#------------------------------------------------------------------------------
#$Date: 2025-07-30 08:51:54 +0300 (Wed, 30 Jul 2025) $
#$Revision: 301408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/56/4135620.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_4135620
loop_
_publ_author_name
'Zhu, Guohao'
'Gao, Wen-Chao'
'Jiang, Xuefeng'
_publ_section_title
;
 Rh(I)-Catalyzed Carbene Migration/Carbonylation/Cyclization:
 Straightforward Construction of Fully Substituted Aryne Precursors.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1334
_journal_page_last               1340
_journal_paper_doi               10.1021/jacs.0c13012
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C39 H27 N O4 S, C3 H7 N O'
_chemical_formula_sum            'C42 H34 N2 O5 S'
_chemical_formula_weight         678.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.74330(10)
_cell_length_b                   45.1666(4)
_cell_length_c                   21.5283(2)
_cell_measurement_reflns_used    95550
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.3690
_cell_measurement_theta_min      3.5790
_cell_volume                     10243.06(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     20.00  58.00   1.00    1.00    --    0.00  57.00-150.00   38
  2  ω     58.00  87.00   1.00    1.00    --    0.00  38.00 150.00   29
  3  ω    -86.00 -34.00   1.00    1.00    --    0.00 -38.00  60.00   52
  4  ω     20.00  56.00   1.00    1.00    --    0.00  38.00 150.00   36
  5  ω     -7.00  19.00   1.00    1.00    --    0.00 -38.00  60.00   26
  6  ω     -2.00  29.00   1.00    1.00    --    0.00 -77.00 -30.00   31
  7  ω    -60.00 -17.00   1.00    1.00    --    0.00 -77.00 -30.00   43
  8  ω    -23.00  17.00   1.00    1.00    --    0.00  57.00  90.00   40
  9  ω    -19.00  70.00   1.00    1.00    --    0.00  38.00   0.00   89
 10  ω    -18.00  11.00   1.00    1.00    --    0.00  38.00 150.00   29
 11  ω    -21.00   6.00   1.00    1.00    --    0.00  57.00-150.00   27
 12  ω    -77.00  24.00   1.00    1.00    --    0.00 -19.00-150.00  101
 13  ω     57.00  88.00   1.00    1.00    --    0.00  57.00  90.00   31
 14  ω    -86.00  23.00   1.00    1.00    --    0.00 -57.00   0.00  109
 15  ω    135.00 161.00   1.00    1.00    --   95.80  74.00 -66.46   26
 16  ω     66.00  99.00   1.00    1.00    --   95.80  74.00 -66.46   33
 17  ω    116.00 159.00   1.00    1.00    --   95.80  63.00-135.85   43
 18  ω     66.00  91.00   1.00    1.00    --   95.80  74.00  -0.40   25
 19  ω     63.00  89.00   1.00    1.00    --   95.80  81.00-134.62   26
 20  ω     70.00  98.00   1.00    1.00    --   95.80  63.00-135.85   28
 21  ω     65.00 124.00   1.00    1.00    --   95.80  76.00-101.84   59
 22  ω     16.00  71.00   1.00    1.00    --   95.80 -82.00 120.00   55
 23  ω     75.00 113.00   1.00    1.00    --   95.80 -82.00 120.00   38
 24  ω     72.00 157.00   1.00    1.00    --   95.80  61.00 150.00   85
 25  ω     71.00 104.00   1.00    1.00    --   95.80  61.00   0.00   33
 26  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -90.00   25
 27  ω      6.00 125.00   1.00    1.00    --   95.80 -77.00  60.00  119
 28  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 29  ω     65.00 102.00   1.00    1.00    --   95.80  77.00 150.00   37
 30  ω    143.00 185.00   1.00    1.00    --   95.80  45.00   0.00   42
 31  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 32  ω     67.00 185.00   1.00    1.00    --   95.80  73.00  55.15  118
 33  ω     63.00  89.00   1.00    1.00    --   95.80  82.00   0.00   26
 34  ω    135.00 163.00   1.00    1.00    --   95.80  81.00 159.91   28
 35  ω     68.00  95.00   1.00    1.00    --   95.80  70.00  49.21   27
 36  ω     70.00 184.00   1.00    1.00    --   95.80  66.00  92.93  114
 37  ω    100.00 169.00   1.00    1.00    --   95.80  75.00  74.45   69
 38  ω     66.00  91.00   1.00    1.00    --   95.80  75.00  74.45   25
 39  ω     63.00 130.00   1.00    1.00    --   95.80  81.00 159.91   67
 40  ω     53.00 128.00   1.00    1.00    --   95.80 -82.00-150.00   75
 41  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-120.00   25
 42  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 43  ω     64.00  99.00   1.00    1.00    --   95.80  79.00 171.97   35
 44  ω    141.00 166.00   1.00    1.00    --   95.80  82.00 120.00   25
 45  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -30.00   25
 46  ω     65.00 103.00   1.00    1.00    --   95.80  77.00-120.00   38
 47  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -30.00   25
 48  ω    129.00 184.00   1.00    1.00    --   95.80  81.00 107.23   55
 49  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  90.00   26
 50  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 150.00   26
 51  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-150.00   25
 52  ω     65.00 145.00   1.00    1.00    --   95.80  77.00 -90.00   80
 53  ω    150.00 177.00   1.00    1.00    --   95.80  77.00 -90.00   27
 54  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 55  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -60.00   26
 56  ω    111.00 184.00   1.00    1.00    --   95.80  68.00 -26.13   73
 57  ω    142.00 171.00   1.00    1.00    --   95.80  61.00-150.00   29
 58  ω     66.00  91.00   1.00    1.00    --   95.80  77.00 120.00   25
 59  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-150.00   26
 60  ω     75.00 118.00   1.00    1.00    --   95.80  45.00   0.00   43
 61  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 62  ω     13.00 127.00   1.00    1.00    --   95.80 -82.00  30.00  114
 63  ω     71.00 138.00   1.00    1.00    --   95.80  61.00-150.00   67
 64  ω     75.00 185.00   1.00    1.00    --   95.80  44.00-100.85  110
 65  ω     68.00  94.00   1.00    1.00    --   95.80  68.00 -26.13   26
 66  ω     71.00 109.00   1.00    1.00    --   95.80  61.00  30.00   38
 67  ω    119.00 144.00   1.00    1.00    --   95.80  61.00  30.00   25
 68  ω     71.00  96.00   1.00    1.00    --   95.80  61.00 120.00   25
 69  ω     10.00 128.00   1.00    1.00    --   95.80 -82.00-120.00  118
 70  ω     63.00 124.00   1.00    1.00    --   95.80 -82.00 -60.00   61
 71  ω     63.00  88.00   1.00    1.00    --   95.80  81.00 107.23   25
 72  ω    156.00 181.00   1.00    1.00    --   95.80  76.00-101.84   25
 73  ω     69.00 182.00   1.00    1.00    --   95.80  67.00 -49.90  113
 74  ω     69.00 162.00   1.00    1.00    --   95.80  65.00  37.11   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0639240000
_diffrn_orient_matrix_UB_12      0.0248643000
_diffrn_orient_matrix_UB_13      -0.0439336000
_diffrn_orient_matrix_UB_21      0.0160825000
_diffrn_orient_matrix_UB_22      -0.0183350000
_diffrn_orient_matrix_UB_23      -0.0582634000
_diffrn_orient_matrix_UB_31      -0.1305467000
_diffrn_orient_matrix_UB_32      -0.0144456000
_diffrn_orient_matrix_UB_33      -0.0017308000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            260268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
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    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         18287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0765
_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)+(0.0384P)²+32.1899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17215
_reflns_number_total             18287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c13012_si_004.cif
_cod_data_source_block           exp_1251
_cod_depositor_comments
;

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C126 H102 N6 O15 S3'
_cod_original_formula_weight         2036.31
_cod_original_formula_moiety         '3(C39 H27 N O4 S), 3(C3 H7 N O)'
_cod_original_formula_units_Z            4
_cod_database_code               4135620
_shelx_shelxl_version_number     2017/1
_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 99.98
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C42(H42A,H42B), C81(H81A,H81B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17),
 C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C47(H47),
 C48(H48), C49(H49), C50(H50), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61),
  C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69),
 C70(H70), C71(H71), C73(H73), C74(H74), C76(H76), C77(H77), C86(H86), C87(H87),
  C88(H88), C89(H89), C94(H94), C95(H95), C96(H96), C97(H97), C100(H100),
 C101(H101), C102(H102), C103(H103), C104(H104), C106(H106), C107(H107),
 C108(H108), C109(H109), C110(H110), C112(H112), C113(H113), C115(H115),
 C116(H116), C118(H118), C122(H122), C124(H124)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C78(H78A,H78B,H78C), C117(H11A,H11B,H11C), C119(H11D,
 H11E,H11F), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C123(H12G,H12H,H12I),
 C125(H12J,H12K,H12L), C126(H12M,H12N,H12O)
;
_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 3.030
_oxdiff_exptl_absorpt_empirical_full_min 0.725
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
C1 C 0.0501(3) 0.25835(7) 0.56268(15) 0.0173(7) Uani 1 1 d . . . . .
H1A H 0.059145 0.270893 0.599860 0.021 Uiso 1 1 calc R . . . .
H1B H 0.109173 0.264796 0.536633 0.021 Uiso 1 1 calc R . . . .
C2 C 0.0689(3) 0.22633(7) 0.58041(15) 0.0163(6) Uani 1 1 d . . . . .
C3 C 0.1685(3) 0.21246(7) 0.62088(15) 0.0157(6) Uani 1 1 d . . . . .
C4 C 0.2955(3) 0.22355(7) 0.66051(15) 0.0180(7) Uani 1 1 d . . . . .
C5 C 0.3987(3) 0.21025(7) 0.62766(15) 0.0182(7) Uani 1 1 d . . . . .
C6 C 0.4775(3) 0.22166(8) 0.59021(16) 0.0231(7) Uani 1 1 d . . . . .
H6 H 0.478482 0.241820 0.581534 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5561(3) 0.20197(8) 0.56569(17) 0.0253(8) Uani 1 1 d . . . . .
H7 H 0.612814 0.209288 0.541921 0.030 Uiso 1 1 calc R . . . .
C8 C 0.5509(3) 0.17176(8) 0.57617(16) 0.0249(8) Uani 1 1 d . . . . .
H8 H 0.603452 0.159099 0.558938 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4680(3) 0.16010(8) 0.61219(16) 0.0216(7) Uani 1 1 d . . . . .
H9 H 0.462594 0.139781 0.618180 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3942(3) 0.17960(7) 0.63874(15) 0.0181(7) Uani 1 1 d . . . . .
C11 C 0.2902(3) 0.17538(7) 0.67764(15) 0.0170(7) Uani 1 1 d . . . . .
C12 C 0.1651(3) 0.18229(7) 0.63065(14) 0.0161(6) Uani 1 1 d . . . . .
C13 C 0.0656(3) 0.16404(7) 0.59846(14) 0.0152(6) Uani 1 1 d . . . . .
C14 C 0.0640(3) 0.13274(7) 0.60464(15) 0.0180(7) Uani 1 1 d . . . . .
H14 H 0.131252 0.123146 0.630665 0.022 Uiso 1 1 calc R . . . .
C15 C -0.0362(3) 0.11661(7) 0.57246(15) 0.0195(7) Uani 1 1 d . . . . .
H15 H -0.036897 0.096161 0.577446 0.023 Uiso 1 1 calc R . . . .
C16 C -0.1382(3) 0.13056(7) 0.53192(16) 0.0196(7) Uani 1 1 d . . . . .
H16 H -0.205312 0.119265 0.510289 0.024 Uiso 1 1 calc R . . . .
C17 C -0.1392(3) 0.16078(7) 0.52415(15) 0.0179(7) Uani 1 1 d . . . . .
H17 H -0.206605 0.169785 0.497012 0.022 Uiso 1 1 calc R . . . .
C18 C -0.0384(3) 0.17822(7) 0.55716(14) 0.0158(6) Uani 1 1 d . . . . .
C19 C -0.0338(3) 0.20952(7) 0.55066(14) 0.0148(6) Uani 1 1 d . . . . .
C20 C -0.1285(3) 0.22917(7) 0.51250(15) 0.0167(7) Uani 1 1 d . . . . .
C21 C -0.1102(3) 0.28811(7) 0.41639(16) 0.0208(7) Uani 1 1 d . . . . .
C22 C -0.1897(3) 0.27231(7) 0.36876(16) 0.0234(7) Uani 1 1 d . . . . .
H22 H -0.262622 0.263082 0.376427 0.028 Uiso 1 1 calc R . . . .
C23 C -0.1569(4) 0.27076(8) 0.30946(17) 0.0261(8) Uani 1 1 d . . . . .
H23 H -0.208775 0.260351 0.277073 0.031 Uiso 1 1 calc R . . . .
C24 C -0.0478(4) 0.28451(8) 0.29771(18) 0.0279(8) Uani 1 1 d . . . . .
C25 C 0.0284(4) 0.30021(8) 0.34642(18) 0.0283(8) Uani 1 1 d . . . . .
H25 H 0.101004 0.309611 0.338836 0.034 Uiso 1 1 calc R . . . .
C26 C -0.0016(3) 0.30210(8) 0.40581(17) 0.0247(8) Uani 1 1 d . . . . .
H26 H 0.050244 0.312565 0.438107 0.030 Uiso 1 1 calc R . . . .
C27 C 0.3028(3) 0.25510(7) 0.68297(16) 0.0205(7) Uani 1 1 d . . . . .
C28 C 0.3169(3) 0.27837(8) 0.64266(18) 0.0249(8) Uani 1 1 d . . . . .
H28 H 0.324525 0.274525 0.601140 0.030 Uiso 1 1 calc R . . . .
C29 C 0.3195(4) 0.30745(8) 0.66444(19) 0.0305(9) Uani 1 1 d . . . . .
H29 H 0.328453 0.322955 0.637221 0.037 Uiso 1 1 calc R . . . .
C30 C 0.3090(4) 0.31347(8) 0.7261(2) 0.0347(9) Uani 1 1 d . . . . .
H30 H 0.312601 0.332919 0.740470 0.042 Uiso 1 1 calc R . . . .
C31 C 0.2930(4) 0.29047(8) 0.76649(19) 0.0341(9) Uani 1 1 d . . . . .
H31 H 0.284526 0.294504 0.807822 0.041 Uiso 1 1 calc R . . . .
C32 C 0.2895(4) 0.26144(8) 0.74513(17) 0.0257(8) Uani 1 1 d . . . . .
H32 H 0.278355 0.246058 0.772238 0.031 Uiso 1 1 calc R . . . .
C33 C 0.2970(3) 0.15094(7) 0.72569(15) 0.0185(7) Uani 1 1 d . . . . .
C34 C 0.4106(3) 0.13615(8) 0.74854(16) 0.0233(7) Uani 1 1 d . . . . .
H34 H 0.480733 0.139394 0.730054 0.028 Uiso 1 1 calc R . . . .
C35 C 0.4192(4) 0.11648(8) 0.79910(17) 0.0279(8) Uani 1 1 d . . . . .
H35 H 0.494483 0.106323 0.813756 0.034 Uiso 1 1 calc R . . . .
C36 C 0.3163(4) 0.11207(8) 0.82740(17) 0.0293(8) Uani 1 1 d . . . . .
H36 H 0.322845 0.099240 0.861684 0.035 Uiso 1 1 calc R . . . .
C37 C 0.2034(4) 0.12665(8) 0.80497(17) 0.0287(8) Uani 1 1 d . . . . .
H37 H 0.134009 0.123570 0.824065 0.034 Uiso 1 1 calc R . . . .
C38 C 0.1934(4) 0.14589(8) 0.75400(16) 0.0232(7) Uani 1 1 d . . . . .
H38 H 0.116918 0.155466 0.738704 0.028 Uiso 1 1 calc R . . . .
C39 C -0.0148(4) 0.28263(10) 0.23311(19) 0.0382(10) Uani 1 1 d . . . . .
H39A H -0.022333 0.262485 0.218650 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.070823 0.289309 0.235363 0.057 Uiso 1 1 calc GR . . . .
H39C H -0.071731 0.294896 0.204089 0.057 Uiso 1 1 calc GR . . . .
N1 N -0.0813(3) 0.25819(6) 0.52674(13) 0.0181(6) Uani 1 1 d . . . . .
O1 O -0.2792(2) 0.28658(5) 0.48751(11) 0.0242(5) Uani 1 1 d . . . . .
O2 O -0.0769(2) 0.31238(5) 0.52791(11) 0.0255(5) Uani 1 1 d . . . . .
O3 O -0.2274(2) 0.22341(5) 0.47644(11) 0.0208(5) Uani 1 1 d . . . . .
O4 O 0.3049(2) 0.20319(5) 0.71338(10) 0.0183(5) Uani 1 1 d . . . . .
S1 S -0.14585(8) 0.28883(2) 0.49235(4) 0.01978(18) Uani 1 1 d . . . . .
C40 C 0.0926(3) 0.12412(7) 0.43857(14) 0.0151(6) Uani 1 1 d . . . . .
C41 C 0.1863(3) 0.10458(7) 0.47817(15) 0.0175(7) Uani 1 1 d . . . . .
C42 C 0.0048(3) 0.07579(7) 0.42971(15) 0.0183(7) Uani 1 1 d . . . . .
H42A H -0.055756 0.070400 0.455782 0.022 Uiso 1 1 calc R . . . .
H42B H -0.004587 0.062509 0.393690 0.022 Uiso 1 1 calc R . . . .
C43 C -0.0101(3) 0.10746(7) 0.40915(14) 0.0160(6) Uani 1 1 d . . . . .
C44 C -0.1081(3) 0.12119(7) 0.36731(15) 0.0162(6) Uani 1 1 d . . . . .
C45 C -0.2345(3) 0.11027(7) 0.32716(15) 0.0174(7) Uani 1 1 d . . . . .
C46 C -0.3383(3) 0.12387(7) 0.35882(15) 0.0192(7) Uani 1 1 d . . . . .
C47 C -0.4197(3) 0.11265(8) 0.39481(16) 0.0217(7) Uani 1 1 d . . . . .
H47 H -0.422560 0.092455 0.402775 0.026 Uiso 1 1 calc R . . . .
C48 C -0.4983(3) 0.13253(8) 0.41925(17) 0.0258(8) Uani 1 1 d . . . . .
H48 H -0.555979 0.125365 0.442652 0.031 Uiso 1 1 calc R . . . .
C49 C -0.4911(3) 0.16266(8) 0.40891(17) 0.0251(8) Uani 1 1 d . . . . .
H49 H -0.543791 0.175474 0.425617 0.030 Uiso 1 1 calc R . . . .
C50 C -0.4058(3) 0.17416(8) 0.37378(16) 0.0211(7) Uani 1 1 d . . . . .
H50 H -0.398578 0.194456 0.368174 0.025 Uiso 1 1 calc R . . . .
C51 C -0.3329(3) 0.15442(7) 0.34776(15) 0.0189(7) Uani 1 1 d . . . . .
C52 C -0.2275(3) 0.15827(7) 0.30937(15) 0.0173(7) Uani 1 1 d . . . . .
C53 C -0.1035(3) 0.15137(7) 0.35660(14) 0.0159(6) Uani 1 1 d . . . . .
C54 C -0.0046(3) 0.16950(7) 0.38916(15) 0.0164(6) Uani 1 1 d . . . . .
C55 C -0.0027(3) 0.20081(7) 0.38293(15) 0.0182(7) Uani 1 1 d . . . . .
H55 H -0.069138 0.210344 0.356229 0.022 Uiso 1 1 calc R . . . .
C56 C 0.0965(3) 0.21711(7) 0.41598(16) 0.0195(7) Uani 1 1 d . . . . .
H56 H 0.096591 0.237596 0.411547 0.023 Uiso 1 1 calc R . . . .
C57 C 0.1982(3) 0.20301(7) 0.45662(15) 0.0194(7) Uani 1 1 d . . . . .
H57 H 0.264843 0.214315 0.478617 0.023 Uiso 1 1 calc R . . . .
C58 C 0.2001(3) 0.17293(7) 0.46413(15) 0.0183(7) Uani 1 1 d . . . . .
H58 H 0.268101 0.163972 0.490955 0.022 Uiso 1 1 calc R . . . .
C59 C 0.0987(3) 0.15528(7) 0.43113(14) 0.0151(6) Uani 1 1 d . . . . .
C60 C -0.2424(3) 0.07856(7) 0.30485(16) 0.0210(7) Uani 1 1 d . . . . .
C61 C -0.2306(4) 0.07195(8) 0.24337(18) 0.0310(9) Uani 1 1 d . . . . .
H61 H -0.217699 0.087149 0.216184 0.037 Uiso 1 1 calc R . . . .
C62 C -0.2378(5) 0.04294(9) 0.2220(2) 0.0407(10) Uani 1 1 d . . . . .
H62 H -0.230229 0.038792 0.180612 0.049 Uiso 1 1 calc R . . . .
C63 C -0.2562(4) 0.02018(9) 0.2621(2) 0.0389(10) Uani 1 1 d . . . . .
H63 H -0.261894 0.000726 0.247625 0.047 Uiso 1 1 calc R . . . .
C64 C -0.2660(4) 0.02647(8) 0.3238(2) 0.0328(9) Uani 1 1 d . . . . .
H64 H -0.277124 0.011133 0.351067 0.039 Uiso 1 1 calc R . . . .
C65 C -0.2593(3) 0.05556(8) 0.34554(17) 0.0251(8) Uani 1 1 d . . . . .
H65 H -0.266171 0.059643 0.387082 0.030 Uiso 1 1 calc R . . . .
C66 C -0.2322(3) 0.18279(7) 0.26131(15) 0.0198(7) Uani 1 1 d . . . . .
C67 C -0.3404(3) 0.19946(8) 0.24033(16) 0.0239(7) Uani 1 1 d . . . . .
H67 H -0.410681 0.197118 0.259114 0.029 Uiso 1 1 calc R . . . .
C68 C -0.3444(4) 0.21960(8) 0.19148(18) 0.0306(9) Uani 1 1 d . . . . .
H68 H -0.416914 0.231013 0.178436 0.037 Uiso 1 1 calc R . . . .
C69 C -0.2428(4) 0.22297(8) 0.16203(17) 0.0300(9) Uani 1 1 d . . . . .
H69 H -0.246530 0.236415 0.128995 0.036 Uiso 1 1 calc R . . . .
C70 C -0.1351(4) 0.20611(8) 0.18216(18) 0.0317(9) Uani 1 1 d . . . . .
H70 H -0.066306 0.207979 0.162135 0.038 Uiso 1 1 calc R . . . .
C71 C -0.1292(4) 0.18645(8) 0.23203(17) 0.0262(8) Uani 1 1 d . . . . .
H71 H -0.055453 0.175595 0.246010 0.031 Uiso 1 1 calc R . . . .
C72 C 0.1673(3) 0.04658(7) 0.57792(16) 0.0212(7) Uani 1 1 d . . . . .
C73 C 0.2502(4) 0.06147(8) 0.62563(17) 0.0255(8) Uani 1 1 d . . . . .
H73 H 0.323189 0.070393 0.617304 0.031 Uiso 1 1 calc R . . . .
C74 C 0.2222(4) 0.06277(8) 0.68530(18) 0.0299(8) Uani 1 1 d . . . . .
H74 H 0.277363 0.072583 0.717444 0.036 Uiso 1 1 calc R . . . .
C75 C 0.1125(4) 0.04961(8) 0.69846(18) 0.0298(8) Uani 1 1 d . . . . .
C76 C 0.0312(4) 0.03498(8) 0.64987(19) 0.0307(8) Uani 1 1 d . . . . .
H76 H -0.042147 0.026210 0.658139 0.037 Uiso 1 1 calc R . . . .
C77 C 0.0570(4) 0.03319(8) 0.58962(18) 0.0270(8) Uani 1 1 d . . . . .
H77 H 0.002132 0.023293 0.557533 0.032 Uiso 1 1 calc R . . . .
C78 C 0.0833(5) 0.05108(10) 0.7639(2) 0.0413(10) Uani 1 1 d . . . . .
H78A H 0.157692 0.045820 0.794523 0.062 Uiso 1 1 calc GR . . . .
H78B H 0.015917 0.037534 0.766931 0.062 Uiso 1 1 calc GR . . . .
H78C H 0.057791 0.070836 0.772152 0.062 Uiso 1 1 calc GR . . . .
N2 N 0.1357(3) 0.07571(6) 0.46649(13) 0.0190(6) Uani 1 1 d . . . . .
O5 O 0.1263(3) 0.02167(5) 0.46707(12) 0.0279(6) Uani 1 1 d . . . . .
O6 O 0.3335(2) 0.04662(5) 0.50472(12) 0.0261(5) Uani 1 1 d . . . . .
O7 O 0.2862(2) 0.11040(5) 0.51350(11) 0.0216(5) Uani 1 1 d . . . . .
O8 O -0.2428(2) 0.13040(5) 0.27388(10) 0.0178(5) Uani 1 1 d . . . . .
S2 S 0.19968(8) 0.04511(2) 0.50130(4) 0.02096(18) Uani 1 1 d . . . . .
C79 C -0.0847(3) -0.03812(7) 0.05731(15) 0.0180(7) Uani 1 1 d . . . . .
C80 C -0.1886(3) -0.05556(7) 0.01822(16) 0.0198(7) Uani 1 1 d . . . . .
C81 C -0.0258(3) -0.08871(7) 0.07071(15) 0.0192(7) Uani 1 1 d . . . . .
H81A H 0.030859 -0.097263 0.045602 0.023 Uiso 1 1 calc R . . . .
H81B H -0.024320 -0.100732 0.108176 0.023 Uiso 1 1 calc R . . . .
C82 C 0.0081(3) -0.05716(7) 0.08769(15) 0.0174(7) Uani 1 1 d . . . . .
C83 C 0.1136(3) -0.04548(7) 0.12876(15) 0.0184(7) Uani 1 1 d . . . . .
C84 C 0.2342(3) -0.05894(7) 0.16879(15) 0.0191(7) Uani 1 1 d . . . . .
C85 C 0.3422(3) -0.04879(8) 0.13552(15) 0.0209(7) Uani 1 1 d . . . . .
C86 C 0.4126(3) -0.06252(8) 0.09695(16) 0.0233(7) Uani 1 1 d . . . . .
H86 H 0.403623 -0.082681 0.088424 0.028 Uiso 1 1 calc R . . . .
C87 C 0.4977(4) -0.04549(9) 0.07099(17) 0.0309(9) Uani 1 1 d . . . . .
H87 H 0.547916 -0.054552 0.045880 0.037 Uiso 1 1 calc R . . . .
C88 C 0.5088(3) -0.01534(9) 0.08192(17) 0.0296(8) Uani 1 1 d . . . . .
H88 H 0.566616 -0.004458 0.064239 0.035 Uiso 1 1 calc R . . . .
C89 C 0.4341(3) -0.00096(8) 0.11930(17) 0.0267(8) Uani 1 1 d . . . . .
H89 H 0.439177 0.019406 0.125600 0.032 Uiso 1 1 calc R . . . .
C90 C 0.3531(3) -0.01809(7) 0.14629(15) 0.0205(7) Uani 1 1 d . . . . .
C91 C 0.2514(3) -0.01089(7) 0.18507(15) 0.0197(7) Uani 1 1 d . . . . .
C92 C 0.1236(3) -0.01518(7) 0.13792(15) 0.0182(7) Uani 1 1 d . . . . .
C93 C 0.0349(3) 0.00503(7) 0.10486(15) 0.0190(7) Uani 1 1 d . . . . .
C94 C 0.0477(3) 0.03621(7) 0.10995(15) 0.0204(7) Uani 1 1 d . . . . .
H94 H 0.119314 0.044312 0.135673 0.024 Uiso 1 1 calc R . . . .
C95 C -0.0436(3) 0.05451(8) 0.07760(16) 0.0226(7) Uani 1 1 d . . . . .
H95 H -0.033774 0.074927 0.081544 0.027 Uiso 1 1 calc R . . . .
C96 C -0.1528(3) 0.04268(8) 0.03824(16) 0.0241(7) Uani 1 1 d . . . . .
H96 H -0.214865 0.055438 0.017086 0.029 Uiso 1 1 calc R . . . .
C97 C -0.1689(3) 0.01284(8) 0.03066(16) 0.0224(7) Uani 1 1 d . . . . .
H97 H -0.241048 0.005446 0.004078 0.027 Uiso 1 1 calc R . . . .
C98 C -0.0759(3) -0.00693(7) 0.06325(15) 0.0183(7) Uani 1 1 d . . . . .
C99 C 0.2684(3) 0.01383(7) 0.23267(16) 0.0214(7) Uani 1 1 d . . . . .
C100 C 0.3859(4) 0.02616(8) 0.25660(17) 0.0269(8) Uani 1 1 d . . . . .
H100 H 0.455585 0.020956 0.239270 0.032 Uiso 1 1 calc R . . . .
C101 C 0.4005(4) 0.04627(9) 0.30632(18) 0.0333(9) Uani 1 1 d . . . . .
H101 H 0.479454 0.054797 0.321257 0.040 Uiso 1 1 calc R . . . .
C102 C 0.3001(4) 0.05365(8) 0.33350(18) 0.0333(9) Uani 1 1 d . . . . .
H102 H 0.311124 0.066815 0.367353 0.040 Uiso 1 1 calc R . . . .
C103 C 0.1817(4) 0.04139(9) 0.31036(18) 0.0349(9) Uani 1 1 d . . . . .
H103 H 0.112919 0.046360 0.328646 0.042 Uiso 1 1 calc R . . . .
C104 C 0.1658(4) 0.02170(8) 0.25986(17) 0.0283(8) Uani 1 1 d . . . . .
H104 H 0.086053 0.013719 0.244106 0.034 Uiso 1 1 calc R . . . .
C105 C 0.2310(3) -0.09022(7) 0.19310(16) 0.0206(7) Uani 1 1 d . . . . .
C106 C 0.2235(4) -0.09515(8) 0.25591(17) 0.0269(8) Uani 1 1 d . . . . .
H106 H 0.220537 -0.079119 0.282688 0.032 Uiso 1 1 calc R . . . .
C107 C 0.2202(4) -0.12381(9) 0.27927(19) 0.0347(9) Uani 1 1 d . . . . .
H107 H 0.214135 -0.126887 0.321286 0.042 Uiso 1 1 calc R . . . .
C108 C 0.2260(4) -0.14765(9) 0.2398(2) 0.0351(9) Uani 1 1 d . . . . .
H108 H 0.225266 -0.166840 0.255452 0.042 Uiso 1 1 calc R . . . .
C109 C 0.2328(4) -0.14301(8) 0.1774(2) 0.0322(9) Uani 1 1 d . . . . .
H109 H 0.236452 -0.159139 0.150944 0.039 Uiso 1 1 calc R . . . .
C110 C 0.2343(3) -0.11433(8) 0.15339(18) 0.0260(8) Uani 1 1 d . . . . .
H110 H 0.237569 -0.111372 0.110988 0.031 Uiso 1 1 calc R . . . .
C111 C -0.2035(3) -0.11640(7) -0.07604(17) 0.0230(7) Uani 1 1 d . . . . .
C112 C -0.2802(4) -0.10151(8) -0.12570(17) 0.0272(8) Uani 1 1 d . . . . .
H112 H -0.351355 -0.091101 -0.119307 0.033 Uiso 1 1 calc R . . . .
C113 C -0.2484(4) -0.10250(8) -0.18493(18) 0.0329(9) Uani 1 1 d . . . . .
H113 H -0.299625 -0.092771 -0.218617 0.039 Uiso 1 1 calc R . . . .
C114 C -0.1415(4) -0.11772(8) -0.19530(19) 0.0334(9) Uani 1 1 d . . . . .
C115 C -0.0671(4) -0.13245(8) -0.14453(19) 0.0331(9) Uani 1 1 d . . . . .
H115 H 0.004055 -0.142882 -0.150735 0.040 Uiso 1 1 calc R . . . .
C116 C -0.0974(4) -0.13187(8) -0.08470(18) 0.0289(8) Uani 1 1 d . . . . .
H116 H -0.046913 -0.141740 -0.050991 0.035 Uiso 1 1 calc R . . . .
C117 C -0.1092(6) -0.11865(11) -0.2602(2) 0.0544(14) Uani 1 1 d . . . . .
H11A H -0.139865 -0.136811 -0.280815 0.082 Uiso 1 1 calc GR . . . .
H11B H -0.018775 -0.117548 -0.256358 0.082 Uiso 1 1 calc GR . . . .
H11C H -0.148340 -0.102189 -0.284702 0.082 Uiso 1 1 calc GR . . . .
N3 N -0.1559(3) -0.08551(6) 0.03339(13) 0.0211(6) Uani 1 1 d . . . . .
O9 O -0.3698(2) -0.10800(6) -0.00386(12) 0.0313(6) Uani 1 1 d . . . . .
O10 O -0.1809(3) -0.13924(5) 0.03632(12) 0.0321(6) Uani 1 1 d . . . . .
O11 O -0.2823(2) -0.04763(5) -0.01879(11) 0.0248(5) Uani 1 1 d . . . . .
O12 O 0.2534(2) -0.03832(5) 0.22137(10) 0.0182(5) Uani 1 1 d . . . . .
S3 S -0.23801(8) -0.11440(2) 0.00025(4) 0.02358(19) Uani 1 1 d . . . . .
C118 C -0.2865(5) 0.13402(11) 0.0089(3) 0.0512(12) Uani 1 1 d . . . . .
H118 H -0.302570 0.147551 -0.024324 0.061 Uiso 1 1 calc R . . . .
C119 C -0.3276(6) 0.11898(17) 0.1050(3) 0.086(2) Uani 1 1 d . . . . .
H11D H -0.377467 0.101611 0.092124 0.129 Uiso 1 1 calc GR . . . .
H11E H -0.354754 0.127874 0.140644 0.129 Uiso 1 1 calc GR . . . .
H11F H -0.239678 0.113596 0.116781 0.129 Uiso 1 1 calc GR . . . .
C120 C -0.4318(5) 0.16328(12) 0.0576(3) 0.0648(16) Uani 1 1 d . . . . .
H12A H -0.402103 0.175228 0.094432 0.097 Uiso 1 1 calc GR . . . .
H12B H -0.514180 0.155477 0.059409 0.097 Uiso 1 1 calc GR . . . .
H12C H -0.437378 0.175183 0.020232 0.097 Uiso 1 1 calc GR . . . .
N4 N -0.3432(4) 0.13883(9) 0.05579(18) 0.0442(9) Uani 1 1 d . . . . .
O13 O -0.2135(3) 0.11348(6) 0.00323(14) 0.0429(7) Uani 1 1 d . . . . .
C121 C 0.4562(4) 0.30711(9) 0.3739(2) 0.0378(10) Uani 1 1 d . . . . .
H12D H 0.419375 0.325883 0.380807 0.057 Uiso 1 1 calc GR . . . .
H12E H 0.432777 0.301914 0.329863 0.057 Uiso 1 1 calc GR . . . .
H12F H 0.546986 0.308398 0.385712 0.057 Uiso 1 1 calc GR . . . .
C122 C 0.3308(3) 0.29095(8) 0.45033(18) 0.0277(8) Uani 1 1 d . . . . .
H122 H 0.302129 0.310377 0.450418 0.033 Uiso 1 1 calc R . . . .
C123 C 0.4620(4) 0.25483(8) 0.41053(19) 0.0312(8) Uani 1 1 d . . . . .
H12G H 0.467772 0.249823 0.367854 0.047 Uiso 1 1 calc GR . . . .
H12H H 0.407243 0.240963 0.425798 0.047 Uiso 1 1 calc GR . . . .
H12I H 0.544931 0.254089 0.437034 0.047 Uiso 1 1 calc GR . . . .
N6 N 0.4102(3) 0.28463(7) 0.41190(14) 0.0265(7) Uani 1 1 d . . . . .
O14 O 0.2921(3) 0.27330(6) 0.48578(13) 0.0324(6) Uani 1 1 d . . . . .
C124 C -0.2806(4) 0.04497(8) 0.53683(19) 0.0321(9) Uani 1 1 d . . . . .
H124 H -0.253862 0.025469 0.534732 0.039 Uiso 1 1 calc R . . . .
C125 C -0.4030(4) 0.02764(10) 0.6138(2) 0.0409(10) Uani 1 1 d . . . . .
H12J H -0.493606 0.026053 0.601269 0.061 Uiso 1 1 calc GR . . . .
H12K H -0.381029 0.032484 0.657973 0.061 Uiso 1 1 calc GR . . . .
H12L H -0.364629 0.009118 0.606334 0.061 Uiso 1 1 calc GR . . . .
C126 C -0.4094(4) 0.08042(8) 0.5797(2) 0.0322(9) Uani 1 1 d . . . . .
H12M H -0.355933 0.094513 0.564245 0.048 Uiso 1 1 calc GR . . . .
H12N H -0.413607 0.085093 0.622748 0.048 Uiso 1 1 calc GR . . . .
H12O H -0.493174 0.081177 0.553966 0.048 Uiso 1 1 calc GR . . . .
N5 N -0.3573(3) 0.05079(7) 0.57689(15) 0.0275(7) Uani 1 1 d . . . . .
O15 O -0.2420(3) 0.06292(6) 0.50257(13) 0.0369(7) Uani 1 1 d . . . . .
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
H1A C1 H1B 109.3 . . ?
C2 C1 H1A 111.5 . . ?
C2 C1 H1B 111.5 . . ?
N1 C1 H1A 111.5 . . ?
N1 C1 H1B 111.5 . . ?
N1 C1 C2 101.3(2) . . ?
C3 C2 C1 130.0(3) . . ?
C19 C2 C1 110.8(3) . . ?
C19 C2 C3 119.2(3) . . ?
C2 C3 C4 133.5(3) . . ?
C12 C3 C2 120.0(3) . . ?
C12 C3 C4 106.4(3) . . ?
C3 C4 C5 104.8(2) . . ?
C27 C4 C3 118.1(3) . . ?
C27 C4 C5 121.2(3) . . ?
O4 C4 C3 98.4(2) . . ?
O4 C4 C5 99.6(2) . . ?
O4 C4 C27 111.0(3) . . ?
C6 C5 C4 134.4(3) . . ?
C6 C5 C10 120.8(3) . . ?
C10 C5 C4 104.7(3) . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 117.9(3) . . ?
C7 C6 H6 121.0 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 121.0 . . ?
C5 C10 C11 105.5(3) . . ?
C9 C10 C5 121.0(3) . . ?
C9 C10 C11 133.3(3) . . ?
C10 C11 C12 104.5(2) . . ?
C33 C11 C10 121.6(3) . . ?
C33 C11 C12 121.1(3) . . ?
O4 C11 C10 99.5(2) . . ?
O4 C11 C12 99.2(2) . . ?
O4 C11 C33 106.4(2) . . ?
C3 C12 C11 104.7(3) . . ?
C3 C12 C13 122.6(3) . . ?
C13 C12 C11 132.6(3) . . ?
C12 C13 C14 123.7(3) . . ?
C12 C13 C18 117.6(3) . . ?
C14 C13 C18 118.7(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 C19 122.9(3) . . ?
C19 C18 C13 117.8(3) . . ?
C2 C19 C18 122.5(3) . . ?
C2 C19 C20 109.1(3) . . ?
C18 C19 C20 128.3(3) . . ?
N1 C20 C19 105.0(3) . . ?
O3 C20 C19 130.5(3) . . ?
O3 C20 N1 124.5(3) . . ?
C22 C21 S1 118.8(3) . . ?
C26 C21 C22 121.8(3) . . ?
C26 C21 S1 119.4(3) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C39 120.2(4) . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 C39 121.0(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 120.6 . . ?
C25 C26 C21 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C28 C27 C4 121.5(3) . . ?
C28 C27 C32 119.0(3) . . ?
C32 C27 C4 119.5(3) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C11 121.0(3) . . ?
C38 C33 C11 119.1(3) . . ?
C38 C33 C34 119.2(3) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C24 C39 H39A 109.5 . . ?
C24 C39 H39B 109.5 . . ?
C24 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1 N1 S1 120.3(2) . . ?
C20 N1 C1 112.6(2) . . ?
C20 N1 S1 125.2(2) . . ?
C4 O4 C11 98.5(2) . . ?
N1 S1 C21 104.64(15) . . ?
O1 S1 C21 109.42(16) . . ?
O1 S1 N1 107.49(14) . . ?
O1 S1 O2 120.15(15) . . ?
O2 S1 C21 109.19(16) . . ?
O2 S1 N1 104.77(14) . . ?
C43 C40 C41 109.3(3) . . ?
C43 C40 C59 122.6(3) . . ?
C59 C40 C41 128.0(3) . . ?
N2 C41 C40 104.7(3) . . ?
O7 C41 C40 130.5(3) . . ?
O7 C41 N2 124.8(3) . . ?
H42A C42 H42B 109.3 . . ?
C43 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
N2 C42 H42A 111.5 . . ?
N2 C42 H42B 111.5 . . ?
N2 C42 C43 101.3(3) . . ?
C40 C43 C42 110.8(3) . . ?
C40 C43 C44 119.3(3) . . ?
C44 C43 C42 129.9(3) . . ?
C43 C44 C45 133.9(3) . . ?
C53 C44 C43 120.0(3) . . ?
C53 C44 C45 106.1(3) . . ?
C44 C45 C46 105.0(2) . . ?
C60 C45 C44 118.1(3) . . ?
C60 C45 C46 121.2(3) . . ?
O8 C45 C44 98.8(2) . . ?
O8 C45 C46 99.3(2) . . ?
O8 C45 C60 110.6(3) . . ?
C47 C46 C45 134.2(3) . . ?
C47 C46 C51 120.7(3) . . ?
C51 C46 C45 105.0(3) . . ?
C46 C47 H47 120.9 . . ?
C46 C47 C48 118.2(3) . . ?
C48 C47 H47 120.9 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(3) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.1(3) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 121.1 . . ?
C51 C50 C49 117.8(3) . . ?
C51 C50 H50 121.1 . . ?
C46 C51 C52 105.2(3) . . ?
C50 C51 C46 121.5(3) . . ?
C50 C51 C52 133.1(3) . . ?
C51 C52 C53 104.8(3) . . ?
C66 C52 C51 121.5(3) . . ?
C66 C52 C53 120.6(3) . . ?
O8 C52 C51 99.5(2) . . ?
O8 C52 C53 99.5(2) . . ?
O8 C52 C66 106.7(2) . . ?
C44 C53 C52 104.7(3) . . ?
C44 C53 C54 122.4(3) . . ?
C54 C53 C52 132.7(3) . . ?
C53 C54 C55 123.6(3) . . ?
C53 C54 C59 117.7(3) . . ?
C55 C54 C59 118.7(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 120.9(3) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.3(3) . . ?
C59 C58 H58 119.8 . . ?
C40 C59 C54 117.8(3) . . ?
C40 C59 C58 123.2(3) . . ?
C58 C59 C54 119.0(3) . . ?
C61 C60 C45 119.9(3) . . ?
C61 C60 C65 119.2(3) . . ?
C65 C60 C45 120.9(3) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.7(4) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.6(4) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.5(4) . . ?
C65 C64 H64 119.7 . . ?
C60 C65 H65 120.1 . . ?
C64 C65 C60 119.8(3) . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C52 122.4(3) . . ?
C67 C66 C71 118.7(3) . . ?
C71 C66 C52 118.5(3) . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.3(4) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 120.9(4) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 120.5 . . ?
C68 C69 C70 119.1(3) . . ?
C70 C69 H69 120.5 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.3(4) . . ?
C71 C70 H70 119.8 . . ?
C66 C71 H71 119.7 . . ?
C70 C71 C66 120.6(4) . . ?
C70 C71 H71 119.7 . . ?
C73 C72 C77 121.2(3) . . ?
C73 C72 S2 119.7(3) . . ?
C77 C72 S2 119.0(3) . . ?
C72 C73 H73 120.5 . . ?
C74 C73 C72 118.9(3) . . ?
C74 C73 H73 120.5 . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.2(4) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 C78 120.7(4) . . ?
C76 C75 C74 118.7(4) . . ?
C76 C75 C78 120.7(4) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 C75 121.5(4) . . ?
C77 C76 H76 119.3 . . ?
C72 C77 H77 120.7 . . ?
C76 C77 C72 118.6(3) . . ?
C76 C77 H77 120.7 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C41 N2 C42 112.7(3) . . ?
C41 N2 S2 125.3(2) . . ?
C42 N2 S2 120.9(2) . . ?
C45 O8 C52 98.2(2) . . ?
N2 S2 C72 104.67(15) . . ?
O5 S2 C72 108.71(16) . . ?
O5 S2 N2 104.24(14) . . ?
O6 S2 C72 109.49(16) . . ?
O6 S2 N2 107.94(15) . . ?
O6 S2 O5 120.56(15) . . ?
C82 C79 C80 109.3(3) . . ?
C82 C79 C98 123.2(3) . . ?
C98 C79 C80 127.5(3) . . ?
N3 C80 C79 104.5(3) . . ?
O11 C80 C79 130.7(3) . . ?
O11 C80 N3 124.8(3) . . ?
H81A C81 H81B 109.3 . . ?
C82 C81 H81A 111.5 . . ?
C82 C81 H81B 111.5 . . ?
N3 C81 H81A 111.5 . . ?
N3 C81 H81B 111.5 . . ?
N3 C81 C82 101.4(3) . . ?
C79 C82 C81 111.0(3) . . ?
C79 C82 C83 119.0(3) . . ?
C83 C82 C81 129.9(3) . . ?
C82 C83 C84 134.2(3) . . ?
C92 C83 C82 119.7(3) . . ?
C92 C83 C84 106.1(3) . . ?
C83 C84 C85 104.5(3) . . ?
C105 C84 C83 119.5(3) . . ?
C105 C84 C85 120.5(3) . . ?
O12 C84 C83 99.2(2) . . ?
O12 C84 C85 99.6(2) . . ?
O12 C84 C105 109.9(3) . . ?
C86 C85 C84 134.1(3) . . ?
C86 C85 C90 120.4(3) . . ?
C90 C85 C84 105.2(3) . . ?
C85 C86 H86 120.8 . . ?
C85 C86 C87 118.4(3) . . ?
C87 C86 H86 120.8 . . ?
C86 C87 H87 119.4 . . ?
C88 C87 C86 121.1(4) . . ?
C88 C87 H87 119.4 . . ?
C87 C88 H88 119.5 . . ?
C87 C88 C89 120.9(4) . . ?
C89 C88 H88 119.5 . . ?
C88 C89 H89 121.2 . . ?
C90 C89 C88 117.6(4) . . ?
C90 C89 H89 121.2 . . ?
C85 C90 C91 104.7(3) . . ?
C89 C90 C85 121.6(3) . . ?
C89 C90 C91 133.5(3) . . ?
C90 C91 C92 104.5(3) . . ?
C99 C91 C90 121.6(3) . . ?
C99 C91 C92 120.9(3) . . ?
O12 C91 C90 100.0(3) . . ?
O12 C91 C92 99.3(2) . . ?
O12 C91 C99 106.1(2) . . ?
C83 C92 C91 104.6(3) . . ?
C83 C92 C93 122.9(3) . . ?
C93 C92 C91 132.4(3) . . ?
C92 C93 C94 124.0(3) . . ?
C92 C93 C98 117.7(3) . . ?
C94 C93 C98 118.3(3) . . ?
C93 C94 H94 119.6 . . ?
C95 C94 C93 120.9(3) . . ?
C95 C94 H94 119.6 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.5(3) . . ?
C96 C95 H95 119.8 . . ?
C95 C96 H96 119.4 . . ?
C97 C96 C95 121.2(3) . . ?
C97 C96 H96 119.4 . . ?
C96 C97 H97 119.9 . . ?
C96 C97 C98 120.1(3) . . ?
C98 C97 H97 119.9 . . ?
C79 C98 C93 117.4(3) . . ?
C79 C98 C97 123.6(3) . . ?
C97 C98 C93 119.1(3) . . ?
C100 C99 C91 122.2(3) . . ?
C100 C99 C104 118.7(3) . . ?
C104 C99 C91 118.5(3) . . ?
C99 C100 H100 119.8 . . ?
C99 C100 C101 120.4(4) . . ?
C101 C100 H100 119.8 . . ?
C100 C101 H101 119.6 . . ?
C102 C101 C100 120.7(4) . . ?
C102 C101 H101 119.6 . . ?
C101 C102 H102 120.2 . . ?
C101 C102 C103 119.6(4) . . ?
C103 C102 H102 120.2 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0(4) . . ?
C104 C103 H103 120.0 . . ?
C99 C104 H104 119.8 . . ?
C103 C104 C99 120.5(4) . . ?
C103 C104 H104 119.8 . . ?
C106 C105 C84 119.8(3) . . ?
C106 C105 C110 119.1(3) . . ?
C110 C105 C84 121.0(3) . . ?
C105 C106 H106 119.6 . . ?
C105 C106 C107 120.8(3) . . ?
C107 C106 H106 119.6 . . ?
C106 C107 H107 120.1 . . ?
C108 C107 C106 119.8(4) . . ?
C108 C107 H107 120.1 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 C107 119.9(4) . . ?
C109 C108 H108 120.0 . . ?
C108 C109 H109 119.7 . . ?
C108 C109 C110 120.6(4) . . ?
C110 C109 H109 119.7 . . ?
C105 C110 C109 119.7(3) . . ?
C105 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C112 C111 S3 119.5(3) . . ?
C116 C111 C112 121.5(3) . . ?
C116 C111 S3 118.9(3) . . ?
C111 C112 H112 120.8 . . ?
C113 C112 C111 118.5(4) . . ?
C113 C112 H112 120.8 . . ?
C112 C113 H113 119.2 . . ?
C112 C113 C114 121.6(4) . . ?
C114 C113 H113 119.2 . . ?
C113 C114 C117 120.7(4) . . ?
C115 C114 C113 118.3(4) . . ?
C115 C114 C117 121.0(4) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 C114 121.1(4) . . ?
C116 C115 H115 119.4 . . ?
C111 C116 C115 119.0(4) . . ?
C111 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
C114 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C80 N3 C81 112.5(3) . . ?
C80 N3 S3 124.4(2) . . ?
C81 N3 S3 121.7(2) . . ?
C84 O12 C91 98.2(2) . . ?
N3 S3 C111 104.56(15) . . ?
O9 S3 C111 109.91(17) . . ?
O9 S3 N3 107.73(15) . . ?
O9 S3 O10 120.33(17) . . ?
O10 S3 C111 108.69(17) . . ?
O10 S3 N3 104.39(15) . . ?
N4 C118 H118 116.3 . . ?
O13 C118 H118 116.3 . . ?
O13 C118 N4 127.3(5) . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
N4 C119 H11D 109.5 . . ?
N4 C119 H11E 109.5 . . ?
N4 C119 H11F 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N4 C120 H12A 109.5 . . ?
N4 C120 H12B 109.5 . . ?
N4 C120 H12C 109.5 . . ?
C118 N4 C119 119.2(5) . . ?
C118 N4 C120 123.7(5) . . ?
C119 N4 C120 116.9(5) . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
N6 C121 H12D 109.5 . . ?
N6 C121 H12E 109.5 . . ?
N6 C121 H12F 109.5 . . ?
N6 C122 H122 117.2 . . ?
O14 C122 H122 117.2 . . ?
O14 C122 N6 125.6(4) . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
N6 C123 H12G 109.5 . . ?
N6 C123 H12H 109.5 . . ?
N6 C123 H12I 109.5 . . ?
C121 N6 C123 117.4(3) . . ?
C122 N6 C121 122.1(3) . . ?
C122 N6 C123 120.3(3) . . ?
N5 C124 H124 117.1 . . ?
O15 C124 H124 117.1 . . ?
O15 C124 N5 125.9(4) . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
N5 C125 H12J 109.5 . . ?
N5 C125 H12K 109.5 . . ?
N5 C125 H12L 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
N5 C126 H12M 109.5 . . ?
N5 C126 H12N 109.5 . . ?
N5 C126 H12O 109.5 . . ?
C124 N5 C125 122.0(3) . . ?
C124 N5 C126 120.1(3) . . ?
C125 N5 C126 117.6(3) . . ?
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
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.499(4) . ?
C1 N1 1.471(4) . ?
C2 C3 1.389(4) . ?
C2 C19 1.388(5) . ?
C3 C4 1.544(4) . ?
C3 C12 1.380(4) . ?
C4 C5 1.548(5) . ?
C4 C27 1.502(4) . ?
C4 O4 1.451(4) . ?
C5 C6 1.379(5) . ?
C5 C10 1.407(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C10 C11 1.534(5) . ?
C11 C12 1.547(4) . ?
C11 C33 1.505(4) . ?
C11 O4 1.465(4) . ?
C12 C13 1.418(4) . ?
C13 C14 1.421(4) . ?
C13 C18 1.435(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.409(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.413(5) . ?
C18 C19 1.422(4) . ?
C19 C20 1.473(4) . ?
C20 N1 1.417(4) . ?
C20 O3 1.215(4) . ?
C21 C22 1.395(5) . ?
C21 C26 1.385(5) . ?
C21 S1 1.751(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(5) . ?
C24 C25 1.391(5) . ?
C24 C39 1.504(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(5) . ?
C27 C32 1.403(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.393(5) . ?
C33 C38 1.389(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N1 S1 1.656(3) . ?
O1 S1 1.419(3) . ?
O2 S1 1.429(2) . ?
C40 C41 1.477(4) . ?
C40 C43 1.382(4) . ?
C40 C59 1.419(4) . ?
C41 N2 1.416(4) . ?
C41 O7 1.217(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.497(4) . ?
C42 N2 1.472(4) . ?
C43 C44 1.390(5) . ?
C44 C45 1.540(4) . ?
C44 C53 1.385(4) . ?
C45 C46 1.544(5) . ?
C45 C60 1.508(4) . ?
C45 O8 1.453(4) . ?
C46 C47 1.374(5) . ?
C46 C51 1.403(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.404(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.397(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(5) . ?
C51 C52 1.537(5) . ?
C52 C53 1.541(4) . ?
C52 C66 1.510(4) . ?
C52 O8 1.465(4) . ?
C53 C54 1.413(4) . ?
C54 C55 1.421(4) . ?
C54 C59 1.438(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.373(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.411(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.368(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.422(4) . ?
C60 C61 1.387(5) . ?
C60 C65 1.394(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.386(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.381(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.384(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.392(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.384(5) . ?
C66 C71 1.387(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.385(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.374(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.382(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.385(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.393(5) . ?
C72 C77 1.397(5) . ?
C72 S2 1.752(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.377(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.398(6) . ?
C75 C76 1.391(6) . ?
C75 C78 1.504(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.381(5) . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
N2 S2 1.656(3) . ?
O5 S2 1.435(2) . ?
O6 S2 1.427(3) . ?
C79 C80 1.485(4) . ?
C79 C82 1.380(5) . ?
C79 C98 1.416(5) . ?
C80 N3 1.419(4) . ?
C80 O11 1.209(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.498(4) . ?
C81 N3 1.477(4) . ?
C82 C83 1.397(5) . ?
C83 C84 1.534(5) . ?
C83 C92 1.384(5) . ?
C84 C85 1.548(5) . ?
C84 C105 1.509(5) . ?
C84 O12 1.449(4) . ?
C85 C86 1.376(5) . ?
C85 C90 1.407(5) . ?
C86 H86 0.9300 . ?
C86 C87 1.393(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.383(6) . ?
C88 H88 0.9300 . ?
C88 C89 1.402(5) . ?
C89 H89 0.9300 . ?
C89 C90 1.375(5) . ?
C90 C91 1.535(5) . ?
C91 C92 1.550(5) . ?
C91 C99 1.502(5) . ?
C91 O12 1.463(4) . ?
C92 C93 1.408(5) . ?
C93 C94 1.417(5) . ?
C93 C98 1.446(5) . ?
C94 H94 0.9300 . ?
C94 C95 1.365(5) . ?
C95 H95 0.9300 . ?
C95 C96 1.411(5) . ?
C96 H96 0.9300 . ?
C96 C97 1.365(5) . ?
C97 H97 0.9300 . ?
C97 C98 1.419(5) . ?
C99 C100 1.384(5) . ?
C99 C104 1.392(5) . ?
C100 H100 0.9300 . ?
C100 C101 1.389(5) . ?
C101 H101 0.9300 . ?
C101 C102 1.365(6) . ?
C102 H102 0.9300 . ?
C102 C103 1.388(6) . ?
C103 H103 0.9300 . ?
C103 C104 1.389(5) . ?
C104 H104 0.9300 . ?
C105 C106 1.388(5) . ?
C105 C110 1.389(5) . ?
C106 H106 0.9300 . ?
C106 C107 1.392(5) . ?
C107 H107 0.9300 . ?
C107 C108 1.380(6) . ?
C108 H108 0.9300 . ?
C108 C109 1.377(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.396(5) . ?
C110 H110 0.9300 . ?
C111 C112 1.389(5) . ?
C111 C116 1.381(5) . ?
C111 S3 1.755(4) . ?
C112 H112 0.9300 . ?
C112 C113 1.384(5) . ?
C113 H113 0.9300 . ?
C113 C114 1.394(6) . ?
C114 C115 1.390(6) . ?
C114 C117 1.504(6) . ?
C115 H115 0.9300 . ?
C115 C116 1.389(6) . ?
C116 H116 0.9300 . ?
C117 H11A 0.9600 . ?
C117 H11B 0.9600 . ?
C117 H11C 0.9600 . ?
N3 S3 1.656(3) . ?
O9 S3 1.430(3) . ?
O10 S3 1.432(3) . ?
C118 H118 0.9300 . ?
C118 N4 1.297(6) . ?
C118 O13 1.236(6) . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C119 N4 1.373(7) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C120 N4 1.464(6) . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C121 N6 1.451(5) . ?
C122 H122 0.9300 . ?
C122 N6 1.330(5) . ?
C122 O14 1.231(5) . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C123 N6 1.459(5) . ?
C124 H124 0.9300 . ?
C124 N5 1.331(5) . ?
C124 O15 1.222(5) . ?
C125 H12J 0.9600 . ?
C125 H12K 0.9600 . ?
C125 H12L 0.9600 . ?
C125 N5 1.455(5) . ?
C126 H12M 0.9600 . ?
C126 H12N 0.9600 . ?
C126 H12O 0.9600 . ?
C126 N5 1.457(5) . ?
