#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:41:06 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/83/7158325.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_7158325
loop_
_publ_author_name
'Shen, Jinhui'
'Yu, Aimin'
'Meng, Xiangtai'
_publ_section_title
;
 Stereoselective [4 + 3] annulation of azadienes and ethyl
 4-bromo-3-oxobutanoate: construction of benzindeno-fused azepine
 derivatives.
;
_journal_issue                   41
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9026
_journal_page_last               9030
_journal_paper_doi               10.1039/d1ob01749g
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C29 H27 N O7 S'
_chemical_formula_sum            'C29 H27 N O7 S'
_chemical_formula_weight         533.57
_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             2021-08-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                112.119(2)
_cell_angle_beta                 96.2310(10)
_cell_angle_gamma                100.0470(10)
_cell_formula_units_Z            2
_cell_length_a                   8.19470(10)
_cell_length_b                   13.0078(2)
_cell_length_c                   13.8955(2)
_cell_measurement_reflns_used    6931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9720
_cell_measurement_theta_min      3.4920
_cell_volume                     1326.27(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  68.00   0.50    0.50    --   42.30 -82.00 150.00  166
  2  ω    -43.00 -15.00   0.50    0.50    --   42.30 -82.00 -60.00   56
  3  ω    -29.00  15.00   0.50    0.50    --   42.30 -54.00-150.00   88
  4  ω    -43.00  -9.00   0.50    0.50    --   42.30 -82.00-150.00   68
  5  ω      9.00  38.00   0.50    0.50    --   42.30 -82.00  60.00   58
  6  ω     -1.00  70.00   0.50    0.50    --   42.30 -82.00 -60.00  142
  7  ω     41.00  66.00   0.50    0.50    --   42.30  82.00 -30.00   50
  8  ω     16.00  73.00   0.50    0.50    --   42.30  82.00 -60.00  114
  9  ω     11.00  64.00   0.50    0.50    --   42.30 -65.00 -30.00  106
 10  ω      0.00  48.00   0.50    0.50    --   42.30 -82.00-150.00   96
 11  ω    -23.00  35.00   0.50    0.50    --   42.30 -77.00  60.00  116
 12  ω     42.00  69.00   0.50    0.50    --   42.30 -82.00  60.00   54
 13  ω     27.00  52.00   0.50    0.50    --   42.30  82.00-120.00   50
 14  ω    -45.00 -19.00   0.50    0.50    --   42.30 -82.00  60.00   52
 15  ω     62.00 130.00   0.50    0.50    --   42.30  82.00-120.00  136
 16  ω     78.00 132.00   0.50    0.50    --   42.30  82.00 -60.00  108
 17  ω     19.00  44.00   0.50    0.50    --   42.30 -77.00 -30.00   50
 18  ω    -43.00  14.00   0.50    0.50    --   42.30 -77.00 -30.00  114
 19  ω     68.00 175.00   0.50    0.50    --   93.70  50.00-150.00  214
 20  ω     57.00 109.00   0.50    0.50    --   93.70 -82.00-180.00  104
 21  ω      4.00  52.00   0.50    0.50    --   93.70 -82.00-180.00   96
 22  ω    129.00 183.00   0.50    0.50    --   93.70  59.00 150.00  108
 23  ω     72.00 169.00   0.50    0.50    --   93.70  68.00 120.00  194
 24  ω     44.00  97.00   0.50    0.50    --   93.70 -82.00  30.00  106
 25  ω     17.00  73.00   0.50    0.50    --   93.70 -82.00 150.00  112
 26  ω     99.00 183.00   0.50    0.50    --   93.70  68.00  60.00  168
 27  ω      7.00 101.00   0.50    0.50    --   93.70 -82.00 -90.00  188
 28  ω     32.00  93.00   0.50    0.50    --   93.70 -82.00-120.00  122
 29  ω     27.00  58.00   0.50    0.50    --   93.70 -82.00  60.00   62
 30  ω     76.00 106.00   0.50    0.50    --   93.70 -82.00  60.00   60
 31  ω     10.00  35.00   0.50    0.50    --   93.70 -82.00 120.00   50
 32  ω     17.00  86.00   0.50    0.50    --   93.70 -82.00 -30.00  138
 33  ω     36.00 121.00   0.50    0.50    --   93.70 -82.00   0.00  170
 34  ω     64.00 126.00   0.50    0.50    --   93.70  50.00-120.00  124
 35  ω     71.00 152.00   0.50    0.50    --   93.70  68.00  90.00  162
 36  ω     45.00 118.00   0.50    0.50    --   93.70 -82.00 120.00  146
 37  ω     77.00 102.00   0.50    0.50    --   93.70  68.00 -30.00   50
 38  ω     50.00  95.00   0.50    0.50    --   93.70 -82.00 -60.00   90
 39  ω     83.00 183.00   0.50    0.50    --   93.70  33.00-180.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0742620000
_diffrn_orient_matrix_UB_12      -0.0752831000
_diffrn_orient_matrix_UB_13      -0.0910975000
_diffrn_orient_matrix_UB_21      0.0811829000
_diffrn_orient_matrix_UB_22      -0.0480929000
_diffrn_orient_matrix_UB_23      0.0740274000
_diffrn_orient_matrix_UB_31      -0.1603940000
_diffrn_orient_matrix_UB_32      -0.0964792000
_diffrn_orient_matrix_UB_33      -0.0329463000
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11874
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.274
_diffrn_reflns_theta_min         3.498
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0134(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0624P)²+0.1890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4128
_reflns_number_total             4682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01749g2.cif
_cod_data_source_block           exp_1161_auto
_cod_depositor_comments
'Adding full bibliography for 7158322--7158326.cif.'
_cod_original_cell_volume        1326.26(4)
_cod_database_code               7158325
_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 97.36
_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 Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C37(H37), C19(H19), C17(H17), C11(H11), C14(H14),
 C36(H36), C33(H33), C34(H34), C13(H13), C12(H12)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C38(H38A,H38B,H38C), C29(H29A,H29B,H29C)
;
_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 1.685
_oxdiff_exptl_absorpt_empirical_full_min 0.523
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
S23 S 0.32265(5) 0.66376(3) 0.16627(3) 0.04725(16) Uani 1 1 d . . . . .
O9 O 0.85791(14) 0.91606(10) 0.32067(10) 0.0527(3) Uani 1 1 d . . . . .
O31 O 0.36322(16) 0.91342(11) 0.51905(10) 0.0584(3) Uani 1 1 d . . . . .
O27 O 0.45981(17) 0.70847(11) 0.56540(10) 0.0605(3) Uani 1 1 d . . . . .
O25 O 0.44019(15) 0.62719(11) 0.10012(11) 0.0653(4) Uani 1 1 d . . . . .
O24 O 0.27093(16) 0.60497(11) 0.23065(10) 0.0603(3) Uani 1 1 d . . . . .
O21 O 1.02739(18) 0.44898(12) 0.33623(12) 0.0711(4) Uani 1 1 d . . . . .
N3 N 0.40829(16) 0.79913(12) 0.24459(11) 0.0469(3) Uani 1 1 d . . . . .
O30 O 0.67634(18) 0.86151(14) 0.62857(11) 0.0762(4) Uani 1 1 d . . . . .
C15 C 0.80504(19) 0.72537(14) 0.39806(13) 0.0448(4) Uani 1 1 d . . . . .
C5 C 0.41145(19) 0.85860(13) 0.44069(13) 0.0441(4) Uani 1 1 d . . . . .
C2 C 0.5816(2) 0.84592(13) 0.25140(13) 0.0450(4) Uani 1 1 d . . . . .
C8 C 0.70647(19) 0.85772(13) 0.32883(13) 0.0440(4) Uani 1 1 d . . . . .
C6 C 0.54042(19) 0.78753(14) 0.44593(13) 0.0439(4) Uani 1 1 d . . . . .
H6 H 0.489290 0.708220 0.397121 0.053 Uiso 1 1 calc R U . . .
C1 C 0.6542(2) 0.89949(14) 0.18735(14) 0.0503(4) Uani 1 1 d . . . . .
C32 C 0.1399(2) 0.66678(14) 0.08976(12) 0.0460(4) Uani 1 1 d . . . . .
C7 C 0.71499(19) 0.82248(14) 0.41869(13) 0.0444(4) Uani 1 1 d . . . . .
H7 H 0.782786 0.887855 0.481196 0.053 Uiso 1 1 calc R U . . .
C16 C 0.9592(2) 0.73902(16) 0.45794(15) 0.0527(4) Uani 1 1 d . . . . .
H16 H 1.010251 0.809667 0.512323 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3327(2) 0.85489(15) 0.33485(13) 0.0492(4) Uani 1 1 d . . . . .
H4A H 0.214398 0.816240 0.318844 0.059 Uiso 1 1 calc R U . . .
H4B H 0.337678 0.932686 0.342474 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7333(2) 0.61885(15) 0.31569(14) 0.0516(4) Uani 1 1 d . . . . .
H20 H 0.630867 0.608065 0.272940 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5693(2) 0.79149(15) 0.55715(14) 0.0505(4) Uani 1 1 d . . . . .
C37 C -0.0134(2) 0.64907(17) 0.11957(15) 0.0569(5) Uani 1 1 d . . . . .
H37 H -0.020301 0.636824 0.180916 0.068 Uiso 1 1 calc R U . . .
C18 C 0.9645(2) 0.54456(16) 0.35914(15) 0.0535(4) Uani 1 1 d . . . . .
C19 C 0.8113(2) 0.52977(16) 0.29672(15) 0.0545(4) Uani 1 1 d . . . . .
H19 H 0.761076 0.459318 0.241823 0.065 Uiso 1 1 calc R U . . .
C17 C 1.0400(2) 0.64991(17) 0.43906(16) 0.0586(5) Uani 1 1 d . . . . .
H17 H 1.144345 0.661169 0.480038 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8246(2) 0.94127(15) 0.23381(14) 0.0531(4) Uani 1 1 d . . . . .
C11 C 0.5975(3) 0.91665(17) 0.09742(16) 0.0626(5) Uani 1 1 d . . . . .
H11 H 0.484919 0.888948 0.063431 0.075 Uiso 1 1 calc R U . . .
C35 C -0.1498(3) 0.66686(16) -0.03309(16) 0.0643(5) Uani 1 1 d . . . . .
C14 C 0.9417(3) 1.00070(18) 0.19822(18) 0.0684(5) Uani 1 1 d . . . . .
H14 H 1.054575 1.027871 0.231571 0.082 Uiso 1 1 calc R U . . .
C36 C -0.1565(2) 0.64954(19) 0.05828(16) 0.0665(5) Uani 1 1 d . . . . .
H36 H -0.259929 0.637911 0.079017 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1507(3) 0.6842(2) -0.00158(15) 0.0667(5) Uani 1 1 d . . . . .
H33 H 0.254314 0.695722 -0.022092 0.080 Uiso 1 1 calc R U . . .
C34 C 0.0063(3) 0.6844(2) -0.06178(17) 0.0746(6) Uani 1 1 d . . . . .
H34 H 0.013409 0.696591 -0.123152 0.090 Uiso 1 1 calc R U . . .
C13 C 0.8810(3) 1.0175(2) 0.10984(19) 0.0760(6) Uani 1 1 d . . . . .
H13 H 0.954800 1.057646 0.082912 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7127(3) 0.97571(19) 0.06041(18) 0.0756(6) Uani 1 1 d . . . . .
H12 H 0.676566 0.987922 0.000643 0.091 Uiso 1 1 calc R U . . .
C22 C 1.1879(3) 0.4595(2) 0.3942(2) 0.0783(6) Uani 1 1 d . . . . .
H22A H 1.214914 0.386092 0.371832 0.117 Uiso 1 1 calc R U . . .
H22B H 1.184998 0.487792 0.468362 0.117 Uiso 1 1 calc R U . . .
H22C H 1.272215 0.511573 0.381423 0.117 Uiso 1 1 calc R U . . .
C28 C 0.4662(3) 0.7081(2) 0.67027(18) 0.0763(6) Uani 1 1 d . . . . .
H28A H 0.581118 0.739655 0.709836 0.092 Uiso 1 1 calc R U . . .
H28B H 0.432137 0.630227 0.663846 0.092 Uiso 1 1 calc R U . . .
C38 C -0.3076(3) 0.6645(2) -0.1011(2) 0.0948(9) Uani 1 1 d . . . . .
H38A H -0.404669 0.638640 -0.076051 0.142 Uiso 1 1 calc R U . . .
H38B H -0.313201 0.613508 -0.173028 0.142 Uiso 1 1 calc R U . . .
H38C H -0.305633 0.739867 -0.097546 0.142 Uiso 1 1 calc R U . . .
C29 C 0.3545(4) 0.7755(2) 0.7278(2) 0.0969(8) Uani 1 1 d . . . . .
H29A H 0.240588 0.744161 0.688892 0.145 Uiso 1 1 calc R U . . .
H29B H 0.389928 0.853134 0.735862 0.145 Uiso 1 1 calc R U . . .
H29C H 0.359915 0.773360 0.796385 0.145 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O25 S23 O24 119.87(9) . . ?
O25 S23 N3 105.77(7) . . ?
O25 S23 C32 109.42(8) . . ?
O24 S23 N3 108.32(8) . . ?
O24 S23 C32 107.75(8) . . ?
N3 S23 C32 104.70(7) . . ?
C8 O9 C10 106.24(13) . . ?
C26 O27 C28 116.72(16) . . ?
C18 O21 C22 118.17(16) . . ?
C2 N3 S23 119.92(11) . . ?
C2 N3 C4 116.79(13) . . ?
C4 N3 S23 118.70(11) . . ?
C16 C15 C7 121.97(15) . . ?
C16 C15 C20 117.76(15) . . ?
C20 C15 C7 120.27(14) . . ?
O31 C5 C6 121.06(15) . . ?
O31 C5 C4 118.51(14) . . ?
C4 C5 C6 120.30(13) . . ?
N3 C2 C1 128.01(15) . . ?
C8 C2 N3 124.13(16) . . ?
C8 C2 C1 107.55(14) . . ?
O9 C8 C7 114.82(13) . . ?
C2 C8 O9 110.95(15) . . ?
C2 C8 C7 134.23(15) . . ?
C5 C6 H6 107.7 . . ?
C5 C6 C7 117.45(13) . . ?
C7 C6 H6 107.7 . . ?
C26 C6 C5 107.54(13) . . ?
C26 C6 H6 107.7 . . ?
C26 C6 C7 108.31(13) . . ?
C10 C1 C2 104.90(15) . . ?
C10 C1 C11 118.33(18) . . ?
C11 C1 C2 136.76(17) . . ?
C37 C32 S23 119.97(14) . . ?
C37 C32 C33 120.37(16) . . ?
C33 C32 S23 119.64(14) . . ?
C15 C7 C6 109.50(13) . . ?
C15 C7 H7 107.5 . . ?
C8 C7 C15 110.58(13) . . ?
C8 C7 C6 114.13(13) . . ?
C8 C7 H7 107.5 . . ?
C6 C7 H7 107.5 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.63(16) . . ?
C17 C16 H16 119.2 . . ?
N3 C4 C5 116.54(13) . . ?
N3 C4 H4A 108.2 . . ?
N3 C4 H4B 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.17(16) . . ?
C19 C20 H20 119.4 . . ?
O27 C26 C6 111.40(14) . . ?
O30 C26 O27 124.42(17) . . ?
O30 C26 C6 124.17(16) . . ?
C32 C37 H37 120.2 . . ?
C32 C37 C36 119.69(18) . . ?
C36 C37 H37 120.2 . . ?
O21 C18 C19 115.32(17) . . ?
O21 C18 C17 125.04(16) . . ?
C17 C18 C19 119.63(16) . . ?
C20 C19 C18 120.19(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.58(16) . . ?
C18 C17 H17 120.2 . . ?
O9 C10 C1 110.36(15) . . ?
C14 C10 O9 125.24(17) . . ?
C14 C10 C1 124.39(19) . . ?
C1 C11 H11 120.9 . . ?
C12 C11 C1 118.2(2) . . ?
C12 C11 H11 120.9 . . ?
C36 C35 C34 118.05(17) . . ?
C36 C35 C38 121.0(2) . . ?
C34 C35 C38 121.0(2) . . ?
C10 C14 H14 122.1 . . ?
C10 C14 C13 115.8(2) . . ?
C13 C14 H14 122.1 . . ?
C37 C36 C35 121.29(19) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.11(19) . . ?
C34 C33 H33 120.4 . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.5(2) . . ?
C33 C34 H34 119.3 . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.5(2) . . ?
C12 C13 H13 119.3 . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O27 C28 H28A 109.4 . . ?
O27 C28 H28B 109.4 . . ?
O27 C28 C29 111.0(2) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S23 O25 1.4219(13) . ?
S23 O24 1.4316(14) . ?
S23 N3 1.6545(14) . ?
S23 C32 1.7552(16) . ?
O9 C8 1.3769(19) . ?
O9 C10 1.377(2) . ?
O31 C5 1.2071(19) . ?
O27 C26 1.328(2) . ?
O27 C28 1.454(2) . ?
O21 C18 1.369(2) . ?
O21 C22 1.422(3) . ?
N3 C2 1.422(2) . ?
N3 C4 1.457(2) . ?
O30 C26 1.198(2) . ?
C15 C7 1.523(2) . ?
C15 C16 1.379(2) . ?
C15 C20 1.397(2) . ?
C5 C6 1.534(2) . ?
C5 C4 1.520(2) . ?
C2 C8 1.345(2) . ?
C2 C1 1.438(2) . ?
C8 C7 1.482(2) . ?
C6 H6 0.9800 . ?
C6 C7 1.555(2) . ?
C6 C26 1.518(2) . ?
C1 C10 1.392(3) . ?
C1 C11 1.396(3) . ?
C32 C37 1.373(2) . ?
C32 C33 1.380(3) . ?
C7 H7 0.9800 . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C19 1.373(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.375(2) . ?
C18 C19 1.386(3) . ?
C18 C17 1.380(3) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C10 C14 1.377(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C35 C36 1.376(3) . ?
C35 C34 1.388(3) . ?
C35 C38 1.505(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(3) . ?
C36 H36 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.374(3) . ?
C34 H34 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.386(3) . ?
C12 H12 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.468(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S23 N3 C2 C8 -98.07(17) . . . . ?
S23 N3 C2 C1 89.26(19) . . . . ?
S23 N3 C4 C5 96.15(15) . . . . ?
S23 C32 C37 C36 -178.86(15) . . . . ?
S23 C32 C33 C34 178.87(17) . . . . ?
O9 C8 C7 C15 -72.01(17) . . . . ?
O9 C8 C7 C6 164.01(13) . . . . ?
O9 C10 C14 C13 -179.48(18) . . . . ?
O31 C5 C6 C7 -115.92(17) . . . . ?
O31 C5 C6 C26 6.5(2) . . . . ?
O31 C5 C4 N3 172.98(14) . . . . ?
O25 S23 N3 C2 -13.45(15) . . . . ?
O25 S23 N3 C4 -168.65(12) . . . . ?
O25 S23 C32 C37 151.07(15) . . . . ?
O25 S23 C32 C33 -27.37(18) . . . . ?
O24 S23 N3 C2 116.24(13) . . . . ?
O24 S23 N3 C4 -38.97(14) . . . . ?
O24 S23 C32 C37 19.21(17) . . . . ?
O24 S23 C32 C33 -159.23(15) . . . . ?
O21 C18 C19 C20 177.32(17) . . . . ?
O21 C18 C17 C16 -176.68(17) . . . . ?
N3 S23 C32 C37 -95.96(15) . . . . ?
N3 S23 C32 C33 85.61(16) . . . . ?
N3 C2 C8 O9 -173.80(14) . . . . ?
N3 C2 C8 C7 6.0(3) . . . . ?
N3 C2 C1 C10 173.49(15) . . . . ?
N3 C2 C1 C11 -6.9(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C15 C20 C19 C18 -0.5(3) . . . . ?
C5 C6 C7 C15 -164.27(13) . . . . ?
C5 C6 C7 C8 -39.72(19) . . . . ?
C5 C6 C26 O27 88.47(16) . . . . ?
C5 C6 C26 O30 -90.8(2) . . . . ?
C2 N3 C4 C5 -59.8(2) . . . . ?
C2 C8 C7 C15 108.2(2) . . . . ?
C2 C8 C7 C6 -15.8(3) . . . . ?
C2 C1 C10 O9 0.10(18) . . . . ?
C2 C1 C10 C14 -179.05(18) . . . . ?
C2 C1 C11 C12 179.4(2) . . . . ?
C8 O9 C10 C1 -0.01(18) . . . . ?
C8 O9 C10 C14 179.13(18) . . . . ?
C8 C2 C1 C10 -0.15(18) . . . . ?
C8 C2 C1 C11 179.5(2) . . . . ?
C6 C5 C4 N3 -11.1(2) . . . . ?
C1 C2 C8 O9 0.15(18) . . . . ?
C1 C2 C8 C7 179.91(17) . . . . ?
C1 C10 C14 C13 -0.5(3) . . . . ?
C1 C11 C12 C13 0.1(3) . . . . ?
C32 S23 N3 C2 -129.00(13) . . . . ?
C32 S23 N3 C4 75.80(13) . . . . ?
C32 C37 C36 C35 0.3(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C7 C15 C16 C17 179.61(17) . . . . ?
C7 C15 C20 C19 -179.09(16) . . . . ?
C7 C6 C26 O27 -143.66(14) . . . . ?
C7 C6 C26 O30 37.1(2) . . . . ?
C16 C15 C7 C8 113.48(17) . . . . ?
C16 C15 C7 C6 -119.92(17) . . . . ?
C16 C15 C20 C19 1.7(3) . . . . ?
C4 N3 C2 C8 57.6(2) . . . . ?
C4 N3 C2 C1 -115.08(18) . . . . ?
C4 C5 C6 C7 68.25(19) . . . . ?
C4 C5 C6 C26 -169.37(14) . . . . ?
C20 C15 C7 C8 -65.67(19) . . . . ?
C20 C15 C7 C6 60.93(19) . . . . ?
C20 C15 C16 C17 -1.2(3) . . . . ?
C26 O27 C28 C29 89.8(2) . . . . ?
C26 C6 C7 C15 73.74(16) . . . . ?
C26 C6 C7 C8 -161.70(14) . . . . ?
C37 C32 C33 C34 0.4(3) . . . . ?
C19 C18 C17 C16 1.8(3) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C10 O9 C8 C2 -0.09(18) . . . . ?
C10 O9 C8 C7 -179.90(13) . . . . ?
C10 C1 C11 C12 -1.0(3) . . . . ?
C10 C14 C13 C12 -0.5(3) . . . . ?
C11 C1 C10 O9 -179.60(15) . . . . ?
C11 C1 C10 C14 1.3(3) . . . . ?
C14 C13 C12 C11 0.7(4) . . . . ?
C36 C35 C34 C33 0.3(3) . . . . ?
C33 C32 C37 C36 -0.4(3) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C22 O21 C18 C19 177.22(18) . . . . ?
C22 O21 C18 C17 -4.2(3) . . . . ?
C28 O27 C26 O30 3.7(3) . . . . ?
C28 O27 C26 C6 -175.52(15) . . . . ?
C38 C35 C36 C37 178.55(19) . . . . ?
C38 C35 C34 C33 -178.5(2) . . . . ?
