#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:20:19 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573759.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_1573759
loop_
_publ_author_name
'Lai, Ze-Min'
'Xie, Ying'
'Huang, Le-Le'
'Guo, Jing'
'Lu, Gui'
_publ_section_title
;
 Catalytic enantioselective synthesis of α-C chiral sulfones enabled
 by merging photoactive electron donor-acceptor complexes with nickel
 catalysis.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              4352
_journal_page_last               4359
_journal_paper_doi               10.1039/d4sc07264b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C21 H22 N2 O3 S'
_chemical_formula_sum            'C21 H22 N2 O3 S'
_chemical_formula_weight         382.46
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2025-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.07520(10)
_cell_length_b                   20.3258(2)
_cell_length_c                   11.22890(10)
_cell_measurement_reflns_used    11260
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.3610
_cell_measurement_theta_min      2.1500
_cell_volume                     1932.33(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00   3.00   0.50    0.05    --  -44.84  90.00  81.00  160
  2  ω    -99.00 -29.00   0.50    0.05    -- -100.00  90.00  81.00  140
  3  ω    -69.00 -44.00   0.50    0.05    -- -100.00  61.00  90.00   50
  4  ω    -55.00 -30.00   0.50    0.05    -- -100.00  61.00  30.00   50
  5  ω    -65.00 -39.00   0.50    0.05    -- -100.00  61.00 -60.00   52
  6  ω    -64.00 -30.00   0.50    0.05    -- -100.00  61.00 -90.00   68
  7  ω    -67.00 -27.00   0.50    0.05    -- -100.00  61.00-150.00   80
  8  ω    -63.00 -38.00   0.50    0.05    -- -100.00  61.00-180.00   50
  9  ω   -174.00 -83.00   0.50    0.05    -- -100.00 -45.00   0.00  182
 10  ω   -162.00-136.00   0.50    0.05    -- -100.00 -90.00 -32.00   52
 11  ω   -117.00 -74.00   0.50    0.05    --  -44.84-125.00-150.00   86
 12  ω   -118.00 -75.00   0.50    0.05    --  -44.84-125.00  30.00   86
 13  ω   -118.00 -74.00   0.50    0.05    --  -44.84-125.00  60.00   88
 14  ω   -118.00 -75.00   0.50    0.05    --  -44.84-125.00 120.00   86
 15  ω     38.00  63.00   0.50    0.05    --  105.85 -61.00  90.00   50
 16  ω     41.00  67.00   0.50    0.05    --  105.85 -94.00 150.00   52
 17  ω     36.00  85.00   0.50    0.05    --  105.85 -94.00   0.00   98
 18  ω     76.00 105.00   0.50    0.05    --  105.85 -94.00 150.00   58
 19  ω    -20.00  38.00   0.50    0.05    --   44.84 -90.00 -32.00  116
 20  ω     35.00 108.00   0.50    0.05    --  105.85-125.00-180.00  146
 21  ω     33.00  95.00   0.50    0.05    --  105.85 -77.00-180.00  124
 22  ω     40.00  75.00   0.50    0.05    --  105.85 -90.00 -32.00   70
 23  ω     85.00 166.00   0.50    0.05    --  105.85  90.00  81.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0907668000
_diffrn_orient_matrix_UB_12      0.0628531000
_diffrn_orient_matrix_UB_13      0.0081572000
_diffrn_orient_matrix_UB_21      0.0306130000
_diffrn_orient_matrix_UB_22      0.0286211000
_diffrn_orient_matrix_UB_23      -0.1159866000
_diffrn_orient_matrix_UB_31      -0.1547146000
_diffrn_orient_matrix_UB_32      -0.0312351000
_diffrn_orient_matrix_UB_33      -0.0900314000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13042
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.495
_diffrn_reflns_theta_min         4.350
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0317
_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/[σ²(Fo²)+(0.0457P)²+0.7832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3627
_reflns_number_total             3812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07264b2.cif
_cod_data_source_block           laizm_230113_auto
_cod_depositor_comments          'Adding full bibliography for 1573759.cif.'
_cod_database_code               1573759
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOS
_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   0.730
_shelx_estimated_absorpt_t_min   0.678
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C19(H19), C2(H2), C18(H18), C23(H23), C6(H6), C5(H5),
 C3(H3), C17(H17)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), 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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.834
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
S7 S 0.16304(3) 0.24699(2) 0.65815(3) 0.01450(10) Uani 1 1 d . . . . .
O13 O 0.20124(10) 0.25413(4) 0.79406(8) 0.0197(2) Uani 1 1 d . . . . .
O12 O -0.00056(10) 0.25183(4) 0.57529(9) 0.0202(2) Uani 1 1 d . . . . .
O11 O 0.30391(12) 0.42017(5) 0.47956(9) 0.0262(2) Uani 1 1 d . . . . .
N21 N 0.21199(12) 0.49370(5) 0.58839(10) 0.0190(2) Uani 1 1 d . . . . .
N25 N 0.15407(12) 0.50367(5) 0.68525(10) 0.0212(2) Uani 1 1 d . . . . .
C15 C 0.44446(13) 0.29804(6) 0.65999(11) 0.0149(2) Uani 1 1 d . . . . .
C20 C 0.53714(14) 0.31561(6) 0.78486(11) 0.0171(2) Uani 1 1 d . . . . .
H20 H 0.489433 0.335280 0.838775 0.020 Uiso 1 1 calc R U . . .
C16 C 0.51638(14) 0.26864(6) 0.58279(11) 0.0180(2) Uani 1 1 d . . . . .
H16 H 0.454312 0.256240 0.497910 0.022 Uiso 1 1 calc R U . . .
C19 C 0.69944(14) 0.30433(6) 0.83043(11) 0.0192(2) Uani 1 1 d . . . . .
H19 H 0.762151 0.316794 0.915109 0.023 Uiso 1 1 calc R U . . .
C1 C 0.23612(13) 0.17047(6) 0.63018(11) 0.0161(2) Uani 1 1 d . . . . .
C8 C 0.26803(13) 0.30941(6) 0.60588(11) 0.0151(2) Uani 1 1 d . . . . .
H8 H 0.232992 0.306540 0.510797 0.018 Uiso 1 1 calc R U . . .
C10 C 0.24908(14) 0.42987(6) 0.56113(11) 0.0181(2) Uani 1 1 d . . . . .
C2 C 0.17087(15) 0.14146(6) 0.51036(12) 0.0209(3) Uani 1 1 d . . . . .
H2 H 0.094220 0.164249 0.442044 0.025 Uiso 1 1 calc R U . . .
C18 C 0.76992(14) 0.27507(6) 0.75312(12) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.880498 0.267150 0.784697 0.025 Uiso 1 1 calc R U . . .
C9 C 0.21276(14) 0.37580(6) 0.63886(11) 0.0169(2) Uani 1 1 d . . . . .
H9A H 0.097652 0.374307 0.620661 0.020 Uiso 1 1 calc R U . . .
H9B H 0.266945 0.384996 0.730963 0.020 Uiso 1 1 calc R U . . .
C4 C 0.33122(16) 0.04497(6) 0.59214(13) 0.0252(3) Uani 1 1 d . . . . .
C24 C 0.12915(15) 0.56769(6) 0.68433(13) 0.0240(3) Uani 1 1 d . . . . .
C23 C 0.17020(15) 0.59965(6) 0.58808(13) 0.0260(3) Uani 1 1 d . . . . .
H23 H 0.163131 0.645432 0.569833 0.031 Uiso 1 1 calc R U . . .
C6 C 0.35080(15) 0.13846(6) 0.73032(12) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.396735 0.159130 0.811201 0.026 Uiso 1 1 calc R U . . .
C22 C 0.22151(15) 0.55216(6) 0.52713(12) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.39684(16) 0.07586(7) 0.70999(13) 0.0263(3) Uani 1 1 d . . . . .
H5 H 0.474962 0.053510 0.778016 0.032 Uiso 1 1 calc R U . . .
C3 C 0.21932(17) 0.07881(6) 0.49209(12) 0.0252(3) Uani 1 1 d . . . . .
H3 H 0.175795 0.058697 0.410462 0.030 Uiso 1 1 calc R U . . .
C17 C 0.67779(15) 0.25737(6) 0.62897(13) 0.0217(3) Uani 1 1 d . . . . .
H17 H 0.725760 0.237431 0.575499 0.026 Uiso 1 1 calc R U . . .
C27 C 0.06156(18) 0.59793(7) 0.77467(15) 0.0339(3) Uani 1 1 d . . . . .
H27A H 0.039075 0.563372 0.826572 0.051 Uiso 1 1 calc R U . . .
H27B H -0.036408 0.621124 0.726219 0.051 Uiso 1 1 calc R U . . .
H27C H 0.137683 0.629132 0.830479 0.051 Uiso 1 1 calc R U . . .
C26 C 0.27507(18) 0.55706(7) 0.41678(14) 0.0311(3) Uani 1 1 d . . . . .
H26A H 0.385928 0.543531 0.443508 0.047 Uiso 1 1 calc R U . . .
H26B H 0.264416 0.602621 0.386298 0.047 Uiso 1 1 calc R U . . .
H26C H 0.210123 0.528246 0.347889 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3758(2) -0.02493(7) 0.57580(17) 0.0385(4) Uani 1 1 d . . . . .
H14A H 0.489400 -0.031013 0.621516 0.058 Uiso 1 1 calc R U . . .
H14B H 0.349985 -0.034149 0.484866 0.058 Uiso 1 1 calc R U . . .
H14C H 0.317044 -0.055089 0.610402 0.058 Uiso 1 1 calc R U . . .
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
O13 S7 C1 108.31(5) . . ?
O13 S7 C8 108.56(5) . . ?
O12 S7 O13 118.26(5) . . ?
O12 S7 C1 108.11(5) . . ?
O12 S7 C8 106.44(5) . . ?
C1 S7 C8 106.59(5) . . ?
N25 N21 C10 119.79(10) . . ?
N25 N21 C22 111.87(10) . . ?
C22 N21 C10 128.32(11) . . ?
C24 N25 N21 104.54(11) . . ?
C20 C15 C8 122.15(10) . . ?
C16 C15 C20 119.10(11) . . ?
C16 C15 C8 118.75(10) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.09(11) . . ?
C19 C20 H20 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.46(11) . . ?
C17 C16 H16 119.8 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.43(11) . . ?
C18 C19 H19 119.8 . . ?
C2 C1 S7 119.33(9) . . ?
C6 C1 S7 119.31(9) . . ?
C6 C1 C2 121.24(11) . . ?
S7 C8 H8 107.7 . . ?
C15 C8 S7 111.60(8) . . ?
C15 C8 H8 107.7 . . ?
C15 C8 C9 115.43(9) . . ?
C9 C8 S7 106.46(8) . . ?
C9 C8 H8 107.7 . . ?
O11 C10 N21 120.97(11) . . ?
O11 C10 C9 123.72(11) . . ?
N21 C10 C9 115.30(10) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.03(11) . . ?
C3 C2 H2 120.5 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.55(11) . . ?
C17 C18 H18 120.2 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 C8 110.04(10) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C5 C4 C3 118.82(12) . . ?
C5 C4 C14 120.01(13) . . ?
C3 C4 C14 121.11(13) . . ?
N25 C24 C23 111.44(12) . . ?
N25 C24 C27 120.76(13) . . ?
C23 C24 C27 127.78(13) . . ?
C24 C23 H23 126.6 . . ?
C22 C23 C24 106.83(12) . . ?
C22 C23 H23 126.6 . . ?
C1 C6 H6 120.7 . . ?
C5 C6 C1 118.69(12) . . ?
C5 C6 H6 120.7 . . ?
N21 C22 C26 124.46(12) . . ?
C23 C22 N21 105.32(12) . . ?
C23 C22 C26 130.21(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.41(12) . . ?
C6 C5 H5 119.3 . . ?
C2 C3 C4 120.77(12) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C16 C17 C18 120.36(12) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
S7 O13 1.4454(9) . ?
S7 O12 1.4439(9) . ?
S7 C1 1.7627(12) . ?
S7 C8 1.8068(12) . ?
O11 C10 1.2057(15) . ?
N21 N25 1.3828(15) . ?
N21 C10 1.4015(16) . ?
N21 C22 1.3912(16) . ?
N25 C24 1.3200(17) . ?
C15 C20 1.3970(16) . ?
C15 C16 1.3937(16) . ?
C15 C8 1.5118(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.3933(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.3857(17) . ?
C19 H19 0.9500 . ?
C19 C18 1.3842(18) . ?
C1 C2 1.3909(17) . ?
C1 C6 1.3885(17) . ?
C8 H8 1.0000 . ?
C8 C9 1.5309(16) . ?
C10 C9 1.5118(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3865(18) . ?
C18 H18 0.9500 . ?
C18 C17 1.3902(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 C5 1.390(2) . ?
C4 C3 1.3945(19) . ?
C4 C14 1.5064(19) . ?
C24 C23 1.421(2) . ?
C24 C27 1.494(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.3589(19) . ?
C6 H6 0.9500 . ?
C6 C5 1.3836(18) . ?
C22 C26 1.488(2) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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
S7 C1 C2 C3 -174.52(10) . . . . ?
S7 C1 C6 C5 174.26(10) . . . . ?
S7 C8 C9 C10 -160.83(8) . . . . ?
O13 S7 C1 C2 157.87(9) . . . . ?
O13 S7 C1 C6 -18.16(11) . . . . ?
O13 S7 C8 C15 67.11(9) . . . . ?
O13 S7 C8 C9 -59.66(9) . . . . ?
O12 S7 C1 C2 28.60(11) . . . . ?
O12 S7 C1 C6 -147.43(10) . . . . ?
O12 S7 C8 C15 -164.59(8) . . . . ?
O12 S7 C8 C9 68.65(8) . . . . ?
O11 C10 C9 C8 4.56(16) . . . . ?
N21 N25 C24 C23 -0.03(13) . . . . ?
N21 N25 C24 C27 178.41(11) . . . . ?
N21 C10 C9 C8 -176.48(10) . . . . ?
N25 N21 C10 O11 -177.89(11) . . . . ?
N25 N21 C10 C9 3.12(15) . . . . ?
N25 N21 C22 C23 0.71(13) . . . . ?
N25 N21 C22 C26 -178.22(12) . . . . ?
N25 C24 C23 C22 0.47(15) . . . . ?
C15 C20 C19 C18 -0.68(18) . . . . ?
C15 C16 C17 C18 0.21(19) . . . . ?
C15 C8 C9 C10 74.73(12) . . . . ?
C20 C15 C16 C17 -0.41(18) . . . . ?
C20 C15 C8 S7 -79.38(12) . . . . ?
C20 C15 C8 C9 42.34(15) . . . . ?
C20 C19 C18 C17 0.47(19) . . . . ?
C16 C15 C20 C19 0.64(17) . . . . ?
C16 C15 C8 S7 100.15(11) . . . . ?
C16 C15 C8 C9 -138.13(11) . . . . ?
C19 C18 C17 C16 -0.24(19) . . . . ?
C1 S7 C8 C15 -49.37(9) . . . . ?
C1 S7 C8 C9 -176.13(7) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C1 C6 C5 C4 0.2(2) . . . . ?
C8 S7 C1 C2 -85.49(10) . . . . ?
C8 S7 C1 C6 98.48(10) . . . . ?
C8 C15 C20 C19 -179.83(11) . . . . ?
C8 C15 C16 C17 -179.96(11) . . . . ?
C10 N21 N25 C24 -178.89(10) . . . . ?
C10 N21 C22 C23 179.02(11) . . . . ?
C10 N21 C22 C26 0.1(2) . . . . ?
C2 C1 C6 C5 -1.69(19) . . . . ?
C24 C23 C22 N21 -0.69(13) . . . . ?
C24 C23 C22 C26 178.16(13) . . . . ?
C6 C1 C2 C3 1.43(19) . . . . ?
C22 N21 N25 C24 -0.42(13) . . . . ?
C22 N21 C10 O11 3.92(19) . . . . ?
C22 N21 C10 C9 -175.07(11) . . . . ?
C5 C4 C3 C2 -1.7(2) . . . . ?
C3 C4 C5 C6 1.5(2) . . . . ?
C27 C24 C23 C22 -177.83(13) . . . . ?
C14 C4 C5 C6 -175.80(13) . . . . ?
C14 C4 C3 C2 175.50(13) . . . . ?
