#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:31:01 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243894.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_7243894
loop_
_publ_author_name
'Guo, Sheng-Qiang'
'Yang, Hui-Qing'
'Wang, Ai-Lian'
'Jiang, Yu-Zhen'
'Xu, Guo-Qiang'
'Luo, Yong-Chun'
'Chen, Zhao-Xu'
'Xu, Peng-Fei'
_publ_section_title
;
 Divergent Ritter-type amination via photoredox catalytic four-component
 radical-polar crossover reactions
;
_journal_issue                   23
_journal_name_full               'Green Chemistry'
_journal_page_first              9571
_journal_page_last               9576
_journal_paper_doi               10.1039/D1GC03048E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H20 Cl N O4 S'
_chemical_formula_sum            'C23 H20 Cl N O4 S'
_chemical_formula_weight         441.91
_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     direct
_audit_creation_date             2020-09-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.273(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7213(3)
_cell_length_b                   10.0584(3)
_cell_length_c                   17.2909(5)
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    292.4(4)
_cell_measurement_theta_max      69.8100
_cell_measurement_theta_min      9.6830
_cell_volume                     2123.84(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.4(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 176.00   1.00    1.00    --  108.00  63.00 -30.00   89
  2  ω    135.00 161.00   1.00    1.00    --  108.00  63.00 -60.00   26
  3  ω    101.00 127.00   1.00    1.00    --  108.00  63.00 -60.00   26
  4  ω     92.00 118.00   1.00    1.00    --   54.00  57.00-150.00   26
  5  ω     33.00 112.00   1.00    1.00    --   54.00  57.00-180.00   79
  6  ω     38.00 130.00   1.00    1.00    --  108.00 -50.00-180.00   92
  7  ω     59.00 138.00   1.00    1.00    --  108.00 -91.00-180.00   79
  8  ω     36.00 115.00   1.00    1.00    --  108.00-111.00   0.00   79
  9  ω     99.00 173.00   1.00    1.00    --  108.00 -12.00  90.00   74
 10  ω     37.00 100.00   1.00    1.00    --   54.00-125.00  90.00   63
 11  ω    -12.00  16.00   1.00    1.00    --    0.00 -57.00  60.00   28
 12  ω    -62.00 -37.00   1.00    1.00    --    0.00 -57.00  60.00   25
 13  ω    -17.00  80.00   1.00    1.00    --   54.00 -38.00-120.00   97
 14  ω     29.00  60.00   1.00    1.00    --   54.00 -77.00-180.00   31
 15  ω     36.00 104.00   1.00    1.00    --  108.00-111.00-180.00   68
 16  ω    -20.00   5.00   1.00    1.00    --    0.00  57.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1166793000
_diffrn_orient_matrix_UB_12      0.0496070000
_diffrn_orient_matrix_UB_13      -0.0416672000
_diffrn_orient_matrix_UB_21      0.0424123000
_diffrn_orient_matrix_UB_22      0.1441930000
_diffrn_orient_matrix_UB_23      0.0058870000
_diffrn_orient_matrix_UB_31      0.0221615000
_diffrn_orient_matrix_UB_32      -0.0147092000
_diffrn_orient_matrix_UB_33      -0.0827350000
_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  0.0205
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7861
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.619
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0037(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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+0.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3133
_reflns_number_total             3741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1gc03048e2.cif
_cod_data_source_block           guoshq_0910
_cod_depositor_comments
'Adding full bibliography for 7243893--7243896.cif.'
_cod_original_cell_volume        2123.83(10)
_cod_database_code               7243894
_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   0.874
_shelx_estimated_absorpt_t_min   0.751
_reflns_odcompleteness_completeness 99.60
_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:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C20(H20), C22(H22), C26(H26), C30(H30)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_olex2_date_sample_data_collection 2020-09-10
_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 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.779
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
Cl1 Cl 0.90805(5) 0.08451(9) 0.37720(5) 0.0987(3) Uani 1 1 d . . . . .
S1 S 0.41427(4) 0.06960(6) 0.18652(3) 0.05713(19) Uani 1 1 d . . . . .
O1 O 0.11801(12) 0.02123(19) 0.08657(10) 0.0705(5) Uani 1 1 d . . . . .
O2 O 0.37156(10) 0.03726(17) -0.05106(9) 0.0607(4) Uani 1 1 d . . . . .
O3 O 0.38390(17) 0.19090(17) 0.14325(12) 0.0945(7) Uani 1 1 d . . . . .
O4 O 0.35287(13) 0.0269(2) 0.24021(10) 0.0829(6) Uani 1 1 d . . . . .
N1 N 0.24111(11) 0.01518(16) 0.01404(9) 0.0409(4) Uani 1 1 d . . . . .
C1 C 0.41398(15) -0.0595(2) 0.11685(11) 0.0455(4) Uani 1 1 d . . . . .
H1A H 0.458602 -0.032352 0.082415 0.055 Uiso 1 1 calc R U . . .
H1B H 0.447681 -0.137765 0.146354 0.055 Uiso 1 1 calc R U . . .
C2 C 0.30009(14) -0.09680(19) 0.06391(11) 0.0424(4) Uani 1 1 d . . . . .
H2 H 0.256927 -0.121395 0.100599 0.051 Uiso 1 1 calc R U . . .
C3 C 0.30125(16) -0.21760(19) 0.01177(11) 0.0460(4) Uani 1 1 d . . . . .
C4 C 0.20225(19) -0.2778(2) -0.02567(14) 0.0650(6) Uani 1 1 d . . . . .
H4 H 0.137782 -0.242973 -0.018749 0.078 Uiso 1 1 calc R U . . .
C5 C 0.1981(3) -0.3895(3) -0.07334(17) 0.0874(9) Uani 1 1 d . . . . .
H5 H 0.131136 -0.429548 -0.097756 0.105 Uiso 1 1 calc R U . . .
C6 C 0.2927(3) -0.4410(3) -0.08463(17) 0.0908(10) Uani 1 1 d . . . . .
H6 H 0.289894 -0.515741 -0.116843 0.109 Uiso 1 1 calc R U . . .
C7 C 0.3904(3) -0.3824(3) -0.04848(15) 0.0766(7) Uani 1 1 d . . . . .
H7 H 0.454441 -0.417566 -0.056068 0.092 Uiso 1 1 calc R U . . .
C8 C 0.39580(19) -0.2709(2) -0.00046(13) 0.0569(5) Uani 1 1 d . . . . .
H8 H 0.463190 -0.231621 0.023694 0.068 Uiso 1 1 calc R U . . .
C9 C 0.27738(14) 0.05606(19) -0.05169(11) 0.0420(4) Uani 1 1 d . . . . .
C10 C 0.19602(14) 0.11002(18) -0.12399(10) 0.0405(4) Uani 1 1 d . . . . .
C11 C 0.23041(17) 0.2033(2) -0.17085(12) 0.0507(5) Uani 1 1 d . . . . .
H11 H 0.303002 0.231254 -0.156378 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1571(2) 0.2546(2) -0.23883(13) 0.0616(6) Uani 1 1 d . . . . .
H12 H 0.179879 0.318655 -0.269472 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0500(2) 0.2108(3) -0.26130(13) 0.0649(6) Uani 1 1 d . . . . .
H13 H 0.000378 0.246218 -0.306726 0.078 Uiso 1 1 calc R U . . .
C14 C 0.01647(17) 0.1149(2) -0.21674(12) 0.0584(5) Uani 1 1 d . . . . .
H14 H -0.055231 0.083792 -0.233071 0.070 Uiso 1 1 calc R U . . .
C15 C 0.08856(15) 0.0645(2) -0.14799(11) 0.0469(4) Uani 1 1 d . . . . .
H15 H 0.065379 0.000255 -0.117728 0.056 Uiso 1 1 calc R U . . .
C16 C 0.15797(14) 0.0776(2) 0.04024(11) 0.0486(5) Uani 1 1 d . . . . .
C17 C 0.12749(19) 0.2179(2) 0.01586(14) 0.0647(6) Uani 1 1 d . . . . .
H17A H 0.183224 0.257310 -0.004401 0.097 Uiso 1 1 calc R U . . .
H17B H 0.120741 0.267417 0.061700 0.097 Uiso 1 1 calc R U . . .
H17C H 0.058903 0.219273 -0.025402 0.097 Uiso 1 1 calc R U . . .
C18 C 0.77039(18) 0.0836(2) 0.32462(14) 0.0598(6) Uani 1 1 d . . . . .
C19 C 0.55382(17) 0.07819(19) 0.24124(11) 0.0483(5) Uani 1 1 d . . . . .
C20 C 0.59094(18) 0.0008(2) 0.30840(13) 0.0628(6) Uani 1 1 d . . . . .
H20 H 0.542709 -0.053218 0.325752 0.075 Uiso 1 1 calc R U . . .
C22 C 0.6245(2) 0.1596(3) 0.21619(15) 0.0765(7) Uani 1 1 d . . . . .
H22 H 0.598678 0.212758 0.170811 0.092 Uiso 1 1 calc R U . . .
C26 C 0.7333(2) 0.1623(3) 0.25827(17) 0.0799(8) Uani 1 1 d . . . . .
H26 H 0.781473 0.217503 0.241677 0.096 Uiso 1 1 calc R U . . .
C30 C 0.7004(2) 0.0036(3) 0.35009(15) 0.0722(7) Uani 1 1 d . . . . .
H30 H 0.726459 -0.049198 0.395609 0.087 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'
Cl Cl 0.3639 0.7018 '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
O3 S1 O4 118.56(13) . . ?
O3 S1 C1 108.77(11) . . ?
O3 S1 C19 108.86(11) . . ?
O4 S1 C1 108.83(11) . . ?
O4 S1 C19 108.40(10) . . ?
C19 S1 C1 102.16(9) . . ?
C9 N1 C2 117.69(14) . . ?
C9 N1 C16 125.23(16) . . ?
C16 N1 C2 116.93(14) . . ?
S1 C1 H1A 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 S1 114.11(13) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N1 C2 C1 113.65(15) . . ?
N1 C2 H2 106.5 . . ?
N1 C2 C3 110.47(14) . . ?
C1 C2 H2 106.5 . . ?
C3 C2 C1 112.80(15) . . ?
C3 C2 H2 106.5 . . ?
C4 C3 C2 118.03(19) . . ?
C4 C3 C8 118.3(2) . . ?
C8 C3 C2 123.67(18) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
O2 C9 N1 119.78(17) . . ?
O2 C9 C10 121.31(16) . . ?
N1 C9 C10 118.65(15) . . ?
C11 C10 C9 118.64(16) . . ?
C11 C10 C15 119.52(18) . . ?
C15 C10 C9 121.75(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.14(19) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.84(18) . . ?
C14 C15 H15 120.1 . . ?
O1 C16 N1 119.92(19) . . ?
O1 C16 C17 120.56(18) . . ?
N1 C16 C17 119.29(18) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C18 Cl1 119.93(19) . . ?
C30 C18 Cl1 119.3(2) . . ?
C30 C18 C26 120.7(2) . . ?
C20 C19 S1 118.93(16) . . ?
C20 C19 C22 120.4(2) . . ?
C22 C19 S1 120.63(17) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C30 119.4(2) . . ?
C30 C20 H20 120.3 . . ?
C19 C22 H22 120.1 . . ?
C26 C22 C19 119.8(2) . . ?
C26 C22 H22 120.1 . . ?
C18 C26 C22 119.6(2) . . ?
C18 C26 H26 120.2 . . ?
C22 C26 H26 120.2 . . ?
C18 C30 C20 120.0(2) . . ?
C18 C30 H30 120.0 . . ?
C20 C30 H30 120.0 . . ?
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
Cl1 C18 1.732(2) . ?
S1 O3 1.4267(18) . ?
S1 O4 1.4361(18) . ?
S1 C1 1.7706(19) . ?
S1 C19 1.764(2) . ?
O1 C16 1.204(2) . ?
O2 C9 1.210(2) . ?
N1 C2 1.488(2) . ?
N1 C9 1.403(2) . ?
N1 C16 1.410(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.528(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.516(3) . ?
C3 C4 1.384(3) . ?
C3 C8 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.484(3) . ?
C10 C11 1.388(3) . ?
C10 C15 1.390(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.493(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C26 1.365(4) . ?
C18 C30 1.362(3) . ?
C19 C20 1.368(3) . ?
C19 C22 1.373(3) . ?
C20 H20 0.9300 . ?
C20 C30 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C26 1.371(4) . ?
C26 H26 0.9300 . ?
C30 H30 0.9300 . ?
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
Cl1 C18 C26 C22 179.0(2) . . . . ?
Cl1 C18 C30 C20 -179.3(2) . . . . ?
S1 C1 C2 N1 59.82(18) . . . . ?
S1 C1 C2 C3 -173.44(13) . . . . ?
S1 C19 C20 C30 178.0(2) . . . . ?
S1 C19 C22 C26 -178.3(2) . . . . ?
O2 C9 C10 C11 -35.4(3) . . . . ?
O2 C9 C10 C15 141.2(2) . . . . ?
O3 S1 C1 C2 -69.14(17) . . . . ?
O3 S1 C19 C20 155.56(19) . . . . ?
O3 S1 C19 C22 -25.5(2) . . . . ?
O4 S1 C1 C2 61.36(16) . . . . ?
O4 S1 C19 C20 25.3(2) . . . . ?
O4 S1 C19 C22 -155.7(2) . . . . ?
N1 C2 C3 C4 -65.0(2) . . . . ?
N1 C2 C3 C8 114.95(19) . . . . ?
N1 C9 C10 C11 150.49(18) . . . . ?
N1 C9 C10 C15 -32.9(3) . . . . ?
C1 S1 C19 C20 -89.51(19) . . . . ?
C1 S1 C19 C22 89.5(2) . . . . ?
C1 C2 C3 C4 166.56(17) . . . . ?
C1 C2 C3 C8 -13.5(3) . . . . ?
C2 N1 C9 O2 -25.9(3) . . . . ?
C2 N1 C9 C10 148.38(16) . . . . ?
C2 N1 C16 O1 -19.2(3) . . . . ?
C2 N1 C16 C17 155.39(18) . . . . ?
C2 C3 C4 C5 -179.3(2) . . . . ?
C2 C3 C8 C7 179.44(19) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C3 C8 C7 -0.6(3) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C3 0.3(4) . . . . ?
C8 C3 C4 C5 0.8(3) . . . . ?
C9 N1 C2 C1 72.4(2) . . . . ?
C9 N1 C2 C3 -55.5(2) . . . . ?
C9 N1 C16 O1 165.49(19) . . . . ?
C9 N1 C16 C17 -19.9(3) . . . . ?
C9 C10 C11 C12 179.44(19) . . . . ?
C9 C10 C15 C14 -178.27(19) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C11 C10 C15 C14 -1.7(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C13 C14 C15 C10 -0.6(3) . . . . ?
C15 C10 C11 C12 2.8(3) . . . . ?
C16 N1 C2 C1 -103.26(18) . . . . ?
C16 N1 C2 C3 128.79(17) . . . . ?
C16 N1 C9 O2 149.4(2) . . . . ?
C16 N1 C9 C10 -36.3(3) . . . . ?
C19 S1 C1 C2 175.87(14) . . . . ?
C19 C20 C30 C18 0.5(4) . . . . ?
C19 C22 C26 C18 0.2(4) . . . . ?
C20 C19 C22 C26 0.7(4) . . . . ?
C22 C19 C20 C30 -1.0(4) . . . . ?
C26 C18 C30 C20 0.5(4) . . . . ?
C30 C18 C26 C22 -0.8(4) . . . . ?
