# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 1145/134 data_ClO_decay _publ_section_title ; Crystal and molecular structure of TMVT2CLO4 ; _publ_section_abstract ; We present the crystal and molecular structure of TMVT2CLO4 . ; _publ_section_comment ; The study of the titled structure was undertaken to establish its three dimensional structure. Geometries are tabulated below. All Diagrams and calculations were performed using Crystan (MacScience, Japan). ; _chemical_compound_source 'Local laboratory' _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Black' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _chemical_formula_moiety 'C22 S8 Se4 H16 Cl1 O4' _chemical_formula_weight 943.00 _cell_length_a 32.720(12) _cell_length_b 7.127(4) _cell_length_c 13.045(6) _cell_angle_alpha 90 _cell_angle_beta 106.22(3) _cell_angle_gamma 90 _cell_volume 2921.1(22) _cell_measurement_reflns_used '24' _cell_measurement_theta_min '13' _cell_measurement_theta_max '15' _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.144 _diffrn_radiation_type 'Mo K-alpha' _diffrn_radiation_wavelength 0.71073 _F(000) 1844 _exptl_absorpt_coefficient_mu 56.479 _cell_measurement_temperature '298' _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method 'theta/2theta' _exptl_absorpt_correction_type 'refdelf(min=0.721_max=1.367_av=0.997)' _diffrn_reflns_number 4255 _reflns_number_total 4850 _reflns_number_observed 3595 _reflns_observed_criterion 'refl_observed_if_I_>_3.00_sigma(I)' _diffrn_reflns_av_R_equivalents 0.067 _diffrn_reflns_theta_max 28.63 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0607 _refine_ls_wR_factor_obs 0.0646 _refine_ls_hydrogen_treatment 'refxyz' _refine_ls_number_reflns 1848 _refine_ls_number_parameters 167 _refine_ls_goodness_of_fit_obs 7.632 _refine_ls_weighting_scheme 'Count' _refine_ls_shift/esd_max 0.0196 _refine_ls_shift/esd_mean 0.0012 _refine_diff_density_min -0.85(0.865_0.280_0.281) _refine_diff_density_max 1.28(0.010_0.561_0.153) _refine_ls_extinction_method 'None' _atom_type_scat_source 'International Tables (1974)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _computing_data_reduction 'Crystan' _computing_molecular_graphics 'Crystan' _computing_publication_material 'Crystan' _computing_structure_refinement 'Crystan' _computing_structure_solution 'Crystan' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 5 -22 0 3 0 0 _diffrn_standards_decay_% 8.487 _diffrn_standards_interval_count 203 _diffrn_standards_number 2 _diffrn_orient_matrix_type 'standard' _diffrn_orient_matrix_UB_11 0.00994 _diffrn_orient_matrix_UB_12 -0.13323 _diffrn_orient_matrix_UB_13 0.00412 _diffrn_orient_matrix_UB_21 0.02905 _diffrn_orient_matrix_UB_22 0.04046 _diffrn_orient_matrix_UB_23 0.04250 _diffrn_orient_matrix_UB_31 -0.00839 _diffrn_orient_matrix_UB_32 -0.01738 _diffrn_orient_matrix_UB_33 0.06746 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X+0.5,-Y+0.5,-Z +X+0.5,+Y+0.5,+Z -X,+Y,-Z+0.5 +X,-Y,+Z+0.5 +X+0.5,-Y+0.5,+Z+0.5 -X+0.5,+Y+0.5,-Z+0.5 _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_cell_setting 'Monoclinic' #================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Se1 0.15940(4) 0.07783(26) 0.25436(10) 0.0348(8) 1.000 Uij Se2 0.18565(4) 0.07807(26) 0.03619(9) 0.0332(8) 1.000 Uij S1 0.26264(9) 0.07983(61) 0.38239(21) 0.030(2) 1.000 Uij S2 0.28601(9) 0.07942(63) 0.17905(21) 0.030(2) 1.000 Uij S4 0.37831(10) 0.07821(69) 0.27856(24) 0.040(2) 1.000 Uij S3 0.34966(10) 0.08252(71) 0.52008(24) 0.042(2) 1.000 Uij Cl1 0.0000 0.4808(13) 0.2500 0.076(2) 0.500 Uij C9 0.3281(3) 0.0791(22) 0.2983(8) 0.029(7) 1.000 Uij C3 0.0912(4) 0.0514(25) -0.0698(10) 0.043(7) 1.000 Uij C8 0.3164(4) 0.0811(22) 0.3888(8) 0.030(7) 1.000 Uij C7 0.2447(3) 0.0778(21) 0.2422(8) 0.028(7) 1.000 Uij C2 0.0690(3) 0.0504(22) 0.1144(12) 0.043(7) 1.000 Uij C5 0.1278(4) 0.0628(21) 0.0334(9) 0.032(7) 1.000 Uij C4 0.1173(4) 0.0641(22) 0.1247(10) 0.037(7) 1.000 Uij C6 0.2034(3) 0.0789(21) 0.1873(8) 0.029(7) 1.000 Uij C10 0.3998(4) 0.0553(24) 0.4993(12) 0.046(8) 1.000 Uij C11 0.4108(4) 0.0561(24) 0.4097(11) 0.044(8) 1.000 Uij C1 0.0522(5) 0.0577(31) -0.0161(13) 0.06(1) 1.000 Uij O1 0.0365(5) 0.5914(29) 0.2631(14) 0.117(5) 1.000 Uiso O2 -0.0049(10) 0.3867(52) 0.1575(25) 0.25(1) 1.000 Uiso 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 Se1 0.0335(6) 0.0380(8) 0.0315(6) 0.0020(7) 0.0135(5) -.0009(8) Se2 0.0307(6) 0.0387(8) 0.0279(6) -.0005(7) 0.0090(5) -.0006(8) S1 0.027(1) 0.041(2) 0.022(1) -0.003(2) 0.009(1) 0.001(2) S2 0.023(1) 0.042(2) 0.024(1) -0.001(2) 0.006(1) -0.004(2) S4 0.030(1) 0.052(2) 0.034(1) -0.001(2) 0.010(1) 0.001(2) S3 0.036(2) 0.057(2) 0.028(1) -0.002(2) 0.002(1) 0.001(2) Cl1 0.034(3) 0.108(6) 0.077(4) 0.000 -0.004(3) 0.000 C9 0.029(5) 0.028(6) 0.026(5) -0.007(6) 0.005(4) 0.001(6) C3 0.022(5) 0.067(12) 0.033(6) 0.001(7) -0.006(4) 0.024(7) C8 0.035(6) 0.027(6) 0.024(5) -0.003(7) 0.002(4) 0.001(6) C7 0.030(5) 0.029(6) 0.024(5) 0.006(6) 0.012(4) -0.002(6) C2 0.014(5) 0.041(10) 0.068(9) 0.012(6) 0.001(5) -0.002(8) C5 0.028(5) 0.032(8) 0.034(6) -0.007(6) 0.008(5) -0.004(6) C4 0.033(6) 0.038(8) 0.035(6) 0.009(7) 0.009(5) 0.003(7) C6 0.037(6) 0.025(6) 0.026(5) -0.006(6) 0.018(4) -0.001(6) C10 0.030(6) 0.051(11) 0.049(8) -0.003(7) -0.004(5) -0.006(8) C11 0.033(6) 0.049(11) 0.043(7) -0.001(7) 0.005(5) -0.004(7) C1 0.033(7) 0.090(15) 0.061(9) 0.006(9) 0.004(7) 0.005(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se1 C4 1.863(12) . . yes Se1 C6 1.881(11) . . yes Se2 C5 1.885(12) . . yes Se2 C6 1.893(11) . . yes S1 C8 1.738(12) . . yes S1 C7 1.757(11) . . yes S2 C9 1.766(11) . . yes S2 C7 1.768(11) . . yes S4 C9 1.734(12) . . yes S4 C11 1.750(14) . . yes S3 C8 1.754(12) . . yes S3 C10 1.746(14) . . yes Cl1 O1 1.401(19) . . yes Cl1 O1 1.401(19) . 5_555 yes Cl1 O2 1.35(4) . . yes Cl1 O2 1.35(4) . 5_555 yes C9 C8 1.338(15) . . yes C3 C5 1.535(17) . . yes C3 C1 1.62(2) . . yes C7 C6 1.343(16) . . yes C2 C4 1.551(17) . . yes C2 C1 1.64(3) . . yes C5 C4 1.329(17) . . yes C10 C11 1.32(2) . . yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 Se1 C6 92.6(5) . . . yes C5 Se2 C6 92.0(5) . . . yes C8 S1 C7 95.1(6) . . . yes C9 S2 C7 95.6(5) . . . yes C9 S4 C11 101.4(6) . . . yes C8 S3 C10 101.6(7) . . . yes O1 Cl1 O1 111.5(13) . . 5_555 yes O1 Cl1 O2 105.9(16) . . . yes O1 Cl1 O2 106.6(16) . . 5_555 yes O1 Cl1 O2 106.6(16) 5_555 . . yes O1 Cl1 O2 105.9(16) 5_555 . 5_555 yes O2 Cl1 O2 120.5(23) . . 5_555 yes S2 C9 S4 114.0(6) . . . yes S2 C9 C8 115.7(9) . . . yes S4 C9 C8 130.3(9) . . . yes C5 C3 C1 97.8(10) . . . yes S1 C8 S3 113.0(7) . . . yes S1 C8 C9 119.5(9) . . . yes S3 C8 C9 127.5(9) . . . yes S1 C7 S2 114.1(6) . . . yes S1 C7 C6 123.3(9) . . . yes S2 C7 C6 122.6(9) . . . yes C4 C2 C1 97.2(10) . . . yes Se2 C5 C3 123.7(9) . . . yes Se2 C5 C4 119.5(9) . . . yes C3 C5 C4 116.8(11) . . . yes Se1 C4 C2 124.0(10) . . . yes Se1 C4 C5 120.2(10) . . . yes C2 C4 C5 115.8(12) . . . yes Se1 C6 Se2 115.6(6) . . . yes Se1 C6 C7 122.7(8) . . . yes Se2 C6 C7 121.7(9) . . . yes S3 C10 C11 129.7(12) . . . yes S4 C11 C10 128.8(11) . . . yes C3 C1 C2 112.0(11) . . . yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Se1 Se2 3.705(2) 1_555 6_556 ? Se1 S2 3.962(5) 1_555 6_545 ? Se1 S2 3.982(5) 1_555 6_555 ? Se1 S4 3.754(5) 1_555 6_545 ? Se1 S4 3.759(5) 1_555 6_555 ? Se1 S3 3.885(4) 1_555 3_556 ? Se1 C9 3.66(2) 1_555 6_545 ? Se1 C9 3.68(2) 1_555 6_555 ? Se1 C3 3.74(1) 1_555 6_556 ? Se1 C8 4.18(1) 1_555 6_545 ? Se1 C8 4.22(1) 1_555 6_555 ? Se1 C5 4.17(1) 1_555 6_556 ? Se2 S1 3.949(4) 1_555 6_545 ? Se2 S1 3.972(4) 1_555 6_555 ? Se2 S1 3.803(3) 1_555 6_555 ? Se2 S2 4.020(4) 1_555 3_555 ? Se2 S3 3.725(5) 1_555 6_545 ? Se2 S3 3.785(5) 1_555 6_555 ? Se2 C9 4.25(1) 1_555 6_545 ? Se2 C9 4.26(1) 1_555 6_555 ? Se2 C8 3.68(2) 1_555 6_545 ? Se2 C8 3.72(2) 1_555 6_555 ? S1 C7 3.88(1) 1_555 6_555 ? S2 S3 3.519(4) 1_555 6_555 ? S4 S3 3.434(5) 1_555 6_555 ? S4 C2 3.86(2) 1_555 6_555 ? S4 C4 3.87(2) 1_555 6_545 ? S4 C4 3.67(2) 1_555 6_555 ? S4 O1 2.99(2) 1_555 6_545 ? S3 C3 3.83(2) 1_555 6_555 ? S3 C5 3.88(2) 1_555 6_545 ? S3 C5 3.61(2) 1_555 6_555 ? Cl1 C10 3.94(1) 1_555 3_556 ? Cl1 C10 3.94(1) 1_555 7_455 ? C9 C4 3.89(2) 1_555 6_555 ? C9 C6 3.73(2) 1_555 6_545 ? C9 C6 3.73(2) 1_555 6_555 ? C3 C10 3.65(2) 1_555 6_545 ? C3 C10 3.70(2) 1_555 6_555 ? C8 C5 3.89(2) 1_555 6_555 ? C8 C6 3.72(2) 1_555 6_545 ? C8 C6 3.69(2) 1_555 6_555 ? C7 C7 3.58(2) 1_555 6_545 ? C7 C7 3.58(2) 1_555 6_555 ? C7 C6 3.94(2) 1_555 6_545 ? C7 C6 3.95(2) 1_555 6_555 ? C2 C11 3.61(2) 1_555 6_545 ? C2 C11 3.69(2) 1_555 6_555 ? C2 C1 3.89(2) 1_555 2_555 ? C5 C10 3.72(2) 1_555 6_545 ? C5 C10 3.62(2) 1_555 6_555 ? C5 C11 3.96(2) 1_555 6_545 ? C5 C11 3.88(2) 1_555 6_555 ? C4 C10 3.95(2) 1_555 6_545 ? C4 C10 3.83(2) 1_555 6_555 ? C4 C11 3.73(2) 1_555 6_545 ? C4 C11 3.62(2) 1_555 6_555 ? C10 C1 3.86(3) 1_555 6_545 ? C10 C1 3.89(3) 1_555 6_555 ? C10 O1 3.38(2) 1_555 3_556 ? C10 O2 3.25(3) 1_555 7_556 ? C11 C1 3.88(3) 1_555 6_545 ? C11 C1 3.90(3) 1_555 6_555 ? C11 O1 3.21(2) 1_555 6_545 ? C1 C1 3.65(2) 1_555 2_555 ? O1 O1 2.32(2) 1_555 5_555 ? O1 O2 2.21(4) 1_555 5_555 ? O2 O2 2.35(4) 1_555 5_555 ? #=================================================== #=END data_ASF _publ_section_title ; Crystal and molecular structure of tmvtasf ; _publ_section_abstract ; We present the crystal and molecular structure of tmvtasf . ; _publ_section_comment ; The study of the titled structure was undertaken to establish its three dimensional structure. Geometries are tabulated below. All Diagrams and calculations were performed using Crystan (MacScience, Japan). ; _chemical_compound_source 'Local laboratory' _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Black ' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.03 _chemical_formula_moiety 'C22 S8 Se4 H16 As1 F6' _chemical_formula_weight 1041.70 _cell_length_a 32.384(7) _cell_length_b 7.207(2) _cell_length_c 13.102(3) _cell_angle_alpha 90 _cell_angle_beta 97.18(2) _cell_angle_gamma 90 _cell_volume 3033.9(12) _cell_measurement_reflns_used '24' _cell_measurement_theta_min '13' _cell_measurement_theta_max '25' _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.280 _diffrn_radiation_type 'Cu K-alpha' _diffrn_radiation_wavelength 1.54178 _exptl_absorpt_coefficient_mu 128.135 _F(000) 1996 _cell_measurement_temperature '298' _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method 'theta/2theta' _exptl_absorpt_correction_type 'refdelf_min=0.511_max=1.831' _diffrn_reflns_number 2539 _reflns_number_total 3015 _reflns_number_observed 2485 _reflns_observed_criterion 'refl_observed_if_I_>_3.00_sigma(I)' _diffrn_reflns_av_R_equivalents 0.060 _diffrn_reflns_theta_max 51.59 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0703 _refine_ls_wR_factor_obs 0.0753 _refine_ls_hydrogen_treatment 'refxyz' _refine_ls_number_reflns 2150 _refine_ls_number_parameters 187 _refine_ls_goodness_of_fit_obs 7.516 _refine_ls_weighting_scheme 'Unit' _refine_ls_shift/esd_max 0.0056 _refine_ls_shift/esd_mean 0.0008 _refine_diff_density_min -0.90 _refine_diff_density_max 0.94 _refine_ls_extinction_method 'None' _atom_type_scat_source 'International Tables (1974)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _computing_data_reduction 'Crystan' _computing_molecular_graphics 'Crystan' _computing_publication_material 'Crystan' _computing_structure_refinement 'Crystan' _computing_structure_solution 'Crystan' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 11 -5 12 1 -1 -2 4 6 -1 _diffrn_standards_decay_% 7.438 _diffrn_standards_interval_count 281 _diffrn_standards_number 3 _diffrn_orient_matrix_type 'standard' _diffrn_orient_matrix_UB_11 -0.02914 _diffrn_orient_matrix_UB_12 -0.04420 _diffrn_orient_matrix_UB_13 -0.02025 _diffrn_orient_matrix_UB_21 0.00845 _diffrn_orient_matrix_UB_22 -0.05429 _diffrn_orient_matrix_UB_23 -0.06450 _diffrn_orient_matrix_UB_31 0.00692 _diffrn_orient_matrix_UB_32 -0.11979 _diffrn_orient_matrix_UB_33 0.03671 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X+0.5,-Y+0.5,-Z +X+0.5,+Y+0.5,+Z -X,+Y,-Z+0.5 +X,-Y,+Z+0.5 +X+0.5,-Y+0.5,+Z+0.5 -X+0.5,+Y+0.5,-Z+0.5 _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_cell_setting 'Monoclinic' #================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Se2 0.83918(4) 0.07217(21) 0.84516(10) 0.0465(7) 1.000 Uij Se1 0.81363(4) 0.07207(20) 0.60197(10) 0.0451(7) 1.000 Uij As1 0.50000 0.00000 0.50000 0.057(1) 0.500 Uij S2 0.73776(9) 0.07346(47) 0.86979(21) 0.041(2) 1.000 Uij S1 0.71495(9) 0.07305(47) 0.64358(21) 0.040(2) 1.000 Uij S4 0.65304(11) 0.08025(58) 0.91914(27) 0.058(2) 1.000 Uij S3 0.62518(10) 0.07770(58) 0.65142(26) 0.056(2) 1.000 Uij C8 0.6746(3) 0.0755(17) 0.7215(9) 0.039(6) 1.000 Uij C10 0.5934(4) 0.0423(20) 0.7481(12) 0.056(8) 1.000 Uij C9 0.6850(4) 0.0765(17) 0.8217(9) 0.043(7) 1.000 Uij F3 0.5347(5) 0.1709(19) 0.5295(10) 0.14(1) 1.000 Uij C4 0.8694(4) 0.0554(19) 0.6583(10) 0.051(7) 1.000 Uij C7 0.7540(3) 0.0745(15) 0.7463(9) 0.034(6) 1.000 Uij F1 0.5044(3) 0.0235(17) 0.3738(7) 0.093(7) 1.000 Uij C6 0.7966(3) 0.0747(15) 0.7349(8) 0.030(5) 1.000 Uij C5 0.8807(4) 0.0554(18) 0.7567(9) 0.044(7) 1.000 Uij C11 0.6049(4) 0.0428(20) 0.8490(12) 0.060(8) 1.000 Uij C3 0.9266(4) 0.0478(26) 0.7966(14) 0.08(1) 1.000 Uij F2 0.5393(4) -0.1528(19) 0.5130(9) 0.13(1) 1.000 Uij C2 0.9057(3) 0.0490(21) 0.5943(10) 0.052(7) 1.000 Uij C1 0.9444(4) 0.0356(26) 0.6804(13) 0.07(1) 1.000 Uij 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 Se2 0.0510(8) 0.0415(8) 0.0459(8) -.0007(7) 0.0035(6) -.0009(6) Se1 0.0477(8) 0.0419(8) 0.0449(7) -.0008(6) 0.0061(6) 0.0008(6) As1 0.042(1) 0.071(2) 0.058(1) -0.006(1) 0.005(1) 0.013(1) S2 0.040(2) 0.046(2) 0.035(1) 0.002(1) 0.004(1) 0.000(1) S1 0.040(2) 0.046(2) 0.035(1) 0.000(1) 0.007(1) -0.003(1) S4 0.055(2) 0.065(2) 0.056(2) 0.002(2) 0.019(2) 0.001(2) S3 0.047(2) 0.066(2) 0.054(2) 0.000(2) 0.002(1) 0.001(2) C8 0.040(6) 0.030(6) 0.048(7) 0.007(5) 0.013(5) 0.002(6) C10 0.047(7) 0.049(9) 0.074(10) -0.011(6) 0.027(7) -0.001(7) C9 0.061(8) 0.030(6) 0.039(6) -0.001(6) 0.013(6) 0.000(6) F3 0.17(1) 0.13(1) 0.11(1) -0.09(1) -0.01(1) 0.02(1) C4 0.061(8) 0.045(8) 0.045(7) -0.014(7) 0.005(6) 0.006(6) C7 0.030(5) 0.025(6) 0.045(6) 0.001(5) 0.002(5) -0.002(5) F1 0.061(5) 0.153(10) 0.065(5) -0.022(6) 0.008(4) 0.016(6) C6 0.038(6) 0.015(5) 0.036(5) -0.002(5) 0.002(4) -0.001(5) C5 0.046(7) 0.038(7) 0.049(7) -0.008(6) 0.006(6) -0.002(6) C11 0.057(8) 0.049(9) 0.076(10) -0.003(7) 0.024(7) 0.002(7) C3 0.027(7) 0.099(14) 0.111(13) -0.020(8) 0.000(7) 0.041(11) F2 0.13(1) 0.14(1) 0.11(1) 0.07(1) 0.04(1) 0.04(1) C2 0.026(6) 0.077(10) 0.052(7) -0.018(6) 0.006(5) -0.011(7) C1 0.047(8) 0.094(14) 0.080(11) 0.002(9) 0.017(7) 0.007(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se2 C6 1.868(11) . . yes Se2 C5 1.886(13) . . yes Se1 C4 1.867(14) . . yes Se1 C6 1.892(11) . . yes As1 F3 1.679(15) . . yes As1 F3 1.679(15) . 2_656 yes As1 F1 1.686(9) . . yes As1 F1 1.686(9) . 2_656 yes As1 F2 1.675(14) . . yes As1 F2 1.675(14) . 2_656 yes S2 C9 1.746(14) . . yes S2 C7 1.762(12) . . yes S1 C8 1.757(12) . . yes S1 C7 1.728(12) . . yes S4 C9 1.741(13) . . yes S4 C11 1.730(15) . . yes S3 C8 1.743(12) . . yes S3 C10 1.748(15) . . yes C8 C9 1.313(17) . . yes C10 C11 1.33(3) . . yes C4 C5 1.296(18) . . yes C4 C2 1.527(18) . . yes C7 C6 1.406(15) . . yes C5 C3 1.515(18) . . yes C3 C1 1.70(3) . . yes C2 C1 1.58(2) . . yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 Se2 C5 92.3(5) . . . yes C4 Se1 C6 90.9(6) . . . yes F3 As1 F3 180.0 . . 2_656 yes F3 As1 F1 90.9(6) . . . yes F3 As1 F1 89.1(6) . . 2_656 yes F3 As1 F2 88.9(7) . . . yes F3 As1 F2 91.1(7) . . 2_656 yes F3 As1 F1 89.1(6) 2_656 . . yes F3 As1 F1 90.9(6) 2_656 . 2_656 yes F3 As1 F2 91.1(7) 2_656 . . yes F3 As1 F2 88.9(7) 2_656 . 2_656 yes F1 As1 F1 180.0 . . 2_656 yes F1 As1 F2 90.6(6) . . . yes F1 As1 F2 89.4(6) . . 2_656 yes F1 As1 F2 89.4(6) 2_656 . . yes F1 As1 F2 90.6(6) 2_656 . 2_656 yes F2 As1 F2 180.0 . . 2_656 yes C9 S2 C7 93.4(6) . . . yes C8 S1 C7 94.1(6) . . . yes C9 S4 C11 100.8(7) . . . yes C8 S3 C10 101.6(7) . . . yes S1 C8 S3 113.2(7) . . . yes S1 C8 C9 117.7(10) . . . yes S3 C8 C9 129.1(10) . . . yes S3 C10 C11 127.2(11) . . . yes S2 C9 S4 112.3(7) . . . yes S2 C9 C8 118.5(10) . . . yes S4 C9 C8 129.2(11) . . . yes Se1 C4 C5 122.2(11) . . . yes Se1 C4 C2 123.9(9) . . . yes C5 C4 C2 113.9(12) . . . yes S2 C7 S1 116.2(7) . . . yes S2 C7 C6 120.4(9) . . . yes S1 C7 C6 123.3(9) . . . yes Se2 C6 Se1 116.1(6) . . . yes Se2 C6 C7 123.9(8) . . . yes Se1 C6 C7 120.0(8) . . . yes Se2 C5 C4 118.4(10) . . . yes Se2 C5 C3 122.4(10) . . . yes C4 C5 C3 119.2(13) . . . yes S4 C11 C10 130.6(12) . . . yes C5 C3 C1 96.9(12) . . . yes C4 C2 C1 101.9(11) . . . yes C3 C1 C2 108.1(11) . . . yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Se2 Se1 3.712(2) 1_555 6_556 ? Se2 S1 4.012(4) 1_555 6_646 ? Se2 S1 4.024(4) 1_555 6_656 ? Se2 S4 3.960(4) 1_555 3_657 ? Se2 S3 3.744(4) 1_555 6_646 ? Se2 S3 3.820(4) 1_555 6_656 ? Se2 C8 3.70(1) 1_555 6_646 ? Se2 C8 3.74(1) 1_555 6_656 ? Se2 C10 4.29(1) 1_555 6_656 ? Se2 C9 4.21(1) 1_555 6_646 ? Se2 C9 4.26(1) 1_555 6_656 ? Se2 C4 4.20(1) 1_555 6_556 ? Se2 C2 3.78(1) 1_555 6_556 ? Se1 S2 3.997(4) 1_555 6_646 ? Se1 S2 4.015(4) 1_555 6_656 ? Se1 S2 3.811(3) 1_555 6_555 ? Se1 S1 4.124(3) 1_555 3_656 ? Se1 S4 3.726(4) 1_555 6_646 ? Se1 S4 3.838(4) 1_555 6_656 ? Se1 C8 4.25(1) 1_555 6_646 ? Se1 C8 4.29(1) 1_555 6_656 ? Se1 C9 3.71(1) 1_555 6_646 ? Se1 C9 3.77(1) 1_555 6_656 ? Se1 C11 4.30(1) 1_555 6_656 ? S1 S4 3.523(5) 1_555 6_555 ? S4 S3 3.472(5) 1_555 6_556 ? S4 C4 3.62(1) 1_555 6_656 ? S4 C2 3.87(2) 1_555 6_656 ? S3 C5 3.66(1) 1_555 6_656 ? S3 C3 3.88(2) 1_555 6_656 ? C8 C6 3.75(2) 1_555 6_646 ? C8 C6 3.74(2) 1_555 6_656 ? C8 C5 3.92(2) 1_555 6_656 ? C10 C4 3.86(2) 1_555 6_646 ? C10 C5 3.61(2) 1_555 6_646 ? C10 C5 3.79(2) 1_555 6_656 ? C10 C3 3.66(2) 1_555 6_646 ? C10 C3 3.73(2) 1_555 6_656 ? C10 C1 4.00(2) 1_555 6_646 ? C10 C1 3.91(2) 1_555 6_656 ? C9 C4 3.90(2) 1_555 6_656 ? C9 C6 3.76(2) 1_555 6_646 ? C9 C6 3.73(2) 1_555 6_656 ? F3 F1 2.36(2) 1_555 2_656 ? F3 F2 2.39(2) 1_555 2_656 ? F3 C2 3.35(2) 1_555 3_656 ? C4 C11 3.79(2) 1_555 6_646 ? C4 C11 3.61(2) 1_555 6_656 ? C7 C7 3.61(2) 1_555 6_646 ? C7 C7 3.61(2) 1_555 6_656 ? C7 C6 3.98(2) 1_555 6_646 ? C7 C6 3.98(2) 1_555 6_656 ? F1 C11 3.35(2) 1_555 6_555 ? F1 F2 2.36(2) 1_555 2_656 ? C5 C11 3.99(2) 1_555 6_646 ? C5 C11 3.83(2) 1_555 6_656 ? C11 F2 3.30(2) 1_555 6_556 ? C11 C2 3.66(2) 1_555 6_646 ? C11 C2 3.75(2) 1_555 6_656 ? C11 C1 3.99(2) 1_555 6_646 ? C11 C1 3.89(2) 1_555 6_656 ? C1 C1 3.83(2) 1_555 5_756 ? #===================================================