S(5) 3.691(7) yes . 55504 O(1) S(6) 2.738(7) yes . 55501 O(1) C(2) 3.79(1) yes . 54506 O(1) C(2) 3.66(1) yes . 55506 O(1) C(4) 3.74(1) yes . 54506 O(1) C(4) 3.59(1) yes . 55506 O(1) C(8) 3.796(9) yes . 55501 O(1) C(10) 2.38(1) yes . 55501 O(1) C(11) 2.87(1) yes . 55501 C(1) Br(1) 3.98(1) yes . 54506 C(1) S(5) 3.97(1) yes . 55506 C(1) S(6) 3.75(1) yes . 54506 C(1) S(6) 3.95(1) yes . 55506 C(1) C(4) 2.41(2) yes . 55501 C(1) C(5) 2.39(1) yes . 55501 C(1) C(6) 2.76(1) yes . 55501 C(1) C(10) 3.76(1) yes . 54506 C(1) C(10) 3.72(1) yes . 55506 C(1) C(11) 3.51(1) yes . 54506 C(1) C(11) 3.52(1) yes . 55506 C(2) S(5) 3.97(1) yes . 55507 C(2) S(6) 3.80(1) yes . 54506 C(2) O(1) 3.66(1) yes . 54506 C(2) O(1) 3.79(1) yes . 55506 C(2) C(3) 2.42(2) yes . 55501 C(2) C(5) 2.76(1) yes . 55501 C(2) C(6) 2.39(1) yes . 55501 C(2) C(9) 3.72(1) yes . 54506 C(2) C(9) 3.77(1) yes . 55506 C(2) C(10) 3.84(1) yes . 54506 C(2) C(10) 3.83(1) yes . 55506 C(2) C(11) 3.85(1) yes . 54506 C(2) C(11) 3.89(1) yes . 55506 C(3) S(1) 2.764(8) yes . 55501 C(3) S(4) 3.919(9) yes . 54506 C(3) S(4) 3.783(9) yes . 55506 C(3) S(5) 3.97(1) yes . 54506 C(3) S(5) 3.87(1) yes . 55506 C(3) C(2) 2.42(2) yes . 55501 C(3) C(4) 2.82(2) yes . 55501 C(3) C(6) 2.42(1) yes . 55501 C(3) C(7) 3.95(1) yes . 55501 C(3) C(10) 3.71(1) yes . 54506 C(3) C(10) 3.68(1) yes . 55506 C(3) C(11) 3.72(1) yes . 54506 C(3) C(11) 3.73(1) yes . 55506 C(4) S(1) 3.98(1) yes . 55501 C(4) S(2) 2.777(9) yes . 55501 C(4) S(3) 3.95(1) yes . 54506 C(4) S(3) 3.91(1) yes . 55506 C(4) O(1) 3.59(1) yes . 54506 C(4) O(1) 3.74(1) yes . 55506 C(4) C(1) 2.41(2) yes . 55501 C(4) C(3) 2.82(2) yes . 55501 C(4) C(5) 2.41(1) yes . 55501 C(4) C(7) 3.93(1) yes . 55501 C(4) C(9) 3.48(1) yes . 54506 C(4) C(9) 3.55(1) yes . 55506 C(4) C(10) 3.87(1) yes . 54506 C(4) C(10) 3.88(1) yes . 55506 C(5) S(2) 2.68(1) yes . 55501 C(5) S(4) 3.612(9) yes . 54506 C(5) S(4) 3.484(9) yes . 55506 C(5) C(1) 2.39(1) yes . 55501 C(5) C(2) 2.76(1) yes . 55501 C(5) C(4) 2.41(1) yes . 55501 C(5) C(7) 2.57(1) yes . 55501 C(5) C(8) 3.92(1) yes . 55501 C(5) C(8) 3.93(1) yes . 54506 C(5) C(8) 3.85(1) yes . 55506 C(5) C(10) 3.72(1) yes . 54506 C(5) C(10) 3.71(1) yes . 55506 C(6) S(1) 2.66(1) yes . 55501 C(6) S(3) 3.74(1) yes . 54506 C(6) S(3) 3.71(1) yes . 55506 C(6) S(4) 3.99(1) yes . 54506 C(6) S(4) 3.91(1) yes . 55506 C(6) C(1) 2.76(1) yes . 55501 C(6) C(2) 2.39(1) yes . 55501 C(6) C(3) 2.42(1) yes . 55501 C(6) C(7) 2.57(1) yes . 55501 C(6) C(8) 3.95(1) yes . 55501 C(6) C(8) 3.79(1) yes . 54506 C(6) C(8) 3.74(1) yes . 55506 C(6) C(9) 3.69(1) yes . 54506 C(6) C(9) 3.76(1) yes . 55506 C(6) C(10) 3.80(1) yes . 54506 C(6) C(10) 3.82(1) yes . 55506 C(7) S(2) 3.891(9) yes . 54506 C(7) S(2) 3.878(9) yes . 55506 C(7) S(3) 2.717(9) yes . 55501 C(7) S(4) 2.733(8) yes . 55501 C(7) C(3) 3.95(1) yes . 55501 C(7) C(4) 3.93(1) yes . 55501 C(7) C(5) 2.57(1) yes . 55501 C(7) C(6) 2.57(1) yes . 55501 C(7) C(7) 3.52(1) yes . 54506 C(7) C(7) 3.52(1) yes . 55506 C(7) C(8) 3.72(1) yes . 54506 C(7) C(8) 3.69(1) yes . 55506 C(7) C(9) 4.00(1) yes . 55501 C(7) C(10) 3.92(1) yes . 55501 C(8) S(1) 2.703(8) yes . 55501 C(8) S(1) 3.91(1) yes . 54506 C(8) S(1) 4.00(1) yes . 55506 C(8) S(2) 2.768(8) yes . 55501 C(8) S(2) 3.682(9) yes . 54506 C(8) S(2) 3.699(9) yes . 55506 C(8) O(1) 3.796(9) yes . 55501 C(8) C(5) 3.92(1) yes . 55501 C(8) C(5) 3.85(1) yes . 54506 C(8) C(5) 3.93(1) yes . 55506 C(8) C(6) 3.95(1) yes . 55501 C(8) C(6) 3.74(1) yes . 54506 C(8) C(6) 3.79(1) yes . 55506 C(8) C(7) 3.69(1) yes . 54506 C(8) C(7) 3.72(1) yes . 55506 C(8) C(9) 2.63(1) yes . 55501 C(8) C(10) 2.57(1) yes . 55501 C(8) C(11) 3.93(1) yes . 55501 C(9) S(3) 1.810(8) yes . 55501 C(9) S(4) 2.74(1) yes . 55501 C(9) S(6) 3.045(8) yes . 55501 C(9) C(2) 3.77(1) yes . 54506 C(9) C(2) 3.72(1) yes . 55506 C(9) C(4) 3.55(1) yes . 54506 C(9) C(4) 3.48(1) yes . 55506 C(9) C(6) 3.76(1) yes . 54506 C(9) C(6) 3.69(1) yes . 55506 C(9) C(7) 4.00(1) yes . 55501 C(9) C(8) 2.63(1) yes . 55501 C(9) C(11) 2.44(1) yes . 55501 C(10) S(3) 2.687(9) yes . 55501 C(10) S(5) 2.73(1) yes . 55501 C(10) S(6) 2.739(7) yes . 55501 C(10) O(1) 2.38(1) yes . 55501 C(10) C(1) 3.72(1) yes . 54506 C(10) C(1) 3.76(1) yes . 55506 C(10) C(2) 3.83(1) yes . 54506 C(10) C(2) 3.84(1) yes . 55506 C(10) C(3) 3.68(1) yes . 54506 C(10) C(3) 3.71(1) yes . 55506 C(10) C(4) 3.88(1) yes . 54506 C(10) C(4) 3.87(1) yes . 55506 C(10) C(5) 3.71(1) yes . 54506 C(10) C(5) 3.72(1) yes . 55506 C(10) C(6) 3.82(1) yes . 54506 C(10) C(6) 3.80(1) yes . 55506 C(10) C(7) 3.92(1) yes . 55501 C(10) C(8) 2.57(1) yes . 55501 C(10) C(12) 3.91(1) yes . 55501 C(10) C(13) 3.90(1) yes . 55501 C(11) S(4) 2.740(8) yes . 55501 C(11) O(1) 2.87(1) yes . 55501 C(11) C(1) 3.52(1) yes . 54506 C(11) C(1) 3.51(1) yes . 55506 C(11) C(2) 3.89(1) yes . 54506 C(11) C(2) 3.85(1) yes . 55506 C(11) C(3) 3.73(1) yes . 54506 C(11) C(3) 3.72(1) yes . 55506 C(11) C(8) 3.93(1) yes . 55501 C(11) C(9) 2.44(1) yes . 55501 C(11) C(12) 2.55(1) yes . 55501 C(11) C(13) 2.53(1) yes . 55501 C(12) Br(1) 3.53(1) yes . 54501 C(12) Br(2) 3.702(9) yes . 55501 C(12) S(6) 2.61(1) yes . 55501 C(12) C(10) 3.91(1) yes . 55501 C(12) C(11) 2.55(1) yes . 55501 C(13) S(5) 2.59(1) yes . 55501 C(13) C(10) 3.90(1) yes . 55501 C(13) C(11) 2.53(1) yes . 55501 #============================================================================== #===END #============================================================================== data___(Benzo-TTFVO)2GaBr4 _database_code_depnum_ccdc_archive 'CCDC 618833' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C13 H6 Br2 Ga0.50 O S6 ' _chemical_formula_moiety 'C13 H6 Br2 Ga0.50 O S6 ' _chemical_formula_weight 565.22 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 39.480(2) _cell_length_b 6.9985(3) _cell_length_c 13.1181(8) _cell_angle_alpha 90 _cell_angle_beta 105.114(3) _cell_angle_gamma 90 _cell_volume 3499.1(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 5167 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 28.3 _cell_measurement_temperature 293.1 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 2.146 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2188.00 _exptl_absorpt_coefficient_mu 6.113 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.224 _exptl_absorpt_correction_T_max 0.885 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 29176 _diffrn_reflns_av_R_equivalents 0.103 _diffrn_reflns_theta_max 28.21 _diffrn_measured_fraction_theta_max 0.8562 _diffrn_reflns_theta_full 28.21 _diffrn_measured_fraction_theta_full 0.8562 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3996 _reflns_number_gt 2077 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0760 _refine_ls_wR_factor_ref 0.0730 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2077 _refine_ls_number_parameters 210 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 13.4887 -6.0726 9.1849 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.10 _refine_diff_density_min -1.32 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Br Br -0.290 2.459 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ga Ga 0.231 1.608 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Br(1) Br 0.46125(4) 0.6877(2) 0.30735(12) 0.0898(5) Uani 1.00 1 d . . . Br(2) Br 0.53229(3) 0.3023(2) 0.38203(10) 0.0744(4) Uani 1.00 1 d . . . Ga(1) Ga 0.5000 0.4965(2) 0.2500 0.0448(4) Uani 1.00 1 d . . . S(1) S 0.20961(5) 0.1461(4) 0.3034(2) 0.0410(6) Uani 1.00 1 d . . . S(2) S 0.23767(6) 0.1403(4) 0.1175(2) 0.0413(6) Uani 1.00 1 d . . . S(3) S 0.28506(6) 0.1412(4) 0.4562(2) 0.0391(6) Uani 1.00 1 d . . . S(4) S 0.31656(6) 0.1356(4) 0.2761(2) 0.0390(6) Uani 1.00 1 d . . . S(5) S 0.39943(7) 0.1373(4) 0.3071(2) 0.0541(8) Uani 1.00 1 d . . . S(6) S 0.41158(6) 0.1605(4) 0.5338(2) 0.0560(8) Uani 1.00 1 d . . . O(1) O 0.3484(2) 0.1540(11) 0.5824(5) 0.057(2) Uani 1.00 1 d . . . C(1) C 0.1200(3) 0.146(2) 0.0721(8) 0.052(3) Uani 1.00 1 d . . . C(2) C 0.1335(3) 0.142(2) -0.0177(8) 0.052(3) Uani 1.00 1 d . . . C(3) C 0.1424(2) 0.146(1) 0.1724(8) 0.047(3) Uani 1.00 1 d . . . C(4) C 0.1694(3) 0.144(2) -0.0063(8) 0.050(3) Uani 1.00 1 d . . . C(5) C 0.1790(2) 0.1450(12) 0.1812(7) 0.038(2) Uani 1.00 1 d . . . C(6) C 0.1916(2) 0.1421(12) 0.0929(6) 0.033(2) Uani 1.00 1 d . . . C(7) C 0.2456(2) 0.1407(12) 0.2527(6) 0.033(2) Uani 1.00 1 d . . . C(8) C 0.2789(2) 0.1412(13) 0.3186(7) 0.038(2) Uani 1.00 1 d . . . C(9) C 0.3316(2) 0.1473(13) 0.4898(7) 0.039(3) Uani 1.00 1 d . . . C(10) C 0.3460(2) 0.1442(13) 0.4009(7) 0.039(2) Uani 1.00 1 d . . . C(11) C 0.3818(2) 0.1468(13) 0.4129(7) 0.040(2) Uani 1.00 1 d . . . C(12) C 0.4428(3) 0.151(2) 0.3814(13) 0.069(4) Uani 1.00 1 d . . . C(13) C 0.4480(3) 0.164(2) 0.4840(12) 0.072(4) Uani 1.00 1 d . . . H(1) H 0.0953 0.150 0.0633 0.061 Uiso 1.00 1 c . . . H(2) H 0.1178 0.137 -0.0863 0.060 Uiso 1.00 1 c . . . H(3) H 0.1336 0.147 0.2334 0.056 Uiso 1.00 1 c . . . H(4) H 0.1784 0.146 -0.0668 0.056 Uiso 1.00 1 c . . . H(5) H 0.4617 0.150 0.3493 0.086 Uiso 1.00 1 c . . . H(6) H 0.4709 0.175 0.5294 0.082 Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br(1) 0.0970(10) 0.0969(12) 0.0815(10) 0.0330(9) 0.0340(8) -0.0121(8) Br(2) 0.0520(6) 0.0922(10) 0.0662(8) -0.0000(6) -0.0076(5) 0.0282(7) Ga(1) 0.0447(8) 0.0519(10) 0.0354(7) 0.0000 0.0060(6) 0.0000 S(1) 0.0356(10) 0.056(2) 0.0330(11) -0.0009(10) 0.0113(8) -0.0031(11) S(2) 0.0481(12) 0.046(1) 0.0331(11) 0.0020(11) 0.0160(9) -0.0009(10) S(3) 0.0392(11) 0.049(1) 0.0324(11) -0.0003(10) 0.0146(9) -0.0013(10) S(4) 0.0411(11) 0.0430(13) 0.0345(11) 0.0014(10) 0.0127(9) 0.0021(10) S(5) 0.0470(13) 0.065(2) 0.059(2) 0.0008(12) 0.0278(12) 0.005(1) S(6) 0.0435(12) 0.066(2) 0.053(2) 0.0018(12) 0.0023(11) -0.000(1) O(1) 0.042(3) 0.082(6) 0.042(4) -0.002(4) 0.002(3) 0.004(4) C(1) 0.047(5) 0.051(6) 0.053(6) -0.005(5) 0.005(5) -0.007(5) C(2) 0.058(6) 0.051(6) 0.042(5) 0.010(5) 0.003(4) -0.004(5) C(3) 0.038(5) 0.048(6) 0.055(6) -0.003(4) 0.012(4) -0.010(5) C(4) 0.054(6) 0.053(6) 0.034(5) 0.004(5) -0.004(4) -0.001(5) C(5) 0.039(4) 0.025(5) 0.049(5) -0.002(4) 0.009(4) -0.014(4) C(6) 0.051(5) 0.030(5) 0.021(4) 0.000(4) 0.013(3) -0.008(4) C(7) 0.043(4) 0.033(5) 0.025(4) -0.003(4) 0.015(3) 0.003(4) C(8) 0.043(5) 0.034(5) 0.036(5) -0.002(4) 0.007(4) -0.002(4) C(9) 0.042(4) 0.038(5) 0.043(5) 0.007(4) 0.018(4) -0.000(4) C(10) 0.033(4) 0.046(6) 0.041(5) 0.001(4) 0.015(4) 0.012(4) C(11) 0.043(5) 0.030(5) 0.046(5) -0.005(4) 0.011(4) 0.002(4) C(12) 0.041(5) 0.049(7) 0.126(12) 0.014(5) 0.040(7) 0.005(7) C(13) 0.038(5) 0.074(9) 0.093(10) -0.011(5) 0.000(6) -0.013(8) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Br(1) Ga(1) 2.302(2) yes . . Br(2) Ga(1) 2.306(2) yes . . S(1) C(5) 1.738(8) yes . . S(1) C(7) 1.72(1) yes . . S(2) C(6) 1.761(9) yes . . S(2) C(7) 1.719(8) yes . . S(3) C(8) 1.757(9) yes . . S(3) C(9) 1.775(9) yes . . S(4) C(8) 1.72(1) yes . . S(4) C(10) 1.745(8) yes . . S(5) C(11) 1.71(1) yes . . S(5) C(12) 1.74(1) yes . . S(6) C(11) 1.714(8) yes . . S(6) C(13) 1.73(1) yes . . O(1) C(9) 1.22(1) yes . . C(1) C(2) 1.42(2) yes . . C(1) C(3) 1.38(1) yes . . C(1) H(1) 0.95 no . . C(2) C(4) 1.39(1) yes . . C(2) H(2) 0.95 no . . C(3) C(5) 1.42(1) yes . . C(3) H(3) 0.95 no . . C(4) C(6) 1.37(1) yes . . C(4) H(4) 0.95 no . . C(5) C(6) 1.38(1) yes . . C(7) C(8) 1.37(1) yes . . C(9) C(10) 1.43(1) yes . . C(10) C(11) 1.38(1) yes . . C(12) C(13) 1.31(2) yes . . C(12) H(5) 0.95 no . . C(13) H(6) 0.95 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Br(1) Ga(1) Br(2) 112.42(5) yes . . . C(5) S(1) C(7) 95.2(4) yes . . . C(6) S(2) C(7) 95.2(4) yes . . . C(8) S(3) C(9) 96.4(4) yes . . . C(8) S(4) C(10) 96.7(4) yes . . . C(11) S(5) C(12) 95.4(6) yes . . . C(11) S(6) C(13) 95.1(6) yes . . . C(2) C(1) C(3) 120.5(9) yes . . . C(2) C(1) H(1) 119 no . . . C(3) C(1) H(1) 119 no . . . C(4) C(2) H(2) 119 no . . . C(4) C(2) C(1) 120.4(9) yes . . . H(2) C(2) C(1) 119 no . . . C(5) C(3) H(3) 121 no . . . C(5) C(3) C(1) 117(1) yes . . . H(3) C(3) C(1) 121 no . . . C(6) C(4) H(4) 120 no . . . C(6) C(4) C(2) 119(1) yes . . . H(4) C(4) C(2) 120 no . . . C(6) C(5) S(1) 117.3(6) yes . . . C(6) C(5) C(3) 121.2(8) yes . . . S(1) C(5) C(3) 121.5(8) yes . . . S(2) C(6) C(4) 123.5(8) yes . . . S(2) C(6) C(5) 115.5(6) yes . . . C(4) C(6) C(5) 121.0(9) yes . . . C(8) C(7) S(1) 120.6(7) yes . . . C(8) C(7) S(2) 122.5(8) yes . . . S(1) C(7) S(2) 116.8(4) yes . . . S(3) C(8) S(4) 115.7(4) yes . . . S(3) C(8) C(7) 120.0(7) yes . . . S(4) C(8) C(7) 124.3(7) yes . . . C(10) C(9) S(3) 113.9(6) yes . . . C(10) C(9) O(1) 125.6(8) yes . . . S(3) C(9) O(1) 120.5(8) yes . . . C(11) C(10) S(4) 121.3(8) yes . . . C(11) C(10) C(9) 121.5(8) yes . . . S(4) C(10) C(9) 117.2(6) yes . . . S(5) C(11) S(6) 115.2(5) yes . . . S(5) C(11) C(10) 122.0(7) yes . . . S(6) C(11) C(10) 122.8(8) yes . . . C(13) C(12) H(5) 121 no . . . C(13) C(12) S(5) 116(1) yes . . . H(5) C(12) S(5) 121 no . . . H(6) C(13) S(6) 121 no . . . H(6) C(13) C(12) 121 no . . . S(6) C(13) C(12) 117.7(8) yes . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Br(1) Br(1) 3.745(2) yes . 65502 Br(1) Br(2) 3.830(2) yes . 55501 Br(1) Br(2) 3.720(2) yes . 65502 Br(1) C(12) 3.52(1) yes . 56501 Br(2) Br(1) 3.830(2) yes . 55501 Br(2) Br(1) 3.720(2) yes . 65502 Br(2) Br(2) 3.727(2) yes . 65502 Br(2) C(1) 3.719(9) yes . 55508 Br(2) C(2) 3.89(1) yes . 55508 Br(2) C(12) 3.69(1) yes . 55501 S(1) S(2) 2.930(4) yes . 55501 S(1) S(3) 3.127(3) yes . 55501 S(1) S(4) 3.789(3) yes . 54506 S(1) S(4) 3.651(3) yes . 55506 S(1) C(3) 2.761(8) yes . 55501 S(1) C(4) 3.87(1) yes . 55504 S(1) C(6) 2.666(8) yes . 55501 S(1) C(8) 2.691(9) yes . 55501 S(1) C(8) 3.892(9) yes . 55506 S(2) S(1) 2.930(4) yes . 55501 S(2) S(2) 3.790(4) yes . 55507 S(2) S(3) 3.673(3) yes . 54506 S(2) S(3) 3.684(3) yes . 55506 S(2) S(4) 3.264(3) yes . 55501 S(2) C(4) 2.761(9) yes . 55501 S(2) C(5) 2.66(1) yes . 55501 S(2) C(7) 3.870(9) yes . 54506 S(2) C(7) 3.875(9) yes . 55506 S(2) C(8) 2.716(8) yes . 55501 S(2) C(8) 3.691(9) yes . 54506 S(2) C(8) 3.702(9) yes . 55506 S(3) S(1) 3.127(3) yes . 55501 S(3) S(2) 3.731(4) yes . 55504 S(3) S(2) 3.684(3) yes . 54506 S(3) S(2) 3.673(3) yes . 55506 S(3) S(4) 2.943(4) yes . 55501 S(3) O(1) 2.617(6) yes . 55501 S(3) C(4) 3.90(1) yes . 54506 S(3) C(6) 3.711(9) yes . 54506 S(3) C(6) 3.723(9) yes . 55506 S(3) C(7) 2.717(8) yes . 55501 S(3) C(10) 2.69(1) yes . 55501 S(4) S(1) 3.651(3) yes . 54506 S(4) S(1) 3.789(3) yes . 55506 S(4) S(2) 3.264(3) yes . 55501 S(4) S(3) 2.943(4) yes . 55501 S(4) S(5) 3.190(4) yes . 55501 S(4) O(1) 3.886(7) yes . 55501 S(4) C(3) 3.77(1) yes . 54506 S(4) C(5) 3.476(9) yes . 54506 S(4) C(5) 3.606(9) yes . 55506 S(4) C(7) 2.737(9) yes . 55501 S(4) C(9) 2.71(1) yes . 55501 S(4) C(11) 2.728(8) yes . 55501 S(5) S(4) 3.190(4) yes . 55501 S(5) S(6) 2.891(4) yes . 55501 S(5) C(3) 3.85(1) yes . 54506 S(5) C(10) 2.70(1) yes . 55501 S(5) C(13) 2.60(1) yes . 55501 S(6) Br(1) 3.765(3) yes . 56504 S(6) S(5) 2.891(4) yes . 55501 S(6) O(1) 2.729(8) yes . 55501 S(6) C(1) 3.76(1) yes . 55506 S(6) C(2) 3.79(1) yes . 55506 S(6) C(9) 3.060(9) yes . 55501 S(6) C(10) 2.719(8) yes . 55501 S(6) C(12) 2.61(2) yes . 55501 O(1) S(3) 2.617(6) yes . 55501 O(1) S(4) 3.886(7) yes . 55501 O(1) S(4) 3.718(8) yes . 55504 O(1) S(5) 3.716(7) yes . 55504 O(1) S(6) 2.729(8) yes . 55501 O(1) C(2) 3.79(1) yes . 54506 O(1) C(2) 3.63(1) yes . 55506 O(1) C(4) 3.73(1) yes . 54506 O(1) C(4) 3.59(1) yes . 55506 O(1) C(8) 3.82(1) yes . 55501 O(1) C(10) 2.36(1) yes . 55501 O(1) C(11) 2.86(1) yes . 55501 C(1) S(6) 3.76(1) yes . 54506 C(1) C(4) 2.43(2) yes . 55501 C(1) C(5) 2.40(1) yes . 55501 C(1) C(6) 2.77(1) yes . 55501 C(1) C(10) 3.75(1) yes . 54506 C(1) C(10) 3.72(1) yes . 55506 C(1) C(11) 3.50(1) yes . 54506 C(1) C(11) 3.51(1) yes . 55506 C(2) S(6) 3.79(1) yes . 54506 C(2) O(1) 3.63(1) yes . 54506 C(2) O(1) 3.79(1) yes . 55506 C(2) C(3) 2.43(2) yes . 55501 C(2) C(5) 2.76(1) yes . 55501 C(2) C(6) 2.38(1) yes . 55501 C(2) C(9) 3.71(1) yes . 54506 C(2) C(9) 3.78(1) yes . 55506 C(2) C(10) 3.81(1) yes . 54506 C(2) C(10) 3.84(1) yes . 55506 C(2) C(11) 3.83(1) yes . 54506 C(2) C(11) 3.90(1) yes . 55506 C(3) S(1) 2.761(8) yes . 55501 C(3) S(4) 3.77(1) yes . 55506 C(3) S(5) 3.85(1) yes . 55506 C(3) C(2) 2.43(2) yes . 55501 C(3) C(4) 2.82(2) yes . 55501 C(3) C(6) 2.44(1) yes . 55501 C(3) C(10) 3.70(1) yes . 54506 C(3) C(10) 3.68(1) yes . 55506 C(3) C(11) 3.72(1) yes . 54506 C(3) C(11) 3.73(1) yes . 55506 C(4) S(2) 2.761(9) yes . 55501 C(4) S(3) 3.90(1) yes . 55506 C(4) O(1) 3.59(1) yes . 54506 C(4) O(1) 3.73(1) yes . 55506 C(4) C(1) 2.43(2) yes . 55501 C(4) C(3) 2.82(2) yes . 55501 C(4) C(5) 2.39(1) yes . 55501 C(4) C(9) 3.48(1) yes . 54506 C(4) C(9) 3.53(1) yes . 55506 C(4) C(10) 3.86(1) yes . 54506 C(4) C(10) 3.87(1) yes . 55506 C(5) S(2) 2.66(1) yes . 55501 C(5) S(4) 3.606(9) yes . 54506 C(5) S(4) 3.476(9) yes . 55506 C(5) C(1) 2.40(1) yes . 55501 C(5) C(2) 2.76(1) yes . 55501 C(5) C(4) 2.39(1) yes . 55501 C(5) C(7) 2.55(1) yes . 55501 C(5) C(8) 3.89(1) yes . 55501 C(5) C(8) 3.90(1) yes . 54506 C(5) C(8) 3.85(1) yes . 55506 C(5) C(10) 3.72(1) yes . 54506 C(5) C(10) 3.71(1) yes . 55506 C(6) S(1) 2.666(8) yes . 55501 C(6) S(3) 3.723(9) yes . 54506 C(6) S(3) 3.711(9) yes . 55506 C(6) C(1) 2.77(1) yes . 55501 C(6) C(2) 2.38(1) yes . 55501 C(6) C(3) 2.44(1) yes . 55501 C(6) C(7) 2.57(1) yes . 55501 C(6) C(8) 3.78(1) yes . 54506 C(6) C(8) 3.77(1) yes . 55506 C(6) C(9) 3.67(1) yes . 54506 C(6) C(9) 3.74(1) yes . 55506 C(6) C(10) 3.80(1) yes . 54506 C(6) C(10) 3.83(1) yes . 55506 C(7) S(2) 3.875(9) yes . 54506 C(7) S(2) 3.870(9) yes . 55506 C(7) S(3) 2.717(8) yes . 55501 C(7) S(4) 2.737(9) yes . 55501 C(7) C(5) 2.55(1) yes . 55501 C(7) C(6) 2.57(1) yes . 55501 C(7) C(7) 3.52(1) yes . 54506 C(7) C(7) 3.52(1) yes . 55506 C(7) C(8) 3.68(1) yes . 54506 C(7) C(8) 3.69(1) yes . 55506 C(8) S(1) 2.691(9) yes . 55501 C(8) S(1) 3.892(9) yes . 54506 C(8) S(2) 2.716(8) yes . 55501 C(8) S(2) 3.702(9) yes . 54506 C(8) S(2) 3.691(9) yes . 55506 C(8) O(1) 3.82(1) yes . 55501 C(8) C(5) 3.89(1) yes . 55501 C(8) C(5) 3.85(1) yes . 54506 C(8) C(5) 3.90(1) yes . 55506 C(8) C(6) 3.77(1) yes . 54506 C(8) C(6) 3.78(1) yes . 55506 C(8) C(7) 3.69(1) yes . 54506 C(8) C(7) 3.68(1) yes . 55506 C(8) C(9) 2.63(1) yes . 55501 C(8) C(10) 2.59(1) yes . 55501 C(9) S(4) 2.71(1) yes . 55501 C(9) S(6) 3.060(9) yes . 55501 C(9) C(2) 3.78(1) yes . 54506 C(9) C(2) 3.71(1) yes . 55506 C(9) C(4) 3.53(1) yes . 54506 C(9) C(4) 3.48(1) yes . 55506 C(9) C(6) 3.74(1) yes . 54506 C(9) C(6) 3.67(1) yes . 55506 C(9) C(8) 2.63(1) yes . 55501 C(9) C(11) 2.45(1) yes . 55501 C(10) S(3) 2.69(1) yes . 55501 C(10) S(5) 2.70(1) yes . 55501 C(10) S(6) 2.719(8) yes . 55501 C(10) O(1) 2.36(1) yes . 55501 C(10) C(1) 3.72(1) yes . 54506 C(10) C(1) 3.75(1) yes . 55506 C(10) C(2) 3.84(1) yes . 54506 C(10) C(2) 3.81(1) yes . 55506 C(10) C(3) 3.68(1) yes . 54506 C(10) C(3) 3.70(1) yes . 55506 C(10) C(4) 3.87(1) yes . 54506 C(10) C(4) 3.86(1) yes . 55506 C(10) C(5) 3.71(1) yes . 54506 C(10) C(5) 3.72(1) yes . 55506 C(10) C(6) 3.83(1) yes . 54506 C(10) C(6) 3.80(1) yes . 55506 C(10) C(8) 2.59(1) yes . 55501 C(10) C(12) 3.89(1) yes . 55501 C(10) C(13) 3.89(1) yes . 55501 C(11) S(4) 2.728(8) yes . 55501 C(11) O(1) 2.86(1) yes . 55501 C(11) C(1) 3.51(1) yes . 54506 C(11) C(1) 3.50(1) yes . 55506 C(11) C(2) 3.90(1) yes . 54506 C(11) C(2) 3.83(1) yes . 55506 C(11) C(3) 3.73(1) yes . 54506 C(11) C(3) 3.72(1) yes . 55506 C(11) C(9) 2.45(1) yes . 55501 C(11) C(12) 2.55(2) yes . 55501 C(11) C(13) 2.54(1) yes . 55501 C(12) Br(1) 3.52(1) yes . 54501 C(12) Br(2) 3.69(1) yes . 55501 C(12) S(6) 2.61(2) yes . 55501 C(12) C(10) 3.89(1) yes . 55501 C(12) C(11) 2.55(2) yes . 55501 C(13) S(5) 2.60(1) yes . 55501 C(13) C(10) 3.89(1) yes . 55501 C(13) C(11) 2.54(1) yes . 55501 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== #============================================================================== #===END #============================================================================== data__(Benzo-TTFVO)2FeBr4at90K _database_code_depnum_ccdc_archive 'CCDC 618834' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C26 H12 Br4 Fe O2 S12 ' _chemical_formula_moiety 'C26 H12 Br4 Fe O2 S12 ' _chemical_formula_weight 1116.56 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _cell_length_a 13.00(2) _cell_length_b 6.908(8) _cell_length_c 20.11(3) _cell_angle_alpha 99.86(5) _cell_angle_beta 105.13(3) _cell_angle_gamma 89.97(6) _cell_volume 1715(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 17673 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.6 _cell_measurement_temperature 90.0 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.162 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1084.00 _exptl_absorpt_coefficient_mu 5.872 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 14664 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9360 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9360 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 24 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7332 _reflns_number_gt 3863 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0480 _refine_ls_wR_factor_ref 0.0610 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3901 _refine_ls_number_parameters 418 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 19.4142 -5.8076 15.7918 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.19 _refine_diff_density_min -1.07 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.290 2.459 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Br(1) Br 0.38613(7) 1.2349(1) 0.56329(5) 0.0432(2) Uani 1.00 1 d . . . Br(2) Br 0.19517(8) 0.8475(1) 0.57953(5) 0.0462(3) Uani 1.00 1 d . . . Br(3) Br 0.30501(8) 0.7679(1) 0.42037(5) 0.0465(3) Uani 1.00 1 d . . . Br(4) Br 0.11380(7) 1.1716(1) 0.43671(5) 0.0435(3) Uani 1.00 1 d . . . Fe(1) Fe 0.24983(9) 1.0034(1) 0.49996(6) 0.0261(3) Uani 1.00 1 d . . . S(1) S 0.3054(2) 0.0685(3) 0.9183(1) 0.0300(5) Uani 1.00 1 d . . . S(2) S 0.1139(2) 0.1006(2) 0.9717(1) 0.0292(5) Uani 1.00 1 d . . . S(3) S 0.4563(2) 0.1495(3) 1.0697(1) 0.0293(5) Uani 1.00 1 d . . . S(4) S 0.2729(1) 0.1845(2) 1.1312(1) 0.0276(5) Uani 1.00 1 d . . . S(5) S 0.5336(2) 0.2484(3) 1.3226(1) 0.0354(6) Uani 1.00 1 d . . . S(6) S 0.3031(2) 0.2616(3) 1.2972(1) 0.0329(5) Uani 1.00 1 d . . . S(7) S 0.1946(2) 0.6503(3) 1.0817(1) 0.0295(5) Uani 1.00 1 d . . . S(8) S 0.3865(2) 0.6288(3) 1.0283(1) 0.0295(5) Uani 1.00 1 d . . . S(9) S 0.0439(2) 0.5796(3) 0.9304(1) 0.0301(5) Uani 1.00 1 d . . . S(10) S 0.2269(2) 0.5533(2) 0.8686(1) 0.0283(5) Uani 1.00 1 d . . . S(11) S -0.0333(2) 0.4260(3) 0.6775(1) 0.0353(6) Uani 1.00 1 d . . . S(12) S 0.1970(2) 0.4644(3) 0.7031(1) 0.0326(5) Uani 1.00 1 d . . . O(1) O 0.5840(5) 0.1964(8) 1.1976(3) 0.034(2) Uani 1.00 1 d . . . O(2) O -0.0835(5) 0.4997(8) 0.8024(3) 0.036(2) Uani 1.00 1 d . . . C(1) C 0.0719(7) -0.024(1) 0.7374(4) 0.035(2) Uani 1.00 1 d . . . C(2) C -0.0182(7) -0.009(1) 0.7626(5) 0.036(2) Uani 1.00 1 d . . . C(3) C 0.1732(7) -0.003(1) 0.7834(4) 0.031(2) Uani 1.00 1 d . . . C(4) C -0.0104(7) 0.027(1) 0.8337(4) 0.035(2) Uani 1.00 1 d . . . C(5) C 0.1824(6) 0.0372(9) 0.8551(4) 0.028(2) Uani 1.00 1 d . . . C(6) C 0.0922(6) 0.051(1) 0.8802(4) 0.028(2) Uani 1.00 1 d . . . C(7) C 0.2526(6) 0.1085(9) 0.9910(4) 0.027(2) Uani 1.00 1 d . . . C(8) C 0.3184(6) 0.1443(9) 1.0567(4) 0.025(2) Uani 1.00 1 d . . . C(9) C 0.4905(7) 0.187(1) 1.1642(4) 0.030(2) Uani 1.00 1 d . . . C(10) C 0.3988(6) 0.206(1) 1.1908(4) 0.029(2) Uani 1.00 1 d . . . C(11) C 0.4110(6) 0.2355(9) 1.2623(4) 0.030(2) Uani 1.00 1 d . . . C(12) C 0.4817(7) 0.278(1) 1.3951(4) 0.034(2) Uani 1.00 1 d . . . C(13) C 0.3772(7) 0.285(1) 1.3840(4) 0.036(2) Uani 1.00 1 d . . . C(14) C 0.4276(7) 0.739(1) 1.2623(5) 0.034(2) Uani 1.00 1 d . . . C(15) C 0.5182(7) 0.727(1) 1.2377(5) 0.037(2) Uani 1.00 1 d . . . C(16) C 0.3261(7) 0.716(1) 1.2164(4) 0.030(2) Uani 1.00 1 d . . . C(17) C 0.5090(7) 0.692(1) 1.1665(4) 0.033(2) Uani 1.00 1 d . . . C(18) C 0.3171(6) 0.6817(9) 1.1453(4) 0.028(2) Uani 1.00 1 d . . . C(19) C 0.4076(6) 0.6713(9) 1.1196(4) 0.029(2) Uani 1.00 1 d . . . C(20) C 0.2472(6) 0.619(1) 1.0096(4) 0.028(2) Uani 1.00 1 d . . . C(21) C 0.1813(6) 0.5891(9) 0.9441(4) 0.025(2) Uani 1.00 1 d . . . C(22) C 0.0095(7) 0.524(1) 0.8370(4) 0.030(2) Uani 1.00 1 d . . . C(23) C 0.1024(6) 0.5142(9) 0.8102(4) 0.029(2) Uani 1.00 1 d . . . C(24) C 0.0895(6) 0.473(1) 0.7385(4) 0.031(2) Uani 1.00 1 d . . . C(25) C 0.0187(7) 0.383(1) 0.6053(4) 0.035(2) Uani 1.00 1 d . . . C(26) C 0.1230(7) 0.401(1) 0.6161(5) 0.041(3) Uani 1.00 1 d . . . H(1) H 0.0642 -0.049 0.6883 0.043 Uiso 1.00 1 c . . . H(2) H -0.0868 -0.024 0.7303 0.045 Uiso 1.00 1 c . . . H(3) H 0.2350 -0.015 0.7665 0.042 Uiso 1.00 1 c . . . H(4) H -0.0725 0.035 0.8504 0.047 Uiso 1.00 1 c . . . H(5) H 0.5272 0.288 1.4411 0.041 Uiso 1.00 1 c . . . H(6) H 0.3442 0.302 1.4215 0.050 Uiso 1.00 1 c . . . H(7) H 0.4350 0.763 1.3113 0.044 Uiso 1.00 1 c . . . H(8) H 0.5869 0.744 1.2699 0.045 Uiso 1.00 1 c . . . H(9) H 0.2643 0.723 1.2334 0.040 Uiso 1.00 1 c . . . H(10) H 0.5710 0.682 1.1497 0.044 Uiso 1.00 1 c . . . H(11) H -0.0268 0.347 0.5593 0.045 Uiso 1.00 1 c . . . H(12) H 0.1559 0.380 0.5786 0.055 Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br(1) 0.0396(5) 0.0503(5) 0.0362(5) -0.0149(4) 0.0074(4) 0.0018(3) Br(2) 0.0483(6) 0.0502(5) 0.0538(6) 0.0037(4) 0.0279(4) 0.0239(4) Br(3) 0.0496(6) 0.0398(5) 0.0539(6) 0.0089(4) 0.0273(4) -0.0027(4) Br(4) 0.0387(5) 0.0543(5) 0.0382(5) 0.0199(4) 0.0081(4) 0.0133(4) Fe(1) 0.0230(6) 0.0268(5) 0.0309(6) 0.0028(4) 0.0105(4) 0.0060(4) S(1) 0.036(1) 0.0288(9) 0.034(1) 0.0070(7) 0.0230(8) 0.0083(7) S(2) 0.031(1) 0.0258(9) 0.040(1) 0.0065(7) 0.0233(8) 0.0084(7) S(3) 0.031(1) 0.0276(9) 0.038(1) 0.0066(7) 0.0237(8) 0.0079(7) S(4) 0.029(1) 0.0256(9) 0.036(1) 0.0055(7) 0.0223(8) 0.0073(7) S(5) 0.037(1) 0.033(1) 0.038(1) -0.0013(8) 0.0171(9) 0.0005(8) S(6) 0.038(1) 0.0317(9) 0.037(1) 0.0042(8) 0.0234(9) 0.0067(7) S(7) 0.034(1) 0.0290(9) 0.034(1) 0.0033(7) 0.0234(8) 0.0054(7) S(8) 0.032(1) 0.0248(9) 0.041(1) 0.0049(7) 0.0233(9) 0.0083(7) S(9) 0.033(1) 0.0256(9) 0.041(1) 0.0044(7) 0.0237(8) 0.0070(7) S(10) 0.029(1) 0.0261(9) 0.038(1) 0.0054(7) 0.0213(8) 0.0077(7) S(11) 0.039(1) 0.035(1) 0.039(1) 0.0105(8) 0.0169(9) 0.0128(8) S(12) 0.037(1) 0.035(1) 0.035(1) 0.0076(8) 0.0236(9) 0.0082(7) O(1) 0.026(3) 0.039(3) 0.040(3) -0.001(2) 0.017(3) 0.003(2) O(2) 0.030(3) 0.038(3) 0.044(3) 0.009(2) 0.017(3) 0.010(2) C(1) 0.048(5) 0.026(4) 0.034(4) 0.002(3) 0.018(4) 0.007(3) C(2) 0.040(5) 0.024(4) 0.049(5) 0.006(3) 0.022(4) 0.009(3) C(3) 0.035(5) 0.021(3) 0.049(5) 0.009(3) 0.024(4) 0.014(3) C(4) 0.048(6) 0.020(3) 0.049(5) 0.012(3) 0.030(4) 0.013(3) C(5) 0.031(4) 0.022(3) 0.041(5) 0.009(3) 0.021(3) 0.013(3) C(6) 0.028(5) 0.025(4) 0.035(4) 0.008(3) 0.017(3) 0.009(3) C(7) 0.029(4) 0.024(3) 0.041(4) 0.010(3) 0.031(3) 0.010(3) C(8) 0.026(4) 0.025(3) 0.032(4) 0.006(3) 0.019(3) 0.011(3) C(9) 0.037(5) 0.022(4) 0.038(4) 0.006(3) 0.021(4) 0.008(3) C(10) 0.035(5) 0.024(3) 0.038(4) 0.006(3) 0.026(3) 0.008(3) C(11) 0.030(5) 0.021(3) 0.048(5) 0.002(3) 0.029(4) 0.007(3) C(12) 0.030(5) 0.033(4) 0.039(5) -0.001(3) 0.015(3) 0.002(3) C(13) 0.059(6) 0.033(4) 0.034(4) 0.009(3) 0.038(4) 0.012(3) C(14) 0.042(5) 0.025(4) 0.043(5) 0.004(3) 0.022(4) 0.009(3) C(15) 0.039(5) 0.023(4) 0.051(5) -0.002(3) 0.011(4) 0.012(3) C(16) 0.042(5) 0.024(4) 0.034(4) 0.001(3) 0.028(4) 0.005(3) C(17) 0.031(5) 0.028(4) 0.052(5) 0.009(3) 0.027(4) 0.012(3) C(18) 0.023(4) 0.022(3) 0.052(5) 0.005(3) 0.026(3) 0.013(3) C(19) 0.031(5) 0.019(3) 0.038(4) 0.005(3) 0.008(3) 0.011(3) C(20) 0.028(4) 0.028(4) 0.039(4) 0.003(3) 0.028(3) 0.008(3) C(21) 0.038(5) 0.026(3) 0.019(3) 0.003(3) 0.024(3) 0.003(2) C(22) 0.032(5) 0.021(4) 0.044(5) 0.004(3) 0.020(4) 0.009(3) C(23) 0.039(5) 0.018(3) 0.041(5) 0.013(3) 0.025(4) 0.011(3) C(24) 0.034(5) 0.023(4) 0.043(5) 0.008(3) 0.022(4) 0.011(3) C(25) 0.047(6) 0.026(4) 0.039(5) 0.008(3) 0.020(4) 0.009(3) C(26) 0.050(6) 0.035(4) 0.052(5) 0.013(4) 0.038(4) 0.009(4) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Br(1) Fe(1) 2.334(4) yes . . Br(2) Fe(1) 2.326(2) yes . . Br(3) Fe(1) 2.330(4) yes . . Br(4) Fe(1) 2.329(4) yes . . S(1) C(5) 1.750(7) yes . . S(1) C(7) 1.752(9) yes . . S(2) C(6) 1.759(8) yes . . S(2) C(7) 1.741(8) yes . . S(3) C(8) 1.742(8) yes . . S(3) C(9) 1.807(8) yes . . S(4) C(8) 1.729(9) yes . . S(4) C(10) 1.746(7) yes . . S(5) C(11) 1.724(7) yes . . S(5) C(12) 1.74(1) yes . . S(6) C(11) 1.722(9) yes . . S(6) C(13) 1.741(8) yes . . S(7) C(18) 1.750(7) yes . . S(7) C(20) 1.738(9) yes . . S(8) C(19) 1.758(8) yes . . S(8) C(20) 1.749(8) yes . . S(9) C(21) 1.735(8) yes . . S(9) C(22) 1.785(8) yes . . S(10) C(21) 1.749(8) yes . . S(10) C(23) 1.723(7) yes . . S(11) C(24) 1.732(7) yes . . S(11) C(25) 1.74(1) yes . . S(12) C(24) 1.724(9) yes . . S(12) C(26) 1.742(9) yes . . O(1) C(9) 1.221(9) yes . . O(2) C(22) 1.223(9) yes . . C(1) C(2) 1.39(1) yes . . C(1) C(3) 1.39(1) yes . . C(1) H(1) 0.95 no . . C(2) C(4) 1.39(1) yes . . C(2) H(2) 0.95 no . . C(3) C(5) 1.39(1) yes . . C(3) H(3) 0.95 no . . C(4) C(6) 1.41(1) yes . . C(4) H(4) 0.95 no . . C(5) C(6) 1.39(1) yes . . C(7) C(8) 1.36(1) yes . . C(9) C(10) 1.43(1) yes . . C(10) C(11) 1.38(1) yes . . C(12) C(13) 1.32(1) yes . . C(12) H(5) 0.95 no . . C(13) H(6) 0.95 no . . C(14) C(15) 1.39(1) yes . . C(14) C(16) 1.39(1) yes . . C(14) H(7) 0.95 no . . C(15) C(17) 1.38(1) yes . . C(15) H(8) 0.95 no . . C(16) C(18) 1.38(1) yes . . C(16) H(9) 0.95 no . . C(17) C(19) 1.40(1) yes . . C(17) H(10) 0.95 no . . C(18) C(19) 1.40(1) yes . . C(20) C(21) 1.35(1) yes . . C(22) C(23) 1.44(1) yes . . C(23) C(24) 1.39(1) yes . . C(25) C(26) 1.32(1) yes . . C(25) H(11) 0.95 no . . C(26) H(12) 0.95 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(5) S(1) C(7) 96.1(4) yes . . . C(6) S(2) C(7) 95.7(4) yes . . . C(8) S(3) C(9) 96.6(4) yes . . . C(8) S(4) C(10) 96.1(4) yes . . . C(11) S(5) C(12) 94.9(4) yes . . . C(11) S(6) C(13) 95.6(4) yes . . . C(18) S(7) C(20) 96.3(4) yes . . . C(19) S(8) C(20) 95.0(4) yes . . . C(21) S(9) C(22) 97.3(4) yes . . . C(21) S(10) C(23) 95.9(4) yes . . . C(24) S(11) C(25) 95.1(4) yes . . . C(24) S(12) C(26) 96.1(4) yes . . . C(2) C(1) C(3) 120.4(8) yes . . . C(2) C(1) H(1) 119 no . . . C(3) C(1) H(1) 119 no . . . C(4) C(2) H(2) 119 no . . . C(4) C(2) C(1) 121.6(8) yes . . . H(2) C(2) C(1) 119 no . . . C(5) C(3) H(3) 120.6 no . . . C(5) C(3) C(1) 118.7(8) yes . . . H(3) C(3) C(1) 120 no . . . C(6) C(4) H(4) 121 no . . . C(6) C(4) C(2) 117.9(9) yes . . . H(4) C(4) C(2) 121.0 no . . . C(6) C(5) S(1) 116.2(6) yes . . . C(6) C(5) C(3) 120.8(7) yes . . . S(1) C(5) C(3) 123.0(7) yes . . . S(2) C(6) C(4) 122.7(7) yes . . . S(2) C(6) C(5) 116.7(5) yes . . . C(4) C(6) C(5) 120.6(7) yes . . . C(8) C(7) S(1) 120.3(6) yes . . . C(8) C(7) S(2) 124.4(7) yes . . . S(1) C(7) S(2) 115.3(4) yes . . . S(3) C(8) S(4) 116.4(4) yes . . . S(3) C(8) C(7) 120.3(7) yes . . . S(4) C(8) C(7) 123.2(6) yes . . . C(10) C(9) S(3) 112.4(5) yes . . . C(10) C(9) O(1) 127.5(8) yes . . . S(3) C(9) O(1) 120.0(7) yes . . . C(11) C(10) S(4) 121.8(7) yes . . . C(11) C(10) C(9) 119.8(7) yes . . . S(4) C(10) C(9) 118.4(6) yes . . . S(5) C(11) S(6) 115.1(5) yes . . . S(5) C(11) C(10) 123.2(7) yes . . . S(6) C(11) C(10) 121.7(6) yes . . . C(13) C(12) H(5) 121 no . . . C(13) C(12) S(5) 117.9(6) yes . . . H(5) C(12) S(5) 121.1 no . . . H(6) C(13) S(6) 121.8 no . . . H(6) C(13) C(12) 121.8 no . . . S(6) C(13) C(12) 116.4(7) yes . . . C(15) C(14) C(16) 121.1(8) yes . . . C(15) C(14) H(7) 119.5 no . . . C(16) C(14) H(7) 119 no . . . C(17) C(15) H(8) 119 no . . . C(17) C(15) C(14) 120.3(7) yes . . . H(8) C(15) C(14) 119 no . . . C(18) C(16) H(9) 120.7 no . . . C(18) C(16) C(14) 118.5(8) yes . . . H(9) C(16) C(14) 120.9 no . . . C(19) C(17) H(10) 120 no . . . C(19) C(17) C(15) 119.3(9) yes . . . H(10) C(17) C(15) 120.3 no . . . C(19) C(18) S(7) 115.5(6) yes . . . C(19) C(18) C(16) 121.2(7) yes . . . S(7) C(18) C(16) 123.4(7) yes . . . S(8) C(19) C(17) 123.2(7) yes . . . S(8) C(19) C(18) 117.2(5) yes . . . C(17) C(19) C(18) 119.6(8) yes . . . C(21) C(20) S(7) 120.1(6) yes . . . C(21) C(20) S(8) 124.0(7) yes . . . S(7) C(20) S(8) 115.9(4) yes . . . S(9) C(21) S(10) 115.7(4) yes . . . S(9) C(21) C(20) 120.9(7) yes . . . S(10) C(21) C(20) 123.3(7) yes . . . C(23) C(22) S(9) 112.2(5) yes . . . C(23) C(22) O(2) 126.4(8) yes . . . S(9) C(22) O(2) 121.4(7) yes . . . C(24) C(23) S(10) 121.8(7) yes . . . C(24) C(23) C(22) 119.4(7) yes . . . S(10) C(23) C(22) 118.8(6) yes . . . S(11) C(24) S(12) 114.5(5) yes . . . S(11) C(24) C(23) 123.8(7) yes . . . S(12) C(24) C(23) 121.7(6) yes . . . C(26) C(25) H(11) 120 no . . . C(26) C(25) S(11) 118.2(7) yes . . . H(11) C(25) S(11) 120 no . . . H(12) C(26) S(12) 121.9 no . . . H(12) C(26) C(25) 121 no . . . S(12) C(26) C(25) 116.1(8) yes . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Br(1) Br(2) 3.762(1) yes . 55501 Br(1) Br(3) 3.876(1) yes . 55501 Br(1) Br(4) 3.757(1) yes . 55501 Br(1) Fe(1) 2.333(1) yes . 55501 Br(1) C(13) 3.652(9) yes . 56401 Br(2) Br(1) 3.762(1) yes . 55501 Br(2) Br(3) 3.790(2) yes . 55501 Br(2) Br(4) 3.872(1) yes . 55501 Br(2) Fe(1) 2.326(2) yes . 55501 Br(2) C(1) 3.89(1) yes . 56501 Br(2) C(26) 3.475(9) yes . 55501 Br(3) Br(1) 3.876(1) yes . 55501 Br(3) Br(2) 3.790(2) yes . 55501 Br(3) Br(4) 3.764(1) yes . 55501 Br(3) Fe(1) 2.330(1) yes . 55501 Br(3) S(11) 3.689(2) yes . 56602 Br(3) C(13) 3.473(7) yes . 55401 Br(3) C(14) 3.89(1) yes . 55401 Br(4) Br(1) 3.757(1) yes . 55501 Br(4) Br(2) 3.872(1) yes . 55501 Br(4) Br(3) 3.764(1) yes . 55501 Br(4) Fe(1) 2.329(1) yes . 55501 Br(4) C(1) 3.673(7) yes . 56602 Br(4) C(2) 3.837(8) yes . 56602 Br(4) C(26) 3.655(9) yes . 56501 Fe(1) Br(1) 2.333(1) yes . 55501 Fe(1) Br(2) 2.326(2) yes . 55501 Fe(1) Br(3) 2.330(1) yes . 55501 Fe(1) Br(4) 2.329(1) yes . 55501 S(1) S(2) 2.952(3) yes . 55501 S(1) S(3) 3.120(2) yes . 55501 S(1) S(10) 3.600(2) yes . 54501 S(1) S(10) 3.724(3) yes . 55501 S(1) C(3) 2.768(8) yes . 55501 S(1) C(6) 2.672(8) yes . 55501 S(1) C(8) 2.703(8) yes . 55501 S(1) C(21) 3.856(8) yes . 54501 S(2) S(1) 2.952(3) yes . 55501 S(2) S(4) 3.287(2) yes . 55501 S(2) S(9) 3.613(2) yes . 54501 S(2) S(9) 3.607(3) yes . 55501 S(2) O(1) 1.890(7) yes . 55603 S(2) O(2) 1.890(7) yes . 55603 S(2) C(1) 1.89(1) yes . 55603 S(2) C(2) 1.89(1) yes . 55603 S(2) C(3) 1.890(9) yes . 55603 S(2) C(4) 2.784(8) yes . 55501 S(2) C(4) 1.89(1) yes . 55603 S(2) C(5) 2.687(9) yes . 55501 S(2) C(5) 1.890(9) yes . 55603 S(2) C(6) 1.890(9) yes . 55603 S(2) C(7) 1.890(9) yes . 55603 S(2) C(8) 2.745(7) yes . 55501 S(2) C(8) 1.890(9) yes . 55603 S(2) C(9) 1.89(1) yes . 55603 S(2) C(10) 1.890(9) yes . 55603 S(2) C(11) 1.890(9) yes . 55603 S(2) C(12) 1.89(1) yes . 55603 S(2) C(13) 1.89(1) yes . 55603 S(2) C(14) 1.89(1) yes . 55603 S(2) C(15) 1.89(1) yes . 55603 S(2) C(16) 1.890(9) yes . 55603 S(2) C(17) 1.89(1) yes . 55603 S(2) C(18) 1.890(9) yes . 55603 S(2) C(19) 1.890(9) yes . 55603 S(2) C(20) 3.854(7) yes . 54501 S(2) C(20) 3.843(7) yes . 55501 S(2) C(20) 1.890(9) yes . 55603 S(2) C(21) 3.626(7) yes . 54501 S(2) C(21) 3.655(7) yes . 55501 S(2) C(21) 1.890(9) yes . 55603 S(2) C(22) 1.89(1) yes . 55603 S(2) C(23) 1.890(9) yes . 55603 S(2) C(24) 1.890(9) yes . 55603 S(2) C(25) 1.89(1) yes . 55603 S(2) C(26) 1.89(1) yes . 55603 S(3) S(1) 3.120(2) yes . 55501 S(3) S(4) 2.950(3) yes . 55501 S(3) S(8) 3.611(2) yes . 54501 S(3) S(8) 3.610(3) yes . 55501 S(3) O(1) 2.639(5) yes . 55501 S(3) C(7) 2.694(7) yes . 55501 S(3) C(9) 1.807(8) yes . 55501 S(3) C(10) 2.695(9) yes . 55501 S(3) C(17) 3.889(7) yes . 55501 S(3) C(19) 3.713(8) yes . 54501 S(3) C(19) 3.673(7) yes . 55501 S(4) Br(1) 3.891(2) yes . 55603 S(4) Br(2) 3.891(2) yes . 55603 S(4) Br(3) 3.891(2) yes . 55603 S(4) Br(4) 3.891(2) yes . 55603 S(4) Fe(1) 3.891(2) yes . 55603 S(4) S(1) 3.891(2) yes . 55603 S(4) S(2) 3.287(2) yes . 55501 S(4) S(2) 3.891(2) yes . 55603 S(4) S(3) 2.950(3) yes . 55501 S(4) S(3) 3.891(2) yes . 55603 S(4) S(4) 3.891(2) yes . 55603 S(4) S(5) 3.891(3) yes . 55603 S(4) S(6) 3.207(3) yes . 55501 S(4) S(6) 3.891(3) yes . 55603 S(4) S(7) 3.724(2) yes . 54501 S(4) S(7) 3.598(3) yes . 55501 S(4) S(7) 3.891(2) yes . 55603 S(4) S(8) 3.891(2) yes . 55603 S(4) S(9) 3.891(2) yes . 55603 S(4) S(10) 3.891(2) yes . 55603 S(4) S(11) 3.891(3) yes . 55603 S(4) S(12) 3.891(2) yes . 55603 S(4) O(1) 3.891(5) yes . 55603 S(4) O(2) 3.891(5) yes . 55603 S(4) C(1) 3.891(8) yes . 55603 S(4) C(2) 3.891(8) yes . 55603 S(4) C(3) 3.891(7) yes . 55603 S(4) C(4) 3.891(8) yes . 55603 S(4) C(5) 3.891(7) yes . 55603 S(4) C(6) 3.891(7) yes . 55603 S(4) C(7) 2.720(8) yes . 55501 S(4) C(7) 3.891(7) yes . 55603 S(4) C(8) 3.891(7) yes . 55603 S(4) C(9) 2.730(9) yes . 55501 S(4) C(9) 3.891(8) yes . 55603 S(4) C(10) 3.891(7) yes . 55603 S(4) C(11) 2.739(7) yes . 55501 S(4) C(11) 3.891(7) yes . 55603 S(4) C(12) 3.891(8) yes . 55603 S(4) C(13) 3.891(8) yes . 55603 S(4) C(14) 3.891(8) yes . 55603 S(4) C(15) 3.891(8) yes . 55603 S(4) C(16) 3.896(8) yes . 54501 S(4) C(16) 3.755(6) yes . 55501 S(4) C(16) 3.891(7) yes . 55603 S(4) C(17) 3.891(7) yes . 55603 S(4) C(18) 3.567(7) yes . 54501 S(4) C(18) 3.434(7) yes . 55501 S(4) C(18) 3.891(7) yes . 55603 S(4) C(19) 3.862(8) yes . 55501 S(4) C(19) 3.891(7) yes . 55603 S(4) C(20) 3.891(7) yes . 55603 S(4) C(21) 3.891(7) yes . 55603 S(4) C(22) 3.891(7) yes . 55603 S(4) C(23) 3.891(7) yes . 55603 S(4) C(24) 3.891(7) yes . 55603 S(4) C(25) 3.891(8) yes . 55603 S(4) C(26) 3.891(8) yes . 55603 S(5) S(6) 2.908(3) yes . 55501 S(5) O(1) 2.725(7) yes . 55501 S(5) C(9) 3.042(8) yes . 55501 S(5) C(10) 2.738(7) yes . 55501 S(5) C(13) 2.63(1) yes . 55501 S(5) C(14) 3.663(7) yes . 54501 S(5) C(15) 3.692(7) yes . 54501 S(6) S(4) 3.207(3) yes . 55501 S(6) S(5) 2.908(3) yes . 55501 S(6) C(10) 2.716(9) yes . 55501 S(6) C(12) 2.611(8) yes . 55501 S(6) C(16) 3.887(7) yes . 54501 S(6) C(16) 3.817(8) yes . 55501 S(7) Br(1) 3.757(2) yes . 56603 S(7) Br(2) 3.757(2) yes . 56603 S(7) Br(3) 3.757(2) yes . 56603 S(7) Br(4) 3.757(2) yes . 56603 S(7) Fe(1) 3.757(2) yes . 56603 S(7) S(1) 3.757(3) yes . 56603 S(7) S(2) 3.757(3) yes . 56603 S(7) S(3) 3.757(3) yes . 56603 S(7) S(4) 3.598(3) yes . 55501 S(7) S(4) 3.724(2) yes . 56501 S(7) S(4) 3.757(3) yes . 56603 S(7) S(5) 3.757(3) yes . 56603 S(7) S(6) 3.757(3) yes . 56603 S(7) S(7) 3.757(3) yes . 56603 S(7) S(8) 2.956(3) yes . 55501 S(7) S(8) 3.757(3) yes . 56603 S(7) S(9) 3.116(2) yes . 55501 S(7) S(9) 3.757(3) yes . 56603 S(7) S(10) 3.757(3) yes . 56603 S(7) S(11) 3.757(3) yes . 56603 S(7) S(12) 3.757(3) yes . 56603 S(7) O(1) 3.757(6) yes . 56603 S(7) O(2) 3.757(6) yes . 56603 S(7) C(1) 3.757(8) yes . 56603 S(7) C(2) 3.757(8) yes . 56603 S(7) C(3) 3.757(8) yes . 56603 S(7) C(4) 3.757(8) yes . 56603 S(7) C(5) 3.757(7) yes . 56603 S(7) C(6) 3.757(7) yes . 56603 S(7) C(7) 3.757(7) yes . 56603 S(7) C(8) 3.857(7) yes . 55501 S(7) C(8) 3.757(7) yes . 56603 S(7) C(9) 3.757(8) yes . 56603 S(7) C(10) 3.757(7) yes . 56603 S(7) C(11) 3.757(7) yes . 56603 S(7) C(12) 3.757(8) yes . 56603 S(7) C(13) 3.757(8) yes . 56603 S(7) C(14) 3.757(8) yes . 56603 S(7) C(15) 3.757(8) yes . 56603 S(7) C(16) 2.762(7) yes . 55501 S(7) C(16) 3.757(8) yes . 56603 S(7) C(17) 3.757(8) yes . 56603 S(7) C(18) 3.757(7) yes . 56603 S(7) C(19) 2.670(8) yes . 55501 S(7) C(19) 3.757(7) yes . 56603 S(7) C(20) 3.757(7) yes . 56603 S(7) C(21) 2.685(7) yes . 55501 S(7) C(21) 3.757(7) yes . 56603 S(7) C(22) 3.757(8) yes . 56603 S(7) C(23) 3.757(7) yes . 56603 S(7) C(24) 3.757(8) yes . 56603 S(7) C(25) 3.757(8) yes . 56603 S(7) C(26) 3.757(9) yes . 56603 S(8) S(3) 3.610(3) yes . 55501 S(8) S(3) 3.611(2) yes . 56501 S(8) S(7) 2.956(3) yes . 55501 S(8) S(10) 3.291(2) yes . 55501 S(8) C(7) 3.861(7) yes . 55501 S(8) C(7) 3.839(7) yes . 56501 S(8) C(8) 3.638(7) yes . 55501 S(8) C(8) 3.655(7) yes . 56501 S(8) C(17) 2.780(8) yes . 55501 S(8) C(18) 2.702(9) yes . 55501 S(8) C(21) 2.745(7) yes . 55501 S(9) Br(1) 3.121(2) yes . 56603 S(9) Br(2) 3.121(2) yes . 56603 S(9) Br(3) 3.121(2) yes . 56603 S(9) Br(4) 3.121(2) yes . 56603 S(9) Fe(1) 3.121(2) yes . 56603 S(9) S(1) 3.121(2) yes . 56603 S(9) S(2) 3.607(3) yes . 55501 S(9) S(2) 3.613(2) yes . 56501 S(9) S(2) 3.121(2) yes . 56603 S(9) S(3) 3.121(2) yes . 56603 S(9) S(4) 3.121(2) yes . 56603 S(9) S(5) 3.121(3) yes . 56603 S(9) S(6) 3.121(3) yes . 56603 S(9) S(7) 3.116(2) yes . 55501 S(9) S(7) 3.121(2) yes . 56603 S(9) S(8) 3.121(2) yes . 56603 S(9) S(9) 3.121(2) yes . 56603 S(9) S(10) 2.950(3) yes . 55501 S(9) S(10) 3.121(2) yes . 56603 S(9) S(11) 3.121(3) yes . 56603 S(9) S(12) 3.121(3) yes . 56603 S(9) O(1) 3.121(5) yes . 56603 S(9) O(2) 2.638(5) yes . 55501 S(9) O(2) 3.121(5) yes . 56603 S(9) C(1) 3.121(7) yes . 56603 S(9) C(2) 3.121(7) yes . 56603 S(9) C(3) 3.121(7) yes . 56603 S(9) C(4) 3.893(8) yes . 56501 S(9) C(4) 3.121(7) yes . 56603 S(9) C(5) 3.121(7) yes . 56603 S(9) C(6) 3.718(7) yes . 55501 S(9) C(6) 3.670(8) yes . 56501 S(9) C(6) 3.121(7) yes . 56603 S(9) C(7) 3.121(7) yes . 56603 S(9) C(8) 3.121(7) yes . 56603 S(9) C(9) 3.121(7) yes . 56603 S(9) C(10) 3.121(7) yes . 56603 S(9) C(11) 3.121(7) yes . 56603 S(9) C(12) 3.121(8) yes . 56603 S(9) C(13) 3.121(7) yes . 56603 S(9) C(14) 3.121(7) yes . 56603 S(9) C(15) 3.121(8) yes . 56603 S(9) C(16) 3.121(7) yes . 56603 S(9) C(17) 3.121(7) yes . 56603 S(9) C(18) 3.121(7) yes . 56603 S(9) C(19) 3.121(7) yes . 56603 S(9) C(20) 2.693(7) yes . 55501 S(9) C(20) 3.121(7) yes . 56603 S(9) C(21) 3.121(7) yes . 56603 S(9) C(22) 3.121(7) yes . 56603 S(9) C(23) 2.685(9) yes . 55501 S(9) C(23) 3.121(7) yes . 56603 S(9) C(24) 3.121(7) yes . 56603 S(9) C(25) 3.121(7) yes . 56603 S(9) C(26) 3.121(8) yes . 56603 S(10) S(1) 3.724(3) yes . 55501 S(10) S(1) 3.600(2) yes . 56501 S(10) S(8) 3.291(2) yes . 55501 S(10) S(9) 2.950(3) yes . 55501 S(10) S(12) 3.199(3) yes . 55501 S(10) C(3) 3.743(8) yes . 56501 S(10) C(5) 3.565(7) yes . 55501 S(10) C(5) 3.436(7) yes . 56501 S(10) C(6) 3.855(7) yes . 56501 S(10) C(20) 2.737(8) yes . 55501 S(10) C(22) 2.729(9) yes . 55501 S(10) C(24) 2.721(7) yes . 55501 S(11) Br(3) 3.689(2) yes . 56602 S(11) S(12) 2.907(3) yes . 55501 S(11) O(2) 2.723(7) yes . 55501 S(11) C(1) 3.662(8) yes . 55501 S(11) C(2) 3.686(9) yes . 55501 S(11) C(22) 3.064(9) yes . 55501 S(11) C(23) 2.756(7) yes . 55501 S(11) C(26) 2.63(1) yes . 55501 S(12) S(10) 3.199(3) yes . 55501 S(12) S(11) 2.907(3) yes . 55501 S(12) C(3) 3.894(8) yes . 55501 S(12) C(3) 3.806(7) yes . 56501 S(12) C(23) 2.721(9) yes . 55501 S(12) C(25) 2.607(8) yes . 55501 O(1) S(3) 2.639(5) yes . 55501 O(1) S(5) 2.725(7) yes . 55501 O(1) C(8) 3.823(8) yes . 55501 O(1) C(10) 2.38(1) yes . 55501 O(1) C(11) 2.87(1) yes . 55501 O(1) C(15) 3.62(1) yes . 54501 O(1) C(15) 3.766(9) yes . 55501 O(1) C(17) 3.523(9) yes . 54501 O(1) C(17) 3.672(9) yes . 55501 O(2) S(9) 2.638(5) yes . 55501 O(2) S(11) 2.723(7) yes . 55501 O(2) C(2) 3.621(9) yes . 55501 O(2) C(2) 3.76(1) yes . 56501 O(2) C(4) 3.516(9) yes . 55501 O(2) C(4) 3.668(9) yes . 56501 O(2) C(21) 3.825(8) yes . 55501 O(2) C(23) 2.38(1) yes . 55501 O(2) C(24) 2.86(1) yes . 55501 C(1) Br(2) 3.89(1) yes . 54501 C(1) Br(4) 3.673(7) yes . 56602 C(1) S(11) 3.662(8) yes . 55501 C(1) C(4) 2.42(1) yes . 55501 C(1) C(5) 2.39(1) yes . 55501 C(1) C(6) 2.77(1) yes . 55501 C(1) C(23) 3.71(1) yes . 54501 C(1) C(23) 3.737(9) yes . 55501 C(1) C(24) 3.48(1) yes . 54501 C(1) C(24) 3.44(1) yes . 55501 C(2) Br(4) 3.837(8) yes . 56602 C(2) S(11) 3.686(9) yes . 55501 C(2) O(2) 3.76(1) yes . 54501 C(2) O(2) 3.621(9) yes . 55501 C(2) C(3) 2.41(1) yes . 55501 C(2) C(5) 2.76(1) yes . 55501 C(2) C(6) 2.39(1) yes . 55501 C(2) C(22) 3.76(1) yes . 54501 C(2) C(22) 3.710(9) yes . 55501 C(2) C(23) 3.81(1) yes . 54501 C(2) C(23) 3.81(1) yes . 55501 C(2) C(24) 3.84(1) yes . 54501 C(2) C(24) 3.77(1) yes . 55501 C(3) S(1) 2.768(8) yes . 55501 C(3) S(10) 3.743(8) yes . 54501 C(3) S(12) 3.806(7) yes . 54501 C(3) S(12) 3.894(8) yes . 55501 C(3) C(2) 2.41(1) yes . 55501 C(3) C(4) 2.82(1) yes . 55501 C(3) C(6) 2.42(1) yes . 55501 C(3) C(23) 3.63(1) yes . 54501 C(3) C(23) 3.671(9) yes . 55501 C(3) C(24) 3.673(9) yes . 54501 C(3) C(24) 3.65(1) yes . 55501 C(4) Br(1) 3.349(9) yes . 55603 C(4) Br(2) 3.349(9) yes . 55603 C(4) Br(3) 3.349(9) yes . 55603 C(4) Br(4) 3.349(9) yes . 55603 C(4) Fe(1) 3.349(9) yes . 55603 C(4) S(1) 3.349(9) yes . 55603 C(4) S(2) 2.784(8) yes . 55501 C(4) S(2) 3.349(9) yes . 55603 C(4) S(3) 3.349(9) yes . 55603 C(4) S(4) 3.349(9) yes . 55603 C(4) S(5) 3.349(9) yes . 55603 C(4) S(6) 3.349(9) yes . 55603 C(4) S(7) 3.349(9) yes . 55603 C(4) S(8) 3.349(9) yes . 55603 C(4) S(9) 3.893(8) yes . 54501 C(4) S(9) 3.349(9) yes . 55603 C(4) S(10) 3.349(9) yes . 55603 C(4) S(11) 3.349(9) yes . 55603 C(4) S(12) 3.349(9) yes . 55603 C(4) O(1) 3.35(1) yes . 55603 C(4) O(2) 3.668(9) yes . 54501 C(4) O(2) 3.516(9) yes . 55501 C(4) O(2) 3.35(1) yes . 55603 C(4) C(1) 2.42(1) yes . 55501 C(4) C(1) 3.35(1) yes . 55603 C(4) C(2) 3.35(1) yes . 55603 C(4) C(3) 2.82(1) yes . 55501 C(4) C(3) 3.35(1) yes . 55603 C(4) C(4) 3.35(1) yes . 55603 C(4) C(5) 2.43(1) yes . 55501 C(4) C(5) 3.35(1) yes . 55603 C(4) C(6) 3.35(1) yes . 55603 C(4) C(7) 3.35(1) yes . 55603 C(4) C(8) 3.35(1) yes . 55603 C(4) C(9) 3.35(1) yes . 55603 C(4) C(10) 3.35(1) yes . 55603 C(4) C(11) 3.35(1) yes . 55603 C(4) C(12) 3.35(1) yes . 55603 C(4) C(13) 3.35(1) yes . 55603 C(4) C(14) 3.35(1) yes . 55603 C(4) C(15) 3.35(1) yes . 55603 C(4) C(16) 3.35(1) yes . 55603 C(4) C(17) 3.35(1) yes . 55603 C(4) C(18) 3.35(1) yes . 55603 C(4) C(19) 3.35(1) yes . 55603 C(4) C(20) 3.35(1) yes . 55603 C(4) C(21) 3.35(1) yes . 55603 C(4) C(22) 3.49(1) yes . 54501 C(4) C(22) 3.43(1) yes . 55501 C(4) C(22) 3.35(1) yes . 55603 C(4) C(23) 3.83(1) yes . 54501 C(4) C(23) 3.82(1) yes . 55501 C(4) C(23) 3.35(1) yes . 55603 C(4) C(24) 3.35(1) yes . 55603 C(4) C(25) 3.35(1) yes . 55603 C(4) C(26) 3.35(1) yes . 55603 C(5) S(2) 2.687(9) yes . 55501 C(5) S(10) 3.436(7) yes . 54501 C(5) S(10) 3.565(7) yes . 55501 C(5) C(1) 2.39(1) yes . 55501 C(5) C(2) 2.76(1) yes . 55501 C(5) C(4) 2.43(1) yes . 55501 C(5) C(7) 2.60(1) yes . 55501 C(5) C(21) 3.83(1) yes . 54501 C(5) C(23) 3.653(9) yes . 54501 C(5) C(23) 3.64(1) yes . 55501 C(6) Br(1) 3.026(9) yes . 55603 C(6) Br(2) 3.026(9) yes . 55603 C(6) Br(3) 3.026(9) yes . 55603 C(6) Br(4) 3.026(9) yes . 55603 C(6) Fe(1) 3.026(9) yes . 55603 C(6) S(1) 2.672(8) yes . 55501 C(6) S(1) 3.026(9) yes . 55603 C(6) S(2) 3.026(9) yes . 55603 C(6) S(3) 3.026(9) yes . 55603 C(6) S(4) 3.026(9) yes . 55603 C(6) S(5) 3.026(9) yes . 55603 C(6) S(6) 3.026(9) yes . 55603 C(6) S(7) 3.026(9) yes . 55603 C(6) S(8) 3.026(9) yes . 55603 C(6) S(9) 3.670(8) yes . 54501 C(6) S(9) 3.718(7) yes . 55501 C(6) S(9) 3.026(9) yes . 55603 C(6) S(10) 3.855(7) yes . 54501 C(6) S(10) 3.026(9) yes . 55603 C(6) S(11) 3.026(9) yes . 55603 C(6) S(12) 3.026(9) yes . 55603 C(6) O(1) 3.03(1) yes . 55603 C(6) O(2) 3.03(1) yes . 55603 C(6) C(1) 2.77(1) yes . 55501 C(6) C(1) 3.03(1) yes . 55603 C(6) C(2) 2.39(1) yes . 55501 C(6) C(2) 3.03(1) yes . 55603 C(6) C(3) 2.42(1) yes . 55501 C(6) C(3) 3.03(1) yes . 55603 C(6) C(4) 3.03(1) yes . 55603 C(6) C(5) 3.03(1) yes . 55603 C(6) C(6) 3.03(1) yes . 55603 C(6) C(7) 2.60(1) yes . 55501 C(6) C(7) 3.03(1) yes . 55603 C(6) C(8) 3.03(1) yes . 55603 C(6) C(9) 3.03(1) yes . 55603 C(6) C(10) 3.03(1) yes . 55603 C(6) C(11) 3.03(1) yes . 55603 C(6) C(12) 3.03(1) yes . 55603 C(6) C(13) 3.03(1) yes . 55603 C(6) C(14) 3.03(1) yes . 55603 C(6) C(15) 3.03(1) yes . 55603 C(6) C(16) 3.03(1) yes . 55603 C(6) C(17) 3.03(1) yes . 55603 C(6) C(18) 3.03(1) yes . 55603 C(6) C(19) 3.03(1) yes . 55603 C(6) C(20) 3.03(1) yes . 55603 C(6) C(21) 3.71(1) yes . 54501 C(6) C(21) 3.796(9) yes . 55501 C(6) C(21) 3.03(1) yes . 55603 C(6) C(22) 3.688(9) yes . 54501 C(6) C(22) 3.61(1) yes . 55501 C(6) C(22) 3.03(1) yes . 55603 C(6) C(23) 3.748(9) yes . 54501 C(6) C(23) 3.73(1) yes . 55501 C(6) C(23) 3.03(1) yes . 55603 C(6) C(24) 3.03(1) yes . 55603 C(6) C(25) 3.03(1) yes . 55603 C(6) C(26) 3.03(1) yes . 55603 C(7) Br(1) 3.425(9) yes . 55603 C(7) Br(2) 3.425(9) yes . 55603 C(7) Br(3) 3.425(9) yes . 55603 C(7) Br(4) 3.425(9) yes . 55603 C(7) Fe(1) 3.425(9) yes . 55603 C(7) S(1) 3.425(9) yes . 55603 C(7) S(2) 3.425(9) yes . 55603 C(7) S(3) 2.694(7) yes . 55501 C(7) S(3) 3.425(9) yes . 55603 C(7) S(4) 2.720(8) yes . 55501 C(7) S(4) 3.425(9) yes . 55603 C(7) S(5) 3.425(9) yes . 55603 C(7) S(6) 3.425(9) yes . 55603 C(7) S(7) 3.425(9) yes . 55603 C(7) S(8) 3.839(7) yes . 54501 C(7) S(8) 3.861(7) yes . 55501 C(7) S(8) 3.425(9) yes . 55603 C(7) S(9) 3.425(9) yes . 55603 C(7) S(10) 3.425(9) yes . 55603 C(7) S(11) 3.425(9) yes . 55603 C(7) S(12) 3.425(9) yes . 55603 C(7) O(1) 3.42(1) yes . 55603 C(7) O(2) 3.42(1) yes . 55603 C(7) C(1) 3.42(1) yes . 55603 C(7) C(2) 3.42(1) yes . 55603 C(7) C(3) 3.42(1) yes . 55603 C(7) C(4) 3.42(1) yes . 55603 C(7) C(5) 2.60(1) yes . 55501 C(7) C(5) 3.42(1) yes . 55603 C(7) C(6) 2.60(1) yes . 55501 C(7) C(6) 3.42(1) yes . 55603 C(7) C(7) 3.42(1) yes . 55603 C(7) C(8) 3.42(1) yes . 55603 C(7) C(9) 3.42(1) yes . 55603 C(7) C(10) 3.42(1) yes . 55603 C(7) C(11) 3.42(1) yes . 55603 C(7) C(12) 3.42(1) yes . 55603 C(7) C(13) 3.42(1) yes . 55603 C(7) C(14) 3.42(1) yes . 55603 C(7) C(15) 3.42(1) yes . 55603 C(7) C(16) 3.42(1) yes . 55603 C(7) C(17) 3.42(1) yes . 55603 C(7) C(18) 3.42(1) yes . 55603 C(7) C(19) 3.42(1) yes . 55603 C(7) C(20) 3.47(1) yes . 54501 C(7) C(20) 3.482(9) yes . 55501 C(7) C(20) 3.42(1) yes . 55603 C(7) C(21) 3.607(9) yes . 54501 C(7) C(21) 3.66(1) yes . 55501 C(7) C(21) 3.42(1) yes . 55603 C(7) C(22) 3.42(1) yes . 55603 C(7) C(23) 3.42(1) yes . 55603 C(7) C(24) 3.42(1) yes . 55603 C(7) C(25) 3.42(1) yes . 55603 C(7) C(26) 3.42(1) yes . 55603 C(8) S(1) 2.703(8) yes . 55501 C(8) S(2) 2.745(7) yes . 55501 C(8) S(7) 3.857(7) yes . 55501 C(8) S(8) 3.655(7) yes . 54501 C(8) S(8) 3.638(7) yes . 55501 C(8) O(1) 3.823(8) yes . 55501 C(8) C(9) 2.65(1) yes . 55501 C(8) C(10) 2.58(1) yes . 55501 C(8) C(18) 3.835(9) yes . 55501 C(8) C(19) 3.78(1) yes . 54501 C(8) C(19) 3.723(9) yes . 55501 C(8) C(20) 3.648(9) yes . 54501 C(8) C(20) 3.62(1) yes . 55501 C(9) S(3) 1.807(8) yes . 55501 C(9) S(4) 2.730(9) yes . 55501 C(9) S(5) 3.042(8) yes . 55501 C(9) C(8) 2.65(1) yes . 55501 C(9) C(11) 2.43(1) yes . 55501 C(9) C(15) 3.71(1) yes . 54501 C(9) C(15) 3.752(9) yes . 55501 C(9) C(17) 3.44(1) yes . 54501 C(9) C(17) 3.49(1) yes . 55501 C(9) C(19) 3.615(9) yes . 54501 C(9) C(19) 3.70(1) yes . 55501 C(10) S(3) 2.695(9) yes . 55501 C(10) S(5) 2.738(7) yes . 55501 C(10) S(6) 2.716(9) yes . 55501 C(10) O(1) 2.38(1) yes . 55501 C(10) C(8) 2.58(1) yes . 55501 C(10) C(14) 3.73(1) yes . 54501 C(10) C(14) 3.698(9) yes . 55501 C(10) C(15) 3.81(1) yes . 54501 C(10) C(15) 3.79(1) yes . 55501 C(10) C(16) 3.67(1) yes . 54501 C(10) C(16) 3.630(9) yes . 55501 C(10) C(17) 3.83(1) yes . 54501 C(10) C(17) 3.81(1) yes . 55501 C(10) C(18) 3.667(9) yes . 54501 C(10) C(18) 3.64(1) yes . 55501 C(10) C(19) 3.739(9) yes . 54501 C(10) C(19) 3.75(1) yes . 55501 C(11) S(4) 2.739(7) yes . 55501 C(11) O(1) 2.87(1) yes . 55501 C(11) C(9) 2.43(1) yes . 55501 C(11) C(12) 2.55(1) yes . 55501 C(11) C(13) 2.57(1) yes . 55501 C(11) C(14) 3.44(1) yes . 54501 C(11) C(14) 3.49(1) yes . 55501 C(11) C(15) 3.78(1) yes . 54501 C(11) C(15) 3.83(1) yes . 55501 C(11) C(16) 3.647(9) yes . 54501 C(11) C(16) 3.69(1) yes . 55501 C(12) S(6) 2.611(8) yes . 55501 C(12) C(11) 2.55(1) yes . 55501 C(13) Br(1) 3.652(9) yes . 54601 C(13) Br(3) 3.473(7) yes . 55601 C(13) S(5) 2.63(1) yes . 55501 C(13) C(11) 2.57(1) yes . 55501 C(14) Br(3) 3.89(1) yes . 55601 C(14) S(5) 3.663(7) yes . 56501 C(14) C(10) 3.698(9) yes . 55501 C(14) C(10) 3.73(1) yes . 56501 C(14) C(11) 3.49(1) yes . 55501 C(14) C(11) 3.44(1) yes . 56501 C(14) C(17) 2.40(1) yes . 55501 C(14) C(18) 2.38(1) yes . 55501 C(14) C(19) 2.77(1) yes . 55501 C(15) S(5) 3.692(7) yes . 56501 C(15) O(1) 3.766(9) yes . 55501 C(15) O(1) 3.62(1) yes . 56501 C(15) C(9) 3.752(9) yes . 55501 C(15) C(9) 3.71(1) yes . 56501 C(15) C(10) 3.79(1) yes . 55501 C(15) C(10) 3.81(1) yes . 56501 C(15) C(11) 3.83(1) yes . 55501 C(15) C(11) 3.78(1) yes . 56501 C(15) C(16) 2.42(1) yes . 55501 C(15) C(18) 2.77(1) yes . 55501 C(15) C(19) 2.40(1) yes . 55501 C(16) S(4) 3.755(6) yes . 55501 C(16) S(4) 3.896(8) yes . 56501 C(16) S(6) 3.817(8) yes . 55501 C(16) S(6) 3.887(7) yes . 56501 C(16) S(7) 2.762(7) yes . 55501 C(16) C(10) 3.630(9) yes . 55501 C(16) C(10) 3.67(1) yes . 56501 C(16) C(11) 3.69(1) yes . 55501 C(16) C(11) 3.647(9) yes . 56501 C(16) C(15) 2.42(1) yes . 55501 C(16) C(17) 2.81(1) yes . 55501 C(16) C(19) 2.42(1) yes . 55501 C(17) S(3) 3.889(7) yes . 55501 C(17) S(8) 2.780(8) yes . 55501 C(17) O(1) 3.672(9) yes . 55501 C(17) O(1) 3.523(9) yes . 56501 C(17) C(9) 3.49(1) yes . 55501 C(17) C(9) 3.44(1) yes . 56501 C(17) C(10) 3.81(1) yes . 55501 C(17) C(10) 3.83(1) yes . 56501 C(17) C(14) 2.40(1) yes . 55501 C(17) C(16) 2.81(1) yes . 55501 C(17) C(18) 2.42(1) yes . 55501 C(18) S(4) 3.434(7) yes . 55501 C(18) S(4) 3.567(7) yes . 56501 C(18) S(8) 2.702(9) yes . 55501 C(18) C(8) 3.835(9) yes . 55501 C(18) C(10) 3.64(1) yes . 55501 C(18) C(10) 3.667(9) yes . 56501 C(18) C(14) 2.38(1) yes . 55501 C(18) C(15) 2.77(1) yes . 55501 C(18) C(17) 2.42(1) yes . 55501 C(18) C(20) 2.60(1) yes . 55501 C(19) S(3) 3.673(7) yes . 55501 C(19) S(3) 3.713(8) yes . 56501 C(19) S(4) 3.862(8) yes . 55501 C(19) S(7) 2.670(8) yes . 55501 C(19) C(8) 3.723(9) yes . 55501 C(19) C(8) 3.78(1) yes . 56501 C(19) C(9) 3.70(1) yes . 55501 C(19) C(9) 3.615(9) yes . 56501 C(19) C(10) 3.75(1) yes . 55501 C(19) C(10) 3.739(9) yes . 56501 C(19) C(14) 2.77(1) yes . 55501 C(19) C(15) 2.40(1) yes . 55501 C(19) C(16) 2.42(1) yes . 55501 C(19) C(20) 2.59(1) yes . 55501 C(20) S(2) 3.843(7) yes . 55501 C(20) S(2) 3.854(7) yes . 56501 C(20) S(9) 2.693(7) yes . 55501 C(20) S(10) 2.737(8) yes . 55501 C(20) C(7) 3.482(9) yes . 55501 C(20) C(7) 3.47(1) yes . 56501 C(20) C(8) 3.62(1) yes . 55501 C(20) C(8) 3.648(9) yes . 56501 C(20) C(18) 2.60(1) yes . 55501 C(20) C(19) 2.59(1) yes . 55501 C(21) Br(1) 3.894(7) yes . 56603 C(21) Br(2) 3.894(7) yes . 56603 C(21) Br(3) 3.894(7) yes . 56603 C(21) Br(4) 3.894(7) yes . 56603 C(21) Fe(1) 3.894(7) yes . 56603 C(21) S(1) 3.856(8) yes . 56501 C(21) S(1) 3.894(8) yes . 56603 C(21) S(2) 3.655(7) yes . 55501 C(21) S(2) 3.626(7) yes . 56501 C(21) S(2) 3.894(8) yes . 56603 C(21) S(3) 3.894(8) yes . 56603 C(21) S(4) 3.894(8) yes . 56603 C(21) S(5) 3.894(8) yes . 56603 C(21) S(6) 3.894(8) yes . 56603 C(21) S(7) 2.685(7) yes . 55501 C(21) S(7) 3.894(8) yes . 56603 C(21) S(8) 2.745(7) yes . 55501 C(21) S(8) 3.894(8) yes . 56603 C(21) S(9) 3.894(8) yes . 56603 C(21) S(10) 3.894(8) yes . 56603 C(21) S(11) 3.894(8) yes . 56603 C(21) S(12) 3.894(8) yes . 56603 C(21) O(1) 3.894(9) yes . 56603 C(21) O(2) 3.825(8) yes . 55501 C(21) O(2) 3.894(9) yes . 56603 C(21) C(1) 3.89(1) yes . 56603 C(21) C(2) 3.89(1) yes . 56603 C(21) C(3) 3.89(1) yes . 56603 C(21) C(4) 3.89(1) yes . 56603 C(21) C(5) 3.83(1) yes . 56501 C(21) C(5) 3.89(1) yes . 56603 C(21) C(6) 3.796(9) yes . 55501 C(21) C(6) 3.71(1) yes . 56501 C(21) C(6) 3.89(1) yes . 56603 C(21) C(7) 3.66(1) yes . 55501 C(21) C(7) 3.607(9) yes . 56501 C(21) C(7) 3.89(1) yes . 56603 C(21) C(8) 3.89(1) yes . 56603 C(21) C(9) 3.89(1) yes . 56603 C(21) C(10) 3.89(1) yes . 56603 C(21) C(11) 3.89(1) yes . 56603 C(21) C(12) 3.89(1) yes . 56603 C(21) C(13) 3.89(1) yes . 56603 C(21) C(14) 3.89(1) yes . 56603 C(21) C(15) 3.89(1) yes . 56603 C(21) C(16) 3.89(1) yes . 56603 C(21) C(17) 3.89(1) yes . 56603 C(21) C(18) 3.89(1) yes . 56603 C(21) C(19) 3.89(1) yes . 56603 C(21) C(20) 3.89(1) yes . 56603 C(21) C(21) 3.89(1) yes . 56603 C(21) C(22) 2.64(1) yes . 55501 C(21) C(22) 3.89(1) yes . 56603 C(21) C(23) 2.58(1) yes . 55501 C(21) C(23) 3.89(1) yes . 56603 C(21) C(24) 3.89(1) yes . 56603 C(21) C(25) 3.89(1) yes . 56603 C(21) C(26) 3.89(1) yes . 56603 C(22) S(10) 2.729(9) yes . 55501 C(22) S(11) 3.064(9) yes . 55501 C(22) C(2) 3.710(9) yes . 55501 C(22) C(2) 3.76(1) yes . 56501 C(22) C(4) 3.43(1) yes . 55501 C(22) C(4) 3.49(1) yes . 56501 C(22) C(6) 3.61(1) yes . 55501 C(22) C(6) 3.688(9) yes . 56501 C(22) C(21) 2.64(1) yes . 55501 C(22) C(24) 2.44(1) yes . 55501 C(23) S(9) 2.685(9) yes . 55501 C(23) S(11) 2.756(7) yes . 55501 C(23) S(12) 2.721(9) yes . 55501 C(23) O(2) 2.38(1) yes . 55501 C(23) C(1) 3.737(9) yes . 55501 C(23) C(1) 3.71(1) yes . 56501 C(23) C(2) 3.81(1) yes . 55501 C(23) C(2) 3.81(1) yes . 56501 C(23) C(3) 3.671(9) yes . 55501 C(23) C(3) 3.63(1) yes . 56501 C(23) C(4) 3.82(1) yes . 55501 C(23) C(4) 3.83(1) yes . 56501 C(23) C(5) 3.64(1) yes . 55501 C(23) C(5) 3.653(9) yes . 56501 C(23) C(6) 3.73(1) yes . 55501 C(23) C(6) 3.748(9) yes . 56501 C(23) C(21) 2.58(1) yes . 55501 C(24) S(10) 2.721(7) yes . 55501 C(24) O(2) 2.86(1) yes . 55501 C(24) C(1) 3.44(1) yes . 55501 C(24) C(1) 3.48(1) yes . 56501 C(24) C(2) 3.77(1) yes . 55501 C(24) C(2) 3.84(1) yes . 56501 C(24) C(3) 3.65(1) yes . 55501 C(24) C(3) 3.673(9) yes . 56501 C(24) C(22) 2.44(1) yes . 55501 C(24) C(25) 2.56(1) yes . 55501 C(24) C(26) 2.58(1) yes . 55501 C(25) S(12) 2.607(8) yes . 55501 C(25) C(24) 2.56(1) yes . 55501 C(26) Br(2) 3.475(9) yes . 55501 C(26) Br(4) 3.655(9) yes . 54501 C(26) S(11) 2.63(1) yes . 55501 C(26) C(24) 2.58(1) yes . 55501