#------------------------------------------------------------------------------ #$Date: 2023-09-06 04:59:59 +0300 (Wed, 06 Sep 2023) $ #$Revision: 286222 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300723.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300723 loop_ _publ_author_name 'Ruth, Paul Niklas' 'Graw, Nico' 'Ernemann, Tobias' 'Herbst-Irmer, Regine' 'Stalke, Dietmar' _publ_section_title ; Indium K\a radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors ; _journal_issue 5 _journal_name_full 'Journal of Applied Crystallography' _journal_paper_doi 10.1107/S1600576723007215 _journal_volume 56 _journal_year 2023 _chemical_formula_moiety 'C11 H10 O2 S' _chemical_formula_sum 'C11 H10 O2 S' _chemical_formula_weight 206.25 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_creation_date '27-Jun-23 T11:32:25-00:00' _audit_creation_method 'XD routine XDCIF' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.854(2) _cell_length_b 8.929(2) _cell_length_c 18.328(3) _cell_measurement_reflns_used 9990 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 38.46 _cell_measurement_theta_min 2.5125 _cell_volume 958.0(4) _computing_cell_refinement 'Bruker SAINT V8.40B' _computing_data_collection 'Bruker APEX2 v2012.2' _computing_data_reduction 'Bruker SAINT V8.40B' _computing_molecular_graphics 'Volkov et al, (2006)' _computing_publication_material 'Volkov et al, (2006)' _computing_structure_refinement 'Volkov et al, (2006)' _computing_structure_solution 'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)' _diffrn_ambient_temperature 110(2) _diffrn_detector_type 'Bruker Photon III C14 CMOS' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker Smart APEX II Quazar' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type AgK\a _diffrn_radiation_wavelength 0.56086 _diffrn_reflns_av_R_equivalents 0.0237 _diffrn_reflns_av_unetI/netI 0.0097 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 142991 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 38.57 _diffrn_reflns_theta_min 2.002 _diffrn_source 'Incoatec Microsource' _exptl_absorpt_coefficient_mu 0.163 _exptl_absorpt_correction_T_max 0.9647 _exptl_absorpt_correction_T_min 0.9183 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.43 _exptl_crystal_description spheroid _exptl_crystal_F_000 432 _exptl_crystal_size_max 0.395 _exptl_crystal_size_mid 0.387 _exptl_crystal_size_min 0.312 _refine_diff_density_max 0.089 _refine_diff_density_min -0.18 _refine_diff_density_rms 0.021 _refine_ls_abs_structure_details ; Flack x determined using 4144 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.019(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 10713 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.011 _refine_ls_R_factor_gt 0.011 _refine_ls_shift/su_max 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; calc w2 = 1/[s^2^(Fo^2^)] ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.013 _reflns_Friedel_coverage 0.791 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.976 _reflns_number_gt 9920 _reflns_number_total 10713 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nb5354sup1.cif _cod_data_source_block Ylid_MM_Ag_Photon _cod_database_code 2300723 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 1/2-X,-Y,1/2+Z 3 -X,1/2+Y,1/2-Z 4 1/2+X,1/2-Y,-Z loop_ _atom_local_axes_atom_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 S(1) C(3) Z S(1) DUM0 Y O(1) C(4) Z O(1) C(3) Y O(2) C(11) Z O(2) C(3) Y C(1) S(1) Z C(1) H(1A) Y C(2) S(1) -Z C(2) H(2A) Y C(3) S(1) Z C(3) C(4) Y C(4) O(1) Z C(4) C(3) Y C(5) C(6) Z C(5) C(4) Y C(6) C(7) Z C(6) C(5) Y C(7) C(6) Z C(7) C(8) Y C(8) C(9) Z C(8) C(7) Y C(9) C(8) Z C(9) C(10) Y C(10) C(9) Z C(10) C(11) Y C(11) O(2) Z C(11) C(3) Y H(1A) C(1) Z H(1A) H(1B) Y H(1B) C(1) Z H(1B) H(1C) Y H(1C) C(1) Z H(1C) H(1B) Y H(2A) C(2) Z H(2A) H(2C) Y H(2B) C(2) Z H(2B) H(2C) Y H(2C) C(2) Z H(2C) H(2A) Y H(6) C(6) Z H(6) C(5) Y H(7) C(7) Z H(7) C(8) Y H(8) C(8) Z H(8) C(7) Y H(9) C(9) Z H(9) C(10) Y loop_ _atom_rho_multipole_atom_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa _atom_rho_multipole_kappa_prime0 _atom_rho_multipole_kappa_prime1 _atom_rho_multipole_kappa_prime2 _atom_rho_multipole_kappa_prime3 _atom_rho_multipole_kappa_prime4 S(1) 5.359(14) 0 0 -0.141(3) 0.032(3) 0.032(4) 0 0.072(3) -0.080(4) 0 0.210(4) 0 -0.046(3) 0.005(3) 0 0 0.134(3) 0.052(4) 0 0.007(4) 0.011(3) 0 0 -0.022(3) -0.030(3) 0 1.0134(12) 0.982529 0.982529 0.982529 0.982529 0.982529 O(1) 6.242(8) 0 0 0 -0.023(4) 0.008(4) 0 0 -0.102(3) 0 0.042(3) 0 0 0.029(2) 0 0 0 0.023(3) 0 0 0.006(3) 0 0 0 -0.012(2) 0 0.9869(6) 0.947377 0.947377 0.947377 0.947377 0.947377 O(2) 6.242(8) 0 0 0 -0.023(4) 0.008(4) 0 0 -0.102(3) 0 0.042(3) 0 0 0.029(2) 0 0 0 0.023(3) 0 0 0.006(3) 0 0 0 -0.012(2) 0 0.9869(6) 0.947377 0.947377 0.947377 0.947377 0.947377 C(1) 4.82(2) 0 0 -0.012(2) -0.027(3) -0.088(3) 0 -0.014(2) 0.008(2) 0 0.310(4) 0 -0.012(2) -0.001(3) 0 0 -0.243(4) 0.085(3) 0 -0.008(3) -0.022(3) 0 0 0.096(4) -0.001(3) 0 0.9318(14) 0.967797 0.967797 0.967797 0.967797 0.967797 C(2) 4.82(2) 0 0 -0.012(2) -0.027(3) -0.088(3) 0 -0.014(2) 0.008(2) 0 0.310(4) 0 -0.012(2) -0.001(3) 0 0 -0.243(4) 0.085(3) 0 -0.008(3) -0.022(3) 0 0 0.096(4) -0.001(3) 0 0.9318(14) 0.967797 0.967797 0.967797 0.967797 0.967797 C(3) 4.149(9) 0 0 0.013(3) -0.008(5) -0.004(5) 0 -0.008(3) -0.027(4) 0 0.167(5) 0 -0.018(3) 0.120(4) 0 0 0.005(3) 0.022(6) 0 -0.017(4) -0.026(5) 0 0 0.000(4) -0.001(5) 0 1.0076(5) 0.99656 0.99656 0.99656 0.99656 0.99656 C(4) 3.940(8) 0 0 0.020(3) 0.012(5) 0.165(5) 0 -0.030(3) -0.171(3) 0 0.224(4) 0 0.018(3) 0.190(3) 0 0 0.016(3) -0.053(5) 0 -0.011(4) -0.010(4) 0 0 -0.014(3) 0.014(3) 0 1.0076(5) 0.99656 0.99656 0.99656 0.99656 0.99656 C(5) 3.989(7) 0 0 -0.044(3) 0.002(4) 0.113(4) 0 0.001(3) -0.145(3) 0 0.172(4) 0 0.021(3) 0.150(3) 0 0 -0.003(2) -0.008(4) 0 -0.025(4) -0.030(4) 0 0 0.010(3) 0.014(3) 0 1.0076(5) 0.99656 0.99656 0.99656 0.99656 0.99656 C(6) 4.057(8) 0 0 0.000(4) -0.034(5) 0.094(4) 0 0.011(4) -0.185(3) 0 0.202(4) 0 -0.026(4) 0.168(4) 0 0 0.009(3) -0.033(4) 0 0.026(4) -0.060(4) 0 0 0.003(4) -0.002(3) 0 1.0076(5) 0.99656 0.99656 0.99656 0.99656 0.99656 C(7) 4.078(7) 0 0 -0.011(3) -0.001(4) 0.102(4) 0 0.000(4) -0.170(3) 0 0.236(4) 0 -0.002(3) 0.195(3) 0 0 0.032(2) 0.022(4) 0 -0.011(4) 0.031(4) 0 0 -0.010(3) 0.009(3) 0 1.0076(5) 0.99656 0.99656 0.99656 0.99656 0.99656 C(8) 4.078(7) 0 0 -0.011(3) -0.001(4) 0.102(4) 0 0.000(4) -0.170(3) 0 0.236(4) 0 -0.002(3) 0.195(3) 0 0 0.032(2) 0.022(4) 0 -0.011(4) 0.031(4) 0 0 -0.010(3) 0.009(3) 0 1.0076(5) 0.99656 0.99656 0.99656 0.99656 0.99656 C(9) 4.057(8) 0 0 0.000(4) -0.034(5) 0.094(4) 0 0.011(4) -0.185(3) 0 0.202(4) 0 -0.026(4) 0.168(4) 0 0 0.009(3) -0.033(4) 0 0.026(4) -0.060(4) 0 0 0.003(4) -0.002(3) 0 1.0076(5) 0.99656 0.99656 0.99656 0.99656 0.99656 C(10) 3.989(7) 0 0 -0.044(3) 0.002(4) 0.113(4) 0 0.001(3) -0.145(3) 0 0.172(4) 0 0.021(3) 0.150(3) 0 0 -0.003(2) -0.008(4) 0 -0.025(4) -0.030(4) 0 0 0.010(3) 0.014(3) 0 1.0076(5) 0.99656 0.99656 0.99656 0.99656 0.99656 C(11) 3.940(8) 0 0 0.020(3) 0.012(5) 0.165(5) 0 -0.030(3) -0.171(3) 0 0.224(4) 0 0.018(3) 0.190(3) 0 0 0.016(3) -0.053(5) 0 -0.011(4) -0.010(4) 0 0 -0.014(3) 0.014(3) 0 1.0076(5) 0.99656 0.99656 0.99656 0.99656 0.99656 H(1A) 0.797(5) 0 0 0 0.087(2) 0.013(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(1B) 0.797(5) 0 0 0 0.087(2) 0.013(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(1C) 0.797(5) 0 0 0 0.087(2) 0.013(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(2A) 0.797(5) 0 0 0 0.087(2) 0.013(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(2B) 0.797(5) 0 0 0 0.087(2) 0.013(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(2C) 0.797(5) 0 0 0 0.087(2) 0.013(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(6) 0.865(4) 0 0 0 0.090(2) -0.024(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(7) 0.865(4) 0 0 0 0.090(2) -0.024(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(8) 0.865(4) 0 0 0 0.090(2) -0.024(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 H(9) 0.865(4) 0 0 0 0.090(2) -0.024(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.12 1.18 1.18 1.18 1.18 1.18 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 S(1) S 0.188539(5) 0.686681(3) 0.2594735(16) 0.016 Uani 1 4 O(1) O 0.15423(2) 0.410466(14) 0.370482(5) 0.022 Uani 1 4 O(2) O 0.675323(19) 0.804977(15) 0.321901(6) 0.021 Uani 1 4 C(1) C 0.34854(3) 0.678367(19) 0.175933(8) 0.025 Uani 1 4 C(2) C 0.17267(2) 0.885202(15) 0.271005(8) 0.02 Uani 1 4 C(3) C 0.36668(2) 0.626032(16) 0.327278(8) 0.016 Uani 1 4 C(4) C 0.31123(3) 0.501910(15) 0.374377(7) 0.017 Uani 1 4 C(5) C 0.49344(2) 0.502138(15) 0.432255(7) 0.017 Uani 1 4 C(6) C 0.51722(3) 0.411935(16) 0.493134(8) 0.021 Uani 1 4 C(7) C 0.70477(3) 0.438089(17) 0.539008(8) 0.024 Uani 1 4 C(8) C 0.86191(3) 0.551118(18) 0.523446(8) 0.024 Uani 1 4 C(9) C 0.83574(3) 0.642638(17) 0.461948(8) 0.021 Uani 1 4 C(10) C 0.65006(2) 0.616174(15) 0.417159(7) 0.017 Uani 1 4 C(11) C 0.57448(2) 0.697486(16) 0.349724(7) 0.016 Uani 1 4 H(1A) H 0.360148 0.561055 0.162777 0.03709(4) Uiso 1 4 H(1B) H 0.512101 0.730322 0.185031 0.03709(4) Uiso 1 4 H(1C) H 0.246441 0.736489 0.136086 0.03709(4) Uiso 1 4 H(2A) H 0.079513 0.904718 0.320776 0.03062(3) Uiso 1 4 H(2B) H 0.072353 0.925778 0.22589 0.03062(3) Uiso 1 4 H(2C) H 0.342347 0.93171 0.272522 0.03062(3) Uiso 1 4 H(6) H 0.398188 0.323131 0.506337 0.02578(3) Uiso 1 4 H(7) H 0.728172 0.368623 0.586867 0.02881(3) Uiso 1 4 H(8) H 1.005384 0.563713 0.560239 0.02822(3) Uiso 1 4 H(9) H 0.959573 0.730304 0.451799 0.02467(3) Uiso 1 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S(1) 0.016815(13) 0.014610(13) 0.016914(13) 0.001077(10) -0.002645(10) -0.001416(10) O(1) 0.02407(5) 0.01857(4) 0.02230(5) 0.00293(4) -0.00331(4) -0.00586(5) O(2) 0.01811(4) 0.02075(5) 0.02331(4) 0.00446(4) -0.00044(4) -0.00356(4) C(1) 0.03465(7) 0.02243(6) 0.01710(5) 0.00073(5) 0.00174(5) 0.00221(5) C(2) 0.02048(5) 0.01587(5) 0.02489(6) 0.00002(4) -0.00309(5) 0.00206(4) C(3) 0.01693(5) 0.01611(5) 0.01632(5) 0.00194(5) -0.00188(4) -0.00086(4) C(4) 0.01892(4) 0.01480(4) 0.01598(4) 0.00080(4) -0.00111(4) -0.00106(5) C(5) 0.02076(5) 0.01537(5) 0.01539(5) 0.00067(4) -0.00202(4) 0.00039(4) C(6) 0.02943(6) 0.01780(5) 0.01722(5) 0.00228(5) -0.00378(5) -0.00079(5) C(7) 0.03332(7) 0.02065(6) 0.01806(5) 0.00130(5) -0.00698(6) 0.00250(6) C(8) 0.02683(6) 0.02300(6) 0.02073(6) -0.00092(5) -0.00823(5) 0.00289(5) C(9) 0.01970(5) 0.02154(5) 0.02044(5) -0.00055(5) -0.00468(5) 0.00064(5) C(10) 0.01720(5) 0.01688(5) 0.01639(4) 0.00002(4) -0.00207(4) 0.00090(4) C(11) 0.01531(4) 0.01635(5) 0.01691(4) 0.00094(4) -0.00054(4) -0.00028(4) loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 2 0 0 4720.31 25.0295 4 0 0 945.642 5.91049 6 0 0 2571.57 20.9614 8 0 0 241.774 2.39896 10 0 0 3.55316 0.42671 12 0 0 13.2047 1.00789 1 1 0 71.1866 0.26078 2 1 0 482.098 1.79788 3 1 0 65.9581 0.40353 4 1 0 492.033 1.84064 5 1 0 68.5064 0.45607 6 1 0 425.555 2.05288 7 1 0 29.6046 0.40955 8 1 0 16.6677 0.37716 9 1 0 15.5076 0.43691 10 1 0 103.446 1.25513 11 1 0 7.32629 0.48941 12 1 0 15.2699 0.74306 0 2 0 2.14843 0.04095 1 2 0 49.6136 0.18657 2 2 0 648.870 2.47846 3 2 0 11.9206 0.13963 4 2 0 81.1660 0.47154 5 2 0 861.255 3.91614 6 2 0 0.12631 0.11497 7 2 0 124.424 0.92501 8 2 0 201.306 1.49898 9 2 0 0.24687 0.19739 10 2 0 0.86234 0.24617 11 2 0 33.0320 0.85312 12 2 0 1.25657 0.36081 1 3 0 2132.95 6.67684 2 3 0 2830.70 9.54912 3 3 0 229.536 0.88892 4 3 0 436.972 1.73838 5 3 0 243.539 1.26722 6 3 0 31.1944 0.36695 7 3 0 68.7374 0.64046 8 3 0 3.51421 0.22093 9 3 0 15.5255 0.43678 10 3 0 0.88429 0.24752 11 3 0 11.8652 0.59216 12 3 0 0.92286 0.39116 0 4 0 1661.93 8.53519 1 4 0 10.0405 0.10257 2 4 0 285.441 0.99975 3 4 0 2176.67 8.24751 4 4 0 549.143 2.05977 5 4 0 625.352 2.76444 6 4 0 108.714 0.76632 7 4 0 2.80939 0.18327 8 4 0 5.72048 0.25992 9 4 0 49.8776 0.71283 10 4 0 46.0161 0.80089 11 4 0 31.6224 0.94878 12 4 0 0.14448 0.37771 1 5 0 3757.99 14.1017 2 5 0 417.297 1.50479 3 5 0 482.611 1.66401 4 5 0 200.738 0.96618 5 5 0 256.808 1.34988 6 5 0 69.5498 0.57735 7 5 0 657.511 3.90520 8 5 0 0.48590 0.16985 9 5 0 61.2789 0.80935 10 5 0 1.43593 0.30326 11 5 0 8.34652 0.59160 12 5 0 1.14583 0.41578 0 6 0 515.772 2.44842 1 6 0 412.349 1.49313 2 6 0 247.046 1.04614 3 6 0 1958.59 8.21400 4 6 0 11.0246 0.17762 5 6 0 350.395 1.82912 6 6 0 97.3012 0.78612 7 6 0 28.9205 0.46664 8 6 0 114.245 1.13499 9 6 0 12.8597 0.46023 10 6 0 28.5173 0.77840 11 6 0 1.65518 0.39569 12 6 0 1.01435 0.44706 1 7 0 59.2111 0.37953 2 7 0 246.490 1.13711 3 7 0 72.1939 0.48736 4 7 0 132.749 0.79120 5 7 0 173.471 1.16214 6 7 0 167.399 1.21570 7 7 0 43.1587 0.57851 8 7 0 4.28952 0.26606 9 7 0 0.57821 0.24334 10 7 0 15.7076 0.65334 11 7 0 7.10031 0.62053 12 7 0 8.95533 0.84576 0 8 0 636.630 3.84984 1 8 0 30.0726 0.27907 2 8 0 278.043 1.32802 3 8 0 254.037 1.39404 4 8 0 0.51531 0.10931 5 8 0 9.35576 0.25197 7 8 0 2.56656 0.22067 8 8 0 124.858 1.38510 9 8 0 10.6957 0.54356 10 8 0 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-4 -1 -38 6.51550 0.91322 0 2 38 2.98568 0.61843 1 2 38 20.9899 1.19519 -1 -2 -38 21.4293 1.18280 2 2 38 3.16706 0.64284 -2 -2 -38 2.87420 0.61096 -3 -2 -38 0.35860 0.44914 -4 -2 -38 12.5142 1.19828 4 2 38 13.0430 1.10474 0 3 38 27.7364 1.34081 1 3 38 1.76934 0.55535 -1 -3 -38 1.94546 0.63605 2 3 38 13.1349 1.08320 -2 -3 -38 13.6139 1.17320 3 3 38 2.14205 0.61854 -3 -3 -38 2.89486 0.71211 -4 -3 -38 0.35336 0.65361 4 3 38 0.73682 0.54459 -1 -4 -38 2.65414 0.69768 1 4 38 2.86451 0.60068 -2 -4 -38 2.22861 0.67690 2 4 38 1.80502 0.58934 -3 -4 -38 7.23184 1.11165 3 4 38 8.29407 0.92099 0 5 38 0.13760 0.54229 1 5 38 2.40952 0.70765 -1 -5 -38 2.50382 0.70307 -2 -5 -38 12.7639 1.41690 2 5 38 12.2861 1.23492 3 5 38 0.02516 0.49853 0 6 38 0.60960 0.61651 1 6 38 6.87938 0.95087 -1 -6 -38 6.16636 1.14566 2 6 38 3.42921 0.84890 -2 -6 -38 3.45422 1.13868 0 7 38 2.89838 1.31572 1 0 39 6.05501 0.75368 3 0 39 7.85265 0.88290 0 1 39 2.04496 0.57023 1 1 39 0.93904 0.50939 -1 -1 -39 0.64316 0.52848 2 1 39 10.3017 1.00247 -2 -1 -39 10.6798 0.95020 -3 -1 -39 0.44401 0.55495 3 1 39 0.68832 0.52599 -1 -2 -39 10.6941 0.97548 1 2 39 9.78885 0.98147 2 2 39 5.89365 0.78484 -2 -2 -39 5.53560 0.84224 3 2 39 2.52525 0.63537 -3 -2 -39 2.69387 0.87021 0 3 39 0.85383 0.62962 -1 -3 -39 7.86295 0.98616 1 3 39 8.38013 0.91512 2 3 39 8.23377 0.91990 -2 -3 -39 8.34900 1.02683 -3 -3 -39 0.46977 0.63015 3 3 39 0.51733 0.52549 0 4 39 1.37873 0.64271 1 4 39 2.21241 0.69281 -1 -4 -39 1.66823 0.66129 -2 -4 -39 3.60963 0.92095 2 4 39 3.93307 0.70527 0 5 39 5.61307 0.92417 1 5 39 0.14196 0.58720 -1 -5 -39 0.62262 0.72477 0 0 40 1.02723 0.88021 1 0 40 8.55564 0.91239 2 0 40 0.97855 0.52980 0 1 40 0.20360 0.47719 -1 -1 -40 3.49953 0.77173 1 1 40 2.98305 0.63319 -2 -1 -40 1.76920 0.82405 2 1 40 1.63084 0.58593 0 2 40 0.40243 0.49859 1 2 40 6.97888 0.84003 -1 -2 -40 7.84748 0.98564 2 2 40 3.07561 0.66947 -2 -2 -40 2.48499 1.33044 0 3 40 2.52218 0.71857 -1 -3 -40 2.24738 0.72965 1 3 40 1.79317 0.60090 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 C(1) S(1) C(2) 99.721(8) 1_555 1_555 1_555 yes C(1) S(1) C(3) 106.754(6) 1_555 1_555 1_555 yes C(2) S(1) C(3) 105.054(6) 1_555 1_555 1_555 yes S(1) C(1) H(1A) 105.302(11) 1_555 1_555 1_555 yes S(1) C(1) H(1B) 108.290(10) 1_555 1_555 1_555 yes S(1) C(1) H(1C) 105.585(11) 1_555 1_555 1_555 yes H(1A) C(1) H(1B) 113.420(14) 1_555 1_555 1_555 yes H(1A) C(1) H(1C) 110.600(13) 1_555 1_555 1_555 yes H(1B) C(1) H(1C) 113.009(14) 1_555 1_555 1_555 yes S(1) C(2) H(2A) 106.672(10) 1_555 1_555 1_555 yes S(1) C(2) H(2B) 105.732(10) 1_555 1_555 1_555 yes S(1) C(2) H(2C) 109.723(10) 1_555 1_555 1_555 yes H(2A) C(2) H(2B) 108.644(12) 1_555 1_555 1_555 yes H(2A) C(2) H(2C) 112.508(12) 1_555 1_555 1_555 yes H(2B) C(2) H(2C) 113.147(13) 1_555 1_555 1_555 yes S(1) C(3) C(4) 122.759(11) 1_555 1_555 1_555 yes S(1) C(3) C(11) 125.796(12) 1_555 1_555 1_555 yes C(4) C(3) C(11) 111.177(15) 1_555 1_555 1_555 yes O(1) C(4) C(3) 130.015(13) 1_555 1_555 1_555 yes O(1) C(4) C(5) 124.820(13) 1_555 1_555 1_555 yes C(3) C(4) C(5) 105.158(13) 1_555 1_555 1_555 yes C(4) C(5) C(6) 129.749(14) 1_555 1_555 1_555 yes C(4) C(5) C(10) 109.059(11) 1_555 1_555 1_555 yes C(6) C(5) C(10) 121.184(12) 1_555 1_555 1_555 yes C(5) C(6) C(7) 117.740(16) 1_555 1_555 1_555 yes C(5) C(6) H(6) 122.807(15) 1_555 1_555 1_555 yes C(7) C(6) H(6) 119.452(15) 1_555 1_555 1_555 yes C(6) C(7) C(8) 120.941(13) 1_555 1_555 1_555 yes C(6) C(7) H(7) 119.289(17) 1_555 1_555 1_555 yes C(8) C(7) H(7) 119.768(14) 1_555 1_555 1_555 yes C(7) C(8) C(9) 120.961(13) 1_555 1_555 1_555 yes C(7) C(8) H(8) 117.339(13) 1_555 1_555 1_555 yes C(9) C(8) H(8) 121.692(17) 1_555 1_555 1_555 yes C(8) C(9) C(10) 117.655(15) 1_555 1_555 1_555 yes C(8) C(9) H(9) 119.122(15) 1_555 1_555 1_555 yes C(10) C(9) H(9) 123.222(15) 1_555 1_555 1_555 yes C(5) C(10) C(9) 121.515(12) 1_555 1_555 1_555 yes C(5) C(10) C(11) 108.792(11) 1_555 1_555 1_555 yes C(9) C(10) C(11) 129.671(14) 1_555 1_555 1_555 yes O(2) C(11) C(3) 129.192(13) 1_555 1_555 1_555 yes O(2) C(11) C(10) 125.062(12) 1_555 1_555 1_555 yes C(3) C(11) C(10) 105.739(13) 1_555 1_555 1_555 yes 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 S(1) C(1) 1.79646(15) 1_555 1_555 yes S(1) C(2) 1.78753(14) 1_555 1_555 yes S(1) C(3) 1.71035(16) 1_555 1_555 yes O(1) C(4) 1.23146(19) 1_555 1_555 yes O(2) C(11) 1.23682(19) 1_555 1_555 yes C(1) H(1A) 1.07700(17) 1_555 1_555 yes C(1) H(1B) 1.07700(16) 1_555 1_555 yes C(1) H(1C) 1.07701(14) 1_555 1_555 yes C(2) H(2A) 1.07701(15) 1_555 1_555 yes C(2) H(2B) 1.07700(12) 1_555 1_555 yes C(2) H(2C) 1.07700(14) 1_555 1_555 yes C(3) C(4) 1.4418(2) 1_555 1_555 yes C(3) C(11) 1.4340(2) 1_555 1_555 yes C(4) C(5) 1.5044(2) 1_555 1_555 yes C(5) C(6) 1.3831(2) 1_555 1_555 yes C(5) C(10) 1.3979(2) 1_555 1_555 yes C(6) C(7) 1.4025(2) 1_555 1_555 yes C(6) H(6) 1.08299(17) 1_555 1_555 yes C(7) C(8) 1.3951(3) 1_555 1_555 yes C(7) H(7) 1.08300(16) 1_555 1_555 yes C(8) C(9) 1.4006(2) 1_555 1_555 yes C(8) H(8) 1.08300(16) 1_555 1_555 yes C(9) C(10) 1.38252(19) 1_555 1_555 yes C(9) H(9) 1.08300(17) 1_555 1_555 yes C(10) C(11) 1.50015(19) 1_555 1_555 yes _cod_database_fobs_code 2300723