#------------------------------------------------------------------------------
#$Date: 2022-03-02 01:12:22 +0200 (Wed, 02 Mar 2022) $
#$Revision: 273193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/64/1566427.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_1566427
loop_
_publ_author_name
'Zhang, Qiu-Chi'
'Xue, Xiaoping'
'Hong, Biqiong'
'Gu, Zhenhua'
_publ_section_title
;
 Torsional Strain Inversed Chemoselectivity in Pd-Catalyzed
 Atroposelective Carboxylation Reaction of Dibenzothiophenium
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00341D
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H29 N O S'
_chemical_formula_sum            'C30 H29 N O S'
_chemical_formula_weight         451.60
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-15
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2021-12-20 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.0094(4)
_cell_length_b                   10.0094(4)
_cell_length_c                   42.946(2)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      73.1270
_cell_measurement_theta_min      3.0650
_cell_volume                     3726.2(3)
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (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      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -18.00   1.00    1.00    --  -40.73 -37.00   0.00   97
  2  ω    -87.00  41.00   1.00    1.00    --  -40.73   0.00 120.00  128
  3  ω   -109.00 -83.00   1.00    1.00    --  -40.73 -48.00 -24.00   26
  4  ω     35.00  60.00   1.00    1.00    --   40.73-125.00  90.00   25
  5  ω    102.00 128.00   1.00    1.38    --  107.58 125.00  90.00   26
  6  ω     60.00 122.00   1.00    1.38    --  107.58-125.00-180.00   62
  7  ω     26.00 109.00   1.00    1.38    --  107.58 -94.00-150.00   83
  8  ω     92.00 118.00   1.00    1.38    --  107.58  45.00   0.00   26
  9  ω     35.00 130.00   1.00    1.38    --  107.58 -61.00-150.00   95
 10  ω    138.00 178.00   1.00    1.38    --  107.58  45.00   0.00   40
 11  ω     79.00 119.00   1.00    1.38    --  107.58  30.00-120.00   40
 12  ω     83.00 173.00   1.00    1.38    --  107.58  45.00 -60.00   90
 13  ω     94.00 120.00   1.00    1.38    --  107.58 125.00  30.00   26
 14  ω     32.00 140.00   1.00    1.38    --  107.58 -77.00   0.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0754440000
_diffrn_orient_matrix_UB_12      -0.0283782000
_diffrn_orient_matrix_UB_13      -0.0324378000
_diffrn_orient_matrix_UB_21      -0.1228122000
_diffrn_orient_matrix_UB_22      0.0344253000
_diffrn_orient_matrix_UB_23      0.0131671000
_diffrn_orient_matrix_UB_31      0.1037872000
_diffrn_orient_matrix_UB_32      0.1719221000
_diffrn_orient_matrix_UB_33      -0.0079704000
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            19253
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.955
_diffrn_reflns_theta_min         3.087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59368
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 1764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0436
_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)+(0.0472P)²+0.8848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4716
_reflns_number_total             4999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00341d2.cif
_cod_data_source_block           128-14
_cod_original_cell_volume        3726.2(4)
_cod_database_code               1566427
_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.
;
_reflns_odcompleteness_completeness 99.96
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C)
;
_olex2_date_sample_data_collection 2021-09-14
_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 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.597
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
S1 S 0.33334(9) 0.12645(10) 0.54148(2) 0.0468(2) Uani 1 1 d . . . . .
O1 O 0.2843(4) 0.5316(3) 0.61680(6) 0.0712(8) Uani 1 1 d . . . . .
N1 N 0.4180(3) 0.4817(3) 0.58088(6) 0.0479(6) Uani 1 1 d . . . . .
H1 H 0.416035 0.407049 0.570574 0.057 Uiso 1 1 calc R U . . .
C1 C 0.2632(3) 0.1603(3) 0.60756(6) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.1593(4) 0.0035(4) 0.61357(6) 0.0422(7) Uani 1 1 d . . . . .
C3 C 0.0056(4) -0.0443(4) 0.62168(7) 0.0479(7) Uani 1 1 d . . . . .
C4 C -0.0385(4) 0.0660(4) 0.62472(7) 0.0523(8) Uani 1 1 d . . . . .
H4 H -0.138744 0.035395 0.630951 0.063 Uiso 1 1 calc R U . . .
C5 C 0.0616(4) 0.2191(4) 0.61877(7) 0.0482(7) Uani 1 1 d . . . . .
H5 H 0.027980 0.290051 0.620866 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2134(3) 0.2697(4) 0.60962(6) 0.0373(6) Uani 1 1 d . . . . .
C7 C 0.3098(4) 0.4391(4) 0.60340(6) 0.0416(6) Uani 1 1 d . . . . .
C8 C 0.5334(4) 0.6305(4) 0.57184(7) 0.0421(6) Uani 1 1 d . . . . .
C9 C 0.5423(4) 0.7666(4) 0.58217(7) 0.0454(7) Uani 1 1 d . . . . .
H9 H 0.469091 0.763304 0.595974 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6612(4) 0.9070(4) 0.57167(8) 0.0512(8) Uani 1 1 d . . . . .
H10 H 0.665573 0.997125 0.578561 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7741(4) 0.9183(4) 0.55129(8) 0.0509(8) Uani 1 1 d . . . . .
C12 C 0.7636(5) 0.7811(4) 0.54175(8) 0.0570(9) Uani 1 1 d . . . . .
H12 H 0.837820 0.784119 0.528293 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6461(5) 0.6409(4) 0.55169(8) 0.0565(9) Uani 1 1 d . . . . .
H13 H 0.642182 0.551028 0.544728 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9004(5) 1.0721(4) 0.53970(9) 0.0670(10) Uani 1 1 d . . . . .
H14A H 0.997751 1.075318 0.541080 0.100 Uiso 1 1 calc R U . . .
H14B H 0.903489 1.153027 0.552211 0.100 Uiso 1 1 calc R U . . .
H14C H 0.880615 1.085872 0.518410 0.100 Uiso 1 1 calc R U . . .
C15 C 0.4285(3) 0.2109(3) 0.60137(6) 0.0331(5) Uani 1 1 d . . . . .
C16 C 0.5372(3) 0.2740(3) 0.62555(6) 0.0364(6) Uani 1 1 d . . . . .
C17 C 0.6932(3) 0.3272(3) 0.61958(6) 0.0360(6) Uani 1 1 d . . . . .
C18 C 0.7381(3) 0.3168(3) 0.58940(6) 0.0374(6) Uani 1 1 d . . . . .
H18 H 0.841798 0.352729 0.585269 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6318(3) 0.2541(3) 0.56533(6) 0.0368(6) Uani 1 1 d . . . . .
H19 H 0.664399 0.248832 0.545317 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4767(3) 0.1992(3) 0.57126(6) 0.0343(5) Uani 1 1 d . . . . .
C21 C 0.4290(3) 0.0870(3) 0.51105(6) 0.0388(6) Uani 1 1 d . . . . .
C22 C 0.4828(4) 0.1808(4) 0.48503(7) 0.0494(7) Uani 1 1 d . . . . .
H22 H 0.469373 0.265966 0.483217 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5573(4) 0.1466(5) 0.46155(7) 0.0574(9) Uani 1 1 d . . . . .
H23 H 0.593166 0.208814 0.443939 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5778(4) 0.0216(5) 0.46434(8) 0.0585(9) Uani 1 1 d . . . . .
H24 H 0.628475 -0.000124 0.448715 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5238(5) -0.0716(4) 0.49016(8) 0.0578(8) Uani 1 1 d . . . . .
H25 H 0.538519 -0.155992 0.492027 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4478(4) -0.0403(4) 0.51332(7) 0.0480(7) Uani 1 1 d . . . . .
H26 H 0.409178 -0.105102 0.530523 0.058 Uiso 1 1 calc R U . . .
C27 C -0.1114(4) -0.2117(5) 0.62736(9) 0.0664(10) Uani 1 1 d . . . . .
H27A H -0.115865 -0.271709 0.609529 0.100 Uiso 1 1 calc R U . . .
H27B H -0.210950 -0.222255 0.630814 0.100 Uiso 1 1 calc R U . . .
H27C H -0.081741 -0.247785 0.645341 0.100 Uiso 1 1 calc R U . . .
C28 C 0.2128(4) -0.1119(4) 0.61187(9) 0.0581(8) Uani 1 1 d . . . . .
H28A H 0.191345 -0.157946 0.591547 0.087 Uiso 1 1 calc R U . . .
H28B H 0.159644 -0.190595 0.627271 0.087 Uiso 1 1 calc R U . . .
H28C H 0.321852 -0.061111 0.615721 0.087 Uiso 1 1 calc R U . . .
C29 C 0.4862(4) 0.2858(5) 0.65814(7) 0.0564(9) Uani 1 1 d . . . . .
H29A H 0.537440 0.255112 0.672973 0.085 Uiso 1 1 calc R U . . .
H29B H 0.376621 0.219461 0.659935 0.085 Uiso 1 1 calc R U . . .
H29C H 0.512192 0.390467 0.662156 0.085 Uiso 1 1 calc R U . . .
C30 C 0.8132(4) 0.3950(4) 0.64492(7) 0.0473(7) Uani 1 1 d . . . . .
H30A H 0.800330 0.470297 0.656340 0.071 Uiso 1 1 calc R U . . .
H30B H 0.914244 0.443490 0.635781 0.071 Uiso 1 1 calc R U . . .
H30C H 0.801422 0.314571 0.658766 0.071 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
C21 S1 C20 101.85(13) . . ?
C7 N1 H1 115.3 . . ?
C7 N1 C8 129.4(3) . . ?
C8 N1 H1 115.3 . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 C15 119.2(3) . . ?
C6 C1 C15 120.6(3) . . ?
C1 C2 C28 120.1(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C28 120.1(3) . . ?
C2 C3 C27 121.8(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 C27 119.4(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 126.1(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 115.4(3) . . ?
O1 C7 N1 122.4(3) . . ?
O1 C7 C6 121.0(3) . . ?
N1 C7 C6 116.5(3) . . ?
C9 C8 N1 124.3(3) . . ?
C13 C8 N1 117.3(3) . . ?
C13 C8 C9 118.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.7(3) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C14 121.7(3) . . ?
C12 C11 C10 116.7(3) . . ?
C12 C11 C14 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C1 119.9(2) . . ?
C16 C15 C20 119.8(2) . . ?
C20 C15 C1 120.3(2) . . ?
C15 C16 C29 120.2(3) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 C29 119.7(3) . . ?
C16 C17 C30 121.7(2) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C30 119.5(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 S1 117.0(2) . . ?
C19 C20 S1 122.9(2) . . ?
C19 C20 C15 119.9(2) . . ?
C22 C21 S1 120.8(2) . . ?
C26 C21 S1 119.4(2) . . ?
C26 C21 C22 119.8(3) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C3 C27 H27A 109.5 . . ?
C3 C27 H27B 109.5 . . ?
C3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 109.5 . . ?
C16 C29 H29B 109.5 . . ?
C16 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
C17 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 C20 1.783(3) . ?
S1 C21 1.777(3) . ?
O1 C7 1.220(4) . ?
N1 H1 0.8600 . ?
N1 C7 1.352(4) . ?
N1 C8 1.408(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.414(4) . ?
C1 C15 1.492(4) . ?
C2 C3 1.407(4) . ?
C2 C28 1.499(5) . ?
C3 C4 1.385(5) . ?
C3 C27 1.509(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(4) . ?
C6 C7 1.497(5) . ?
C8 C9 1.392(4) . ?
C8 C13 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(5) . ?
C11 C12 1.386(5) . ?
C11 C14 1.506(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.405(4) . ?
C15 C20 1.405(4) . ?
C16 C17 1.399(4) . ?
C16 C29 1.514(4) . ?
C17 C18 1.393(4) . ?
C17 C30 1.507(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(4) . ?
C21 C22 1.384(4) . ?
C21 C26 1.381(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
S1 C21 C22 C23 -180.0(3) . . . . ?
S1 C21 C26 C25 -179.0(3) . . . . ?
N1 C8 C9 C10 -179.9(3) . . . . ?
N1 C8 C13 C12 -179.7(3) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C1 C2 C3 C27 178.0(3) . . . . ?
C1 C6 C7 O1 -150.3(3) . . . . ?
C1 C6 C7 N1 34.0(4) . . . . ?
C1 C15 C16 C17 -177.5(3) . . . . ?
C1 C15 C16 C29 2.1(4) . . . . ?
C1 C15 C20 S1 1.3(3) . . . . ?
C1 C15 C20 C19 176.6(3) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
C2 C1 C6 C7 -178.9(3) . . . . ?
C2 C1 C15 C16 -97.4(3) . . . . ?
C2 C1 C15 C20 84.2(3) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 -2.0(4) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 O1 28.6(4) . . . . ?
C5 C6 C7 N1 -147.1(3) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C6 C1 C2 C28 -179.0(3) . . . . ?
C6 C1 C15 C16 78.0(3) . . . . ?
C6 C1 C15 C20 -100.4(3) . . . . ?
C7 N1 C8 C9 -10.0(5) . . . . ?
C7 N1 C8 C13 169.1(3) . . . . ?
C8 N1 C7 O1 10.7(5) . . . . ?
C8 N1 C7 C6 -173.7(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C9 C10 C11 C14 178.7(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C8 -0.4(6) . . . . ?
C13 C8 C9 C10 1.0(5) . . . . ?
C14 C11 C12 C13 -178.3(4) . . . . ?
C15 C1 C2 C3 175.4(3) . . . . ?
C15 C1 C2 C28 -3.6(4) . . . . ?
C15 C1 C6 C5 -173.1(2) . . . . ?
C15 C1 C6 C7 5.7(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C17 C30 -179.7(3) . . . . ?
C16 C15 C20 S1 -177.1(2) . . . . ?
C16 C15 C20 C19 -1.8(4) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 S1 176.5(2) . . . . ?
C18 C19 C20 C15 1.6(4) . . . . ?
C20 S1 C21 C22 -106.3(3) . . . . ?
C20 S1 C21 C26 74.5(3) . . . . ?
C20 C15 C16 C17 0.9(4) . . . . ?
C20 C15 C16 C29 -179.5(3) . . . . ?
C21 S1 C20 C15 -166.3(2) . . . . ?
C21 S1 C20 C19 18.6(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C21 C26 C25 1.8(5) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C21 -1.6(5) . . . . ?
C26 C21 C22 C23 -0.8(5) . . . . ?
C27 C3 C4 C5 -177.7(3) . . . . ?
C28 C2 C3 C4 176.5(3) . . . . ?
C28 C2 C3 C27 -3.0(5) . . . . ?
C29 C16 C17 C18 -179.3(3) . . . . ?
C29 C16 C17 C30 0.7(4) . . . . ?
C30 C17 C18 C19 179.5(3) . . . . ?
