#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/8/8000064.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8000064 loop_ _publ_author_name 'Tetsuro Kusamoto' 'Emiko Fujiwara' 'Akiko Kobayashi' _publ_section_title ; Molecule-based Weak Ferromagnet with Unique Magnetic Multiphases ; _journal_issue 6 _journal_name_full 'Chemistry Letters' _journal_page_first 858 _journal_volume 34 _journal_year 2005 _chemical_formula_moiety 'C7 H2 Cl4 Fe O S2 Se4 ' _chemical_formula_sum 'C7 H2 Cl4 Fe O S2 Se4 ' _chemical_formula_weight 679.71 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 95.611(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.028(8) _cell_length_b 19.90(2) _cell_length_c 9.241(9) _cell_measurement_reflns_used 2051 _cell_measurement_temperature 293.1 _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.0 _cell_volume 1652.3(26) _computing_cell_refinement CrystalClear _computing_data_collection CrystalClear _computing_data_reduction CrystalStructure _computing_molecular_graphics ? _computing_publication_material 'CrystalStructure 3.6.0' _computing_structure_refinement CRYSTALS _computing_structure_solution SIR92 _diffrn_detector_area_resol_mean 7.31 _diffrn_measured_fraction_theta_full 0.3270 _diffrn_measured_fraction_theta_max 0.3270 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.071 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 4420 _diffrn_reflns_theta_full 27.37 _diffrn_reflns_theta_max 27.37 _exptl_absorpt_coefficient_mu 10.608 _exptl_absorpt_correction_T_max 0.809 _exptl_absorpt_correction_T_min 0.545 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.732 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 1256.00 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.17 _refine_diff_density_min -1.25 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 174 _refine_ls_number_reflns 2131 _refine_ls_R_factor_gt 0.0370 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 43.9669 52.8137 13.2616 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0490 _reflns_number_gt 2070 _reflns_number_total 4420 _reflns_threshold_expression F^2^>2.0\s(F^2^) loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z 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 Se(1) Se -0.0908(3) -0.01924(11) 0.1698(2) 0.0479(8) Uani 1.00 1 d . . . Se(2) Se 0.0968(2) -0.12718(11) 0.3570(2) 0.0357(7) Uani 1.00 1 d . . . Se(3) Se 0.1041(3) 0.10511(10) 0.3344(3) 0.0440(9) Uani 1.00 1 d . . . Se(4) Se 0.2974(2) -0.00072(10) 0.5311(2) 0.0337(7) Uani 1.00 1 d . . . Fe(1) Fe 0.5696(3) 0.13298(13) 0.1337(3) 0.0358(9) Uani 1.00 1 d . . . Cl(4) Cl 0.4514(6) 0.0398(2) 0.1736(6) 0.061(2) Uani 1.00 1 d . . . Cl(3) Cl 0.4113(6) 0.2092(3) 0.0480(6) 0.066(2) Uani 1.00 1 d . . . Cl(1) Cl 0.7381(6) 0.1134(3) -0.0130(6) 0.053(2) Uani 1.00 1 d . . . Cl(2) Cl 0.6791(6) 0.1701(2) 0.3385(5) 0.057(2) Uani 1.00 1 d . . . S(1) S 0.3043(7) 0.2200(3) 0.4853(7) 0.057(2) Uani 1.00 1 d . . . S(2) S 0.4791(6) 0.1207(3) 0.6756(6) 0.050(2) Uani 1.00 1 d . . . O(1) O 0.525(2) 0.2533(7) 0.679(2) 0.076(6) Uani 1.00 1 d . . . C(1) C -0.132(3) -0.1128(10) 0.141(2) 0.059(9) Uani 1.00 1 d . . . C(2) C -0.049(2) -0.1563(11) 0.222(2) 0.067(9) Uani 1.00 1 d . . . C(3) C 0.067(2) -0.0370(8) 0.315(2) 0.026(6) Uani 1.00 1 d . . . C(4) C 0.140(2) 0.0162(8) 0.385(2) 0.033(6) Uani 1.00 1 d . . . C(5) C 0.262(2) 0.1354(10) 0.461(2) 0.045(7) Uani 1.00 1 d . . . C(6) C 0.338(2) 0.0922(9) 0.549(2) 0.037(7) Uani 1.00 1 d . . . C(7) C 0.453(2) 0.2073(9) 0.627(2) 0.047(7) Uani 1.00 1 d . . . H(1) H -0.2065 -0.1266 0.0671 0.072 Uiso 1.00 1 c R . . H(2) H -0.0688 -0.2030 0.2134 0.080 Uiso 1.00 1 c R . . 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 Se(1) 0.043(2) 0.058(2) 0.041(2) 0.004(1) -0.0023(13) 0.0128(13) Se(2) 0.035(2) 0.0312(12) 0.040(1) 0.0007(13) -0.0015(11) -0.0008(13) Se(3) 0.045(2) 0.036(2) 0.052(2) 0.0112(13) 0.006(1) 0.0093(12) Se(4) 0.030(2) 0.0290(12) 0.042(1) 0.0011(12) 0.0033(11) 0.0002(12) Fe(1) 0.033(2) 0.032(2) 0.042(2) -0.000(2) 0.000(1) -0.002(2) Cl(4) 0.073(5) 0.047(3) 0.068(4) -0.019(3) 0.026(4) -0.012(3) Cl(3) 0.063(5) 0.047(4) 0.081(5) 0.013(3) -0.031(4) -0.010(3) Cl(1) 0.053(4) 0.054(4) 0.057(4) 0.002(3) 0.026(3) 0.010(3) Cl(2) 0.078(5) 0.039(3) 0.048(4) -0.005(3) -0.020(3) -0.001(3) S(1) 0.064(5) 0.023(3) 0.086(5) -0.005(3) 0.023(4) -0.007(3) S(2) 0.040(4) 0.049(4) 0.061(4) -0.003(3) 0.006(3) -0.013(3) O(1) 0.088(13) 0.058(11) 0.082(13) -0.051(10) 0.008(10) -0.040(9) C(1) 0.07(2) 0.06(2) 0.06(2) -0.050(13) 0.02(2) -0.02(1) C(2) 0.06(2) 0.07(2) 0.07(2) 0.03(1) -0.01(1) 0.02(1) C(3) 0.019(13) 0.040(12) 0.021(12) -0.014(10) 0.007(9) -0.016(10) C(4) 0.024(13) 0.019(11) 0.06(2) 0.013(9) 0.033(10) 0.005(10) C(5) 0.05(1) 0.038(13) 0.05(2) 0.004(12) 0.020(12) 0.011(13) C(6) 0.008(12) 0.043(13) 0.06(2) -0.005(10) 0.016(11) -0.009(12) C(7) 0.031(13) 0.031(12) 0.08(2) -0.005(11) 0.003(12) -0.008(12) 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) ; 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) ; Se Se -0.093 2.226 ; 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) ; 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 Se(1) C(1) C(2) 117(1) ? . . . C(3) Se(1) C(1) 92.3(8) ? . . . Se(1) C(1) H(1) 119.7207 ? . . . Se(1) C(3) Se(2) 114.2(8) ? . . . Se(1) C(3) C(4) 118(1) ? . . . Se(2) C(2) C(1) 120(1) ? . . . C(3) Se(2) C(2) 95.0(9) ? . . . Se(2) C(2) H(2) 119.4345 ? . . . Se(2) C(3) C(4) 126(1) ? . . . Se(3) C(4) C(3) 123(1) ? . . . Se(3) C(4) Se(4) 116.8(8) ? . . . C(5) Se(3) C(4) 92.7(8) ? . . . Se(3) C(5) S(1) 122(1) ? . . . Se(3) C(5) C(6) 119(1) ? . . . Se(4) C(4) C(3) 119(1) ? . . . C(6) Se(4) C(4) 90.8(7) ? . . . Se(4) C(6) C(5) 119(1) ? . . . Se(4) C(6) S(2) 120(1) ? . . . Cl(3) Fe(1) Cl(4) 109.8(2) ? . . . Cl(1) Fe(1) Cl(4) 109.7(2) ? . . . Cl(2) Fe(1) Cl(4) 109.1(2) ? . . . Cl(1) Fe(1) Cl(3) 111.9(2) ? . . . Cl(2) Fe(1) Cl(3) 107.8(2) ? . . . Cl(2) Fe(1) Cl(1) 108.5(2) ? . . . S(1) C(5) C(6) 117(1) ? . . . C(7) S(1) C(5) 95.5(9) ? . . . S(1) C(7) S(2) 112(1) ? . . . S(1) C(7) O(1) 121(1) ? . . . S(2) C(6) C(5) 120(1) ? . . . C(7) S(2) C(6) 94.3(9) ? . . . S(2) C(7) O(1) 125(1) ? . . . H(1) C(1) C(2) 122.6289 ? . . . C(1) C(2) H(2) 119.6842 ? . . . 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 Se(1) C(1) 1.91(2) ? . . Se(1) C(3) 1.90(2) ? . . Se(2) C(2) 1.81(2) ? . . Se(2) C(3) 1.85(2) ? . . Se(3) C(4) 1.85(2) ? . . Se(3) C(5) 1.86(2) ? . . Se(4) C(4) 1.89(2) ? . . Se(4) C(6) 1.89(2) ? . . Fe(1) Cl(4) 2.190(6) ? . . Fe(1) Cl(3) 2.180(6) ? . . Fe(1) Cl(1) 2.168(6) ? . . Fe(1) Cl(2) 2.177(5) ? . . S(1) C(5) 1.74(2) ? . . S(1) C(7) 1.80(2) ? . . S(2) C(6) 1.74(2) ? . . S(2) C(7) 1.79(2) ? . . O(1) C(7) 1.20(2) ? . . C(1) C(2) 1.33(3) ? . . C(1) H(1) 0.9500 ? . . C(2) H(2) 0.9499 ? . . C(3) C(4) 1.37(2) ? . . C(5) C(6) 1.32(3) ? . . 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 Se(1) Se(1) 3.759(3) ? . 55503 Se(1) Se(2) 3.147(3) ? . . Se(1) Se(3) 3.318(3) ? . . Se(1) Se(4) 3.505(3) ? . 55603 Se(1) Cl(1) 3.420(5) ? . 45501 Se(1) C(2) 2.79(2) ? . . Se(1) C(4) 2.83(2) ? . . Se(1) C(6) 3.87(2) ? . 55603 Se(1) H(1) 2.5224 ? . . Se(1) H(2) 3.6832 ? . . Se(2) Se(3) 3.554(3) ? . 55603 Se(2) Se(4) 3.410(3) ? . . Se(2) Cl(3) 3.374(6) ? . 54502 Se(2) Cl(1) 3.651(6) ? . 65503 Se(2) Cl(2) 3.410(5) ? . 65603 Se(2) S(2) 3.872(6) ? . 65603 Se(2) C(1) 2.74(2) ? . . Se(2) C(4) 2.89(2) ? . . Se(2) C(5) 3.80(2) ? . 55603 Se(2) H(1) 3.6388 ? . . Se(2) H(2) 2.4264 ? . . Se(3) Se(2) 3.554(3) ? . 55603 Se(3) Se(4) 3.188(3) ? . . Se(3) Cl(4) 3.826(6) ? . . Se(3) S(1) 3.153(6) ? . . Se(3) O(1) 3.21(1) ? . 45404 Se(3) C(3) 2.85(2) ? . . Se(3) C(3) 3.96(2) ? . 55603 Se(3) C(6) 2.76(2) ? . . Se(3) H(1) 3.9342 ? . 55503 Se(4) Se(1) 3.505(3) ? . 55603 Se(4) Se(4) 3.758(3) ? . 65603 Se(4) Cl(4) 3.794(6) ? . . Se(4) Cl(4) 3.462(6) ? . 65603 Se(4) Cl(2) 3.578(5) ? . 65603 Se(4) S(2) 3.145(6) ? . . Se(4) S(2) 3.765(6) ? . 65603 Se(4) C(3) 2.83(2) ? . . Se(4) C(3) 3.79(2) ? . 55603 Se(4) C(5) 2.80(2) ? . . Se(4) C(6) 3.89(2) ? . 65603 Fe(1) S(1) 3.937(6) ? . 55404 Fe(1) H(1) 3.6077 ? . 55503 Fe(1) H(2) 3.5563 ? . 55502 Cl(4) Se(4) 3.462(6) ? . 65603 Cl(4) Cl(4) 3.757(8) ? . 65503 Cl(4) Cl(3) 3.574(7) ? . . Cl(4) Cl(1) 3.563(8) ? . . Cl(4) Cl(1) 3.732(7) ? . 65503 Cl(4) Cl(2) 3.558(7) ? . . Cl(4) S(2) 3.516(7) ? . 65603 Cl(4) C(4) 3.61(2) ? . . Cl(4) C(5) 3.81(2) ? . . Cl(4) C(6) 3.85(2) ? . . Cl(4) H(1) 3.4439 ? . 55503 Cl(3) Se(2) 3.374(6) ? . 55502 Cl(3) Cl(1) 3.603(8) ? . . Cl(3) Cl(2) 3.520(7) ? . . Cl(3) Cl(2) 3.622(7) ? . 45404 Cl(3) S(1) 3.913(8) ? . 55404 Cl(3) S(2) 3.966(8) ? . 55401 Cl(3) O(1) 3.76(2) ? . 55401 Cl(3) O(1) 3.88(2) ? . 45404 Cl(3) C(1) 3.50(2) ? . 55503 Cl(3) C(2) 3.56(2) ? . 55502 Cl(3) C(7) 3.95(2) ? . 55401 Cl(3) H(1) 2.6210 ? . 55503 Cl(3) H(2) 3.0523 ? . 55502 Cl(3) H(2) 3.7349 ? . 55503 Cl(1) Se(1) 3.420(5) ? . 65501 Cl(1) Se(2) 3.651(6) ? . 65503 Cl(1) Cl(4) 3.732(7) ? . 65503 Cl(1) Cl(2) 3.527(7) ? . . Cl(1) S(1) 3.369(7) ? . 55404 Cl(1) S(2) 3.529(7) ? . 55401 Cl(1) O(1) 4.00(1) ? . 55404 Cl(1) C(1) 3.86(2) ? . 65503 Cl(1) C(2) 3.66(2) ? . 65503 Cl(1) C(3) 3.76(2) ? . 65503 Cl(2) Se(2) 3.410(5) ? . 65603 Cl(2) Se(4) 3.578(5) ? . 65603 Cl(2) Cl(3) 3.622(7) ? . 55504 Cl(2) S(1) 3.895(8) ? . . Cl(2) S(2) 3.877(8) ? . . Cl(2) O(1) 3.93(2) ? . . Cl(2) O(1) 3.89(2) ? . 55404 Cl(2) C(2) 3.68(2) ? . 55502 Cl(2) C(7) 3.59(2) ? . . Cl(2) H(2) 2.7394 ? . 55502 S(1) Fe(1) 3.937(6) ? . 45504 S(1) Cl(3) 3.913(8) ? . 45504 S(1) Cl(1) 3.369(7) ? . 45504 S(1) S(2) 2.990(8) ? . . S(1) O(1) 2.63(2) ? . . S(1) O(1) 3.64(1) ? . 45404 S(1) C(2) 3.93(2) ? . 55502 S(1) C(2) 3.93(2) ? . 55603 S(1) C(6) 2.62(2) ? . . S(1) H(2) 3.5044 ? . 55502 S(1) H(2) 3.6799 ? . 55603 S(2) Se(2) 3.872(6) ? . 65603 S(2) Se(4) 3.765(6) ? . 65603 S(2) Cl(4) 3.516(7) ? . 65603 S(2) Cl(3) 3.966(8) ? . 55601 S(2) Cl(1) 3.529(7) ? . 55601 S(2) O(1) 2.67(1) ? . . S(2) C(1) 3.71(2) ? . 55603 S(2) C(5) 2.66(2) ? . . S(2) H(1) 3.5863 ? . 55603 O(1) Se(3) 3.21(1) ? . 55504 O(1) Cl(3) 3.76(2) ? . 55601 O(1) Cl(3) 3.88(2) ? . 55504 O(1) Cl(1) 4.00(1) ? . 45504 O(1) Cl(2) 3.89(2) ? . 45504 O(1) S(1) 3.64(1) ? . 55504 O(1) C(5) 3.77(2) ? . . O(1) C(5) 3.90(2) ? . 55504 O(1) C(6) 3.76(2) ? . . O(1) H(1) 3.7817 ? . 55502 O(1) H(2) 3.7869 ? . 55502 C(1) Cl(3) 3.50(2) ? . 55503 C(1) Cl(1) 3.86(2) ? . 65503 C(1) S(2) 3.71(2) ? . 55603 C(1) C(3) 2.75(3) ? . . C(1) C(5) 3.99(3) ? . 55603 C(1) C(6) 3.59(3) ? . 55603 C(1) H(2) 1.9810 ? . . C(2) Cl(3) 3.56(2) ? . 54502 C(2) Cl(1) 3.66(2) ? . 65503 C(2) Cl(2) 3.68(2) ? . 54502 C(2) S(1) 3.93(2) ? . 54502 C(2) S(1) 3.93(2) ? . 55603 C(2) C(3) 2.70(3) ? . . C(2) C(5) 3.68(3) ? . 55603 C(2) C(6) 3.74(3) ? . 55603 C(2) H(1) 2.0090 ? . . C(3) Se(3) 3.96(2) ? . 55603 C(3) Se(4) 3.79(2) ? . 55603 C(3) Cl(1) 3.76(2) ? . 65503 C(3) C(4) 3.52(2) ? . 55603 C(3) H(1) 3.6680 ? . . C(3) H(2) 3.6188 ? . . C(4) C(3) 3.52(2) ? . 55603 C(4) C(4) 3.52(3) ? . 55603 C(4) C(5) 2.68(2) ? . . C(4) C(6) 2.69(2) ? . . C(5) Se(2) 3.80(2) ? . 55603 C(5) O(1) 3.90(2) ? . 45404 C(5) C(1) 3.99(3) ? . 55603 C(5) C(2) 3.68(3) ? . 55603 C(5) C(7) 2.62(3) ? . . C(5) H(2) 3.8646 ? . 55603 C(6) Se(1) 3.87(2) ? . 55603 C(6) Se(4) 3.89(2) ? . 65603 C(6) C(1) 3.59(3) ? . 55603 C(6) C(2) 3.74(3) ? . 55603 C(6) C(7) 2.59(3) ? . . C(6) H(1) 3.9104 ? . 55603 C(7) Cl(3) 3.95(2) ? . 55601 C(7) H(2) 3.8462 ? . 55502 C(7) H(2) 3.9027 ? . 55603 H(1) Se(3) 3.9342 ? . 55503 H(1) Fe(1) 3.6077 ? . 55503 H(1) Cl(4) 3.4439 ? . 55503 H(1) Cl(3) 2.6210 ? . 55503 H(1) S(2) 3.5863 ? . 55603 H(1) O(1) 3.7817 ? . 54502 H(1) C(6) 3.9104 ? . 55603 H(2) Fe(1) 3.5563 ? . 54502 H(2) Cl(3) 3.0523 ? . 54502 H(2) Cl(3) 3.7349 ? . 55503 H(2) Cl(2) 2.7394 ? . 54502 H(2) S(1) 3.5044 ? . 54502 H(2) S(1) 3.6799 ? . 55603 H(2) O(1) 3.7869 ? . 54502 H(2) C(5) 3.8646 ? . 55603 H(2) C(7) 3.8462 ? . 54502 H(2) C(7) 3.9027 ? . 55603 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(3) Se(1) C(1) C(2) 0(1) ? . . . . C(1) Se(1) C(3) Se(2) -1.5(8) ? . . . . C(1) Se(1) C(3) C(4) -177(1) ? . . . . C(3) Se(2) C(2) C(1) -1(2) ? . . . . C(2) Se(2) C(3) Se(1) 2.0(8) ? . . . . C(2) Se(2) C(3) C(4) 177(1) ? . . . . C(5) Se(3) C(4) Se(4) 2(1) ? . . . . C(5) Se(3) C(4) C(3) -172(1) ? . . . . C(4) Se(3) C(5) S(1) -177(1) ? . . . . C(4) Se(3) C(5) C(6) -5(1) ? . . . . C(6) Se(4) C(4) Se(3) -0.0(9) ? . . . . C(6) Se(4) C(4) C(3) 175(1) ? . . . . C(4) Se(4) C(6) S(2) 178(1) ? . . . . C(4) Se(4) C(6) C(5) -3(1) ? . . . . C(7) S(1) C(5) Se(3) 175(1) ? . . . . C(7) S(1) C(5) C(6) 3(1) ? . . . . C(5) S(1) C(7) S(2) -2(1) ? . . . . C(5) S(1) C(7) O(1) 177(1) ? . . . . C(7) S(2) C(6) Se(4) 178(1) ? . . . . C(7) S(2) C(6) C(5) 1(1) ? . . . . C(6) S(2) C(7) S(1) 1(1) ? . . . . C(6) S(2) C(7) O(1) -178(1) ? . . . . Se(1) C(1) C(2) Se(2) 1(2) ? . . . . Se(1) C(3) C(4) Se(3) -5(2) ? . . . . Se(1) C(3) C(4) Se(4) 179.7(8) ? . . . . Se(2) C(3) C(4) Se(3) 179(1) ? . . . . Se(2) C(3) C(4) Se(4) 4(2) ? . . . . Se(3) C(5) C(6) Se(4) 6(2) ? . . . . Se(3) C(5) C(6) S(2) -176(1) ? . . . . S(1) C(5) C(6) Se(4) 179(1) ? . . . . S(1) C(5) C(6) S(2) -3(2) ? . . . .