#------------------------------------------------------------------------------
#$Date: 2022-03-14 23:54:03 +0100 (lun 14 de mar de 2022) $
#$Revision: 273680 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/98/7129825.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_7129825
loop_
_publ_author_name
'Yang, Kai-Xuan'
'Ji, Dong-Sheng'
'Zheng, Haixue'
'Gu, Yucheng'
'Xu, Peng-Fei'
_publ_section_title
;
 Organocatalytic inverse-electron-demand Diels--Alder reaction between
 5-alkenyl thiazolones and β,γ-unsaturated carbonyl compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00457G
_journal_year                    2022
_chemical_formula_moiety         '2(C32 H25 N O2 S)'
_chemical_formula_sum            'C64 H50 N2 O4 S2'
_chemical_formula_weight         975.18
_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             2021-09-13
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-10-13 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.4821(10)
_cell_angle_beta                 90.1949(8)
_cell_angle_gamma                109.3327(13)
_cell_formula_units_Z            2
_cell_length_a                   9.37881(10)
_cell_length_b                   10.99282(19)
_cell_length_c                   26.0777(2)
_cell_measurement_reflns_used    51471
_cell_measurement_temperature    280.0(2)
_cell_measurement_theta_max      77.3330
_cell_measurement_theta_min      3.3860
_cell_volume                     2523.63(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280.0(2)
_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 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  68.00   0.50    0.05    --   56.00  78.00-165.14   70
  2  ω     45.00  79.00   0.50    0.05    --   68.00  78.00-142.74   68
  3  ω     29.00  54.00   0.50    0.05    --   52.00  78.00 -98.17   50
  4  ω     41.00  66.00   0.50    0.05    --   64.00  77.00 -42.00   50
  5  ω     30.00  59.00   0.50    0.05    --   52.00  76.00-119.54   58
  6  ω     42.00  68.00   0.50    0.05    --   64.00  77.00  24.32   52
  7  ω     34.00  89.00   0.50    0.05    --   56.00  76.00   6.99  110
  8  ω     42.00  71.00   0.50    0.05    --   64.00  75.00  54.54   58
  9  ω     82.00 108.00   0.50    0.05    --   64.00  72.00  20.22   52
 10  ω     45.00  73.00   0.50    0.05    --   68.00  78.00  71.06   56
 11  ω     46.00  72.00   0.50    0.05    --   68.00  75.00  96.42   52
 12  ω     33.00  58.00   0.50    0.05    --   56.00  77.00 120.93   50
 13  ω     41.00  66.00   0.50    0.05    --   64.00  77.00 161.84   50
 14  ω     43.00  68.00   0.50    0.05    --   64.00  72.00  20.22   50
 15  ω    102.00 131.00   0.50    0.05    --   60.00  71.00 -52.33   58
 16  ω     43.00  73.00   0.50    0.05    --   60.00  71.00 -52.33   60
 17  ω     -3.00  51.00   0.50    0.05    --   12.00  58.00 -59.28  108
 18  ω     73.00  98.00   0.50    0.05    --  107.75 -99.00-120.00   50
 19  ω     30.00  92.00   0.50    0.05    --   47.57-122.00-110.00  124
 20  ω     45.00 102.00   0.50    0.05    --   47.57-150.00  87.00  114
 21  ω     56.00 110.00   0.50    0.05    --  107.75-122.00-110.00  108
 22  ω     51.00 129.00   0.50    0.05    --  107.75-150.00  87.00  156
 23  ω     39.00 112.00   0.50    0.05    --  107.75-125.00 120.00  146
 24  ω     38.00 112.00   0.50    0.05    --  107.75-125.00  90.00  148
 25  ω     81.00 106.00   0.50    0.05    --  107.75 -99.00  90.00   50
 26  ω     37.00  62.00   0.50    0.05    --  107.75 -57.00  90.00   50
 27  ω    102.00 135.00   0.50    0.05    --  107.75 122.00 -29.00   66
 28  ω     88.00 113.00   0.50    0.05    --  107.75 150.00 132.00   50
 29  ω     42.00 102.00   0.50    0.05    --  107.75 -77.00-120.00  120
 30  ω     36.00  62.00   0.50    0.05    --  107.75 -57.00 -60.00   52
 31  ω     35.00  72.00   0.50    0.05    --  107.75 -77.00  90.00   74
 32  ω    -25.00  24.00   0.50    0.05    --    4.00  91.00  60.67   98
 33  ω     -2.00  23.00   0.50    0.05    --   28.00  93.00  -4.65   50
 34  ω      4.00  33.00   0.50    0.05    --   28.00  92.00 130.21   58
 35  ω     75.00 100.00   0.50    0.05    --   47.57 150.00 132.00   50
 36  ω    -10.00  16.00   0.50    0.05    --   20.00  95.00 148.18   52
 37  ω    -96.00 -71.00   0.50    0.05    --  -47.57 150.00 132.00   50
 38  ω   -128.00 -90.00   0.50    0.05    -- -100.00 150.00 132.00   76
 39  ω    -98.00 -63.00   0.50    0.05    -- -100.00 122.00 -29.00   70
 40  ω   -109.00 -37.00   0.50    0.05    -- -100.00 125.00 -60.00  144
 41  ω    -57.00 -32.00   0.50    0.05    --  -47.57 122.00 -29.00   50
 42  ω    -66.00 -28.00   0.50    0.05    -- -100.00  57.00 -60.00   76
 43  ω    -69.00 -35.00   0.50    0.05    -- -100.00  57.00   0.00   68
 44  ω   -109.00 -27.00   0.50    0.05    -- -100.00  77.00-120.00  164
 45  ω    -92.00 -28.00   0.50    0.05    -- -100.00  77.00-180.00  128
 46  ω    -51.00 -25.00   0.50    0.05    --  -47.57 -77.00 -30.00   52
 47  ω    -59.00 -33.00   0.50    0.05    --  -56.00 -78.00-120.05   52
 48  ω   -117.00 -91.00   0.50    0.05    --  -56.00 -78.00-120.05   52
 49  ω   -124.00 -99.00   0.50    0.05    --  -88.00 -78.00-119.50   50
 50  ω    -95.00 -65.00   0.50    0.05    --  -88.00 -78.00-119.50   60
 51  ω   -101.00 -75.00   0.50    0.05    --  -47.57 -77.00 -30.00   52
 52  ω   -169.00-143.00   0.50    0.05    --  -96.00 -78.00 161.47   52
 53  ω   -157.00-131.00   0.50    0.05    --  -92.00 -77.00 123.65   52
 54  ω   -130.00 -69.00   0.50    0.05    --  -92.00 -77.00 123.65  122
 55  ω   -107.00 -73.00   0.50    0.05    --  -96.00 -78.00 161.47   68
 56  ω    -56.00 -28.00   0.50    0.05    --  -47.57 -77.00 120.00   56
 57  ω   -156.00 -69.00   0.50    0.05    --  -92.00 -76.00  87.27  174
 58  ω   -165.00 -80.00   0.50    0.05    -- -100.00 -77.00  30.00  170
 59  ω   -107.00 -70.00   0.50    0.05    --  -92.00 -75.00  39.41   74
 60  ω    -90.00 -65.00   0.50    0.05    --  -88.00 -76.00 -50.55   50
 61  ω    -81.00 -49.00   0.50    0.05    --  -72.00 -76.00 -68.35   64
 62  ω    -86.00 -61.00   0.50    0.05    --  -84.00 -76.00 -95.35   50
 63  ω   -121.00 -71.00   0.50    0.05    --  -92.00 -75.00 -90.99  100
 64  ω   -169.00 -77.00   0.50    0.05    -- -100.00 -77.00 -60.00  184
 65  ω    -92.00 -66.00   0.50    0.05    --  -88.00 -74.00  90.64   52
 66  ω    -80.00 -54.00   0.50    0.05    --  -76.00 -74.00  69.78   52
 67  ω    -83.00 -58.00   0.50    0.05    --  -80.00 -74.00 158.63   50
 68  ω    -95.00 -66.00   0.50    0.05    --  -88.00 -75.00 159.37   58
 69  ω   -158.00-108.00   0.50    0.05    --  -88.00 -75.00 159.37  100
 70  ω   -164.00 -70.00   0.50    0.05    --  -92.00 -74.00 130.15  188
 71  ω    -82.00 -55.00   0.50    0.05    --  -76.00 -73.00 165.75   54
 72  ω    -80.00 -55.00   0.50    0.05    --  -76.00 -73.00 118.78   50
 73  ω    -99.00 -67.00   0.50    0.05    --  -88.00 -72.00  48.18   64
 74  ω    -84.00 -59.00   0.50    0.05    --  -80.00 -73.00 -28.83   50
 75  ω    -96.00 -63.00   0.50    0.05    --  -84.00 -72.00 -38.35   66
 76  ω    -85.00 -59.00   0.50    0.05    --  -80.00 -73.00 -68.27   52
 77  ω    -85.00 -59.00   0.50    0.05    --  -80.00 -73.00-112.07   52
 78  ω    -87.00 -61.00   0.50    0.05    --  -80.00 -73.00-174.87   52
 79  ω    -82.00 -47.00   0.50    0.05    --  -68.00 -72.00-171.52   70
 80  ω    -74.00 -48.00   0.50    0.05    --  -68.00 -71.00-160.65   52
 81  ω    -81.00 -55.00   0.50    0.05    --  -76.00 -72.00-132.38   52
 82  ω    -79.00 -48.00   0.50    0.05    --  -68.00 -69.00 -48.53   62
 83  ω   -101.00 -76.00   0.50    0.05    --  -96.00 -69.00-101.23   50
 84  ω   -142.00-116.00   0.50    0.05    --  -96.00 -69.00-101.23   52
 85  ω    -95.00 -65.00   0.50    0.05    --  -84.00 -72.00  22.55   60
 86  ω    -74.00 -48.00   0.50    0.05    --  -68.00 -69.00  66.25   52
 87  ω    -86.00 -60.00   0.50    0.05    --  -80.00 -71.00  87.37   52
 88  ω    -85.00 -58.00   0.50    0.05    --  -76.00 -66.00 121.03   54
 89  ω    -87.00 -50.00   0.50    0.05    --  -68.00 -66.00  78.07   74
 90  ω   -145.00 -80.00   0.50    0.05    -- -100.00 -70.00  74.98  130
 91  ω   -157.00-132.00   0.50    0.05    --  -84.00 -65.00  -5.83   50
 92  ω   -155.00-129.00   0.50    0.05    --  -88.00 -66.00 -48.32   52
 93  ω   -173.00 -82.00   0.50    0.05    -- -100.00 -65.00 -25.86  182
 94  ω    -92.00 -66.00   0.50    0.05    --  -84.00 -65.00  -5.83   52
 95  ω    -80.00 -54.00   0.50    0.05    --  -72.00 -65.00   8.21   52
 96  ω   -100.00 -70.00   0.50    0.05    --  -88.00 -66.00 -48.32   60
 97  ω    -78.00 -52.00   0.50    0.05    --  -68.00 -65.00-108.27   52
 98  ω   -159.00 -70.00   0.50    0.05    --  -88.00 -64.00 -84.85  178
 99  ω   -152.00 -71.00   0.50    0.05    --  -88.00 -64.00-120.27  162
100  ω   -173.00-146.00   0.50    0.05    -- -100.00 -64.00  -0.11   54
101  ω   -170.00 -83.00   0.50    0.05    -- -100.00 -64.00   5.18  174
102  ω   -158.00 -78.00   0.50    0.05    --  -96.00 -64.00 169.90  160
103  ω   -143.00 -76.00   0.50    0.05    --  -92.00 -63.00 178.28  134
104  ω   -139.00 -86.00   0.50    0.05    -- -100.00 -64.00  -0.11  106
105  ω   -163.00 -75.00   0.50    0.05    --  -92.00 -61.00-153.49  176
106  ω   -153.00-119.00   0.50    0.05    --  -80.00 -62.00-167.73   68
107  ω   -101.00 -72.00   0.50    0.05    --  -88.00 -60.00-178.84   58
108  ω    -97.00 -63.00   0.50    0.05    --  -80.00 -62.00-167.73   68
109  ω   -119.00 -66.00   0.50    0.05    --  -47.57-150.00  87.00  106
110  ω    -40.00 -15.00   0.50    0.05    --  -40.00 -82.00 136.43   50
111  ω    -41.00 -16.00   0.50    0.05    --  -44.00 -90.00  63.06   50
112  ω    -40.00 -15.00   0.50    0.05    --  -44.00 -90.00 -83.71   50
113  ω   -138.00 -93.00   0.50    0.05    -- -100.00-122.00-110.00   90
114  ω   -122.00 -81.00   0.50    0.05    -- -100.00-150.00  87.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0114590000
_diffrn_orient_matrix_UB_12      -0.1393866000
_diffrn_orient_matrix_UB_13      -0.0202071000
_diffrn_orient_matrix_UB_21      0.0207554000
_diffrn_orient_matrix_UB_22      -0.0297213000
_diffrn_orient_matrix_UB_23      0.0555445000
_diffrn_orient_matrix_UB_31      -0.1725758000
_diffrn_orient_matrix_UB_32      -0.0444894000
_diffrn_orient_matrix_UB_33      0.0057864000
_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  0.0955
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            82431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.537
_diffrn_reflns_theta_min         3.408
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (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    1.283
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0578
_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)+(0.1195P)²+0.2960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8699
_reflns_number_total             10097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00457g2.cif
_cod_data_source_block           yangkaixuan_0913-2_auto
_cod_database_code               7129825
_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 99.93
_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
2.a Ternary CH refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C10(H10), C11(H11), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32)
;
_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 3.296
_oxdiff_exptl_absorpt_empirical_full_min 0.334
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
S1 S -0.22527(5) -0.06560(4) 0.19571(2) 0.04800(14) Uani 1 1 d . . . . .
O3 O -0.14457(15) -0.14424(11) 0.33062(5) 0.0503(3) Uani 1 1 d . . . . .
O4 O -0.2541(2) -0.14161(18) 0.45045(6) 0.0809(5) Uani 1 1 d . . . . .
N1 N -0.22260(17) -0.24982(14) 0.24908(6) 0.0467(3) Uani 1 1 d . . . . .
C33 C -0.25147(19) -0.22746(17) 0.20227(7) 0.0461(4) Uani 1 1 d . . . . .
C34 C -0.3068(2) -0.32899(19) 0.15904(7) 0.0514(4) Uani 1 1 d . . . . .
C35 C -0.2986(2) -0.3009(2) 0.10807(8) 0.0582(5) Uani 1 1 d . . . . .
H35 H -0.255720 -0.215593 0.100545 0.070 Uiso 1 1 calc R . . . .
C36 C -0.3538(3) -0.3993(2) 0.06841(8) 0.0695(6) Uani 1 1 d . . . . .
H36 H -0.348002 -0.379584 0.034413 0.083 Uiso 1 1 calc R . . . .
C37 C -0.4171(3) -0.5257(2) 0.07894(9) 0.0734(6) Uani 1 1 d . . . . .
H37 H -0.454649 -0.591167 0.052144 0.088 Uiso 1 1 calc R . . . .
C38 C -0.4250(3) -0.5555(2) 0.12936(10) 0.0749(6) Uani 1 1 d . . . . .
H38 H -0.466852 -0.641165 0.136473 0.090 Uiso 1 1 calc R . . . .
C39 C -0.3708(3) -0.4585(2) 0.16908(9) 0.0651(5) Uani 1 1 d . . . . .
H39 H -0.376796 -0.479157 0.202940 0.078 Uiso 1 1 calc R . . . .
C40 C -0.17228(18) -0.02623(16) 0.26000(6) 0.0431(4) Uani 1 1 d . . . . .
C41 C -0.17914(19) -0.13705(16) 0.28067(6) 0.0435(4) Uani 1 1 d . . . . .
C42 C -0.12206(18) 0.10749(16) 0.28932(6) 0.0411(3) Uani 1 1 d . . . . .
H42 H -0.212516 0.127893 0.299780 0.049 Uiso 1 1 calc R . . . .
C43 C -0.03827(19) 0.09395(16) 0.33829(6) 0.0429(4) Uani 1 1 d . . . . .
H43 H 0.054447 0.078774 0.326912 0.051 Uiso 1 1 calc R . . . .
C44 C -0.1311(2) -0.02712(16) 0.36404(6) 0.0453(4) Uani 1 1 d . . . . .
H44 H -0.074013 -0.029232 0.395288 0.054 Uiso 1 1 calc R . . . .
C45 C -0.2865(2) -0.02943(18) 0.38018(7) 0.0498(4) Uani 1 1 d . . . . .
H45A H -0.357803 -0.066502 0.351225 0.060 Uiso 1 1 calc R . . . .
H45B H -0.284450 0.058852 0.389117 0.060 Uiso 1 1 calc R . . . .
C46 C -0.3414(3) -0.10700(17) 0.42588(7) 0.0552(5) Uani 1 1 d . . . . .
C47 C -0.5015(3) -0.13519(18) 0.44084(8) 0.0610(5) Uani 1 1 d . . . . .
C48 C -0.6105(3) -0.1173(3) 0.40976(12) 0.0856(8) Uani 1 1 d . . . . .
H48 H -0.585249 -0.087747 0.377661 0.103 Uiso 1 1 calc R . . . .
C49 C -0.7567(4) -0.1428(3) 0.42571(16) 0.1123(12) Uani 1 1 d . . . . .
H49 H -0.829455 -0.130315 0.404475 0.135 Uiso 1 1 calc R . . . .
C50 C -0.7946(5) -0.1869(3) 0.47326(19) 0.1218(15) Uani 1 1 d . . . . .
H50 H -0.892261 -0.202053 0.484624 0.146 Uiso 1 1 calc R . . . .
C51 C -0.6889(5) -0.2081(3) 0.50332(14) 0.1143(14) Uani 1 1 d . . . . .
H51 H -0.716044 -0.240896 0.534762 0.137 Uiso 1 1 calc R . . . .
C52 C -0.5421(4) -0.1820(2) 0.48835(9) 0.0857(8) Uani 1 1 d . . . . .
H52 H -0.470491 -0.195576 0.509795 0.103 Uiso 1 1 calc R . . . .
C53 C -0.0430(2) 0.31532(18) 0.37902(7) 0.0547(4) Uani 1 1 d . . . . .
H53 H -0.114339 0.315350 0.354150 0.066 Uiso 1 1 calc R . . . .
C54 C 0.0104(2) 0.21106(17) 0.37804(7) 0.0461(4) Uani 1 1 d . . . . .
C55 C 0.1154(3) 0.2146(2) 0.41672(8) 0.0630(5) Uani 1 1 d . . . . .
H55 H 0.151967 0.145740 0.417236 0.076 Uiso 1 1 calc R . . . .
C56 C 0.1661(3) 0.3180(2) 0.45412(9) 0.0745(6) Uani 1 1 d . . . . .
H56 H 0.236134 0.318188 0.479490 0.089 Uiso 1 1 calc R . . . .
C57 C 0.1136(3) 0.4210(2) 0.45417(9) 0.0717(6) Uani 1 1 d . . . . .
H57 H 0.148361 0.491271 0.479221 0.086 Uiso 1 1 calc R . . . .
C58 C 0.0090(3) 0.4187(2) 0.41664(8) 0.0660(5) Uani 1 1 d . . . . .
H58 H -0.027195 0.487858 0.416599 0.079 Uiso 1 1 calc R . . . .
C59 C -0.03018(18) 0.21138(15) 0.25641(6) 0.0410(3) Uani 1 1 d . . . . .
C60 C 0.1222(2) 0.23668(18) 0.24916(8) 0.0512(4) Uani 1 1 d . . . . .
H60 H 0.172577 0.190003 0.265315 0.061 Uiso 1 1 calc R . . . .
C61 C 0.2017(2) 0.33083(19) 0.21811(8) 0.0570(5) Uani 1 1 d . . . . .
H61 H 0.304268 0.346253 0.213560 0.068 Uiso 1 1 calc R . . . .
C62 C 0.1295(2) 0.4006(2) 0.19432(9) 0.0651(5) Uani 1 1 d . . . . .
H62 H 0.182452 0.463469 0.173507 0.078 Uiso 1 1 calc R . . . .
C63 C -0.0224(3) 0.3771(2) 0.20142(10) 0.0749(7) Uani 1 1 d . . . . .
H63 H -0.071946 0.424872 0.185572 0.090 Uiso 1 1 calc R . . . .
C64 C -0.1014(2) 0.2831(2) 0.23186(8) 0.0598(5) Uani 1 1 d . . . . .
H64 H -0.204187 0.267602 0.235989 0.072 Uiso 1 1 calc R . . . .
S2 S 0.37681(5) 0.07979(4) 0.30700(2) 0.04640(14) Uani 1 1 d . . . . .
O1 O 0.3313(2) 0.14848(18) 0.05895(7) 0.0857(5) Uani 1 1 d . . . . .
O2 O 0.45941(15) 0.11149(13) 0.16400(5) 0.0564(3) Uani 1 1 d . . . . .
N2 N 0.51999(16) 0.23688(14) 0.24300(6) 0.0483(3) Uani 1 1 d . . . . .
C1 C 0.5590(2) 0.33901(18) 0.33190(7) 0.0520(4) Uani 1 1 d . . . . .
C2 C 0.6676(3) 0.45150(19) 0.31934(8) 0.0635(5) Uani 1 1 d . . . . .
H2 H 0.701396 0.457070 0.285878 0.076 Uiso 1 1 calc R . . . .
C3 C 0.7257(3) 0.5550(2) 0.35625(10) 0.0780(7) Uani 1 1 d . . . . .
H3 H 0.798401 0.630198 0.347422 0.094 Uiso 1 1 calc R . . . .
C4 C 0.6782(4) 0.5488(2) 0.40543(11) 0.0885(8) Uani 1 1 d . . . . .
H4 H 0.716970 0.619774 0.429965 0.106 Uiso 1 1 calc R . . . .
C5 C 0.5727(4) 0.4373(3) 0.41861(12) 0.1167(13) Uani 1 1 d . . . . .
H5 H 0.540408 0.432447 0.452265 0.140 Uiso 1 1 calc R . . . .
C6 C 0.5142(4) 0.3324(3) 0.38223(10) 0.0946(9) Uani 1 1 d . . . . .
H6 H 0.444147 0.256551 0.391658 0.114 Uiso 1 1 calc R . . . .
C7 C 0.49505(19) 0.23026(17) 0.29215(7) 0.0466(4) Uani 1 1 d . . . . .
C8 C 0.44333(19) 0.12069(17) 0.21583(7) 0.0453(4) Uani 1 1 d . . . . .
C9 C 0.35829(18) 0.02342(16) 0.24272(6) 0.0432(4) Uani 1 1 d . . . . .
C10 C 0.3490(2) -0.00175(17) 0.13669(7) 0.0498(4) Uani 1 1 d . . . . .
H10 H 0.390064 -0.016744 0.103084 0.060 Uiso 1 1 calc R . . . .
C11 C 0.32884(19) -0.12341(17) 0.16510(7) 0.0454(4) Uani 1 1 d . . . . .
H11 H 0.430526 -0.127553 0.170485 0.054 Uiso 1 1 calc R . . . .
C12 C 0.26592(18) -0.11023(16) 0.21957(6) 0.0420(3) Uani 1 1 d . . . . .
H12 H 0.160670 -0.113696 0.215559 0.050 Uiso 1 1 calc R . . . .
C13 C 0.27032(18) -0.21484(16) 0.25291(7) 0.0434(4) Uani 1 1 d . . . . .
C14 C 0.1413(2) -0.2885(2) 0.27532(8) 0.0590(5) Uani 1 1 d . . . . .
H14 H 0.050106 -0.275177 0.269303 0.071 Uiso 1 1 calc R . . . .
C15 C 0.1461(3) -0.3823(2) 0.30671(10) 0.0735(6) Uani 1 1 d . . . . .
H15 H 0.058208 -0.431244 0.321425 0.088 Uiso 1 1 calc R . . . .
C16 C 0.2795(3) -0.4032(2) 0.31617(9) 0.0684(6) Uani 1 1 d . . . . .
H16 H 0.282531 -0.465798 0.337344 0.082 Uiso 1 1 calc R . . . .
C17 C 0.4090(2) -0.3307(2) 0.29408(9) 0.0651(5) Uani 1 1 d . . . . .
H17 H 0.499887 -0.344448 0.300254 0.078 Uiso 1 1 calc R . . . .
C18 C 0.4044(2) -0.23743(19) 0.26274(8) 0.0549(4) Uani 1 1 d . . . . .
H18 H 0.492562 -0.189025 0.248002 0.066 Uiso 1 1 calc R . . . .
C19 C 0.2413(2) -0.24604(17) 0.13150(7) 0.0466(4) Uani 1 1 d . . . . .
C20 C 0.0873(2) -0.30937(17) 0.13438(7) 0.0512(4) Uani 1 1 d . . . . .
H20 H 0.032579 -0.276822 0.158411 0.061 Uiso 1 1 calc R . . . .
C21 C 0.0134(3) -0.42053(19) 0.10198(8) 0.0611(5) Uani 1 1 d . . . . .
H21 H -0.090009 -0.461491 0.104460 0.073 Uiso 1 1 calc R . . . .
C22 C 0.0920(3) -0.4705(2) 0.06627(9) 0.0711(6) Uani 1 1 d . . . . .
H22 H 0.042647 -0.545122 0.044570 0.085 Uiso 1 1 calc R . . . .
C23 C 0.2445(3) -0.4086(3) 0.06316(10) 0.0811(7) Uani 1 1 d . . . . .
H23 H 0.298778 -0.441742 0.039143 0.097 Uiso 1 1 calc R . . . .
C24 C 0.3187(3) -0.2975(2) 0.09528(9) 0.0658(5) Uani 1 1 d . . . . .
H24 H 0.422132 -0.256924 0.092485 0.079 Uiso 1 1 calc R . . . .
C25 C 0.2057(2) 0.02741(17) 0.12644(7) 0.0495(4) Uani 1 1 d . . . . .
H25A H 0.182110 0.072042 0.157448 0.059 Uiso 1 1 calc R . . . .
H25B H 0.123326 -0.053749 0.118887 0.059 Uiso 1 1 calc R . . . .
C26 C 0.2152(3) 0.11009(18) 0.08194(7) 0.0585(5) Uani 1 1 d . . . . .
C27 C 0.0758(3) 0.13641(17) 0.06635(7) 0.0607(5) Uani 1 1 d . . . . .
C28 C 0.0606(4) 0.1669(2) 0.01626(8) 0.0823(8) Uani 1 1 d . . . . .
H28 H 0.138229 0.173710 -0.006565 0.099 Uiso 1 1 calc R . . . .
C29 C -0.0709(5) 0.1868(2) 0.00076(11) 0.0984(11) Uani 1 1 d . . . . .
H29 H -0.080603 0.207019 -0.032615 0.118 Uiso 1 1 calc R . . . .
C30 C -0.1855(5) 0.1775(3) 0.03337(15) 0.1071(12) Uani 1 1 d . . . . .
H30 H -0.273629 0.189452 0.022140 0.129 Uiso 1 1 calc R . . . .
C31 C -0.1710(4) 0.1502(3) 0.08296(14) 0.1045(10) Uani 1 1 d . . . . .
H31 H -0.248311 0.145746 0.105694 0.125 Uiso 1 1 calc R . . . .
C32 C -0.0406(3) 0.1294(3) 0.09913(10) 0.0806(7) Uani 1 1 d . . . . .
H32 H -0.031772 0.110410 0.132748 0.097 Uiso 1 1 calc R . . . .
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
C40 S1 C33 89.97(8) . . ?
C41 O3 C44 113.44(12) . . ?
C33 N1 C41 109.83(15) . . ?
N1 C33 S1 114.08(13) . . ?
N1 C33 C34 123.98(16) . . ?
C34 C33 S1 121.90(14) . . ?
C35 C34 C33 122.08(18) . . ?
C35 C34 C39 118.47(19) . . ?
C39 C34 C33 119.45(17) . . ?
C36 C35 C34 120.3(2) . . ?
C37 C36 C35 120.5(2) . . ?
C36 C37 C38 120.0(2) . . ?
C39 C38 C37 120.1(2) . . ?
C38 C39 C34 120.7(2) . . ?
C41 C40 S1 108.07(13) . . ?
C41 C40 C42 124.78(15) . . ?
C42 C40 S1 127.13(12) . . ?
O3 C41 N1 116.87(14) . . ?
O3 C41 C40 125.09(15) . . ?
N1 C41 C40 118.04(15) . . ?
C40 C42 C43 104.80(13) . . ?
C40 C42 C59 112.08(13) . . ?
C59 C42 C43 115.08(13) . . ?
C42 C43 C44 110.86(13) . . ?
C54 C43 C42 116.21(14) . . ?
C54 C43 C44 109.77(13) . . ?
O3 C44 C43 110.36(13) . . ?
O3 C44 C45 109.34(14) . . ?
C45 C44 C43 115.24(14) . . ?
C44 C45 C46 113.06(15) . . ?
O4 C46 C45 120.07(19) . . ?
O4 C46 C47 120.95(17) . . ?
C47 C46 C45 118.95(18) . . ?
C48 C47 C46 122.95(18) . . ?
C48 C47 C52 118.8(2) . . ?
C52 C47 C46 118.2(2) . . ?
C47 C48 C49 120.8(3) . . ?
C48 C49 C50 119.8(4) . . ?
C51 C50 C49 119.7(3) . . ?
C50 C51 C52 121.5(3) . . ?
C51 C52 C47 119.5(3) . . ?
C58 C53 C54 120.52(19) . . ?
C53 C54 C43 124.64(16) . . ?
C53 C54 C55 117.53(18) . . ?
C55 C54 C43 117.83(16) . . ?
C56 C55 C54 121.4(2) . . ?
C57 C56 C55 120.3(2) . . ?
C58 C57 C56 119.1(2) . . ?
C57 C58 C53 121.1(2) . . ?
C60 C59 C42 122.81(14) . . ?
C60 C59 C64 117.82(16) . . ?
C64 C59 C42 119.37(15) . . ?
C59 C60 C61 121.15(16) . . ?
C62 C61 C60 120.16(18) . . ?
C61 C62 C63 119.41(18) . . ?
C62 C63 C64 120.43(19) . . ?
C63 C64 C59 121.04(18) . . ?
C9 S2 C7 89.96(8) . . ?
C8 O2 C10 113.58(13) . . ?
C7 N2 C8 109.93(15) . . ?
C2 C1 C7 119.92(18) . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 C7 121.55(19) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 C2 120.9(2) . . ?
C3 C4 C5 119.5(2) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C1 120.5(3) . . ?
N2 C7 S2 114.17(13) . . ?
N2 C7 C1 123.83(16) . . ?
C1 C7 S2 122.00(14) . . ?
O2 C8 N2 117.04(15) . . ?
O2 C8 C9 125.30(15) . . ?
C9 C8 N2 117.66(15) . . ?
C8 C9 S2 108.27(13) . . ?
C8 C9 C12 125.27(15) . . ?
C12 C9 S2 126.46(12) . . ?
O2 C10 C11 110.76(14) . . ?
O2 C10 C25 109.35(15) . . ?
C25 C10 C11 115.38(14) . . ?
C10 C11 C12 111.77(14) . . ?
C19 C11 C10 111.14(14) . . ?
C19 C11 C12 114.67(14) . . ?
C9 C12 C11 104.75(13) . . ?
C9 C12 C13 112.64(14) . . ?
C13 C12 C11 114.13(14) . . ?
C14 C13 C12 120.87(16) . . ?
C14 C13 C18 118.01(17) . . ?
C18 C13 C12 121.11(15) . . ?
C13 C14 C15 120.83(19) . . ?
C16 C15 C14 120.5(2) . . ?
C15 C16 C17 119.4(2) . . ?
C16 C17 C18 120.2(2) . . ?
C17 C18 C13 121.08(18) . . ?
C20 C19 C11 123.93(16) . . ?
C24 C19 C11 118.32(17) . . ?
C24 C19 C20 117.74(18) . . ?
C19 C20 C21 121.07(19) . . ?
C22 C21 C20 120.5(2) . . ?
C23 C22 C21 118.9(2) . . ?
C22 C23 C24 120.9(2) . . ?
C19 C24 C23 120.9(2) . . ?
C10 C25 C26 113.82(16) . . ?
O1 C26 C25 120.5(2) . . ?
O1 C26 C27 121.56(19) . . ?
C27 C26 C25 117.90(17) . . ?
C28 C27 C26 119.1(2) . . ?
C32 C27 C26 122.55(17) . . ?
C32 C27 C28 118.3(2) . . ?
C29 C28 C27 119.6(3) . . ?
C30 C29 C28 121.2(2) . . ?
C29 C30 C31 119.8(3) . . ?
C30 C31 C32 119.8(4) . . ?
C27 C32 C31 121.2(2) . . ?
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 C33 1.7390(18) . ?
S1 C40 1.7200(17) . ?
O3 C41 1.357(2) . ?
O3 C44 1.453(2) . ?
O4 C46 1.214(3) . ?
N1 C33 1.313(2) . ?
N1 C41 1.360(2) . ?
C33 C34 1.469(3) . ?
C34 C35 1.390(3) . ?
C34 C39 1.401(3) . ?
C35 C36 1.386(3) . ?
C36 C37 1.374(3) . ?
C37 C38 1.382(4) . ?
C38 C39 1.376(3) . ?
C40 C41 1.361(2) . ?
C40 C42 1.514(2) . ?
C42 C43 1.542(2) . ?
C42 C59 1.525(2) . ?
C43 C44 1.545(2) . ?
C43 C54 1.514(2) . ?
C44 C45 1.511(3) . ?
C45 C46 1.523(2) . ?
C46 C47 1.491(3) . ?
C47 C48 1.378(4) . ?
C47 C52 1.393(3) . ?
C48 C49 1.380(4) . ?
C49 C50 1.379(6) . ?
C50 C51 1.354(6) . ?
C51 C52 1.376(5) . ?
C53 C54 1.393(3) . ?
C53 C58 1.382(3) . ?
C54 C55 1.396(3) . ?
C55 C56 1.377(3) . ?
C56 C57 1.376(4) . ?
C57 C58 1.375(4) . ?
C59 C60 1.379(2) . ?
C59 C64 1.386(2) . ?
C60 C61 1.392(2) . ?
C61 C62 1.365(3) . ?
C62 C63 1.378(3) . ?
C63 C64 1.378(3) . ?
S2 C7 1.7397(18) . ?
S2 C9 1.7182(17) . ?
O1 C26 1.213(3) . ?
O2 C8 1.358(2) . ?
O2 C10 1.450(2) . ?
N2 C7 1.308(2) . ?
N2 C8 1.366(2) . ?
C1 C2 1.386(3) . ?
C1 C6 1.380(3) . ?
C1 C7 1.466(2) . ?
C2 C3 1.377(3) . ?
C3 C4 1.360(4) . ?
C4 C5 1.371(4) . ?
C5 C6 1.378(4) . ?
C8 C9 1.362(2) . ?
C9 C12 1.503(2) . ?
C10 C11 1.548(2) . ?
C10 C25 1.509(3) . ?
C11 C12 1.553(2) . ?
C11 C19 1.515(2) . ?
C12 C13 1.517(2) . ?
C13 C14 1.381(2) . ?
C13 C18 1.387(2) . ?
C14 C15 1.387(3) . ?
C15 C16 1.370(3) . ?
C16 C17 1.376(3) . ?
C17 C18 1.382(3) . ?
C19 C20 1.386(3) . ?
C19 C24 1.384(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.374(4) . ?
C22 C23 1.372(4) . ?
C23 C24 1.384(3) . ?
C25 C26 1.526(2) . ?
C26 C27 1.493(3) . ?
C27 C28 1.397(3) . ?
C27 C32 1.375(4) . ?
C28 C29 1.388(5) . ?
C29 C30 1.356(5) . ?
C30 C31 1.371(5) . ?
C31 C32 1.388(4) . ?
