#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:25:24 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306456 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064380.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_7064380 loop_ _publ_author_name 'Kumar, Devendra' 'Ali, Ahmad' 'Sood, Mehak' 'Bharatam, Prasad V.' 'Khan, Abu Taleb' _publ_section_title ; Reactivity study of 4-hydroxydithiocoumarin/4-hydroxythiocoumarin with vinyl ether/cyclic vinyl ether: synthesis of fused novel thiophene derivatives using CuO nanoparticles ; _journal_issue 17 _journal_name_full 'New Journal of Chemistry' _journal_page_first 7438 _journal_page_last 7447 _journal_paper_doi 10.1039/D6NJ00650G _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C15 H11 Cl O3 S2' _chemical_formula_sum 'C15 H11 Cl O3 S2' _chemical_formula_weight 338.81 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2025-12-05 _audit_creation_method ; Olex2 1.5-beta (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2025-12-06 deposited with the CCDC. 2026-04-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.564(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.1285(14) _cell_length_b 4.0509(3) _cell_length_c 22.3190(18) _cell_measurement_reflns_used 9933 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25.04 _cell_measurement_theta_min 2.48 _cell_volume 1484.4(2) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 298.00 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0592 _diffrn_reflns_av_unetI/netI 0.0258 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 29013 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 24.995 _diffrn_reflns_theta_max 24.995 _diffrn_reflns_theta_min 1.904 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.544 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6031 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1653 before and 0.0861 after correction. The Ratio of minimum to maximum transmission is 0.8093. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'light yellow' _exptl_crystal_density_diffrn 1.516 _exptl_crystal_description block _exptl_crystal_F_000 696 _exptl_crystal_size_max 0.8978 _exptl_crystal_size_mid 0.4633 _exptl_crystal_size_min 0.2132 _refine_diff_density_max 0.330 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.048 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 191 _refine_ls_number_reflns 2598 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.122 _refine_ls_R_factor_all 0.0470 _refine_ls_R_factor_gt 0.0409 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+1.7469P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0892 _refine_ls_wR_factor_ref 0.0935 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2334 _reflns_number_total 2598 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00650g2.cif _cod_data_source_block atk_dk_ac_0m_a _cod_depositor_comments 'Adding full bibliography for 7064380--7064381.cif.' _cod_database_code 7064380 _shelx_shelxl_version_number 2019/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C00E(H00A,H00C), C00G(H00D,H00E) 2.b Aromatic/amide H refined with riding coordinates: C00B(H00B), C00F(H00F), C00H(H00H), C00J(H00J) 2.c Idealised Me refined as rotating group: C00L(H00G,H00I,H00K) ; _shelx_res_file ; TITL ATK_DK_AC_0m_a.res in P2(1)/c atk_dk_ac_0m_a.res created by SHELXL-2019/1 at 23:12:37 on 05-Dec-2025 REM Old TITL ATK_DK_AC_0m in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.151, Rweak 0.005, Alpha 0.039 REM 0.952 for 408 systematic absences, Orientation as input REM Formula found by SHELXT: C15 Cl O3 S2 CELL 0.71073 17.1285 4.0509 22.319 90 106.564 90 ZERR 4 0.0014 0.0003 0.0018 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl O S UNIT 60 44 4 12 8 L.S. 10 PLAN 1 TEMP 24.85 CONF BOND MORE -1 BOND $H fmap 2 acta OMIT -3 50 OMIT -8 0 6 OMIT 1 1 2 OMIT 6 0 4 REM REM REM WGHT 0.025100 1.746900 FVAR 0.65680 S2 5 0.431432 0.329657 0.696472 11.00000 0.02844 0.04457 = 0.02734 0.00703 0.00927 -0.00034 S002 5 0.596813 0.345741 0.676603 11.00000 0.02772 0.03877 = 0.02896 0.00336 0.00920 0.00405 CL03 3 0.085344 0.784089 0.541162 11.00000 0.02740 0.12390 = 0.08707 0.02643 0.00741 0.01477 O004 4 0.379041 0.909812 0.519698 11.00000 0.03644 0.06509 = 0.03506 0.02077 0.00801 0.00506 O005 4 0.832379 0.736592 0.640739 11.00000 0.02926 0.07281 = 0.05226 -0.00751 0.01698 -0.00671 C006 1 0.474579 0.613223 0.596884 11.00000 0.02910 0.03028 = 0.02223 -0.00271 0.00802 -0.00202 C007 1 0.494757 0.442077 0.652362 11.00000 0.02766 0.02898 = 0.02527 -0.00411 0.00758 -0.00062 O008 4 0.885803 0.990960 0.731103 11.00000 0.05390 0.11545 = 0.07320 -0.03166 0.00818 -0.01629 C009 1 0.326071 0.643468 0.593227 11.00000 0.02781 0.03381 = 0.02883 -0.00384 0.00651 -0.00148 C00A 1 0.392765 0.735624 0.566302 11.00000 0.03127 0.03505 = 0.02361 -0.00284 0.00636 -0.00186 C00B 1 0.543392 0.664261 0.574324 11.00000 0.03316 0.03654 = 0.02486 0.00001 0.01036 -0.00181 AFIX 43 H00B 2 0.540437 0.776556 0.537399 11.00000 -1.20000 AFIX 0 C00C 1 0.612890 0.536367 0.610932 11.00000 0.03047 0.03419 = 0.02731 -0.00397 0.01177 -0.00063 C00D 1 0.337658 0.473948 0.649835 11.00000 0.02788 0.03598 = 0.03068 -0.00409 0.00884 -0.00328 C00E 1 0.696415 0.548036 0.601989 11.00000 0.03153 0.04114 = 0.03445 0.00141 0.01430 0.00253 AFIX 23 H00A 2 0.695079 0.686343 0.566233 11.00000 -1.20000 H00C 2 0.712063 0.327357 0.593081 11.00000 -1.20000 AFIX 0 C00F 1 0.247017 0.737376 0.560420 11.00000 0.03113 0.05104 = 0.03457 0.00285 0.00604 0.00222 AFIX 43 H00F 2 0.237843 0.848469 0.522578 11.00000 -1.20000 AFIX 0 C00G 1 0.759309 0.680903 0.658686 11.00000 0.02978 0.04711 = 0.04195 -0.00021 0.01564 0.00282 AFIX 23 H00D 2 0.740501 0.885686 0.672347 11.00000 -1.20000 H00E 2 0.769392 0.523108 0.692729 11.00000 -1.20000 AFIX 0 C00H 1 0.271351 0.410106 0.672699 11.00000 0.03405 0.05770 = 0.03940 0.00526 0.01352 -0.00244 AFIX 43 H00H 2 0.279569 0.300758 0.710633 11.00000 -1.20000 AFIX 0 C00I 1 0.183005 0.667479 0.583428 11.00000 0.02735 0.06213 = 0.05217 0.00298 0.00557 0.00469 C00J 1 0.194402 0.506285 0.640035 11.00000 0.03053 0.07150 = 0.05690 0.00453 0.01927 -0.00364 AFIX 43 H00J 2 0.150460 0.464139 0.655579 11.00000 -1.20000 AFIX 0 C00K 1 0.892031 0.901476 0.681992 11.00000 0.03283 0.06226 = 0.06576 0.00269 0.00529 0.00048 C00L 1 0.963827 0.952217 0.657861 11.00000 0.03680 0.10124 = 0.11211 0.00083 0.02316 -0.01314 AFIX 137 H00G 2 0.947272 1.070623 0.619026 11.00000 -1.50000 H00I 2 0.985847 0.741841 0.651287 11.00000 -1.50000 H00K 2 1.004597 1.076863 0.687730 11.00000 -1.50000 AFIX 0 HKLF 4 REM ATK_DK_AC_0m_a.res in P2(1)/c REM wR2 = 0.0935, GooF = S = 1.122, Restrained GooF = 1.122 for all data REM R1 = 0.0409 for 2334 Fo > 4sig(Fo) and 0.0470 for all 2598 data REM 191 parameters refined using 0 restraints END WGHT 0.0251 1.7470 REM Highest difference peak 0.330, deepest hole -0.214, 1-sigma level 0.048 Q1 1 0.9519 0.8180 0.6136 11.00000 0.05 0.33 ; _shelx_res_checksum 78091 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S2 S 0.43143(4) 0.32966(17) 0.69647(3) 0.03317(18) Uani 1 1 d . . . . . S002 S 0.59681(3) 0.34574(16) 0.67660(3) 0.03159(18) Uani 1 1 d . . . . . Cl03 Cl 0.08534(4) 0.7841(3) 0.54116(5) 0.0813(3) Uani 1 1 d . . . . . O004 O 0.37904(10) 0.9098(5) 0.51970(8) 0.0460(5) Uani 1 1 d . . . . . O005 O 0.83238(10) 0.7366(6) 0.64074(9) 0.0503(5) Uani 1 1 d . . . . . C006 C 0.47458(13) 0.6132(6) 0.59688(10) 0.0271(5) Uani 1 1 d . . . . . C007 C 0.49476(13) 0.4421(6) 0.65236(10) 0.0273(5) Uani 1 1 d . . . . . O008 O 0.88580(14) 0.9910(8) 0.73110(12) 0.0829(8) Uani 1 1 d . . . . . C009 C 0.32607(14) 0.6435(6) 0.59323(11) 0.0305(5) Uani 1 1 d . . . . . C00A C 0.39276(14) 0.7356(6) 0.56630(10) 0.0303(5) Uani 1 1 d . . . . . C00B C 0.54339(14) 0.6643(6) 0.57432(11) 0.0311(5) Uani 1 1 d . . . . . H00B H 0.540437 0.776556 0.537399 0.037 Uiso 1 1 calc R U . . . C00C C 0.61289(14) 0.5364(6) 0.61093(11) 0.0299(5) Uani 1 1 d . . . . . C00D C 0.33766(14) 0.4739(6) 0.64983(11) 0.0314(6) Uani 1 1 d . . . . . C00E C 0.69641(14) 0.5480(7) 0.60199(11) 0.0347(6) Uani 1 1 d . . . . . H00A H 0.695079 0.686343 0.566233 0.042 Uiso 1 1 calc R U . . . H00C H 0.712063 0.327357 0.593081 0.042 Uiso 1 1 calc R U . . . C00F C 0.24702(15) 0.7374(7) 0.56042(12) 0.0396(6) Uani 1 1 d . . . . . H00F H 0.237843 0.848469 0.522578 0.048 Uiso 1 1 calc R U . . . C00G C 0.75931(14) 0.6809(7) 0.65869(12) 0.0385(6) Uani 1 1 d . . . . . H00D H 0.740501 0.885686 0.672347 0.046 Uiso 1 1 calc R U . . . H00E H 0.769392 0.523108 0.692729 0.046 Uiso 1 1 calc R U . . . C00H C 0.27135(15) 0.4101(8) 0.67270(13) 0.0431(7) Uani 1 1 d . . . . . H00H H 0.279569 0.300758 0.710633 0.052 Uiso 1 1 calc R U . . . C00I C 0.18300(15) 0.6675(8) 0.58343(14) 0.0484(7) Uani 1 1 d . . . . . C00J C 0.19440(16) 0.5063(9) 0.64003(14) 0.0516(8) Uani 1 1 d . . . . . H00J H 0.150460 0.464139 0.655579 0.062 Uiso 1 1 calc R U . . . C00K C 0.89203(17) 0.9015(9) 0.68199(16) 0.0554(8) Uani 1 1 d . . . . . C00L C 0.96383(19) 0.9522(12) 0.6579(2) 0.0830(12) Uani 1 1 d . . . . . H00G H 0.947272 1.070623 0.619026 0.124 Uiso 1 1 calc R U . . . H00I H 0.985847 0.741841 0.651287 0.124 Uiso 1 1 calc R U . . . H00K H 1.004597 1.076863 0.687730 0.124 Uiso 1 1 calc R U . . . 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 S2 0.0284(3) 0.0446(4) 0.0273(3) 0.0070(3) 0.0093(2) -0.0003(3) S002 0.0277(3) 0.0388(4) 0.0290(3) 0.0034(3) 0.0092(2) 0.0041(3) Cl03 0.0274(4) 0.1239(9) 0.0871(6) 0.0264(6) 0.0074(4) 0.0148(5) O004 0.0364(10) 0.0651(14) 0.0351(10) 0.0208(10) 0.0080(8) 0.0051(9) O005 0.0293(9) 0.0728(15) 0.0523(12) -0.0075(11) 0.0170(9) -0.0067(10) C006 0.0291(12) 0.0303(13) 0.0222(11) -0.0027(10) 0.0080(9) -0.0020(10) C007 0.0277(12) 0.0290(13) 0.0253(12) -0.0041(10) 0.0076(9) -0.0006(10) O008 0.0539(14) 0.115(2) 0.0732(17) -0.0317(17) 0.0082(12) -0.0163(15) C009 0.0278(12) 0.0338(14) 0.0288(12) -0.0038(11) 0.0065(10) -0.0015(11) C00A 0.0313(12) 0.0351(14) 0.0236(12) -0.0028(11) 0.0064(10) -0.0019(11) C00B 0.0332(13) 0.0365(14) 0.0249(12) 0.0000(11) 0.0104(10) -0.0018(11) C00C 0.0305(12) 0.0342(14) 0.0273(12) -0.0040(11) 0.0118(10) -0.0006(11) C00D 0.0279(12) 0.0360(14) 0.0307(12) -0.0041(11) 0.0088(10) -0.0033(11) C00E 0.0315(13) 0.0411(15) 0.0345(13) 0.0014(12) 0.0143(10) 0.0025(12) C00F 0.0311(13) 0.0510(17) 0.0346(14) 0.0028(13) 0.0060(11) 0.0022(12) C00G 0.0298(13) 0.0471(17) 0.0419(14) -0.0002(13) 0.0156(11) 0.0028(12) C00H 0.0341(14) 0.0577(19) 0.0394(14) 0.0053(14) 0.0135(11) -0.0024(13) C00I 0.0274(13) 0.062(2) 0.0522(17) 0.0030(15) 0.0056(12) 0.0047(14) C00J 0.0305(14) 0.071(2) 0.0569(18) 0.0045(17) 0.0193(13) -0.0036(15) C00K 0.0328(15) 0.062(2) 0.066(2) 0.0027(18) 0.0053(14) 0.0005(15) C00L 0.0368(17) 0.101(3) 0.112(3) 0.001(3) 0.0232(19) -0.013(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C007 S2 C00D 101.13(11) . . ? C007 S002 C00C 91.43(11) . . ? C00K O005 C00G 116.1(2) . . ? C007 C006 C00A 123.6(2) . . ? C007 C006 C00B 111.8(2) . . ? C00B C006 C00A 124.5(2) . . ? S002 C007 S2 120.63(14) . . ? C006 C007 S2 127.67(18) . . ? C006 C007 S002 111.69(17) . . ? C00D C009 C00A 124.2(2) . . ? C00F C009 C00A 117.6(2) . . ? C00F C009 C00D 118.2(2) . . ? O004 C00A C006 121.3(2) . . ? O004 C00A C009 120.4(2) . . ? C006 C00A C009 118.2(2) . . ? C006 C00B H00B 122.9 . . ? C00C C00B C006 114.2(2) . . ? C00C C00B H00B 122.9 . . ? C00B C00C S002 110.93(18) . . ? C00B C00C C00E 128.4(2) . . ? C00E C00C S002 120.66(18) . . ? C009 C00D S2 124.82(18) . . ? C00H C00D S2 115.21(19) . . ? C00H C00D C009 120.0(2) . . ? C00C C00E H00A 109.1 . . ? C00C C00E H00C 109.1 . . ? C00C C00E C00G 112.3(2) . . ? H00A C00E H00C 107.9 . . ? C00G C00E H00A 109.1 . . ? C00G C00E H00C 109.1 . . ? C009 C00F H00F 119.7 . . ? C00I C00F C009 120.6(3) . . ? C00I C00F H00F 119.7 . . ? O005 C00G C00E 107.0(2) . . ? O005 C00G H00D 110.3 . . ? O005 C00G H00E 110.3 . . ? C00E C00G H00D 110.3 . . ? C00E C00G H00E 110.3 . . ? H00D C00G H00E 108.6 . . ? C00D C00H H00H 119.6 . . ? C00J C00H C00D 120.9(3) . . ? C00J C00H H00H 119.6 . . ? C00F C00I Cl03 119.5(2) . . ? C00F C00I C00J 121.4(2) . . ? C00J C00I Cl03 119.2(2) . . ? C00H C00J C00I 118.9(3) . . ? C00H C00J H00J 120.5 . . ? C00I C00J H00J 120.5 . . ? O005 C00K C00L 111.5(3) . . ? O008 C00K O005 122.3(3) . . ? O008 C00K C00L 126.3(3) . . ? C00K C00L H00G 109.5 . . ? C00K C00L H00I 109.5 . . ? C00K C00L H00K 109.5 . . ? H00G C00L H00I 109.5 . . ? H00G C00L H00K 109.5 . . ? H00I C00L H00K 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S2 C007 1.721(2) . ? S2 C00D 1.747(2) . ? S002 C007 1.721(2) . ? S002 C00C 1.747(2) . ? Cl03 C00I 1.735(3) . ? O004 C00A 1.223(3) . ? O005 C00G 1.437(3) . ? O005 C00K 1.342(4) . ? C006 C007 1.375(3) . ? C006 C00A 1.460(3) . ? C006 C00B 1.423(3) . ? O008 C00K 1.188(4) . ? C009 C00A 1.482(3) . ? C009 C00D 1.402(3) . ? C009 C00F 1.396(3) . ? C00B H00B 0.9300 . ? C00B C00C 1.341(3) . ? C00C C00E 1.501(3) . ? C00D C00H 1.396(3) . ? C00E H00A 0.9700 . ? C00E H00C 0.9700 . ? C00E C00G 1.508(4) . ? C00F H00F 0.9300 . ? C00F C00I 1.366(4) . ? C00G H00D 0.9700 . ? C00G H00E 0.9700 . ? C00H H00H 0.9300 . ? C00H C00J 1.368(4) . ? C00I C00J 1.386(4) . ? C00J H00J 0.9300 . ? C00K C00L 1.491(4) . ? C00L H00G 0.9600 . ? C00L H00I 0.9600 . ? C00L H00K 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S2 C00D C00H C00J -179.0(2) . . . . ? S002 C00C C00E C00G -51.6(3) . . . . ? Cl03 C00I C00J C00H 179.0(3) . . . . ? C006 C00B C00C S002 -0.5(3) . . . . ? C006 C00B C00C C00E -179.1(2) . . . . ? C007 S2 C00D C009 -1.9(3) . . . . ? C007 S2 C00D C00H 178.2(2) . . . . ? C007 S002 C00C C00B 0.4(2) . . . . ? C007 S002 C00C C00E 179.2(2) . . . . ? C007 C006 C00A O004 173.9(2) . . . . ? C007 C006 C00A C009 -6.0(4) . . . . ? C007 C006 C00B C00C 0.2(3) . . . . ? C009 C00D C00H C00J 1.1(4) . . . . ? C009 C00F C00I Cl03 -179.4(2) . . . . ? C009 C00F C00I C00J 0.9(5) . . . . ? C00A C006 C007 S2 1.2(4) . . . . ? C00A C006 C007 S002 -178.07(19) . . . . ? C00A C006 C00B C00C 178.4(2) . . . . ? C00A C009 C00D S2 -2.5(4) . . . . ? C00A C009 C00D C00H 177.3(2) . . . . ? C00A C009 C00F C00I -178.4(3) . . . . ? C00B C006 C007 S2 179.33(18) . . . . ? C00B C006 C007 S002 0.1(3) . . . . ? C00B C006 C00A O004 -4.0(4) . . . . ? C00B C006 C00A C009 176.0(2) . . . . ? C00B C00C C00E C00G 126.9(3) . . . . ? C00C S002 C007 S2 -179.59(16) . . . . ? C00C S002 C007 C006 -0.31(19) . . . . ? C00C C00E C00G O005 -169.7(2) . . . . ? C00D S2 C007 S002 -178.22(15) . . . . ? C00D S2 C007 C006 2.6(3) . . . . ? C00D C009 C00A O004 -173.2(2) . . . . ? C00D C009 C00A C006 6.8(4) . . . . ? C00D C009 C00F C00I 0.5(4) . . . . ? C00D C00H C00J C00I 0.3(5) . . . . ? C00F C009 C00A O004 5.6(4) . . . . ? C00F C009 C00A C006 -174.4(2) . . . . ? C00F C009 C00D S2 178.6(2) . . . . ? C00F C009 C00D C00H -1.5(4) . . . . ? C00F C00I C00J C00H -1.3(5) . . . . ? C00G O005 C00K O008 1.5(5) . . . . ? C00G O005 C00K C00L -178.6(3) . . . . ? C00K O005 C00G C00E 170.3(3) . . . . ?