#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:12:09 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133124.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_7133124
loop_
_publ_author_name
'Li, Jia'
'Li, Liang'
'Mao, Mingming'
'Li, Rui-Peng'
'Huo, Xing'
'Tang, Shouchu'
_publ_section_title
;
 Site-selective synthesis of indanyl-substituted indole derivatives
 via 1,3-dithiane induced Nazarov cyclization.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6540
_journal_page_last               6543
_journal_paper_doi               10.1039/d4cc01963f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '2(C23 H24 Br N O3 S2)'
_chemical_formula_sum            'C46 H48 Br2 N2 O6 S4'
_chemical_formula_weight         1012.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-08-31 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                114.8860(10)
_cell_angle_beta                 90.4100(10)
_cell_angle_gamma                117.9530(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3806(2)
_cell_length_b                   13.8640(2)
_cell_length_c                   15.8118(2)
_cell_measurement_reflns_used    40543
_cell_measurement_temperature    302.74(10)
_cell_measurement_theta_max      75.9390
_cell_measurement_theta_min      3.1810
_cell_volume                     2272.67(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.74(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -57.00   0.50    0.20    --  -46.45 133.00 178.00   50
  2  ω   -117.00 -72.00   0.50    0.20    --  -46.45-133.00 109.00   90
  3  ω   -113.00 -87.00   0.50    0.20    --  -46.45-136.00 -67.00   52
  4  ω    -65.00 -40.00   0.50    0.20    --  -46.45 136.00  -3.00   50
  5  ω     72.00 118.00   0.50    0.20    --   46.45 136.00  -3.00   92
  6  ω     52.00 100.00   0.50    0.20    --   46.45-136.00 -67.00   96
  7  ω     22.00  98.00   0.50    0.20    --   46.45-133.00 109.00  152
  8  ω   -120.00 -30.00   0.50    0.60    -- -102.00 136.00  -3.00  180
  9  ω   -145.00-120.00   0.50    0.60    -- -102.00-136.00 -67.00   50
 10  ω   -146.00-121.00   0.50    0.60    -- -102.00-133.00 109.00   50
 11  ω   -117.00 -31.00   0.50    0.60    -- -102.00 133.00 178.00  172
 12  ω     72.00 116.00   0.50    0.60    --  103.99-133.00 109.00   88
 13  ω     94.00 120.00   0.50    0.60    --  103.99-136.00 -67.00   52
 14  ω    121.00 146.00   0.50    0.60    --  103.99 136.00  -3.00   50
 15  ω    107.00 133.00   0.50    0.60    --  103.99 133.00 178.00   52
 16  ω    -21.00   5.00   0.50    0.20    --   14.00 103.00 118.79   52
 17  ω     -7.00  33.00   0.50    0.20    --   22.00  91.00 -27.65   80
 18  ω      2.00  33.00   0.50    0.20    --   26.00  82.00 100.20   62
 19  ω     13.00  38.00   0.50    0.20    --   42.00  90.00  39.62   50
 20  ω     12.00  37.00   0.50    0.20    --   42.00  92.00-131.68   50
 21  ω     16.00  41.00   0.50    0.20    --   42.00  85.00 112.74   50
 22  ω     35.00  88.00   0.50    0.20    --   46.45  37.00-120.00  106
 23  ω     83.00 118.00   0.50    0.20    --   46.45  77.00-150.00   70
 24  ω     25.00  60.00   0.50    0.20    --   46.45  77.00   0.00   70
 25  ω     35.00  68.00   0.50    0.20    --   46.45  19.00 120.00   66
 26  ω     24.00  50.00   0.50    0.20    --   46.45  77.00-150.00   52
 27  ω     83.00 109.00   0.50    0.20    --   50.00  75.00 -31.13   52
 28  ω     28.00  59.00   0.50    0.20    --   50.00  75.00 -31.13   62
 29  ω     33.00  61.00   0.50    0.20    --   54.00  74.00 121.35   56
 30  ω     33.00  70.00   0.50    0.20    --   54.00  76.00  73.81   74
 31  ω     31.00  56.00   0.50    0.20    --   54.00  77.00 157.17   50
 32  ω     33.00  59.00   0.50    0.20    --   54.00  73.00  65.65   52
 33  ω     35.00  68.00   0.50    0.20    --   58.00  77.00-124.16   66
 34  ω     36.00  62.00   0.50    0.20    --   58.00  76.00 -19.70   52
 35  ω     37.00  65.00   0.50    0.20    --   58.00  74.00-141.60   56
 36  ω     36.00  69.00   0.50    0.20    --   58.00  75.00  20.65   66
 37  ω     40.00  65.00   0.50    0.20    --   62.00  76.00 150.34   50
 38  ω     41.00  66.00   0.50    0.20    --   62.00  74.00 -82.89   50
 39  ω    -78.00 -45.00   0.50    0.20    --  -66.00 -72.00  22.30   66
 40  ω     43.00  68.00   0.50    0.20    --   66.00  77.00 -59.73   50
 41  ω     45.00  73.00   0.50    0.20    --   66.00  73.00 179.53   56
 42  ω     44.00  81.00   0.50    0.20    --   66.00  76.00 104.81   74
 43  ω     43.00  69.00   0.50    0.20    --   66.00  77.00-106.75   52
 44  ω    -81.00 -55.00   0.50    0.20    --  -74.00 -72.00  78.56   52
 45  ω    -79.00 -53.00   0.50    0.20    --  -74.00 -73.00   9.76   52
 46  ω    -77.00 -51.00   0.50    0.20    --  -74.00 -76.00  65.96   52
 47  ω    -90.00 -54.00   0.50    0.20    --  -74.00 -74.00 -50.25   72
 48  ω    -76.00 -51.00   0.50    0.20    --  -74.00 -77.00-155.83   50
 49  ω    -82.00 -56.00   0.50    0.20    --  -74.00 -64.00-160.58   52
 50  ω    -84.00 -57.00   0.50    0.60    --  -78.00 -72.00-105.39   54
 51  ω    -84.00 -58.00   0.50    0.60    --  -78.00 -69.00 -23.39   52
 52  ω    -94.00 -58.00   0.50    0.60    --  -78.00 -71.00  37.41   72
 53  ω    -83.00 -57.00   0.50    0.60    --  -78.00 -73.00   0.95   52
 54  ω   -101.00 -60.00   0.50    0.60    --  -82.00 -74.00 127.33   82
 55  ω    -92.00 -59.00   0.50    0.60    --  -82.00 -77.00 161.34   66
 56  ω    -88.00 -63.00   0.50    0.60    --  -82.00 -68.00-104.05   50
 57  ω   -101.00 -61.00   0.50    0.60    --  -82.00 -74.00 139.34   80
 58  ω   -152.00-127.00   0.50    0.60    --  -82.00 -74.00 -28.87   50
 59  ω    -96.00 -62.00   0.50    0.60    --  -82.00 -70.00 -69.80   68
 60  ω   -124.00 -60.00   0.50    0.60    --  -82.00 -74.00 -28.87  128
 61  ω    -89.00 -63.00   0.50    0.60    --  -82.00 -67.00  97.01   52
 62  ω    -91.00 -65.00   0.50    0.60    --  -86.00 -73.00  64.64   52
 63  ω    -91.00 -65.00   0.50    0.60    --  -86.00 -72.00 178.19   52
 64  ω   -100.00 -68.00   0.50    0.60    --  -90.00 -75.00 -33.35   64
 65  ω   -162.00-112.00   0.50    0.60    --  -90.00 -75.00 -33.35  100
 66  ω   -101.00 -69.00   0.50    0.60    --  -90.00 -72.00   3.45   64
 67  ω     68.00 102.00   0.50    0.60    --   90.00  75.00  70.43   68
 68  ω   -145.00-120.00   0.50    0.60    --  -90.00 -72.00   3.45   50
 69  ω   -102.00 -68.00   0.50    0.60    --  -90.00 -75.00-148.25   68
 70  ω   -134.00 -72.00   0.50    0.60    --  -90.00 -71.00  41.42  124
 71  ω   -154.00 -71.00   0.50    0.60    --  -90.00 -67.00  95.41  166
 72  ω   -109.00 -69.00   0.50    0.60    --  -90.00 -73.00 112.10   80
 73  ω   -161.00-118.00   0.50    0.60    --  -90.00 -75.00-148.25   86
 74  ω   -160.00-117.00   0.50    0.60    --  -90.00 -73.00 112.10   86
 75  ω   -102.00 -68.00   0.50    0.60    --  -90.00 -75.00-162.23   68
 76  ω   -153.00-127.00   0.50    0.60    --  -94.00 -75.00 134.03   52
 77  ω   -163.00 -75.00   0.50    0.60    --  -94.00 -67.00  14.26  176
 78  ω   -166.00 -79.00   0.50    0.60    --  -94.00 -66.00 144.05  174
 79  ω   -166.00 -76.00   0.50    0.60    --  -94.00 -70.00  82.93  180
 80  ω   -101.00 -75.00   0.50    0.60    --  -94.00 -68.00 -73.63   52
 81  ω   -167.00 -72.00   0.50    0.60    --  -94.00 -75.00-115.20  190
 82  ω   -116.00 -73.00   0.50    0.60    --  -94.00 -72.00  33.74   86
 83  ω   -104.00 -76.00   0.50    0.60    --  -94.00 -66.00-137.72   56
 84  ω   -167.00-120.00   0.50    0.60    --  -94.00 -66.00-137.72   94
 85  ω   -134.00 -77.00   0.50    0.60    --  -94.00 -66.00  48.63  114
 86  ω   -161.00-135.00   0.50    0.60    --  -94.00 -66.00  48.63   52
 87  ω    -98.00 -73.00   0.50    0.60    --  -94.00 -75.00 134.03   50
 88  ω   -169.00 -75.00   0.50    0.60    --  -98.00 -77.00  -6.90  188
 89  ω   -103.00 -77.00   0.50    0.60    --  -98.00 -76.00-172.19   52
 90  ω   -153.00-108.00   0.50    0.60    --  -98.00 -76.00-172.19   90
 91  ω   -106.00 -81.00   0.50    0.60    -- -102.00 -76.00 -19.88   50
 92  ω   -175.00-130.00   0.50    0.60    -- -102.00 -76.00 -19.88   90
 93  ω   -169.00 -82.00   0.50    0.60    -- -102.00 -69.00-104.56  174
 94  ω   -158.00 -80.00   0.50    0.60    -- -102.00 -74.00 161.77  156
 95  ω   -135.00 -85.00   0.50    0.60    -- -102.00 -69.00 -73.42  100
 96  ω   -110.00 -82.00   0.50    0.60    -- -102.00 -70.00 -44.65   56
 97  ω   -164.00-127.00   0.50    0.60    -- -102.00 -70.00 -44.65   74
 98  ω   -111.00 -86.00   0.50    0.60    -- -102.00 -68.00 -54.59   50
 99  ω   -175.00-149.00   0.50    0.60    -- -102.00 -68.00 -54.59   52
100  ω    -59.00 -33.00   0.50    0.60    -- -102.00 135.00 112.02   52
101  ω   -119.00 -71.00   0.50    0.60    -- -102.00 135.00 112.02   96
102  ω   -108.00 -42.00   0.50    0.60    -- -102.00 109.00 -98.14  132
103  ω   -148.00 -79.00   0.50    0.60    -- -102.00 -77.00-180.00  138
104  ω   -135.00 -81.00   0.50    0.60    -- -102.00 -72.00 -85.15  108
105  ω     43.00  72.00   0.50    0.60    --  103.99 -61.00-120.00   58
106  ω     34.00 108.00   0.50    0.60    --  103.99-125.00   0.00  148
107  ω     36.00 102.00   0.50    0.60    --  103.99 -94.00   0.00  132
108  ω     40.00  99.00   0.50    0.60    --  103.99 -94.00 150.00  118
109  ω     37.00  73.00   0.50    0.60    --  103.99 -61.00 150.00   72
110  ω     40.00  67.00   0.50    0.60    --  103.99 -61.00 120.00   54
111  ω    116.00 170.00   0.50    0.60    --  103.99  77.00 -30.00  108
112  ω     83.00 111.00   0.50    0.60    --  103.99-125.00 -30.00   56
113  ω     41.00  91.00   0.50    0.60    --  103.99 -94.00  90.00  100
114  ω     39.00  70.00   0.50    0.60    --  103.99 -61.00 -30.00   62
;
_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      -0.0077492000
_diffrn_orient_matrix_UB_12      -0.1164704000
_diffrn_orient_matrix_UB_13      -0.0042966000
_diffrn_orient_matrix_UB_21      0.1073661000
_diffrn_orient_matrix_UB_22      0.0836550000
_diffrn_orient_matrix_UB_23      0.0871831000
_diffrn_orient_matrix_UB_31      -0.0811418000
_diffrn_orient_matrix_UB_32      -0.0020946000
_diffrn_orient_matrix_UB_33      0.0686954000
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74877
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.296
_diffrn_reflns_theta_min         3.186
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
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    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00027(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+1.2331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8066
_reflns_number_total             9090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01963f2.cif
_cod_data_source_block           lijia_0427_3_auto
_cod_depositor_comments          'Adding full bibliography for 7133124.cif.'
_cod_original_cell_volume        2272.66(6)
_cod_database_code               7133124
_shelx_shelxl_version_number     2018/1
_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 99.95
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C33(H33A,
 H33B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C17(H17), N2(H2A), C25(H25), C26(H26),
  C27(H27), C30(H30), C40(H40)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_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 1.804
_oxdiff_exptl_absorpt_empirical_full_min 0.307
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 1.16536(3) 0.84637(3) 0.70436(2) 0.08239(12) Uani 1 1 d . . . . .
S1 S 1.14526(5) 0.52024(5) 0.97184(4) 0.05146(14) Uani 1 1 d . . . . .
S2 S 1.16214(5) 0.29080(6) 0.87134(5) 0.05714(15) Uani 1 1 d . . . . .
O1 O 0.73817(17) 0.24454(18) 0.66859(15) 0.0789(6) Uani 1 1 d . . . . .
O2 O 0.60526(15) 0.13756(17) 0.77423(16) 0.0731(5) Uani 1 1 d . . . . .
O3 O 0.71069(13) 0.11956(16) 0.91042(13) 0.0595(4) Uani 1 1 d . . . . .
N1 N 0.94106(16) 0.54021(18) 0.82515(14) 0.0532(4) Uani 1 1 d . . . . .
H1 H 0.898051 0.499282 0.852293 0.064 Uiso 1 1 calc R U . . .
C1 C 0.95883(19) 0.6521(2) 0.83809(17) 0.0510(5) Uani 1 1 d . . . . .
C2 C 0.9156(2) 0.7245(3) 0.8943(2) 0.0621(6) Uani 1 1 d . . . . .
H2 H 0.866973 0.700611 0.932232 0.075 Uiso 1 1 calc R U . . .
C3 C 0.9476(2) 0.8329(3) 0.8916(2) 0.0684(7) Uani 1 1 d . . . . .
H3 H 0.919222 0.882545 0.928017 0.082 Uiso 1 1 calc R U . . .
C4 C 1.0219(2) 0.8705(2) 0.8354(2) 0.0682(7) Uani 1 1 d . . . . .
H4 H 1.042358 0.944307 0.834947 0.082 Uiso 1 1 calc R U . . .
C5 C 1.0643(2) 0.7978(2) 0.78085(18) 0.0581(6) Uani 1 1 d . . . . .
C6 C 1.03393(19) 0.6862(2) 0.78047(16) 0.0498(5) Uani 1 1 d . . . . .
C7 C 1.0605(2) 0.5913(2) 0.73400(16) 0.0516(5) Uani 1 1 d . . . . .
H7 H 1.108706 0.589420 0.691997 0.062 Uiso 1 1 calc R U . . .
C8 C 1.00221(19) 0.5034(2) 0.76246(16) 0.0501(5) Uani 1 1 d . . . . .
C9 C 0.9968(2) 0.3819(2) 0.73114(17) 0.0531(5) Uani 1 1 d . . . . .
H9 H 0.975659 0.335773 0.660531 0.064 Uiso 1 1 calc R U . . .
C10 C 1.1125(2) 0.3962(2) 0.77052(18) 0.0559(5) Uani 1 1 d . . . . .
H10A H 1.126099 0.335024 0.721944 0.067 Uiso 1 1 calc R U . . .
H10B H 1.178326 0.478648 0.788882 0.067 Uiso 1 1 calc R U . . .
C11 C 1.09670(19) 0.3752(2) 0.85960(16) 0.0465(5) Uani 1 1 d . . . . .
C12 C 0.96493(18) 0.29808(19) 0.84026(15) 0.0448(4) Uani 1 1 d . . . . .
C13 C 0.9102(2) 0.3014(2) 0.76801(16) 0.0497(5) Uani 1 1 d . . . . .
C14 C 0.7885(2) 0.2382(2) 0.74068(18) 0.0560(5) Uani 1 1 d . . . . .
C15 C 0.72357(19) 0.1790(2) 0.79046(18) 0.0544(5) Uani 1 1 d . . . . .
C16 C 0.78122(18) 0.17746(19) 0.86422(16) 0.0484(5) Uani 1 1 d . . . . .
C17 C 0.90260(18) 0.23565(19) 0.88851(16) 0.0465(5) Uani 1 1 d . . . . .
H17 H 0.940779 0.232648 0.935899 0.056 Uiso 1 1 calc R U . . .
C18 C 1.3022(2) 0.5988(2) 0.9853(2) 0.0613(6) Uani 1 1 d . . . . .
H18A H 1.318122 0.614544 0.931193 0.074 Uiso 1 1 calc R U . . .
H18B H 1.339247 0.678789 1.043493 0.074 Uiso 1 1 calc R U . . .
C19 C 1.3568(2) 0.5269(3) 0.9907(2) 0.0706(7) Uani 1 1 d . . . . .
H19A H 1.441157 0.578952 1.005186 0.085 Uiso 1 1 calc R U . . .
H19B H 1.338581 0.508586 1.043388 0.085 Uiso 1 1 calc R U . . .
C20 C 1.3160(2) 0.4061(3) 0.8990(2) 0.0687(7) Uani 1 1 d . . . . .
H20A H 1.362213 0.371302 0.905023 0.082 Uiso 1 1 calc R U . . .
H20B H 1.330166 0.423730 0.845667 0.082 Uiso 1 1 calc R U . . .
C21 C 0.6487(4) 0.1319(4) 0.5909(3) 0.1205(17) Uani 1 1 d . . . . .
H21A H 0.649491 0.140019 0.533507 0.181 Uiso 1 1 calc R U . . .
H21B H 0.574283 0.113313 0.605261 0.181 Uiso 1 1 calc R U . . .
H21C H 0.661536 0.065824 0.581155 0.181 Uiso 1 1 calc R U . . .
C22 C 0.5251(3) 0.0104(3) 0.7439(3) 0.0894(10) Uani 1 1 d . . . . .
H22A H 0.536572 -0.040013 0.685678 0.134 Uiso 1 1 calc R U . . .
H22B H 0.446607 -0.006475 0.732297 0.134 Uiso 1 1 calc R U . . .
H22C H 0.537515 -0.008828 0.793287 0.134 Uiso 1 1 calc R U . . .
C23 C 0.7671(2) 0.1351(3) 0.9956(2) 0.0690(7) Uani 1 1 d . . . . .
H23A H 0.818063 0.102809 0.980418 0.103 Uiso 1 1 calc R U . . .
H23B H 0.709323 0.091067 1.022002 0.103 Uiso 1 1 calc R U . . .
H23C H 0.812047 0.222032 1.041951 0.103 Uiso 1 1 calc R U . . .
Br2 Br 0.66436(3) 0.85057(3) 1.05741(2) 0.08425(12) Uani 1 1 d . . . . .
S3 S 0.65400(5) 0.54305(5) 0.53381(4) 0.05403(15) Uani 1 1 d . . . . .
S4 S 0.70348(5) 0.33455(6) 0.46633(4) 0.05645(15) Uani 1 1 d . . . . .
O4 O 0.2965(2) 0.22808(19) 0.65366(16) 0.0927(7) Uani 1 1 d . . . . .
O5 O 0.14776(19) 0.09411(18) 0.47309(18) 0.0927(7) Uani 1 1 d . . . . .
O6 O 0.23144(16) 0.10792(18) 0.31977(15) 0.0766(5) Uani 1 1 d . . . . .
N2 N 0.46116(18) 0.53171(19) 0.70539(13) 0.0551(5) Uani 1 1 d . . . . .
H2A H 0.419246 0.487329 0.646851 0.066 Uiso 1 1 calc R U . . .
C24 C 0.46340(19) 0.6348(2) 0.77445(15) 0.0477(5) Uani 1 1 d . . . . .
C25 C 0.4023(2) 0.6908(2) 0.76858(18) 0.0550(5) Uani 1 1 d . . . . .
H25 H 0.350912 0.659816 0.711259 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4207(2) 0.7933(2) 0.85025(19) 0.0593(6) Uani 1 1 d . . . . .
H26 H 0.380994 0.832538 0.848233 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4979(2) 0.8405(2) 0.93701(19) 0.0597(6) Uani 1 1 d . . . . .
H27 H 0.508087 0.909549 0.991951 0.072 Uiso 1 1 calc R U . . .
C28 C 0.5583(2) 0.7847(2) 0.94051(16) 0.0521(5) Uani 1 1 d . . . . .
C29 C 0.54240(18) 0.6793(2) 0.85972(15) 0.0460(4) Uani 1 1 d . . . . .
C30 C 0.5868(2) 0.5982(2) 0.83845(16) 0.0520(5) Uani 1 1 d . . . . .
H30 H 0.640396 0.604435 0.881220 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5362(2) 0.5100(2) 0.74390(16) 0.0528(5) Uani 1 1 d . . . . .
C32 C 0.5528(3) 0.4030(3) 0.68447(18) 0.0638(7) Uani 1 1 d . . . . .
H32 H 0.551344 0.361284 0.721775 0.077 Uiso 1 1 calc R U . . .
C33 C 0.6675(3) 0.4415(3) 0.65094(18) 0.0680(7) Uani 1 1 d . . . . .
H33A H 0.722945 0.530045 0.690235 0.082 Uiso 1 1 calc R U . . .
H33B H 0.702959 0.396499 0.656107 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6330(2) 0.4085(2) 0.54457(16) 0.0513(5) Uani 1 1 d . . . . .
C35 C 0.5032(2) 0.3156(2) 0.51261(16) 0.0498(5) Uani 1 1 d . . . . .
C36 C 0.4595(3) 0.3093(2) 0.59043(18) 0.0583(6) Uani 1 1 d . . . . .
C37 C 0.3404(3) 0.2302(2) 0.5751(2) 0.0676(7) Uani 1 1 d . . . . .
C38 C 0.2659(3) 0.1611(2) 0.4835(2) 0.0684(7) Uani 1 1 d . . . . .
C39 C 0.3114(2) 0.1718(2) 0.40558(18) 0.0582(6) Uani 1 1 d . . . . .
C40 C 0.4312(2) 0.2472(2) 0.42028(16) 0.0508(5) Uani 1 1 d . . . . .
H40 H 0.462435 0.251655 0.368790 0.061 Uiso 1 1 calc R U . . .
C41 C 0.8124(2) 0.6393(3) 0.5679(2) 0.0768(8) Uani 1 1 d . . . . .
H41A H 0.834876 0.715277 0.565374 0.092 Uiso 1 1 calc R U . . .
H41B H 0.841129 0.662127 0.633961 0.092 Uiso 1 1 calc R U . . .
C42 C 0.8702(2) 0.5754(3) 0.5036(3) 0.0830(9) Uani 1 1 d . . . . .
H42A H 0.838609 0.548884 0.437136 0.100 Uiso 1 1 calc R U . . .
H42B H 0.953435 0.635035 0.520686 0.100 Uiso 1 1 calc R U . . .
C43 C 0.8528(2) 0.4636(3) 0.5114(2) 0.0763(8) Uani 1 1 d . . . . .
H43A H 0.879940 0.489484 0.578545 0.092 Uiso 1 1 calc R U . . .
H43B H 0.901047 0.435351 0.476071 0.092 Uiso 1 1 calc R U . . .
C44 C 0.2649(5) 0.1221(4) 0.6632(4) 0.136(2) Uani 1 1 d . . . . .
H44A H 0.213593 0.048781 0.603692 0.204 Uiso 1 1 calc R U . . .
H44B H 0.225520 0.123784 0.713872 0.204 Uiso 1 1 calc R U . . .
H44C H 0.333869 0.121217 0.678588 0.204 Uiso 1 1 calc R U . . .
C45 C 0.0848(4) -0.0356(3) 0.4044(4) 0.147(2) Uani 1 1 d . . . . .
H45A H 0.118057 -0.076226 0.419612 0.220 Uiso 1 1 calc R U . . .
H45B H 0.089714 -0.045724 0.340913 0.220 Uiso 1 1 calc R U . . .
H45C H 0.004210 -0.071976 0.406406 0.220 Uiso 1 1 calc R U . . .
C46 C 0.2690(3) 0.1368(3) 0.2452(2) 0.0744(8) Uani 1 1 d . . . . .
H46A H 0.304673 0.224667 0.268766 0.112 Uiso 1 1 calc R U . . .
H46B H 0.202926 0.092486 0.191480 0.112 Uiso 1 1 calc R U . . .
H46C H 0.324924 0.112635 0.224872 0.112 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'
Br Br -0.6763 1.2805 '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
C18 S1 C11 100.38(11) . . ?
C20 S2 C11 99.98(11) . . ?
C14 O1 C21 117.8(2) . . ?
C15 O2 C22 118.2(2) . . ?
C16 O3 C23 116.72(18) . . ?
C1 N1 H1 125.0 . . ?
C8 N1 H1 125.0 . . ?
C8 N1 C1 109.97(19) . . ?
N1 C1 C2 130.5(2) . . ?
N1 C1 C6 106.7(2) . . ?
C2 C1 C6 122.8(2) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 Br1 120.76(19) . . ?
C4 C5 C6 120.8(2) . . ?
C6 C5 Br1 118.4(2) . . ?
C1 C6 C7 107.22(19) . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C7 135.4(2) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 H7 126.3 . . ?
N1 C8 C9 122.5(2) . . ?
C7 C8 N1 108.7(2) . . ?
C7 C8 C9 128.8(2) . . ?
C8 C9 H9 109.0 . . ?
C8 C9 C10 114.30(19) . . ?
C8 C9 C13 113.4(2) . . ?
C10 C9 H9 109.0 . . ?
C13 C9 H9 109.0 . . ?
C13 C9 C10 102.05(18) . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 C9 106.10(18) . . ?
C11 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
S2 C11 S1 111.40(12) . . ?
C10 C11 S1 112.42(15) . . ?
C10 C11 S2 113.59(15) . . ?
C12 C11 S1 106.05(14) . . ?
C12 C11 S2 109.97(14) . . ?
C12 C11 C10 102.77(18) . . ?
C13 C12 C11 110.66(19) . . ?
C13 C12 C17 122.0(2) . . ?
C17 C12 C11 127.24(19) . . ?
C12 C13 C9 112.08(19) . . ?
C12 C13 C14 119.7(2) . . ?
C14 C13 C9 128.2(2) . . ?
O1 C14 C13 117.5(2) . . ?
O1 C14 C15 122.8(2) . . ?
C15 C14 C13 119.6(2) . . ?
O2 C15 C14 118.2(2) . . ?
O2 C15 C16 121.6(2) . . ?
C14 C15 C16 119.6(2) . . ?
O3 C16 C15 115.51(19) . . ?
O3 C16 C17 123.8(2) . . ?
C17 C16 C15 120.7(2) . . ?
C12 C17 C16 118.2(2) . . ?
C12 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
S1 C18 H18A 108.7 . . ?
S1 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 S1 114.11(18) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.8(2) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
S2 C20 H20A 108.8 . . ?
S2 C20 H20B 108.8 . . ?
C19 C20 S2 113.68(19) . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 S3 C34 101.06(13) . . ?
C43 S4 C34 100.30(12) . . ?
C37 O4 C44 115.8(2) . . ?
C38 O5 C45 117.9(3) . . ?
C39 O6 C46 117.8(2) . . ?
C24 N2 H2A 125.1 . . ?
C24 N2 C31 109.79(19) . . ?
C31 N2 H2A 125.1 . . ?
N2 C24 C25 130.0(2) . . ?
N2 C24 C29 107.00(19) . . ?
C25 C24 C29 123.0(2) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 C24 117.5(2) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(2) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 Br2 119.54(18) . . ?
C27 C28 C29 121.2(2) . . ?
C29 C28 Br2 119.24(18) . . ?
C24 C29 C30 107.02(19) . . ?
C28 C29 C24 116.9(2) . . ?
C28 C29 C30 136.0(2) . . ?
C29 C30 H30 126.3 . . ?
C31 C30 C29 107.4(2) . . ?
C31 C30 H30 126.3 . . ?
N2 C31 C32 121.8(2) . . ?
C30 C31 N2 108.8(2) . . ?
C30 C31 C32 129.5(2) . . ?
C31 C32 H32 109.1 . . ?
C31 C32 C33 114.0(2) . . ?
C31 C32 C36 112.3(2) . . ?
C33 C32 H32 109.1 . . ?
C36 C32 H32 109.1 . . ?
C36 C32 C33 102.8(2) . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 C32 106.3(2) . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
S4 C34 S3 111.49(13) . . ?
C33 C34 S3 111.89(17) . . ?
C33 C34 S4 113.75(15) . . ?
C35 C34 S3 107.14(14) . . ?
C35 C34 S4 108.16(15) . . ?
C35 C34 C33 103.8(2) . . ?
C36 C35 C34 110.9(2) . . ?
C36 C35 C40 121.8(2) . . ?
C40 C35 C34 127.3(2) . . ?
C35 C36 C32 111.6(2) . . ?
C35 C36 C37 119.1(2) . . ?
C37 C36 C32 129.1(2) . . ?
O4 C37 C36 118.8(3) . . ?
O4 C37 C38 120.6(3) . . ?
C38 C37 C36 120.5(2) . . ?
O5 C38 C37 118.6(2) . . ?
O5 C38 C39 121.4(3) . . ?
C37 C38 C39 119.6(2) . . ?
O6 C39 C38 115.8(2) . . ?
O6 C39 C40 124.3(2) . . ?
C40 C39 C38 119.8(2) . . ?
C35 C40 C39 119.1(2) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
S3 C41 H41A 108.9 . . ?
S3 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 S3 113.29(19) . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C41 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C41 113.3(3) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
S4 C43 H43A 108.6 . . ?
S4 C43 H43B 108.6 . . ?
C42 C43 S4 114.53(18) . . ?
C42 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
O4 C44 H44A 109.5 . . ?
O4 C44 H44B 109.5 . . ?
O4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
Br1 C5 1.898(3) . ?
S1 C11 1.836(2) . ?
S1 C18 1.815(2) . ?
S2 C11 1.819(2) . ?
S2 C20 1.816(3) . ?
O1 C14 1.374(3) . ?
O1 C21 1.411(4) . ?
O2 C15 1.385(3) . ?
O2 C22 1.414(3) . ?
O3 C16 1.365(3) . ?
O3 C23 1.421(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.376(3) . ?
N1 C8 1.375(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.412(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(4) . ?
C5 C6 1.400(3) . ?
C6 C7 1.424(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(3) . ?
C8 C9 1.507(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.555(3) . ?
C9 C13 1.508(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.551(3) . ?
C11 C12 1.515(3) . ?
C12 C13 1.380(3) . ?
C12 C17 1.384(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.390(4) . ?
C15 C16 1.407(3) . ?
C16 C17 1.392(3) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.514(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.514(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
Br2 C28 1.895(2) . ?
S3 C34 1.833(2) . ?
S3 C41 1.813(3) . ?
S4 C34 1.824(2) . ?
S4 C43 1.804(3) . ?
O4 C37 1.384(3) . ?
O4 C44 1.402(4) . ?
O5 C38 1.371(3) . ?
O5 C45 1.431(4) . ?
O6 C39 1.360(3) . ?
O6 C46 1.422(4) . ?
N2 H2A 0.8600 . ?
N2 C24 1.372(3) . ?
N2 C31 1.378(3) . ?
C24 C25 1.391(3) . ?
C24 C29 1.409(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.403(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(4) . ?
C28 C29 1.395(3) . ?
C29 C30 1.428(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(3) . ?
C31 C32 1.507(3) . ?
C32 H32 0.9800 . ?
C32 C33 1.550(4) . ?
C32 C36 1.512(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.548(3) . ?
C34 C35 1.508(3) . ?
C35 C36 1.385(3) . ?
C35 C40 1.385(3) . ?
C36 C37 1.390(4) . ?
C37 C38 1.388(4) . ?
C38 C39 1.411(4) . ?
C39 C40 1.390(3) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.521(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.514(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
Br1 C5 C6 C1 179.86(16) . . . . ?
Br1 C5 C6 C7 -0.2(4) . . . . ?
S1 C11 C12 C13 103.71(18) . . . . ?
S1 C11 C12 C17 -73.4(2) . . . . ?
S1 C18 C19 C20 65.0(3) . . . . ?
S2 C11 C12 C13 -135.71(17) . . . . ?
S2 C11 C12 C17 47.1(3) . . . . ?
O1 C14 C15 O2 -7.6(4) . . . . ?
O1 C14 C15 C16 -179.3(2) . . . . ?
O2 C15 C16 O3 7.3(3) . . . . ?
O2 C15 C16 C17 -170.7(2) . . . . ?
O3 C16 C17 C12 -175.9(2) . . . . ?
N1 C1 C2 C3 -179.0(2) . . . . ?
N1 C1 C6 C5 179.41(19) . . . . ?
N1 C1 C6 C7 -0.5(2) . . . . ?
N1 C8 C9 C10 -111.2(2) . . . . ?
N1 C8 C9 C13 5.2(3) . . . . ?
C1 N1 C8 C7 0.0(3) . . . . ?
C1 N1 C8 C9 -177.8(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C6 C7 C8 0.6(2) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C6 C7 179.7(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 Br1 -179.8(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
C5 C6 C7 C8 -179.4(2) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C7 C8 N1 -0.4(3) . . . . ?
C6 C7 C8 C9 177.3(2) . . . . ?
C7 C8 C9 C10 71.5(3) . . . . ?
C7 C8 C9 C13 -172.1(2) . . . . ?
C8 N1 C1 C2 -179.9(2) . . . . ?
C8 N1 C1 C6 0.3(2) . . . . ?
C8 C9 C10 C11 98.5(2) . . . . ?
C8 C9 C13 C12 -107.4(2) . . . . ?
C8 C9 C13 C14 70.0(3) . . . . ?
C9 C10 C11 S1 -89.8(2) . . . . ?
C9 C10 C11 S2 142.58(16) . . . . ?
C9 C10 C11 C12 23.8(2) . . . . ?
C9 C13 C14 O1 2.7(4) . . . . ?
C9 C13 C14 C15 -173.2(2) . . . . ?
C10 C9 C13 C12 16.0(3) . . . . ?
C10 C9 C13 C14 -166.6(2) . . . . ?
C10 C11 C12 C13 -14.5(2) . . . . ?
C10 C11 C12 C17 168.4(2) . . . . ?
C11 S1 C18 C19 -58.4(2) . . . . ?
C11 S2 C20 C19 60.6(2) . . . . ?
C11 C12 C13 C9 -1.1(3) . . . . ?
C11 C12 C13 C14 -178.6(2) . . . . ?
C11 C12 C17 C16 175.2(2) . . . . ?
C12 C13 C14 O1 179.9(2) . . . . ?
C12 C13 C14 C15 4.0(4) . . . . ?
C13 C9 C10 C11 -24.2(2) . . . . ?
C13 C12 C17 C16 -1.6(3) . . . . ?
C13 C14 C15 O2 168.0(2) . . . . ?
C13 C14 C15 C16 -3.6(4) . . . . ?
C14 C15 C16 O3 178.7(2) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C12 1.9(3) . . . . ?
C17 C12 C13 C9 176.2(2) . . . . ?
C17 C12 C13 C14 -1.3(3) . . . . ?
C18 S1 C11 S2 59.39(14) . . . . ?
C18 S1 C11 C10 -69.42(18) . . . . ?
C18 S1 C11 C12 179.02(15) . . . . ?
C18 C19 C20 S2 -66.1(3) . . . . ?
C20 S2 C11 S1 -60.19(15) . . . . ?
C20 S2 C11 C10 68.0(2) . . . . ?
C20 S2 C11 C12 -177.48(17) . . . . ?
C21 O1 C14 C13 129.7(3) . . . . ?
C21 O1 C14 C15 -54.5(4) . . . . ?
C22 O2 C15 C14 124.0(3) . . . . ?
C22 O2 C15 C16 -64.5(4) . . . . ?
C23 O3 C16 C15 -169.3(2) . . . . ?
C23 O3 C16 C17 8.6(3) . . . . ?
Br2 C28 C29 C24 -179.42(16) . . . . ?
Br2 C28 C29 C30 1.1(4) . . . . ?
S3 C34 C35 C36 -108.57(18) . . . . ?
S3 C34 C35 C40 68.4(2) . . . . ?
S3 C41 C42 C43 -65.5(3) . . . . ?
S4 C34 C35 C36 131.12(17) . . . . ?
S4 C34 C35 C40 -51.9(3) . . . . ?
O4 C37 C38 O5 2.1(4) . . . . ?
O4 C37 C38 C39 175.3(2) . . . . ?
O5 C38 C39 O6 -2.4(4) . . . . ?
O5 C38 C39 C40 175.7(2) . . . . ?
O6 C39 C40 C35 174.8(2) . . . . ?
N2 C24 C25 C26 179.1(2) . . . . ?
N2 C24 C29 C28 -179.74(19) . . . . ?
N2 C24 C29 C30 -0.1(2) . . . . ?
N2 C31 C32 C33 102.4(3) . . . . ?
N2 C31 C32 C36 -14.0(3) . . . . ?
C24 N2 C31 C30 0.5(3) . . . . ?
C24 N2 C31 C32 -179.5(2) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C24 C29 C30 C31 0.4(3) . . . . ?
C25 C24 C29 C28 -0.2(3) . . . . ?
C25 C24 C29 C30 179.5(2) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C26 C27 C28 Br2 179.00(18) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C27 C28 C29 C24 1.1(3) . . . . ?
C27 C28 C29 C30 -178.4(2) . . . . ?
C28 C29 C30 C31 180.0(3) . . . . ?
C29 C24 C25 C26 -0.3(3) . . . . ?
C29 C30 C31 N2 -0.6(3) . . . . ?
C29 C30 C31 C32 179.4(2) . . . . ?
C30 C31 C32 C33 -77.6(3) . . . . ?
C30 C31 C32 C36 166.0(2) . . . . ?
C31 N2 C24 C25 -179.8(2) . . . . ?
C31 N2 C24 C29 -0.2(3) . . . . ?
C31 C32 C33 C34 -100.8(2) . . . . ?
C31 C32 C36 C35 107.4(2) . . . . ?
C31 C32 C36 C37 -66.8(3) . . . . ?
C32 C33 C34 S3 96.0(2) . . . . ?
C32 C33 C34 S4 -136.57(18) . . . . ?
C32 C33 C34 C35 -19.2(2) . . . . ?
C32 C36 C37 O4 -3.6(4) . . . . ?
C32 C36 C37 C38 172.1(2) . . . . ?
C33 C32 C36 C35 -15.6(3) . . . . ?
C33 C32 C36 C37 170.1(3) . . . . ?
C33 C34 C35 C36 10.0(2) . . . . ?
C33 C34 C35 C40 -173.0(2) . . . . ?
C34 S3 C41 C42 59.0(3) . . . . ?
C34 S4 C43 C42 -59.9(2) . . . . ?
C34 C35 C36 C32 3.7(3) . . . . ?
C34 C35 C36 C37 178.6(2) . . . . ?
C34 C35 C40 C39 -175.6(2) . . . . ?
C35 C36 C37 O4 -177.4(2) . . . . ?
C35 C36 C37 C38 -1.8(4) . . . . ?
C36 C32 C33 C34 21.0(3) . . . . ?
C36 C35 C40 C39 1.1(3) . . . . ?
C36 C37 C38 O5 -173.4(2) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 O6 -175.4(2) . . . . ?
C37 C38 C39 C40 2.7(4) . . . . ?
C38 C39 C40 C35 -3.1(3) . . . . ?
C40 C35 C36 C32 -173.5(2) . . . . ?
C40 C35 C36 C37 1.4(3) . . . . ?
C41 S3 C34 S4 -58.74(16) . . . . ?
C41 S3 C34 C33 69.9(2) . . . . ?
C41 S3 C34 C35 -176.90(17) . . . . ?
C41 C42 C43 S4 66.6(3) . . . . ?
C43 S4 C34 S3 58.48(16) . . . . ?
C43 S4 C34 C33 -69.2(2) . . . . ?
C43 S4 C34 C35 176.03(17) . . . . ?
C44 O4 C37 C36 -106.9(4) . . . . ?
C44 O4 C37 C38 77.5(5) . . . . ?
C45 O5 C38 C37 -126.8(4) . . . . ?
C45 O5 C38 C39 60.2(5) . . . . ?
C46 O6 C39 C38 166.4(2) . . . . ?
C46 O6 C39 C40 -11.6(4) . . . . ?
