#------------------------------------------------------------------------------
#$Date: 2022-04-20 01:23:03 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566823.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_1566823
loop_
_publ_author_name
'Zhou, Jun'
'Mao, Lijun'
'Wu, Meng-Xiang'
'Peng, Zhiyong'
'Yang, Yiming'
'Zhou, Manfei'
'Zhao, Xiao-Li'
'Shi, Xueliang'
'Yang, Hai-Bo'
_publ_section_title
;
 Extended phenothiazines: synthesis, photophysical and redox properties,
 and efficient photocatalytic oxidative coupling of amines
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01086K
_journal_year                    2022
_chemical_formula_moiety         'C74 H69 N S'
_chemical_formula_sum            'C74 H69 N S'
_chemical_formula_weight         1004.36
_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             2022-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-21 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.660(2)
_cell_angle_beta                 90.552(2)
_cell_angle_gamma                96.116(2)
_cell_formula_units_Z            2
_cell_length_a                   7.16900(10)
_cell_length_b                   17.2492(3)
_cell_length_c                   25.1684(5)
_cell_measurement_reflns_used    24472
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.0300
_cell_measurement_theta_min      3.6530
_cell_volume                     2962.06(9)
_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      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -49.00   1.00    1.00    --    0.00 -63.00 -50.00   40
  2  ω    -25.00  25.00   1.00    1.00    --    0.00  63.00  86.00   50
  3  ω      6.00 120.00   1.00    2.00    --   95.80 -63.00 -50.00  114
  4  ω     71.00 143.00   1.00    2.00    --   95.80  63.00  86.00   72
  5  ω    -20.00  23.00   1.00    1.00    --    0.00 -57.00  30.00   43
  6  ω     -3.00  24.00   1.00    1.00    --    0.00 -63.00 -50.00   27
  7  ω     34.00  84.00   1.00    1.00    --    0.00  37.00-120.00   50
  8  ω    -38.00  16.00   1.00    1.00    --    0.00 -57.00-120.00   54
  9  ω    -19.00  62.00   1.00    1.00    --    0.00  37.00   0.00   81
 10  ω    -24.00   8.00   1.00    1.00    --    0.00  19.00-150.00   32
 11  ω     55.00  86.00   1.00    1.00    --    0.00  37.00  60.00   31
 12  ω     -5.00  22.00   1.00    1.00    --    0.00  37.00-120.00   27
 13  ω     32.00  84.00   1.00    1.00    --    0.00  19.00-150.00   52
 14  ω    -30.00  12.00   1.00    1.00    --    0.00  77.00  30.00   42
 15  ω     30.00  58.00   1.00    1.00    --    0.00  77.00  30.00   28
 16  ω     -7.00  51.00   1.00    1.00    --    0.00  37.00  60.00   58
 17  ω    -82.00 -57.00   1.00    1.00    --    0.00 -57.00-120.00   25
 18  ω    -89.00 -33.00   1.00    1.00    --    0.00 -57.00  30.00   56
 19  ω    149.00 175.00   1.00    2.00    --   95.80  81.00  45.96   26
 20  ω     71.00 185.00   1.00    2.00    --   95.80  58.00  51.24  114
 21  ω     63.00  88.00   1.00    2.00    --   95.80  81.00  45.96   25
 22  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 150.00   26
 23  ω    107.00 133.00   1.00    2.00    --   95.80  82.00 -90.00   26
 24  ω    154.00 180.00   1.00    2.00    --   95.80  77.00-180.00   26
 25  ω    133.00 159.00   1.00    2.00    --   95.80  82.00   0.00   26
 26  ω     63.00 102.00   1.00    2.00    --   95.80  82.00 -90.00   39
 27  ω     65.00 115.00   1.00    2.00    --   95.80  77.00 120.00   50
 28  ω     70.00 185.00   1.00    2.00    --   95.80  64.00   4.70  115
 29  ω     65.00  90.00   1.00    2.00    --   95.80  77.00-162.44   25
 30  ω     75.00 184.00   1.00    2.00    --   95.80  45.00 -30.00  109
 31  ω    157.00 185.00   1.00    2.00    --   95.80  61.00 -30.00   28
 32  ω     64.00 104.00   1.00    2.00    --   95.80  80.00 163.55   40
 33  ω    142.00 174.00   1.00    2.00    --   95.80  80.00 163.55   32
 34  ω     66.00 185.00   1.00    2.00    --   95.80  74.00-126.48  119
 35  ω     72.00 185.00   1.00    2.00    --   95.80  56.00 110.33  113
 36  ω    122.00 148.00   1.00    2.00    --   95.80  82.00-150.00   26
 37  ω     63.00  88.00   1.00    2.00    --   95.80  82.00-150.00   25
 38  ω     65.00  94.00   1.00    2.00    --   95.80  77.00-120.00   29
 39  ω     65.00 136.00   1.00    2.00    --   95.80  77.00-180.00   71
 40  ω     99.00 124.00   1.00    2.00    --   95.80  77.00 -60.00   25
 41  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 -60.00   25
 42  ω      6.00 128.00   1.00    2.00    --   95.80 -82.00 150.00  122
 43  ω     65.00  90.00   1.00    2.00    --   95.80  77.00  90.00   25
 44  ω     64.00  89.00   1.00    2.00    --   95.80  79.00  70.13   25
 45  ω     74.00 120.00   1.00    2.00    --   95.80  61.00  30.00   46
 46  ω    126.00 151.00   1.00    2.00    --   95.80  61.00  30.00   25
 47  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 150.00   25
 48  ω     71.00 135.00   1.00    2.00    --   95.80  61.00-150.00   64
 49  ω     35.00 105.00   1.00    2.00    --   95.80 -82.00-120.00   70
 50  ω     65.00  91.00   1.00    2.00    --   95.80  77.00  30.00   26
 51  ω    122.00 184.00   1.00    2.00    --   95.80  52.00 -79.38   62
 52  ω    130.00 177.00   1.00    2.00    --   95.80  82.00 120.00   47
 53  ω     75.00 139.00   1.00    2.00    --   95.80  45.00-180.00   64
 54  ω    147.00 179.00   1.00    2.00    --   95.80  45.00-180.00   32
 55  ω     65.00  90.00   1.00    2.00    --   95.80  77.00-150.00   25
 56  ω     65.00 130.00   1.00    2.00    --   95.80  77.00  60.00   65
 57  ω     63.00  88.00   1.00    2.00    --   95.80  82.00-120.00   25
 58  ω     71.00  97.00   1.00    2.00    --   95.80  61.00 -30.00   26
 59  ω      7.00 128.00   1.00    2.00    --   95.80 -82.00 -60.00  121
 60  ω     65.00  91.00   1.00    2.00    --   95.80  77.00   0.00   26
 61  ω     64.00  89.00   1.00    2.00    --   95.80  79.00 102.51   25
 62  ω     72.00  97.00   1.00    2.00    --   95.80  61.00   0.00   25
 63  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 -30.00   26
 64  ω     63.00  88.00   1.00    2.00    --   95.80  82.00  90.00   25
 65  ω     73.00  99.00   1.00    2.00    --   95.80  52.00 -79.38   26
 66  ω     75.00 154.00   1.00    2.00    --   95.80  45.00   0.00   79
 67  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 120.00   26
 68  ω     68.00  94.00   1.00    2.00    --   95.80  68.00 -82.73   26
 69  ω     25.00 113.00   1.00    2.00    --   95.80 -82.00  90.00   88
 70  ω     63.00  89.00   1.00    2.00    --   95.80  82.00  30.00   26
 71  ω     78.00 127.00   1.00    2.00    --   95.80 -82.00  60.00   49
 72  ω     63.00  88.00   1.00    2.00    --   95.80  82.00   0.00   25
;
_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      0.1502747000
_diffrn_orient_matrix_UB_12      0.0496414000
_diffrn_orient_matrix_UB_13      0.0443815000
_diffrn_orient_matrix_UB_21      0.0362634000
_diffrn_orient_matrix_UB_22      -0.0781568000
_diffrn_orient_matrix_UB_23      0.0145032000
_diffrn_orient_matrix_UB_31      0.1513079000
_diffrn_orient_matrix_UB_32      -0.0152630000
_diffrn_orient_matrix_UB_33      -0.0436971000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74173
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.670
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58292
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0547
_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)+(0.0609P)²+1.9740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9254
_reflns_number_total             10555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01086k2.cif
_cod_data_source_block           exp_2547
_cod_database_code               1566823
_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 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C20(H20), C21(H21), C23(H23), C24(H24),
 C30(H30), C32(H32), C40(H40), C42(H42), C48(H48), C52(H52), C53(H53), C54(H54),
  C55(H55), C59(H59), C62(H62), C66(H66), C67(H67), C68(H68), C69(H69), C73(H73)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), 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 1.765
_oxdiff_exptl_absorpt_empirical_full_min 0.600
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 0.52006(8) 0.51624(3) 0.66318(2) 0.04564(16) Uani 1 1 d . . . . .
N1 N 0.3416(2) 0.64228(8) 0.75679(6) 0.0317(3) Uani 1 1 d . . . . .
C1 C 0.1863(2) 0.24591(10) 0.68923(7) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.3488(3) 0.21128(11) 0.69727(8) 0.0326(4) Uani 1 1 d . . . . .
C3 C 0.4166(3) 0.15493(11) 0.65250(9) 0.0382(4) Uani 1 1 d . . . . .
H3 H 0.523040 0.131284 0.658012 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3308(3) 0.13294(11) 0.60006(9) 0.0381(4) Uani 1 1 d . . . . .
C5 C 0.1705(3) 0.16815(11) 0.59286(8) 0.0347(4) Uani 1 1 d . . . . .
H5 H 0.111427 0.153974 0.557797 0.042 Uiso 1 1 calc R . . . .
C6 C 0.0954(3) 0.22399(10) 0.63650(8) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.4100(4) 0.07225(14) 0.55241(10) 0.0558(6) Uani 1 1 d . . . . .
H7A H 0.535310 0.092964 0.546477 0.084 Uiso 1 1 calc GR . . . .
H7B H 0.332661 0.063565 0.519413 0.084 Uiso 1 1 calc GR . . . .
H7C H 0.412431 0.021620 0.561011 0.084 Uiso 1 1 calc GR . . . .
C8 C 0.4505(3) 0.23451(14) 0.75320(9) 0.0466(5) Uani 1 1 d . . . . .
H8A H 0.472609 0.292772 0.767299 0.070 Uiso 1 1 calc GR . . . .
H8B H 0.568329 0.212145 0.749562 0.070 Uiso 1 1 calc GR . . . .
H8C H 0.375348 0.213407 0.778389 0.070 Uiso 1 1 calc GR . . . .
C9 C -0.0814(3) 0.25906(12) 0.62702(9) 0.0384(4) Uani 1 1 d . . . . .
H9A H -0.177449 0.244469 0.649878 0.058 Uiso 1 1 calc GR . . . .
H9B H -0.122744 0.237734 0.588691 0.058 Uiso 1 1 calc GR . . . .
H9C H -0.056797 0.317302 0.636467 0.058 Uiso 1 1 calc GR . . . .
C10 C -0.0666(2) 0.49920(10) 0.87358(7) 0.0276(4) Uani 1 1 d . . . . .
C11 C -0.2357(3) 0.53013(12) 0.86807(8) 0.0356(4) Uani 1 1 d . . . . .
C12 C -0.2964(3) 0.58898(12) 0.91322(9) 0.0446(5) Uani 1 1 d . . . . .
H12 H -0.408215 0.610028 0.909389 0.054 Uiso 1 1 calc R . . . .
C13 C -0.1953(3) 0.61690(13) 0.96343(9) 0.0475(5) Uani 1 1 d . . . . .
C14 C -0.0268(3) 0.58676(13) 0.96741(9) 0.0459(5) Uani 1 1 d . . . . .
H14 H 0.044504 0.605963 1.000575 0.055 Uiso 1 1 calc R . . . .
C15 C 0.0404(3) 0.52845(12) 0.92339(8) 0.0354(4) Uani 1 1 d . . . . .
C16 C 0.2250(3) 0.49719(16) 0.92943(9) 0.0528(6) Uani 1 1 d . . . . .
H16A H 0.206008 0.439033 0.921768 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.276225 0.521235 0.966626 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.310750 0.511352 0.903735 0.079 Uiso 1 1 calc GR . . . .
C17 C -0.2719(5) 0.67713(16) 1.01232(11) 0.0720(8) Uani 1 1 d . . . . .
H17A H -0.312198 0.721231 1.000646 0.108 Uiso 1 1 calc GR . . . .
H17B H -0.175551 0.698040 1.041161 0.108 Uiso 1 1 calc GR . . . .
H17C H -0.376610 0.650265 1.026112 0.108 Uiso 1 1 calc GR . . . .
C18 C -0.3512(3) 0.50065(16) 0.81460(10) 0.0562(6) Uani 1 1 d . . . . .
H18A H -0.286008 0.518706 0.786391 0.084 Uiso 1 1 calc GR . . . .
H18B H -0.469954 0.522174 0.819769 0.084 Uiso 1 1 calc GR . . . .
H18C H -0.371462 0.442220 0.803443 0.084 Uiso 1 1 calc GR . . . .
C19 C 0.2945(3) 0.69972(10) 0.80740(7) 0.0295(4) Uani 1 1 d . . . . .
C20 C 0.1217(3) 0.72778(11) 0.81270(8) 0.0358(4) Uani 1 1 d . . . . .
H20 H 0.035786 0.713003 0.782595 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0759(3) 0.77848(12) 0.86345(8) 0.0396(5) Uani 1 1 d . . . . .
H21 H -0.041767 0.797079 0.866929 0.047 Uiso 1 1 calc R . . . .
C22 C 0.2012(3) 0.80202(11) 0.90898(8) 0.0364(4) Uani 1 1 d . . . . .
C23 C 0.3773(3) 0.77455(12) 0.90157(8) 0.0406(5) Uani 1 1 d . . . . .
H23 H 0.465780 0.790808 0.931034 0.049 Uiso 1 1 calc R . . . .
C24 C 0.4238(3) 0.72372(11) 0.85147(8) 0.0367(4) Uani 1 1 d . . . . .
H24 H 0.542041 0.705742 0.847504 0.044 Uiso 1 1 calc R . . . .
C25 C 0.1546(4) 0.85692(13) 0.96546(9) 0.0498(6) Uani 1 1 d . . . . .
C26 C 0.1909(4) 0.81636(15) 1.01078(9) 0.0555(6) Uani 1 1 d . . . . .
H26A H 0.117598 0.764066 1.002164 0.083 Uiso 1 1 calc GR . . . .
H26B H 0.156167 0.850021 1.045906 0.083 Uiso 1 1 calc GR . . . .
H26C H 0.321786 0.809576 1.012658 0.083 Uiso 1 1 calc GR . . . .
C27 C -0.0509(5) 0.8727(2) 0.96722(11) 0.0875(11) Uani 1 1 d . . . . .
H27A H -0.074319 0.903829 0.942292 0.131 Uiso 1 1 calc GR . . . .
H27B H -0.078025 0.902434 1.004282 0.131 Uiso 1 1 calc GR . . . .
H27C H -0.129657 0.821640 0.956212 0.131 Uiso 1 1 calc GR . . . .
C28 C 0.2842(6) 0.93721(15) 0.97764(12) 0.0907(12) Uani 1 1 d . . . . .
H28A H 0.412768 0.926154 0.976933 0.136 Uiso 1 1 calc GR . . . .
H28B H 0.260091 0.971844 1.013616 0.136 Uiso 1 1 calc GR . . . .
H28C H 0.260984 0.963899 0.949992 0.136 Uiso 1 1 calc GR . . . .
C29 C 0.3659(3) 0.96744(10) 0.73847(8) 0.0307(4) Uani 1 1 d . . . . .
C30 C 0.2958(3) 1.02268(11) 0.78351(9) 0.0385(5) Uani 1 1 d . . . . .
H30 H 0.188712 1.045946 0.778076 0.046 Uiso 1 1 calc R . . . .
C31 C 0.3807(3) 1.04407(11) 0.83617(9) 0.0408(5) Uani 1 1 d . . . . .
C32 C 0.5399(3) 1.00862(12) 0.84337(8) 0.0393(5) Uani 1 1 d . . . . .
H32 H 0.597764 1.022026 0.878553 0.047 Uiso 1 1 calc R . . . .
C33 C 0.6158(3) 0.95351(10) 0.79953(8) 0.0318(4) Uani 1 1 d . . . . .
C34 C 0.5283(2) 0.93282(9) 0.74655(7) 0.0258(4) Uani 1 1 d . . . . .
C35 C 0.2674(3) 0.94697(13) 0.68226(9) 0.0430(5) Uani 1 1 d . . . . .
H35A H 0.136380 0.952903 0.686711 0.065 Uiso 1 1 calc GR . . . .
H35B H 0.281813 0.891802 0.661869 0.065 Uiso 1 1 calc GR . . . .
H35C H 0.321320 0.983164 0.662358 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.7909(3) 0.91720(14) 0.80912(9) 0.0486(5) Uani 1 1 d . . . . .
H36A H 0.841252 0.943419 0.846175 0.073 Uiso 1 1 calc GR . . . .
H36B H 0.882272 0.925103 0.782968 0.073 Uiso 1 1 calc GR . . . .
H36C H 0.760624 0.859970 0.804310 0.073 Uiso 1 1 calc GR . . . .
C37 C 0.3025(4) 1.10552(15) 0.88381(11) 0.0638(7) Uani 1 1 d . . . . .
H37A H 0.316854 1.157975 0.877312 0.096 Uiso 1 1 calc GR . . . .
H37B H 0.369193 1.108667 0.917759 0.096 Uiso 1 1 calc GR . . . .
H37C H 0.171705 1.088905 0.886617 0.096 Uiso 1 1 calc GR . . . .
C38 C 0.8341(2) 0.71003(10) 0.55477(7) 0.0268(4) Uani 1 1 d . . . . .
C39 C 1.0012(3) 0.67743(11) 0.56091(8) 0.0327(4) Uani 1 1 d . . . . .
C40 C 1.0655(3) 0.62131(12) 0.51501(9) 0.0422(5) Uani 1 1 d . . . . .
H40 H 1.175939 0.599250 0.518914 0.051 Uiso 1 1 calc R . . . .
C41 C 0.9697(3) 0.59743(12) 0.46371(9) 0.0438(5) Uani 1 1 d . . . . .
C42 C 0.8060(3) 0.63081(12) 0.45892(8) 0.0429(5) Uani 1 1 d . . . . .
H42 H 0.740671 0.615437 0.424733 0.052 Uiso 1 1 calc R . . . .
C43 C 0.7353(3) 0.68664(11) 0.50341(8) 0.0326(4) Uani 1 1 d . . . . .
C44 C 0.5548(3) 0.72073(14) 0.49566(9) 0.0452(5) Uani 1 1 d . . . . .
H44A H 0.468798 0.712606 0.523086 0.068 Uiso 1 1 calc GR . . . .
H44B H 0.500098 0.693322 0.459265 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.580805 0.777934 0.499700 0.068 Uiso 1 1 calc GR . . . .
C45 C 1.1081(3) 0.70065(14) 0.61591(10) 0.0494(6) Uani 1 1 d . . . . .
H45A H 1.124076 0.758873 0.630955 0.074 Uiso 1 1 calc GR . . . .
H45B H 1.228927 0.681010 0.610862 0.074 Uiso 1 1 calc GR . . . .
H45C H 1.039449 0.676909 0.641048 0.074 Uiso 1 1 calc GR . . . .
C46 C 1.0439(5) 0.53665(15) 0.41474(11) 0.0700(8) Uani 1 1 d . . . . .
H46A H 1.136788 0.564470 0.397416 0.105 Uiso 1 1 calc GR . . . .
H46B H 0.942442 0.510426 0.388405 0.105 Uiso 1 1 calc GR . . . .
H46C H 1.099481 0.496499 0.427355 0.105 Uiso 1 1 calc GR . . . .
C47 C 0.3447(2) 0.49638(10) 0.70693(7) 0.0278(4) Uani 1 1 d . . . . .
C48 C 0.2881(2) 0.41663(10) 0.70218(7) 0.0273(4) Uani 1 1 d . . . . .
H48 H 0.329372 0.376790 0.672713 0.033 Uiso 1 1 calc R . . . .
C49 C 0.1686(2) 0.39199(10) 0.74048(7) 0.0252(4) Uani 1 1 d . . . . .
C50 C 0.1174(2) 0.30968(10) 0.73635(7) 0.0262(4) Uani 1 1 d . . . . .
C51 C 0.0086(2) 0.28838(10) 0.77723(7) 0.0272(4) Uani 1 1 d . . . . .
C52 C -0.0413(3) 0.20522(11) 0.77583(8) 0.0320(4) Uani 1 1 d . . . . .
H52 H -0.002309 0.164013 0.746827 0.038 Uiso 1 1 calc R . . . .
C53 C -0.1442(3) 0.18520(11) 0.81591(9) 0.0371(4) Uani 1 1 d . . . . .
H53 H -0.173304 0.130740 0.814392 0.044 Uiso 1 1 calc R . . . .
C54 C -0.2073(3) 0.24675(12) 0.85999(8) 0.0380(4) Uani 1 1 d . . . . .
H54 H -0.279165 0.232449 0.887016 0.046 Uiso 1 1 calc R . . . .
C55 C -0.1636(3) 0.32695(12) 0.86320(8) 0.0333(4) Uani 1 1 d . . . . .
H55 H -0.206875 0.366590 0.892389 0.040 Uiso 1 1 calc R . . . .
C56 C -0.0527(2) 0.35126(10) 0.82261(7) 0.0270(4) Uani 1 1 d . . . . .
C57 C -0.0033(2) 0.43403(10) 0.82618(7) 0.0262(4) Uani 1 1 d . . . . .
C58 C 0.1067(2) 0.45496(10) 0.78551(7) 0.0246(3) Uani 1 1 d . . . . .
C59 C 0.1630(2) 0.53765(10) 0.78791(7) 0.0251(4) Uani 1 1 d . . . . .
H59 H 0.118769 0.578439 0.816120 0.030 Uiso 1 1 calc R . . . .
C60 C 0.2789(2) 0.55983(10) 0.75069(7) 0.0256(4) Uani 1 1 d . . . . .
C61 C 0.4429(2) 0.67378(10) 0.71871(7) 0.0257(4) Uani 1 1 d . . . . .
C62 C 0.4698(2) 0.75602(10) 0.72564(7) 0.0256(4) Uani 1 1 d . . . . .
H62 H 0.415862 0.790543 0.755432 0.031 Uiso 1 1 calc R . . . .
C63 C 0.5770(2) 0.79075(10) 0.68902(7) 0.0244(3) Uani 1 1 d . . . . .
C64 C 0.6088(2) 0.87544(10) 0.69800(7) 0.0250(4) Uani 1 1 d . . . . .
C65 C 0.7158(2) 0.90679(10) 0.66062(7) 0.0254(4) Uani 1 1 d . . . . .
C66 C 0.7537(2) 0.99244(10) 0.66824(8) 0.0299(4) Uani 1 1 d . . . . .
H66 H 0.708080 1.028536 0.698969 0.036 Uiso 1 1 calc R . . . .
C67 C 0.8549(3) 1.02231(11) 0.63161(8) 0.0339(4) Uani 1 1 d . . . . .
H67 H 0.876663 1.078295 0.637429 0.041 Uiso 1 1 calc R . . . .
C68 C 0.9272(3) 0.96899(11) 0.58477(8) 0.0349(4) Uani 1 1 d . . . . .
H68 H 0.995422 0.990031 0.559806 0.042 Uiso 1 1 calc R . . . .
C69 C 0.8973(3) 0.88692(11) 0.57604(8) 0.0311(4) Uani 1 1 d . . . . .
H69 H 0.947385 0.852562 0.545354 0.037 Uiso 1 1 calc R . . . .
C70 C 0.7907(2) 0.85261(10) 0.61303(7) 0.0256(4) Uani 1 1 d . . . . .
C71 C 0.7580(2) 0.76783(10) 0.60400(7) 0.0255(4) Uani 1 1 d . . . . .
C72 C 0.6529(2) 0.73685(10) 0.64161(7) 0.0244(3) Uani 1 1 d . . . . .
C73 C 0.6189(2) 0.65182(10) 0.63480(7) 0.0260(4) Uani 1 1 d . . . . .
H73 H 0.664015 0.615973 0.603856 0.031 Uiso 1 1 calc R . . . .
C74 C 0.5227(2) 0.62095(10) 0.67188(7) 0.0264(4) 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'
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
C47 S1 C74 103.28(8) . . ?
C60 N1 C19 115.96(14) . . ?
C61 N1 C19 117.17(13) . . ?
C61 N1 C60 126.86(14) . . ?
C2 C1 C6 120.03(16) . . ?
C2 C1 C50 119.49(16) . . ?
C6 C1 C50 120.40(15) . . ?
C1 C2 C8 121.14(17) . . ?
C3 C2 C1 118.99(18) . . ?
C3 C2 C8 119.87(17) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.12(18) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.04(17) . . ?
C3 C4 C7 120.52(19) . . ?
C5 C4 C7 121.4(2) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.08(18) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C9 121.06(16) . . ?
C5 C6 C1 118.74(17) . . ?
C5 C6 C9 120.20(17) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C57 119.52(16) . . ?
C15 C10 C11 119.78(17) . . ?
C15 C10 C57 120.70(16) . . ?
C10 C11 C12 119.00(19) . . ?
C10 C11 C18 120.68(17) . . ?
C12 C11 C18 120.31(19) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.1(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C17 120.3(2) . . ?
C14 C13 C12 117.79(19) . . ?
C14 C13 C17 121.9(2) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(2) . . ?
C15 C14 H14 118.9 . . ?
C10 C15 C16 120.35(18) . . ?
C14 C15 C10 119.08(19) . . ?
C14 C15 C16 120.57(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 120.98(17) . . ?
C20 C19 C24 120.23(17) . . ?
C24 C19 N1 118.73(17) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.45(19) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.65(19) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 117.29(17) . . ?
C21 C22 C25 122.97(19) . . ?
C23 C22 C25 119.73(19) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.52(19) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 119.79(18) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C22 C25 C26 109.88(17) . . ?
C22 C25 C28 108.2(2) . . ?
C26 C25 C28 108.6(2) . . ?
C27 C25 C22 111.9(2) . . ?
C27 C25 C26 107.5(2) . . ?
C27 C25 C28 110.7(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.99(17) . . ?
C30 C29 C35 119.47(17) . . ?
C34 C29 C35 121.53(16) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.08(18) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C37 120.5(2) . . ?
C32 C31 C30 118.03(18) . . ?
C32 C31 C37 121.5(2) . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.96(19) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 119.19(17) . . ?
C32 C33 C36 120.18(18) . . ?
C34 C33 C36 120.63(17) . . ?
C29 C34 C64 119.49(15) . . ?
C33 C34 C29 119.74(16) . . ?
C33 C34 C64 120.75(15) . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C71 119.69(16) . . ?
C43 C38 C39 120.22(17) . . ?
C43 C38 C71 120.06(16) . . ?
C38 C39 C45 121.13(17) . . ?
C40 C39 C38 118.67(18) . . ?
C40 C39 C45 120.19(18) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 121.98(19) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C46 120.6(2) . . ?
C42 C41 C40 118.01(18) . . ?
C42 C41 C46 121.4(2) . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.3(2) . . ?
C43 C42 H42 118.8 . . ?
C38 C43 C44 121.31(17) . . ?
C42 C43 C38 118.80(18) . . ?
C42 C43 C44 119.88(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 S1 116.82(13) . . ?
C48 C47 C60 120.46(16) . . ?
C60 C47 S1 122.27(13) . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.55(16) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C58 117.45(15) . . ?
C50 C49 C48 121.95(15) . . ?
C50 C49 C58 120.55(16) . . ?
C49 C50 C1 118.99(15) . . ?
C49 C50 C51 119.82(16) . . ?
C51 C50 C1 121.16(15) . . ?
C50 C51 C52 121.79(16) . . ?
C50 C51 C56 119.80(15) . . ?
C52 C51 C56 118.41(16) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.42(18) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.31(17) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.54(18) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.31(18) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C51 117.99(16) . . ?
C57 C56 C51 120.24(16) . . ?
C57 C56 C55 121.77(16) . . ?
C56 C57 C10 120.05(15) . . ?
C58 C57 C10 120.22(15) . . ?
C58 C57 C56 119.73(16) . . ?
C57 C58 C49 119.85(15) . . ?
C57 C58 C59 121.77(15) . . ?
C59 C58 C49 118.37(15) . . ?
C58 C59 H59 118.5 . . ?
C60 C59 C58 123.05(15) . . ?
C60 C59 H59 118.5 . . ?
N1 C60 C47 120.63(15) . . ?
C59 C60 N1 121.21(15) . . ?
C59 C60 C47 118.05(15) . . ?
N1 C61 C74 120.93(14) . . ?
C62 C61 N1 120.84(15) . . ?
C62 C61 C74 118.22(15) . . ?
C61 C62 H62 118.7 . . ?
C61 C62 C63 122.66(16) . . ?
C63 C62 H62 118.7 . . ?
C62 C63 C72 118.42(14) . . ?
C64 C63 C62 121.79(15) . . ?
C64 C63 C72 119.78(15) . . ?
C63 C64 C34 120.80(15) . . ?
C63 C64 C65 119.65(15) . . ?
C65 C64 C34 119.55(14) . . ?
C64 C65 C66 121.78(16) . . ?
C64 C65 C70 120.39(15) . . ?
C66 C65 C70 117.83(15) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.51(17) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.53(16) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.26(17) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 119.4 . . ?
C68 C69 C70 121.29(17) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 C65 118.56(15) . . ?
C71 C70 C65 119.86(15) . . ?
C71 C70 C69 121.58(16) . . ?
C70 C71 C38 120.98(15) . . ?
C72 C71 C38 119.43(14) . . ?
C72 C71 C70 119.58(15) . . ?
C71 C72 C63 120.72(15) . . ?
C71 C72 C73 121.68(15) . . ?
C73 C72 C63 117.59(15) . . ?
C72 C73 H73 118.8 . . ?
C74 C73 C72 122.40(16) . . ?
C74 C73 H73 118.8 . . ?
C61 C74 S1 122.06(13) . . ?
C73 C74 S1 117.07(13) . . ?
C73 C74 C61 120.62(15) . . ?
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 C47 1.7497(18) . ?
S1 C74 1.7539(17) . ?
N1 C19 1.440(2) . ?
N1 C60 1.409(2) . ?
N1 C61 1.403(2) . ?
C1 C2 1.403(2) . ?
C1 C6 1.404(3) . ?
C1 C50 1.496(2) . ?
C2 C3 1.391(3) . ?
C2 C8 1.506(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 C5 1.390(3) . ?
C4 C7 1.509(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(3) . ?
C6 C9 1.507(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.397(3) . ?
C10 C15 1.397(3) . ?
C10 C57 1.498(2) . ?
C11 C12 1.398(3) . ?
C11 C18 1.501(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 C14 1.378(3) . ?
C13 C17 1.516(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(3) . ?
C15 C16 1.504(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.372(3) . ?
C19 C24 1.377(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(3) . ?
C22 C23 1.391(3) . ?
C22 C25 1.528(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.533(3) . ?
C25 C27 1.525(4) . ?
C25 C28 1.534(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.392(3) . ?
C29 C34 1.403(2) . ?
C29 C35 1.505(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(3) . ?
C31 C32 1.384(3) . ?
C31 C37 1.512(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(3) . ?
C33 C34 1.401(2) . ?
C33 C36 1.508(3) . ?
C34 C64 1.499(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.402(2) . ?
C38 C43 1.399(3) . ?
C38 C71 1.499(2) . ?
C39 C40 1.396(3) . ?
C39 C45 1.503(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(3) . ?
C41 C42 1.380(3) . ?
C41 C46 1.514(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(3) . ?
C43 C44 1.510(3) . ?
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 . ?
C47 C48 1.363(2) . ?
C47 C60 1.436(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.420(2) . ?
C49 C50 1.402(2) . ?
C49 C58 1.438(2) . ?
C50 C51 1.405(2) . ?
C51 C52 1.431(2) . ?
C51 C56 1.440(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.357(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.414(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.364(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.429(2) . ?
C56 C57 1.411(2) . ?
C57 C58 1.403(2) . ?
C58 C59 1.424(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.366(2) . ?
C61 C62 1.371(2) . ?
C61 C74 1.434(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.425(2) . ?
C63 C64 1.406(2) . ?
C63 C72 1.438(2) . ?
C64 C65 1.408(2) . ?
C65 C66 1.430(2) . ?
C65 C70 1.440(2) . ?
C66 H66 0.9300 . ?
C66 C67 1.359(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.413(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.362(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.426(2) . ?
C70 C71 1.407(2) . ?
C71 C72 1.402(2) . ?
C72 C73 1.421(2) . ?
C73 H73 0.9300 . ?
C73 C74 1.360(2) . ?
