#------------------------------------------------------------------------------ #$Date: 2025-02-13 04:12:46 +0200 (Thu, 13 Feb 2025) $ #$Revision: 297716 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573893.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_1573893 loop_ _publ_author_name 'Yu, Yongjiang' 'Chen, Wang' 'Hu, Rongrong' 'Tang, Ben Zhong' _publ_section_title ; Base-free Multicomponent Polymerization of Elemental Sulfur, Difluoromethylene Phosphobetaine and Amines Toward Electron-Deficient Aromatic Polythioureas ; _journal_name_full 'Polymer Chemistry' _journal_paper_doi 10.1039/D4PY01387E _journal_year 2024 _chemical_formula_moiety 'C15 H16 N2 O4 S3, C2 H6 O S' _chemical_formula_sum 'C17 H22 N2 O5 S4' _chemical_formula_weight 462.60 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-09-14 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-12-03 deposited with the CCDC. 2025-02-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.9720(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.74660(10) _cell_length_b 11.0403(2) _cell_length_c 22.1225(3) _cell_measurement_reflns_used 3562 _cell_measurement_temperature 301.31(10) _cell_measurement_theta_max 73.2850 _cell_measurement_theta_min 4.4980 _cell_volume 2131.13(5) _computing_cell_refinement 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment air _diffrn_ambient_temperature 301.31(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.968 _diffrn_measured_fraction_theta_max 0.934 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -89.00 -46.00 0.50 0.50 -- 0.00 -19.00 30.00 86 2 \w -44.00 13.00 0.50 0.50 -- 0.00 -37.00 60.00 114 3 \w 8.00 56.00 0.50 0.50 -- 5.00 57.00 -90.00 96 4 \w -107.00 -18.00 0.50 0.50 -- -98.80 57.00 150.00 178 5 \w -100.00 -49.00 0.50 0.50 -- -98.80 72.00-180.00 102 6 \w -38.00 -12.00 0.50 0.50 -- -98.80 72.00-180.00 52 7 \w -175.00 -85.00 0.50 0.50 -- -98.80 -37.00 -60.00 180 8 \w -89.00 -28.00 0.50 0.50 -- -98.80 72.00 -90.00 122 9 \w -100.00 -74.00 0.50 0.50 -- -98.80 72.00 150.00 52 10 \w -43.00 -18.00 0.50 0.50 -- -98.80 72.00 150.00 50 11 \w -109.00 -11.00 0.50 0.50 -- -98.80 72.00-120.00 196 12 \w -180.00-155.00 0.50 0.50 -- -98.80 -19.00-180.00 50 13 \w -176.00 -88.00 0.50 0.50 -- -98.80 -37.00 30.00 176 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC12 (RCD3): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0214432000 _diffrn_orient_matrix_UB_12 -0.1325477000 _diffrn_orient_matrix_UB_13 -0.0206798000 _diffrn_orient_matrix_UB_21 -0.0028085000 _diffrn_orient_matrix_UB_22 0.0408146000 _diffrn_orient_matrix_UB_23 -0.0666626000 _diffrn_orient_matrix_UB_31 0.1751947000 _diffrn_orient_matrix_UB_32 -0.0155827000 _diffrn_orient_matrix_UB_33 0.0012928000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0215 _diffrn_reflns_av_unetI/netI 0.0244 _diffrn_reflns_Laue_measured_fraction_full 0.968 _diffrn_reflns_Laue_measured_fraction_max 0.934 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 5086 _diffrn_reflns_point_group_measured_fraction_full 0.968 _diffrn_reflns_point_group_measured_fraction_max 0.934 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.653 _diffrn_reflns_theta_min 4.006 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 4.371 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.62542 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.442 _exptl_crystal_description needle _exptl_crystal_F_000 968 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.433 _refine_diff_density_min -0.412 _refine_diff_density_rms 0.049 _refine_ls_extinction_coef 0.00075(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 150 _refine_ls_number_reflns 2015 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.0414 _refine_ls_R_factor_gt 0.0398 _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^)+(0.0706P)^2^+1.1817P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1174 _refine_ls_wR_factor_ref 0.1191 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1873 _reflns_number_total 2015 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4py01387e2.cif _cod_data_source_block 2 _cod_database_code 1573893 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_max 0.669 _shelx_estimated_absorpt_t_min 0.622 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances S01-O005 \\sim S003-O007 with sigma of 0.02 S01-C00F \\sim S003-C1 \\sim S003-C00G with sigma of 0.02 3. Others Fixed Sof: S003(0.5) O007(0.5) C00G(0.5) H00H(0.5) H00I(0.5) H00J(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) 4.a Aromatic/amide H refined with riding coordinates: N006(H006), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E) 4.b Idealised Me refined as rotating group: C00F(H00B,H00F,H00G), C00G(H00H,H00I,H00J), C1(H1A,H1B,H1C) ; _shelx_res_file ; TITL 2_a.res in I2/a 2.res created by SHELXL-2018/3 at 13:54:19 on 14-Sep-2024 REM Old TITL 2 in I2/a REM SHELXT solution in I2/a: R1 0.211, Rweak 0.011, Alpha 0.039 REM 0.581 for 103 systematic absences, Orientation as input REM Formula found by SHELXT: C18 N4 O4 Cl3 CELL 1.54184 8.7466 11.0403 22.1225 90 93.972 90 ZERR 4 0.0001 0.0002 0.0003 0 0.001 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H N O S UNIT 68 88 8 20 16 SADI S01 O005 S003 O007 SADI S01 C00F S003 C1 S003 C00G L.S. 21 PLAN 3 SIZE 0.1 0.12 0.1 TEMP 24.3 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.070600 1.181700 EXTI 0.000752 FVAR 0.27469 S01 5 0.528794 0.604615 0.802469 11.00000 0.05054 0.04812 = 0.03906 0.00111 -0.00146 0.00039 S02 5 0.250000 0.741615 0.500000 10.50000 0.12264 0.04010 = 0.05649 0.00000 -0.02528 0.00000 PART -1 S003 5 0.179151 0.157615 0.480762 10.50000 0.07312 0.04770 = 0.05295 -0.00194 -0.00691 0.00366 PART 0 O004 4 0.662855 0.680207 0.805389 11.00000 0.05561 0.06158 = 0.05378 -0.00548 -0.00282 -0.00823 O005 4 0.540065 0.487722 0.831355 11.00000 0.08258 0.05387 = 0.05058 0.01111 -0.00834 -0.00034 N006 3 0.302216 0.520394 0.547130 11.00000 0.09239 0.03704 = 0.04358 0.00157 -0.01193 -0.00463 AFIX 43 H006 2 0.300614 0.444064 0.539355 11.00000 -1.20000 AFIX 0 PART -1 O007 4 0.224708 0.282753 0.498102 10.50000 0.12795 0.03774 = 0.09566 0.00480 -0.00423 -0.00405 PART 0 C008 1 0.465204 0.583492 0.725970 11.00000 0.04740 0.04450 = 0.03819 0.00173 -0.00037 -0.00169 C009 1 0.358589 0.549337 0.606479 11.00000 0.05853 0.04157 = 0.03887 0.00177 -0.00178 -0.00169 C00A 1 0.389566 0.477039 0.708862 11.00000 0.07610 0.04574 = 0.04517 0.00878 -0.00214 -0.01178 AFIX 43 H00A 2 0.373714 0.417461 0.737481 11.00000 -1.20000 AFIX 0 C00B 1 0.250000 0.590877 0.500000 10.50000 0.05875 0.04468 = 0.03737 0.00000 -0.00050 0.00000 C00C 1 0.488604 0.671985 0.683460 11.00000 0.06481 0.04554 = 0.04819 0.00420 -0.00619 -0.01373 AFIX 43 H00C 2 0.540399 0.742737 0.695034 11.00000 -1.20000 AFIX 0 C00D 1 0.338495 0.460445 0.649540 11.00000 0.08366 0.04202 = 0.04899 0.00485 -0.00749 -0.01579 AFIX 43 H00D 2 0.289586 0.388486 0.637930 11.00000 -1.20000 AFIX 0 C00E 1 0.435024 0.655547 0.623556 11.00000 0.07200 0.04566 = 0.04480 0.01092 -0.00378 -0.01439 AFIX 43 H00E 2 0.450182 0.715320 0.594960 11.00000 -1.20000 AFIX 0 C00F 1 0.379443 0.685124 0.833150 11.00000 0.06565 0.07754 = 0.05642 -0.00783 0.00864 0.00642 AFIX 137 H00B 2 0.405771 0.701119 0.875242 11.00000 -1.50000 H00F 2 0.287107 0.637939 0.829133 11.00000 -1.50000 H00G 2 0.363756 0.760355 0.811857 11.00000 -1.50000 AFIX 0 PART -1 C00G 1 0.330585 0.079480 0.449642 10.50000 0.09218 0.05828 = 0.09859 -0.00350 0.02735 0.00709 AFIX 137 H00H 2 0.345586 0.111000 0.410044 10.50000 -1.50000 H00I 2 0.306022 -0.005148 0.446620 10.50000 -1.50000 H00J 2 0.422732 0.089979 0.475289 10.50000 -1.50000 AFIX 0 C1 1 0.186870 0.083913 0.552256 10.50000 0.15667 0.08117 = 0.04438 0.00759 0.00760 0.00769 AFIX 137 H1A 2 0.290848 0.082471 0.569269 10.50000 -1.50000 H1B 2 0.149817 0.002445 0.547176 10.50000 -1.50000 H1C 2 0.124118 0.126979 0.578973 10.50000 -1.50000 AFIX 0 HKLF 4 REM 2_a.res in I2/a REM wR2 = 0.1191, GooF = S = 1.096, Restrained GooF = 1.096 for all data REM R1 = 0.0398 for 1873 Fo > 4sig(Fo) and 0.0414 for all 2015 data REM 150 parameters refined using 4 restraints END WGHT 0.0706 1.1816 REM Highest difference peak 0.433, deepest hole -0.412, 1-sigma level 0.049 Q1 1 0.3268 0.7048 0.4822 11.00000 0.05 0.43 Q2 1 0.5017 0.5971 0.7591 11.00000 0.05 0.42 Q3 1 0.2795 0.7403 0.5436 11.00000 0.05 0.22 ; _shelx_res_checksum 77866 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.507 _oxdiff_exptl_absorpt_empirical_full_min 0.726 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 S01 S 0.52879(5) 0.60461(4) 0.80247(2) 0.0461(2) Uani 1 1 d D . . . . S02 S 0.250000 0.74162(7) 0.500000 0.0745(3) Uani 1 2 d S T P . . S003 S 0.17915(14) 0.15761(10) 0.48076(5) 0.0584(3) Uani 0.5 1 d D . P A -1 O004 O 0.66285(17) 0.68021(15) 0.80539(7) 0.0573(4) Uani 1 1 d . . . . . O005 O 0.5401(2) 0.48772(15) 0.83135(7) 0.0629(4) Uani 1 1 d D . . . . N006 N 0.3022(2) 0.52039(16) 0.54713(8) 0.0584(5) Uani 1 1 d . . . . . H006 H 0.300614 0.444064 0.539355 0.070 Uiso 1 1 calc R U . . . O007 O 0.225(3) 0.2828(3) 0.4981(17) 0.088(5) Uani 0.5 1 d D . P A -1 C008 C 0.4652(2) 0.58349(18) 0.72597(8) 0.0435(4) Uani 1 1 d . . . . . C009 C 0.3586(2) 0.54934(18) 0.60648(8) 0.0466(4) Uani 1 1 d . . . . . C00A C 0.3896(3) 0.47704(19) 0.70886(10) 0.0560(5) Uani 1 1 d . . . . . H00A H 0.373714 0.417461 0.737481 0.067 Uiso 1 1 calc R U . . . C00B C 0.250000 0.5909(3) 0.500000 0.0471(6) Uani 1 2 d S T P . . C00C C 0.4886(3) 0.67198(19) 0.68346(9) 0.0533(5) Uani 1 1 d . . . . . H00C H 0.540399 0.742737 0.695034 0.064 Uiso 1 1 calc R U . . . C00D C 0.3385(3) 0.4604(2) 0.64954(10) 0.0588(6) Uani 1 1 d . . . . . H00D H 0.289586 0.388486 0.637930 0.071 Uiso 1 1 calc R U . . . C00E C 0.4350(3) 0.65555(19) 0.62356(9) 0.0545(5) Uani 1 1 d . . . . . H00E H 0.450182 0.715320 0.594960 0.065 Uiso 1 1 calc R U . . . C00F C 0.3794(3) 0.6851(3) 0.83315(11) 0.0663(6) Uani 1 1 d D . . . . H00B H 0.405771 0.701119 0.875242 0.099 Uiso 1 1 calc R U . . . H00F H 0.287107 0.637939 0.829133 0.099 Uiso 1 1 calc R U . . . H00G H 0.363756 0.760355 0.811857 0.099 Uiso 1 1 calc R U . . . C00G C 0.331(2) 0.0795(17) 0.4496(8) 0.082(5) Uani 0.5 1 d D . P A -1 H00H H 0.345586 0.111000 0.410044 0.123 Uiso 0.5 1 calc R U P A -1 H00I H 0.306022 -0.005148 0.446620 0.123 Uiso 0.5 1 calc R U P A -1 H00J H 0.422732 0.089979 0.475289 0.123 Uiso 0.5 1 calc R U P A -1 C1 C 0.187(2) 0.0839(19) 0.5523(6) 0.094(6) Uani 0.5 1 d D . P A -1 H1A H 0.290848 0.082471 0.569269 0.141 Uiso 0.5 1 calc R U P A -1 H1B H 0.149817 0.002445 0.547176 0.141 Uiso 0.5 1 calc R U P A -1 H1C H 0.124118 0.126979 0.578973 0.141 Uiso 0.5 1 calc R U P A -1 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 S01 0.0505(3) 0.0481(3) 0.0391(3) 0.00111(17) -0.00146(19) 0.00039(18) S02 0.1226(8) 0.0401(4) 0.0565(5) 0.000 -0.0253(5) 0.000 S003 0.0731(7) 0.0477(6) 0.0529(6) -0.0019(4) -0.0069(5) 0.0037(5) O004 0.0556(8) 0.0616(9) 0.0538(8) -0.0055(7) -0.0028(6) -0.0082(6) O005 0.0826(11) 0.0539(9) 0.0506(8) 0.0111(7) -0.0083(7) -0.0003(7) N006 0.0924(14) 0.0370(8) 0.0436(9) 0.0016(7) -0.0119(9) -0.0046(8) O007 0.128(15) 0.0377(13) 0.096(4) 0.005(3) -0.004(10) -0.004(3) C008 0.0474(10) 0.0445(9) 0.0382(9) 0.0017(7) -0.0004(7) -0.0017(7) C009 0.0585(11) 0.0416(9) 0.0389(9) 0.0018(7) -0.0018(7) -0.0017(8) C00A 0.0761(14) 0.0457(10) 0.0452(10) 0.0088(8) -0.0021(9) -0.0118(9) C00B 0.0587(16) 0.0447(14) 0.0374(13) 0.000 -0.0005(11) 0.000 C00C 0.0648(12) 0.0455(11) 0.0482(11) 0.0042(8) -0.0062(9) -0.0137(9) C00D 0.0837(15) 0.0420(10) 0.0490(11) 0.0049(9) -0.0075(10) -0.0158(10) C00E 0.0720(13) 0.0457(11) 0.0448(10) 0.0109(8) -0.0038(9) -0.0144(9) C00F 0.0656(14) 0.0775(16) 0.0564(13) -0.0078(11) 0.0086(10) 0.0064(12) C00G 0.092(7) 0.058(7) 0.099(11) -0.003(6) 0.027(6) 0.007(5) C1 0.157(14) 0.081(11) 0.044(6) 0.008(5) 0.008(6) 0.008(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 O004 S01 O005 118.02(10) . . ? O004 S01 C008 108.83(9) . . ? O004 S01 C00F 108.38(12) . . ? O005 S01 C008 108.38(10) . . ? O005 S01 C00F 108.19(13) . . ? C00F S01 C008 104.18(11) . . ? O007 S003 C00G 111.2(14) . . ? O007 S003 C1 101.8(16) . . ? C00G S003 C1 98.1(7) . . ? C009 N006 H006 114.1 . . ? C00B N006 H006 114.1 . . ? C00B N006 C009 131.72(19) . . ? C00A C008 S01 119.16(15) . . ? C00C C008 S01 120.61(15) . . ? C00C C008 C00A 120.23(18) . . ? C00D C009 N006 115.29(18) . . ? C00D C009 C00E 119.46(19) . . ? C00E C009 N006 125.20(18) . . ? C008 C00A H00A 120.3 . . ? C00D C00A C008 119.49(19) . . ? C00D C00A H00A 120.3 . . ? N006 C00B S02 125.06(13) . . ? N006 C00B S02 125.06(13) 2_556 . ? N006 C00B N006 109.9(3) 2_556 . ? C008 C00C H00C 119.9 . . ? C008 C00C C00E 120.13(18) . . ? C00E C00C H00C 119.9 . . ? C009 C00D H00D 119.5 . . ? C00A C00D C009 121.01(19) . . ? C00A C00D H00D 119.5 . . ? C009 C00E H00E 120.2 . . ? C00C C00E C009 119.66(18) . . ? C00C C00E H00E 120.2 . . ? S01 C00F H00B 109.5 . . ? S01 C00F H00F 109.5 . . ? S01 C00F H00G 109.5 . . ? H00B C00F H00F 109.5 . . ? H00B C00F H00G 109.5 . . ? H00F C00F H00G 109.5 . . ? S003 C00G H00H 109.5 . . ? S003 C00G H00I 109.5 . . ? S003 C00G H00J 109.5 . . ? H00H C00G H00I 109.5 . . ? H00H C00G H00J 109.5 . . ? H00I C00G H00J 109.5 . . ? S003 C1 H1A 109.5 . . ? S003 C1 H1B 109.5 . . ? S003 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 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 S01 O004 1.4370(16) . ? S01 O005 1.4404(16) . ? S01 C008 1.7600(19) . ? S01 C00F 1.755(2) . ? S02 C00B 1.664(3) . ? S003 O007 1.481(10) . ? S003 C00G 1.760(12) . ? S003 C1 1.776(10) . ? N006 H006 0.8600 . ? N006 C009 1.407(2) . ? N006 C00B 1.355(2) . ? C008 C00A 1.388(3) . ? C008 C00C 1.381(3) . ? C009 C00D 1.387(3) . ? C009 C00E 1.389(3) . ? C00A H00A 0.9300 . ? C00A C00D 1.369(3) . ? C00C H00C 0.9300 . ? C00C C00E 1.387(3) . ? C00D H00D 0.9300 . ? C00E H00E 0.9300 . ? C00F H00B 0.9600 . ? C00F H00F 0.9600 . ? C00F H00G 0.9600 . ? C00G H00H 0.9600 . ? C00G H00I 0.9600 . ? C00G H00J 0.9600 . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 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 S01 C008 C00A C00D 179.39(19) . . . . ? S01 C008 C00C C00E -178.56(17) . . . . ? O004 S01 C008 C00A 150.38(18) . . . . ? O004 S01 C008 C00C -30.3(2) . . . . ? O005 S01 C008 C00A 20.9(2) . . . . ? O005 S01 C008 C00C -159.80(18) . . . . ? N006 C009 C00D C00A 179.4(2) . . . . ? N006 C009 C00E C00C -178.3(2) . . . . ? C008 C00A C00D C009 -1.2(4) . . . . ? C008 C00C C00E C009 -0.4(4) . . . . ? C009 N006 C00B S02 4.2(3) . . . . ? C009 N006 C00B N006 -175.8(3) . . . 2_556 ? C00A C008 C00C C00E 0.8(4) . . . . ? C00B N006 C009 C00D 152.5(2) . . . . ? C00B N006 C009 C00E -29.9(4) . . . . ? C00C C008 C00A C00D 0.1(4) . . . . ? C00D C009 C00E C00C -0.8(4) . . . . ? C00E C009 C00D C00A 1.6(4) . . . . ? C00F S01 C008 C00A -94.2(2) . . . . ? C00F S01 C008 C00C 85.2(2) . . . . ?