#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:48:50 +0300 (Fri, 05 May 2023) $
#$Revision: 283366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246321.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_7246321
loop_
_publ_author_name
'Zhang, Zhicheng'
'Wen, Linzi'
'Xu, Shihai'
'Tang, Yu'
'Cao, Xiaohui'
'Feng, Pengju'
_publ_section_title
;
 Consecutive cross-dehydrogenative C--O and C--N construction for the
 synthesis of polyarene with AIE properties under electrochemical
 condition involving oxygen radical species
;
_journal_issue                   6
_journal_name_full               'Green Chemistry'
_journal_page_first              2287
_journal_page_last               2292
_journal_paper_doi               10.1039/D3GC00124E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '0.33(C31 H22 N4 O4 S2)'
_chemical_formula_sum            'C10.33 H7.33 N1.33 O1.33 S0.67'
_chemical_formula_weight         192.88
_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             2022-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-17 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.245(2)
_cell_angle_beta                 100.734(2)
_cell_angle_gamma                116.704(2)
_cell_formula_units_Z            6
_cell_length_a                   10.3322(2)
_cell_length_b                   10.7423(2)
_cell_length_c                   14.3583(2)
_cell_measurement_reflns_used    7446
_cell_measurement_temperature    298.06(10)
_cell_measurement_theta_max      73.5920
_cell_measurement_theta_min      3.2280
_cell_volume                     1358.21(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  17.00   0.50    0.50    --    0.00 -57.00 -90.00  118
  2  ω    -17.00  29.00   0.50    0.50    --    0.00  19.00-120.00   92
  3  ω    -59.00  28.00   0.50    0.50    --    0.00 -77.00   0.00  174
  4  ω     57.00  83.00   0.50    0.50    --    0.00  19.00-120.00   52
  5  ω    -89.00 -51.00   0.50    0.50    --    0.00 -57.00 -90.00   76
  6  ω    -18.00   8.00   0.50    0.50    --    0.00  57.00 -30.00   52
  7  ω     91.00 116.00   0.50    0.50    --   95.20 -82.00-120.00   50
  8  ω     10.00 103.00   0.50    0.50    --   95.20 -30.00 150.00  186
  9  ω     10.00  43.00   0.50    0.50    --   95.20 -82.00  60.00   66
 10  ω     48.00 121.00   0.50    0.50    --   95.20 -77.00 -60.00  146
 11  ω     73.00  98.00   0.50    0.50    --   95.20 -82.00 -60.00   50
 12  ω      6.00  32.00   0.50    0.50    --   95.20 -77.00 -60.00   52
 13  ω      9.00 117.00   0.50    0.50    --   95.20 -61.00  60.00  216
 14  ω     34.00 118.00   0.50    0.50    --   95.20 -61.00-180.00  168
 15  ω      6.00 112.00   0.50    0.50    --   95.20 -30.00-120.00  212
 16  ω     11.00  48.00   0.50    0.50    --   95.20 -82.00-180.00   74
 17  ω     79.00 185.00   0.50    0.50    --   95.20  15.00   0.00  212
 18  ω     88.00 119.00   0.50    0.50    --   95.20 -82.00   0.00   62
 19  ω     57.00 116.00   0.50    0.50    --   95.20 -82.00-180.00  118
 20  ω     76.00 111.00   0.50    0.50    --   95.20 -45.00 -60.00   70
 21  ω     44.00  70.00   0.50    0.50    --   95.20 -82.00   0.00   52
 22  ω     20.00  46.00   0.50    0.50    --   95.20 -82.00 -60.00   52
 23  ω     12.00  90.00   0.50    0.50    --   95.20 -45.00  60.00  156
 24  ω     80.00 106.00   0.50    0.50    --   95.20 -82.00 120.00   52
 25  ω     50.00  75.00   0.50    0.50    --   95.20 -82.00  60.00   50
;
_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      0.1043824000
_diffrn_orient_matrix_UB_12      0.1020063000
_diffrn_orient_matrix_UB_13      0.0994794000
_diffrn_orient_matrix_UB_21      -0.0704321000
_diffrn_orient_matrix_UB_22      -0.1222037000
_diffrn_orient_matrix_UB_23      0.0510636000
_diffrn_orient_matrix_UB_31      0.1194347000
_diffrn_orient_matrix_UB_32      -0.0446566000
_diffrn_orient_matrix_UB_33      -0.0120316000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13425
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.179
_diffrn_reflns_theta_min         3.226
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1409P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4260
_reflns_number_total             5313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc00124e2.cif
_cod_data_source_block           zzc-1
_cod_depositor_comments          'Adding full bibliography for 7246321.cif.'
_cod_database_code               7246321
_shelx_shelxl_version_number     2014/7
_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 99.52
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C9(H9), C12(H12), C13(H13), C16(H16),
 C19(H19), C20(H20), C21(H21), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 3.453
_oxdiff_exptl_absorpt_empirical_full_min 0.342
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 0.34210(7) 0.27005(7) 0.82225(6) 0.0519(2) Uani 1 1 d . . . . .
S2 S 0.73143(8) 0.66953(7) 0.45552(5) 0.0487(2) Uani 1 1 d . . . . .
O1 O 0.9833(2) 0.5649(2) 1.14214(18) 0.0736(7) Uani 1 1 d . . . . .
O2 O 0.53949(19) 0.5550(2) 0.85434(15) 0.0487(5) Uani 1 1 d . . . . .
O3 O 0.6455(2) 0.4685(2) 0.71828(15) 0.0521(5) Uani 1 1 d . . . . .
H3 H 0.6696 0.4450 0.6705 0.078 Uiso 1 1 calc GR . . . .
O4 O 0.5744(2) 0.9463(2) 0.71070(15) 0.0549(5) Uani 1 1 d . . . . .
N1 N 0.4660(2) 0.1925(2) 0.96061(16) 0.0430(5) Uani 1 1 d . . . . .
N2 N 0.7316(2) 0.4943(2) 0.56352(17) 0.0433(5) Uani 1 1 d . . . . .
N3 N 0.8297(2) 0.9628(2) 0.58607(19) 0.0519(6) Uani 1 1 d . . . . .
N4 N 0.6813(2) 0.8674(2) 0.57404(16) 0.0395(5) Uani 1 1 d . . . . .
C1 C 0.3263(3) 0.0750(3) 0.9125(2) 0.0433(6) Uani 1 1 d . . . . .
C2 C 0.2695(3) -0.0597(3) 0.9340(2) 0.0519(7) Uani 1 1 d . . . . .
H2 H 0.3263 -0.0766 0.9841 0.062 Uiso 1 1 calc R . . . .
C3 C 0.1289(3) -0.1669(3) 0.8803(2) 0.0572(7) Uani 1 1 d . . . . .
H3A H 0.0898 -0.2565 0.8948 0.069 Uiso 1 1 calc R . . . .
C4 C 0.0444(3) -0.1427(3) 0.8044(3) 0.0643(8) Uani 1 1 d . . . . .
H4 H -0.0511 -0.2163 0.7695 0.077 Uiso 1 1 calc R . . . .
C5 C 0.0991(3) -0.0127(3) 0.7800(2) 0.0615(8) Uani 1 1 d . . . . .
H5 H 0.0426 0.0018 0.7284 0.074 Uiso 1 1 calc R . . . .
C6 C 0.2420(3) 0.0976(3) 0.8345(2) 0.0478(6) Uani 1 1 d . . . . .
C7 C 0.4883(3) 0.3014(3) 0.92213(19) 0.0412(5) Uani 1 1 d . . . . .
C8 C 0.6297(3) 0.4395(3) 0.95912(19) 0.0414(5) Uani 1 1 d . . . . .
C9 C 0.7428(3) 0.4470(3) 1.0338(2) 0.0474(6) Uani 1 1 d . . . . .
H9 H 0.7259 0.3674 1.0593 0.057 Uiso 1 1 calc R . . . .
C10 C 1.1277(4) 0.6880(5) 1.1810(3) 0.0984(15) Uani 1 1 d . . . . .
H10A H 1.1718 0.7165 1.1289 0.148 Uiso 1 1 calc GR . . . .
H10B H 1.1911 0.6657 1.2257 0.148 Uiso 1 1 calc GR . . . .
H10C H 1.1178 0.7649 1.2148 0.148 Uiso 1 1 calc GR . . . .
C11 C 0.8807(3) 0.5723(3) 1.0703(2) 0.0514(6) Uani 1 1 d . . . . .
C12 C 0.9052(3) 0.6919(3) 1.0350(2) 0.0548(7) Uani 1 1 d . . . . .
H12 H 0.9969 0.7760 1.0600 0.066 Uiso 1 1 calc R . . . .
C13 C 0.7928(3) 0.6867(3) 0.9619(2) 0.0524(7) Uani 1 1 d . . . . .
H13 H 0.8091 0.7675 0.9380 0.063 Uiso 1 1 calc R . . . .
C14 C 0.6566(3) 0.5616(3) 0.9245(2) 0.0433(6) Uani 1 1 d . . . . .
C15 C 0.5774(3) 0.6327(3) 0.7848(2) 0.0424(6) Uani 1 1 d . . . . .
C16 C 0.5555(3) 0.7506(3) 0.7860(2) 0.0458(6) Uani 1 1 d . . . . .
H16 H 0.5193 0.7789 0.8345 0.055 Uiso 1 1 calc R . . . .
C17 C 0.5158(4) 0.9908(3) 0.7815(2) 0.0594(7) Uani 1 1 d . . . . .
H17A H 0.5105 1.0750 0.7707 0.089 Uiso 1 1 calc GR . . . .
H17B H 0.5803 1.0123 0.8455 0.089 Uiso 1 1 calc GR . . . .
H17C H 0.4167 0.9154 0.7765 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.5877(3) 0.8261(3) 0.7148(2) 0.0432(6) Uani 1 1 d . . . . .
C19 C 0.5906(3) 0.8790(3) 0.4986(2) 0.0490(6) Uani 1 1 d . . . . .
H19 H 0.4860 0.8268 0.4781 0.059 Uiso 1 1 calc R . . . .
C20 C 0.6805(3) 0.9810(3) 0.4585(2) 0.0595(8) Uani 1 1 d . . . . .
H20 H 0.6510 1.0117 0.4047 0.071 Uiso 1 1 calc R . . . .
C21 C 0.8262(3) 1.0296(3) 0.5151(3) 0.0597(8) Uani 1 1 d . . . . .
H21 H 0.9117 1.1010 0.5042 0.072 Uiso 1 1 calc R . . . .
C22 C 0.6407(2) 0.7822(2) 0.64245(19) 0.0386(5) Uani 1 1 d . . . . .
C23 C 0.6285(2) 0.5845(2) 0.7119(2) 0.0413(6) Uani 1 1 d . . . . .
C24 C 0.6597(2) 0.6593(2) 0.63799(19) 0.0385(5) Uani 1 1 d . . . . .
C25 C 0.7074(2) 0.6043(2) 0.55978(19) 0.0386(5) Uani 1 1 d . . . . .
C26 C 0.7742(3) 0.4579(3) 0.4825(2) 0.0434(6) Uani 1 1 d . . . . .
C27 C 0.8121(3) 0.3490(3) 0.4666(2) 0.0518(7) Uani 1 1 d . . . . .
H27 H 0.8080 0.2922 0.5110 0.062 Uiso 1 1 calc R . . . .
C28 C 0.8554(3) 0.3282(3) 0.3845(2) 0.0565(7) Uani 1 1 d . . . . .
H28 H 0.8813 0.2563 0.3728 0.068 Uiso 1 1 calc R . . . .
C29 C 0.8615(3) 0.4129(3) 0.3179(2) 0.0598(7) Uani 1 1 d . . . . .
H29 H 0.8916 0.3963 0.2626 0.072 Uiso 1 1 calc R . . . .
C30 C 0.8244(3) 0.5202(3) 0.3317(2) 0.0558(7) Uani 1 1 d . . . . .
H30 H 0.8290 0.5766 0.2870 0.067 Uiso 1 1 calc R . . . .
C31 C 0.7793(3) 0.5413(3) 0.4155(2) 0.0449(6) 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
C6 S1 C7 89.34(12) . . ?
C31 S2 C25 89.47(12) . . ?
C11 O1 C10 117.9(3) . . ?
C15 O2 C14 117.39(18) . . ?
C23 O3 H3 109.5 . . ?
C18 O4 C17 117.1(2) . . ?
C7 N1 C1 110.9(2) . . ?
C25 N2 C26 111.3(2) . . ?
C21 N3 N4 103.9(2) . . ?
N3 N4 C22 119.66(19) . . ?
C19 N4 N3 111.4(2) . . ?
C19 N4 C22 128.7(2) . . ?
N1 C1 C2 125.3(2) . . ?
N1 C1 C6 114.8(2) . . ?
C2 C1 C6 119.8(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3A 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.5(3) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 S1 109.68(19) . . ?
C5 C6 S1 129.9(2) . . ?
C5 C6 C1 120.4(3) . . ?
N1 C7 S1 115.29(18) . . ?
N1 C7 C8 121.7(2) . . ?
C8 C7 S1 123.02(19) . . ?
C9 C8 C7 117.5(2) . . ?
C14 C8 C7 124.2(2) . . ?
C14 C8 C9 118.3(2) . . ?
C8 C9 H9 119.6 . . ?
C11 C9 C8 120.7(2) . . ?
C11 C9 H9 119.6 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C9 115.0(3) . . ?
O1 C11 C12 124.9(2) . . ?
C12 C11 C9 120.1(3) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C8 C14 O2 117.6(2) . . ?
C13 C14 O2 121.4(2) . . ?
C13 C14 C8 120.9(2) . . ?
O2 C15 C23 118.8(2) . . ?
C16 C15 O2 119.1(2) . . ?
C16 C15 C23 122.0(2) . . ?
C15 C16 H16 120.1 . . ?
C18 C16 C15 119.7(2) . . ?
C18 C16 H16 120.1 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 C16 124.5(2) . . ?
O4 C18 C22 115.9(2) . . ?
C16 C18 C22 119.6(2) . . ?
N4 C19 H19 126.4 . . ?
N4 C19 C20 107.3(2) . . ?
C20 C19 H19 126.4 . . ?
C19 C20 H20 127.5 . . ?
C19 C20 C21 105.1(2) . . ?
C21 C20 H20 127.5 . . ?
N3 C21 C20 112.4(2) . . ?
N3 C21 H21 123.8 . . ?
C20 C21 H21 123.8 . . ?
C18 C22 N4 118.0(2) . . ?
C18 C22 C24 121.7(2) . . ?
C24 C22 N4 120.2(2) . . ?
O3 C23 C15 116.7(2) . . ?
O3 C23 C24 124.4(2) . . ?
C15 C23 C24 119.0(2) . . ?
C22 C24 C25 123.6(2) . . ?
C23 C24 C22 118.0(2) . . ?
C23 C24 C25 118.4(2) . . ?
N2 C25 S2 114.49(19) . . ?
N2 C25 C24 120.2(2) . . ?
C24 C25 S2 125.29(17) . . ?
N2 C26 C27 125.1(2) . . ?
C31 C26 N2 114.5(2) . . ?
C31 C26 C27 120.5(3) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.4(3) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 121.3 . . ?
C29 C30 C31 117.4(3) . . ?
C31 C30 H30 121.3 . . ?
C26 C31 S2 110.2(2) . . ?
C26 C31 C30 121.1(2) . . ?
C30 C31 S2 128.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.721(3) . ?
S1 C7 1.751(3) . ?
S2 C25 1.744(3) . ?
S2 C31 1.729(3) . ?
O1 C10 1.420(4) . ?
O1 C11 1.372(3) . ?
O2 C14 1.391(3) . ?
O2 C15 1.382(3) . ?
O3 H3 0.8200 . ?
O3 C23 1.346(3) . ?
O4 C17 1.413(3) . ?
O4 C18 1.366(3) . ?
N1 C1 1.387(3) . ?
N1 C7 1.302(3) . ?
N2 C25 1.319(3) . ?
N2 C26 1.390(3) . ?
N3 N4 1.369(3) . ?
N3 C21 1.323(4) . ?
N4 C19 1.352(3) . ?
N4 C22 1.420(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.403(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(4) . ?
C7 C8 1.477(3) . ?
C8 C9 1.396(3) . ?
C8 C14 1.390(3) . ?
C9 H9 0.9300 . ?
C9 C11 1.391(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C15 C16 1.382(3) . ?
C15 C23 1.398(4) . ?
C16 H16 0.9300 . ?
C16 C18 1.381(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C22 1.386(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C24 1.415(3) . ?
C23 C24 1.409(3) . ?
C24 C25 1.467(3) . ?
C26 C27 1.397(3) . ?
C26 C31 1.387(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.397(4) . ?
