#------------------------------------------------------------------------------
#$Date: 2021-11-04 01:17:09 +0200 (Thu, 04 Nov 2021) $
#$Revision: 270274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565107.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_1565107
loop_
_publ_author_name
'Mukherjee, Kallol'
'Grimblat, Nicolas'
'Sau, Somratan'
'Ghosh, Koushik'
'Shankar, Majji'
'Gandon, Vincent'
'Sahoo, Akhila K.'
_publ_section_title
;
 Kinetic resolution of sulfur-stereogenic sulfoximines by Pd(ii)--MPAA
 catalyzed C--H arylation and olefination
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04299H
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C25 H32 N2 O5 S'
_chemical_formula_sum            'C25 H32 N2 O5 S'
_chemical_formula_weight         472.61
_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'
_symmetry_Int_Tables_number      19
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc28st1y
_audit_creation_date             2021-09-11
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2021-09-11 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2225(2)
_cell_length_b                   15.1104(3)
_cell_length_c                   18.1484(4)
_cell_measurement_reflns_used    14452
_cell_measurement_temperature    111(15)
_cell_measurement_theta_max      26.7550
_cell_measurement_theta_min      2.2360
_cell_volume                     2529.08(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9850
_diffrn_measured_fraction_theta_max 0.9850
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00   4.00   0.50   25.00    --  -14.97 -94.00  60.00   78
  2  ω    -53.00  43.00   0.50   25.00    --   16.22 -61.00  60.00  192
  3  ω    -34.00  13.00   0.50   25.00    --  -14.97 -94.00 120.00   94
  4  ω     43.00  80.00   0.50   25.00    --   16.22  35.00 142.00   74
  5  ω    -60.00   2.00   0.50   25.00    --  -14.97 110.00  -4.00  124
  6  ω    -51.00  44.00   0.50   25.00    --  -14.97  92.00 -90.00  190
  7  ω    -35.00  14.00   0.50   25.00    --   16.22 -94.00   0.00   98
  8  ω    -44.00  38.00   0.50   25.00    --   16.22 -45.00-150.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0466965000
_diffrn_orient_matrix_UB_12      -0.0093118000
_diffrn_orient_matrix_UB_13      -0.0301022000
_diffrn_orient_matrix_UB_21      -0.0589591000
_diffrn_orient_matrix_UB_22      -0.0187498000
_diffrn_orient_matrix_UB_23      -0.0196079000
_diffrn_orient_matrix_UB_31      -0.0161501000
_diffrn_orient_matrix_UB_32      0.0419916000
_diffrn_orient_matrix_UB_33      -0.0154140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17182
_diffrn_reflns_theta_full        26.3699
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.2411
_exptl_crystal_description       block
_exptl_crystal_F_000             1008.9858
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3602
_refine_diff_density_min         -0.2472
_refine_diff_density_rms         0.0382
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             9.0742
_refine_ls_goodness_of_fit_ref   1.0345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0345
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+0.5513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.972
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                4889
_reflns_number_total             5105
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1sc04299h2.cif
_cod_data_source_block           AKS95
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1565107
_chemical_oxdiff_formula         'C H N O S'
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C2(H2), C3(H3), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C23(H23a,H23b,H23c), C25(H25a,H25b,H25c), C24(H24a,H24b,
 H24c), C10(H10a,H10b,H10c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,
 H14b,H14c)
;
_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 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.741
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,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_refinement_flags_posn
S1 S 0.68374(4) 0.66571(2) 0.17588(2) 0.01478(9) Uani 1.000000 .
O1 O 0.83340(12) 0.44803(7) 0.21805(6) 0.0213(2) Uani 1.000000 .
O3 O 0.78737(12) 0.71388(7) 0.13187(6) 0.0200(2) Uani 1.000000 .
O2 O 0.95018(13) 0.57998(8) 0.22375(7) 0.0263(3) Uani 1.000000 .
O5 O 0.29986(14) 0.99972(8) 0.09605(6) 0.0290(3) Uani 1.000000 .
O4 O 0.48788(15) 0.92640(9) 0.04754(6) 0.0329(3) Uani 1.000000 .
N1 N 0.70549(14) 0.56618(8) 0.19239(7) 0.0170(3) Uani 1.000000 .
N2 N 0.52526(16) 0.69277(9) 0.06092(8) 0.0245(3) Uani 1.000000 .
C6 C 0.58433(16) 0.81083(10) 0.25438(8) 0.0162(3) Uani 1.000000 .
C9 C 0.40213(18) 0.95047(10) 0.10299(9) 0.0197(3) Uani 1.000000 .
C5 C 0.54692(16) 0.85106(9) 0.32093(9) 0.0175(3) Uani 1.000000 .
H5 H 0.50246(16) 0.90629(9) 0.31977(9) 0.0210(4) Uiso 1.000000 R
C7 C 0.55109(16) 0.85386(9) 0.18349(8) 0.0161(3) Uani 1.000000 .
H7 H 0.60966(16) 0.84100(9) 0.14318(8) 0.0193(4) Uiso 1.000000 R
C21 C 0.84204(17) 0.53661(10) 0.21294(8) 0.0172(3) Uani 1.000000 .
C1 C 0.64966(16) 0.72637(10) 0.25805(8) 0.0157(3) Uani 1.000000 .
C15 C 0.50951(17) 0.66608(10) 0.13007(8) 0.0176(3) Uani 1.000000 .
C16 C 0.37929(17) 0.64417(10) 0.16444(9) 0.0197(3) Uani 1.000000 .
C8 C 0.44222(17) 0.90985(10) 0.17420(9) 0.0196(3) Uani 1.000000 .
H8 H 0.38718(17) 0.92465(10) 0.21533(9) 0.0236(4) Uiso 1.000000 R
C4 C 0.57365(17) 0.81162(10) 0.38927(8) 0.0178(3) Uani 1.000000 .
C2 C 0.67796(16) 0.68643(9) 0.32493(8) 0.0179(3) Uani 1.000000 .
H2 H 0.72118(16) 0.63086(9) 0.32645(8) 0.0215(4) Uiso 1.000000 R
C20 C 0.36369(19) 0.61144(12) 0.24225(9) 0.0262(4) Uani 1.000000 .
H20a H 0.4392(8) 0.5696(6) 0.2527(2) 0.0393(6) Uiso 1.000000 GR
H20b H 0.3709(13) 0.66047(16) 0.27569(10) 0.0393(6) Uiso 1.000000 GR
H20c H 0.2710(6) 0.5834(7) 0.2480(2) 0.0393(6) Uiso 1.000000 GR
C3 C 0.64173(18) 0.72947(11) 0.38980(8) 0.0200(3) Uani 1.000000 .
H3 H 0.66340(18) 0.70285(11) 0.43467(8) 0.0240(4) Uiso 1.000000 R
C22 C 0.96156(18) 0.39361(11) 0.23763(10) 0.0251(4) Uani 1.000000 .
C17 C 0.25573(19) 0.65607(11) 0.12066(10) 0.0269(4) Uani 1.000000 .
H17 H 0.16449(19) 0.64427(11) 0.14015(10) 0.0323(5) Uiso 1.000000 R
C18 C 0.2682(2) 0.68508(12) 0.04902(10) 0.0319(4) Uani 1.000000 .
H18 H 0.1861(2) 0.69355(12) 0.02014(10) 0.0383(5) Uiso 1.000000 R
C11 C 0.5301(2) 0.86052(11) 0.45997(9) 0.0248(4) Uani 1.000000 .
C19 C 0.4044(2) 0.70136(12) 0.02078(10) 0.0320(4) Uani 1.000000 .
H19 H 0.4126(2) 0.71903(12) -0.02813(10) 0.0384(5) Uiso 1.000000 R
C23 C 1.07328(18) 0.40077(12) 0.17725(11) 0.0301(4) Uani 1.000000 .
H23a H 1.0292(4) 0.3867(8) 0.13078(14) 0.0452(6) Uiso 1.000000 GR
H23b H 1.1106(10) 0.4600(3) 0.1757(5) 0.0452(6) Uiso 1.000000 GR
H23c H 1.1511(7) 0.3602(6) 0.1868(4) 0.0452(6) Uiso 1.000000 GR
C25 C 1.0206(2) 0.41989(14) 0.31249(10) 0.0377(5) Uani 1.000000 .
H25a H 1.0625(14) 0.4779(4) 0.3095(2) 0.0565(7) Uiso 1.000000 GR
H25b H 0.9431(4) 0.4201(9) 0.3479(2) 0.0565(7) Uiso 1.000000 GR
H25c H 1.0934(11) 0.3782(6) 0.3275(4) 0.0565(7) Uiso 1.000000 GR
C24 C 0.8970(2) 0.30097(12) 0.23903(13) 0.0410(5) Uani 1.000000 .
H24a H 0.8219(12) 0.2983(3) 0.2756(6) 0.0615(8) Uiso 1.000000 GR
H24b H 0.8570(15) 0.2873(4) 0.1915(3) 0.0615(8) Uiso 1.000000 GR
H24c H 0.9714(4) 0.25890(16) 0.2509(8) 0.0615(8) Uiso 1.000000 GR
C10 C 0.4447(3) 0.96079(17) -0.02344(11) 0.0529(7) Uani 1.000000 .
H10a H 0.5128(11) 0.9419(9) -0.06024(19) 0.0793(10) Uiso 1.000000 GR
H10b H 0.3499(8) 0.9390(9) -0.0357(4) 0.0793(10) Uiso 1.000000 GR
H10c H 0.4428(17) 1.02427(17) -0.0216(3) 0.0793(10) Uiso 1.000000 GR
C12 C 0.5336(3) 0.80073(15) 0.52722(11) 0.0488(6) Uani 1.000000 .
H12a H 0.4720(14) 0.7505(6) 0.5190(4) 0.0731(9) Uiso 1.000000 GR
H12b H 0.6311(4) 0.7810(9) 0.5357(5) 0.0731(9) Uiso 1.000000 GR
H12c H 0.4999(17) 0.8330(4) 0.5695(2) 0.0731(9) Uiso 1.000000 GR
C13 C 0.3742(3) 0.89446(17) 0.45278(11) 0.0511(6) Uani 1.000000 .
H13a H 0.3704(4) 0.9401(8) 0.4160(7) 0.0766(10) Uiso 1.000000 GR
H13b H 0.3118(4) 0.8466(3) 0.4386(9) 0.0766(10) Uiso 1.000000 GR
H13c H 0.3427(7) 0.9180(10) 0.4992(3) 0.0766(10) Uiso 1.000000 GR
C14 C 0.6313(3) 0.93868(18) 0.47095(13) 0.0671(9) Uani 1.000000 .
H14a H 0.7278(6) 0.91752(18) 0.4801(11) 0.1007(13) Uiso 1.000000 GR
H14b H 0.6312(18) 0.9748(8) 0.4274(5) 0.1007(13) Uiso 1.000000 GR
H14c H 0.5990(14) 0.9731(8) 0.5122(7) 0.1007(13) Uiso 1.000000 GR
loop_
_atom_type.symbol
_atom_type.scat_dispersion_real
_atom_type.scat_dispersion_imag
_atom_type.scat_Cromer_Mann_a1
_atom_type.scat_Cromer_Mann_a2
_atom_type.scat_Cromer_Mann_a3
_atom_type.scat_Cromer_Mann_a4
_atom_type.scat_Cromer_Mann_b1
_atom_type.scat_Cromer_Mann_b2
_atom_type.scat_Cromer_Mann_b3
_atom_type.scat_Cromer_Mann_b4
_atom_type.scat_Cromer_Mann_c
_atom_type.scat_source
_atom_type.scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N1 S1 O3 120.79(7) . . ?
C1 S1 O3 108.75(7) . . ?
C1 S1 N1 111.21(7) . . ?
C15 S1 O3 109.41(7) . . ?
C15 S1 N1 101.96(7) . . ?
C15 S1 C1 103.11(7) . . ?
C22 O1 C21 121.43(13) . . ?
C10 O4 C9 114.36(14) . . ?
C21 N1 S1 118.89(10) . . ?
C19 N2 C15 116.97(15) . . ?
C7 C6 C5 120.80(13) . . ?
C1 C6 C5 117.26(13) . . ?
C1 C6 C7 121.90(13) . . ?
O4 C9 O5 123.60(14) . . ?
C8 C9 O5 122.85(15) . . ?
C8 C9 O4 113.53(13) . . ?
H5 C5 C6 118.70(8) . . ?
C4 C5 C6 122.59(13) . . ?
C4 C5 H5 118.70(9) . . ?
H7 C7 C6 118.28(8) . . ?
C8 C7 C6 123.43(14) . . ?
C8 C7 H7 118.28(10) . . ?
O2 C21 O1 125.27(14) . . ?
N1 C21 O1 106.59(13) . . ?
N1 C21 O2 128.14(14) . . ?
C6 C1 S1 120.08(11) . . ?
C2 C1 S1 118.60(11) . . ?
C2 C1 C6 121.13(13) . . ?
N2 C15 S1 109.79(12) . . ?
C16 C15 S1 123.99(12) . . ?
C16 C15 N2 126.18(15) . . ?
C20 C16 C15 125.55(14) . . ?
C17 C16 C15 114.64(14) . . ?
C17 C16 C20 119.81(15) . . ?
C7 C8 C9 124.52(14) . . ?
H8 C8 C9 117.74(8) . . ?
H8 C8 C7 117.74(10) . . ?
C3 C4 C5 117.79(14) . . ?
C11 C4 C5 119.38(14) . . ?
C11 C4 C3 122.82(14) . . ?
H2 C2 C1 120.12(9) . . ?
C3 C2 C1 119.75(13) . . ?
C3 C2 H2 120.12(9) . . ?
H20a C20 C16 109.5 . . ?
H20b C20 C16 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C16 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C2 C3 C4 121.44(14) . . ?
H3 C3 C4 119.28(9) . . ?
H3 C3 C2 119.28(9) . . ?
C23 C22 O1 109.30(13) . . ?
C25 C22 O1 110.82(14) . . ?
C25 C22 C23 112.78(15) . . ?
C24 C22 O1 101.67(13) . . ?
C24 C22 C23 110.22(16) . . ?
C24 C22 C25 111.49(16) . . ?
H17 C17 C16 119.73(10) . . ?
C18 C17 C16 120.55(16) . . ?
C18 C17 H17 119.73(11) . . ?
H18 C18 C17 120.52(11) . . ?
C19 C18 C17 118.96(16) . . ?
C19 C18 H18 120.52(10) . . ?
C12 C11 C4 112.34(14) . . ?
C13 C11 C4 109.60(15) . . ?
C13 C11 C12 106.70(17) . . ?
C14 C11 C4 108.88(15) . . ?
C14 C11 C12 110.14(19) . . ?
C14 C11 C13 109.13(19) . . ?
C18 C19 N2 122.63(16) . . ?
H19 C19 N2 118.68(10) . . ?
H19 C19 C18 118.68(10) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C22 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H25a C25 C22 109.5 . . ?
H25b C25 C22 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C22 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H24a C24 C22 109.5 . . ?
H24b C24 C22 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C22 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H10a C10 O4 109.5 . . ?
H10b C10 O4 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 O4 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C11 109.5 . . ?
H14b C14 C11 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C11 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 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
S1 O3 1.4426(11) . ?
S1 N1 1.5466(12) . ?
S1 C1 1.7784(15) . ?
S1 C15 1.8093(15) . ?
O1 C21 1.3440(18) . ?
O1 C22 1.4832(18) . ?
O2 C21 1.2094(19) . ?
O5 C9 1.2080(19) . ?
O4 C9 1.331(2) . ?
O4 C10 1.445(2) . ?
N1 C21 1.3873(19) . ?
N2 C15 1.326(2) . ?
N2 C19 1.338(2) . ?
C6 C5 1.395(2) . ?
C6 C7 1.474(2) . ?
C6 C1 1.413(2) . ?
C9 C8 1.478(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.398(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.324(2) . ?
C1 C2 1.380(2) . ?
C15 C16 1.393(2) . ?
C16 C20 1.503(2) . ?
C16 C17 1.401(2) . ?
C8 H8 0.9300 . ?
C4 C3 1.391(2) . ?
C4 C11 1.534(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(2) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C3 H3 0.9300 . ?
C22 C23 1.508(2) . ?
C22 C25 1.516(3) . ?
C22 C24 1.521(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C11 C12 1.519(2) . ?
C11 C13 1.532(3) . ?
C11 C14 1.518(3) . ?
C19 H19 0.9300 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
