#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:28:22 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249695.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_7249695
loop_
_publ_author_name
'Mutra, Mohana Reddy'
'Chandana, T. L.'
'Wang, Jeh-Jeng'
_publ_section_title
;
 Atom-economical and workup-free multiparticipation of p-TsOH in
 yne-ynamide skeletal reshuffle: access to regiospecific, chemospecific,
 and stereospecific (E)-alkenyl sulfonate/ketone-tethered indoles
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              1062
_journal_page_last               1072
_journal_paper_doi               10.1039/D4GC05876C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C36 H29 N O5 S2'
_chemical_formula_sum            'C36 H29 N O5 S2'
_chemical_formula_weight         619.72
_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             2024-04-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                87.3880(10)
_cell_angle_beta                 78.3450(10)
_cell_angle_gamma                75.5430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0336(2)
_cell_length_b                   11.9429(2)
_cell_length_c                   13.2152(2)
_cell_measurement_reflns_used    41023
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.0340
_cell_measurement_theta_min      1.7470
_cell_volume                     1501.80(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00 100.00   0.50    5.04    --   10.60  65.00-101.00  228
  2  ω    -79.00  35.00   0.50    5.04    --   10.60 -65.00 123.00  228
  3  ω    -35.00  78.00   0.50    5.04    --  -10.90  65.00-101.00  226
  4  ω   -100.00  13.00   0.50    5.04    --  -10.90 -65.00 123.00  226
  5  ω    -79.00  41.00   0.50    5.04    --   10.60 -57.00-180.00  240
  6  ω    -15.00 100.00   0.50    5.04    --   10.60  77.00 150.00  230
  7  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00  90.00  234
  8  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00-150.00  234
  9  ω    -79.00  36.00   0.50    5.04    --   10.60 -77.00-180.00  230
 10  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00  60.00  234
 11  ω    -15.00 100.00   0.50    5.04    --   10.60  77.00   0.00  230
 12  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00   0.00  234
 13  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00 -90.00  234
 14  ω    -48.00  79.00   0.50    5.04    --  -10.90  37.00-150.00  254
 15  ω    -36.00  79.00   0.50    5.04    --  -10.90  77.00 -60.00  230
 16  ω   -100.00  17.00   0.50    5.04    --  -10.90 -82.00  60.00  234
 17  ω   -100.00  17.00   0.50    5.04    --  -10.90 -82.00-150.00  234
 18  ω    -36.00  79.00   0.50    5.04    --  -10.90  77.00  30.00  230
 19  ω    -79.00 -51.00   0.50    5.04    --   10.60 -82.00 120.00   56
 20  ω    -79.00  38.00   0.50    5.04    --   10.60 -82.00  60.00  234
 21  ω    -79.00  38.00   0.50    5.04    --   10.60 -82.00  90.00  234
 22  ω    -38.00  79.00   0.50    5.04    --  -10.90  82.00 -90.00  234
 23  ω    -38.00  79.00   0.50    5.04    --  -10.90  82.00 -30.00  234
;
_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      -0.0139261000
_diffrn_orient_matrix_UB_12      -0.0388178000
_diffrn_orient_matrix_UB_13      0.0407089000
_diffrn_orient_matrix_UB_21      0.0701810000
_diffrn_orient_matrix_UB_22      -0.0100534000
_diffrn_orient_matrix_UB_23      0.0071943000
_diffrn_orient_matrix_UB_31      -0.0206305000
_diffrn_orient_matrix_UB_32      0.0464105000
_diffrn_orient_matrix_UB_33      0.0359790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            66920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.346
_diffrn_reflns_theta_min         1.573
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0369
_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)+(0.0464P)²+0.5647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5508
_reflns_number_total             6361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4gc05876c2.cif
_cod_data_source_block           k11301-jjw-a_auto
_cod_depositor_comments
'Adding full bibliography for 7249694--7249695.cif.'
_cod_database_code               7249695
_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.
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.896
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C10(H10), C7(H7), C4(H4), C31(H31), C5(H5), C14(H14), C16(H16), C6(H6),
 C18(H18), C13(H13), C24(H24), C28(H28), C27(H27), C11(H11), C12(H12), C25(H25),
  C32(H32), C35(H35), C22(H22), C34(H34), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C36(H36A,H36B,H36C)
;
_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 2.233
_oxdiff_exptl_absorpt_empirical_full_min 0.654
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
S2 S 0.45285(4) 0.27491(3) 1.01961(3) 0.02676(11) Uani 1 1 d . . . . .
S1 S 0.23574(4) 0.08397(3) 0.61448(3) 0.02254(10) Uani 1 1 d . . . . .
O1 O 0.36462(11) -0.00046(9) 0.58634(8) 0.0277(2) Uani 1 1 d . . . . .
O3 O 0.49193(11) 0.27243(9) 0.89674(8) 0.0263(2) Uani 1 1 d . . . . .
O2 O 0.10521(11) 0.05189(10) 0.62734(9) 0.0309(3) Uani 1 1 d . . . . .
O4 O 0.41526(12) 0.39146(10) 1.05610(9) 0.0326(3) Uani 1 1 d . . . . .
O5 O 0.57099(12) 0.19509(10) 1.04763(9) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.23669(12) 0.13994(10) 0.73018(9) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.35532(15) 0.18049(12) 0.74392(11) 0.0210(3) Uani 1 1 d . . . . .
C9 C 0.50139(15) 0.11368(13) 0.71258(11) 0.0225(3) Uani 1 1 d . . . . .
C8 C 0.11406(15) 0.22171(12) 0.78051(11) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.30853(15) 0.28142(12) 0.79855(11) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.39707(15) 0.34423(13) 0.83828(11) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.15661(15) 0.30933(12) 0.82300(11) 0.0225(3) Uani 1 1 d . . . . .
C10 C 0.54184(16) -0.00404(13) 0.73532(12) 0.0263(3) Uani 1 1 d . . . . .
H10 H 0.473067 -0.043647 0.766880 0.032 Uiso 1 1 calc R U . . .
C7 C -0.02638(16) 0.21832(14) 0.79625(12) 0.0274(3) Uani 1 1 d . . . . .
H7 H -0.054380 0.159363 0.766153 0.033 Uiso 1 1 calc R U . . .
C17 C 0.34381(16) 0.53939(13) 0.75314(12) 0.0272(3) Uani 1 1 d . . . . .
C30 C 0.23273(15) 0.20241(13) 0.53074(11) 0.0236(3) Uani 1 1 d . . . . .
C4 C 0.05593(16) 0.39615(13) 0.88351(12) 0.0279(3) Uani 1 1 d . . . . .
H4 H 0.082685 0.456754 0.912172 0.034 Uiso 1 1 calc R U . . .
C31 C 0.35788(16) 0.23241(14) 0.48851(12) 0.0287(3) Uani 1 1 d . . . . .
H31 H 0.444463 0.188229 0.503400 0.034 Uiso 1 1 calc R U . . .
C23 C 0.30496(16) 0.21842(13) 1.04826(12) 0.0266(3) Uani 1 1 d . . . . .
C5 C -0.08315(17) 0.39178(14) 0.90063(12) 0.0302(3) Uani 1 1 d . . . . .
H5 H -0.152359 0.449389 0.942497 0.036 Uiso 1 1 calc R U . . .
C14 C 0.60476(16) 0.17005(15) 0.66617(12) 0.0286(3) Uani 1 1 d . . . . .
H14 H 0.578887 0.249892 0.650008 0.034 Uiso 1 1 calc R U . . .
C16 C 0.40567(16) 0.45315(14) 0.82444(12) 0.0275(3) Uani 1 1 d . . . . .
H16 H 0.458976 0.478890 0.866236 0.033 Uiso 1 1 calc R U . . .
C6 C -0.12354(16) 0.30425(14) 0.85749(13) 0.0309(4) Uani 1 1 d . . . . .
H6 H -0.219966 0.303534 0.870389 0.037 Uiso 1 1 calc R U . . .
C26 C 0.07495(18) 0.12405(15) 1.09888(13) 0.0322(4) Uani 1 1 d . . . . .
C18 C 0.33829(18) 0.65496(14) 0.76966(13) 0.0332(4) Uani 1 1 d . . . . .
H18 H 0.364597 0.676053 0.829863 0.040 Uiso 1 1 calc R U . . .
C13 C 0.74423(17) 0.11021(16) 0.64371(13) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.813682 0.149309 0.612513 0.042 Uiso 1 1 calc R U . . .
C24 C 0.18095(17) 0.28329(14) 1.10548(13) 0.0314(4) Uani 1 1 d . . . . .
H24 H 0.174740 0.359345 1.127533 0.038 Uiso 1 1 calc R U . . .
C28 C 0.31695(17) 0.10679(14) 1.01583(13) 0.0306(3) Uani 1 1 d . . . . .
H28 H 0.402579 0.063348 0.976150 0.037 Uiso 1 1 calc R U . . .
C27 C 0.20164(18) 0.06013(14) 1.04250(13) 0.0335(4) Uani 1 1 d . . . . .
H27 H 0.208990 -0.016757 1.022031 0.040 Uiso 1 1 calc R U . . .
C11 C 0.68200(17) -0.06291(15) 0.71189(13) 0.0329(4) Uani 1 1 d . . . . .
H11 H 0.708794 -0.142928 0.727209 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2292(2) 0.39133(15) 0.39933(13) 0.0358(4) Uani 1 1 d . . . . .
C12 C 0.78348(17) -0.00611(16) 0.66630(13) 0.0359(4) Uani 1 1 d . . . . .
H12 H 0.879502 -0.046875 0.650661 0.043 Uiso 1 1 calc R U . . .
C25 C 0.06585(18) 0.23575(15) 1.13019(13) 0.0339(4) Uani 1 1 d . . . . .
H25 H -0.020081 0.279910 1.168890 0.041 Uiso 1 1 calc R U . . .
C32 C 0.35396(18) 0.32739(15) 0.42471(13) 0.0346(4) Uani 1 1 d . . . . .
H32 H 0.438644 0.349621 0.397434 0.042 Uiso 1 1 calc R U . . .
C35 C 0.10687(17) 0.26571(16) 0.50755(14) 0.0364(4) Uani 1 1 d . . . . .
H35 H 0.021536 0.245467 0.536879 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3036(2) 0.51181(16) 0.66414(14) 0.0376(4) Uani 1 1 d . . . . .
H22 H 0.305833 0.433798 0.650841 0.045 Uiso 1 1 calc R U . . .
C34 C 0.1068(2) 0.35864(17) 0.44127(15) 0.0429(4) Uani 1 1 d . . . . .
H34 H 0.020802 0.400997 0.424134 0.051 Uiso 1 1 calc R U . . .
C19 C 0.29518(19) 0.73961(15) 0.69997(15) 0.0397(4) Uani 1 1 d . . . . .
H19 H 0.292744 0.817843 0.712561 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2558(2) 0.71115(17) 0.61255(15) 0.0419(4) Uani 1 1 d . . . . .
H20 H 0.225778 0.769277 0.564860 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2606(2) 0.59731(17) 0.59511(15) 0.0444(5) Uani 1 1 d . . . . .
H21 H 0.233889 0.577128 0.534733 0.053 Uiso 1 1 calc R U . . .
C29 C -0.0504(2) 0.07278(17) 1.12726(15) 0.0415(4) Uani 1 1 d . . . . .
H29A H -0.028626 -0.003178 1.094172 0.062 Uiso 1 1 calc R U . . .
H29B H -0.130838 0.123966 1.103636 0.062 Uiso 1 1 calc R U . . .
H29C H -0.073314 0.064202 1.202433 0.062 Uiso 1 1 calc R U . . .
C36 C 0.2286(3) 0.49223(17) 0.32639(15) 0.0527(5) Uani 1 1 d . . . . .
H36A H 0.273943 0.546290 0.351445 0.079 Uiso 1 1 calc R U . . .
H36B H 0.131530 0.531794 0.322914 0.079 Uiso 1 1 calc R U . . .
H36C H 0.279929 0.464170 0.257416 0.079 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O3 S2 C23 103.86(7) . . ?
O4 S2 O3 109.94(6) . . ?
O4 S2 C23 109.04(7) . . ?
O5 S2 O3 102.73(7) . . ?
O5 S2 O4 119.56(7) . . ?
O5 S2 C23 110.46(7) . . ?
O1 S1 O2 120.25(7) . . ?
O1 S1 N1 106.86(6) . . ?
O1 S1 C30 109.95(7) . . ?
O2 S1 N1 105.61(6) . . ?
O2 S1 C30 109.27(7) . . ?
N1 S1 C30 103.49(6) . . ?
C15 O3 S2 119.75(9) . . ?
C1 N1 S1 119.95(9) . . ?
C8 N1 S1 118.68(10) . . ?
C8 N1 C1 106.76(11) . . ?
N1 C1 C9 123.36(12) . . ?
C2 C1 N1 109.08(12) . . ?
C2 C1 C9 127.23(13) . . ?
C10 C9 C1 121.30(13) . . ?
C10 C9 C14 118.84(14) . . ?
C14 C9 C1 119.68(14) . . ?
C3 C8 N1 108.25(12) . . ?
C7 C8 N1 129.64(14) . . ?
C7 C8 C3 121.92(14) . . ?
C1 C2 C15 125.86(13) . . ?
C1 C2 C3 108.59(13) . . ?
C3 C2 C15 125.11(13) . . ?
O3 C15 C2 113.33(12) . . ?
C16 C15 O3 116.54(13) . . ?
C16 C15 C2 130.06(14) . . ?
C8 C3 C2 107.32(13) . . ?
C4 C3 C8 119.54(14) . . ?
C4 C3 C2 132.91(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.09(15) . . ?
C11 C10 H10 120.0 . . ?
C8 C7 H7 121.3 . . ?
C6 C7 C8 117.38(15) . . ?
C6 C7 H7 121.3 . . ?
C18 C17 C16 117.83(14) . . ?
C18 C17 C22 117.76(15) . . ?
C22 C17 C16 124.08(15) . . ?
C31 C30 S1 119.31(12) . . ?
C35 C30 S1 120.18(12) . . ?
C35 C30 C31 120.51(14) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.58(15) . . ?
C5 C4 H4 120.7 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.86(15) . . ?
C32 C31 H31 120.6 . . ?
C24 C23 S2 119.82(12) . . ?
C24 C23 C28 121.54(15) . . ?
C28 C23 S2 118.59(12) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.06(15) . . ?
C6 C5 H5 119.5 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.37(15) . . ?
C13 C14 H14 119.8 . . ?
C15 C16 C17 128.74(14) . . ?
C15 C16 H16 115.6 . . ?
C17 C16 H16 115.6 . . ?
C7 C6 C5 121.50(15) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.3 . . ?
C27 C26 C29 120.73(16) . . ?
C25 C26 C27 119.11(15) . . ?
C25 C26 C29 120.16(16) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.20(16) . . ?
C19 C18 H18 119.4 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.51(15) . . ?
C12 C13 H13 119.7 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.05(15) . . ?
C25 C24 H24 120.5 . . ?
C23 C28 H28 120.7 . . ?
C27 C28 C23 118.61(16) . . ?
C27 C28 H28 120.7 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.04(15) . . ?
C28 C27 H27 119.5 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.56(16) . . ?
C12 C11 H11 119.7 . . ?
C32 C33 C36 120.58(17) . . ?
C34 C33 C32 118.24(15) . . ?
C34 C33 C36 121.17(17) . . ?
C13 C12 C11 119.63(15) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.63(16) . . ?
C24 C25 H25 119.7 . . ?
C31 C32 C33 121.64(16) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C30 C35 H35 120.4 . . ?
C34 C35 C30 119.26(16) . . ?
C34 C35 H35 120.4 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.47(17) . . ?
C21 C22 H22 119.8 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.45(16) . . ?
C35 C34 H34 119.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.40(17) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.12(16) . . ?
C21 C20 H20 120.4 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.04(17) . . ?
C20 C21 H21 119.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 . . ?
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
S2 O3 1.5914(11) . ?
S2 O4 1.4275(12) . ?
S2 O5 1.4254(12) . ?
S2 C23 1.7464(16) . ?
S1 O1 1.4199(11) . ?
S1 O2 1.4303(11) . ?
S1 N1 1.6991(12) . ?
S1 C30 1.7539(15) . ?
O3 C15 1.4378(17) . ?
N1 C1 1.4378(17) . ?
N1 C8 1.4278(18) . ?
C1 C9 1.469(2) . ?
C1 C2 1.362(2) . ?
C9 C10 1.399(2) . ?
C9 C14 1.400(2) . ?
C8 C3 1.402(2) . ?
C8 C7 1.393(2) . ?
C2 C15 1.478(2) . ?
C2 C3 1.448(2) . ?
C15 C16 1.327(2) . ?
C3 C4 1.400(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(2) . ?
C17 C16 1.471(2) . ?
C17 C18 1.393(2) . ?
C17 C22 1.396(2) . ?
C30 C31 1.393(2) . ?
C30 C35 1.385(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(2) . ?
C23 C24 1.383(2) . ?
C23 C28 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(2) . ?
C16 H16 0.9500 . ?
C6 H6 0.9500 . ?
C26 C27 1.392(2) . ?
C26 C25 1.391(2) . ?
C26 C29 1.507(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.383(2) . ?
C27 H27 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C33 C32 1.390(2) . ?
C33 C34 1.383(3) . ?
C33 C36 1.508(2) . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(2) . ?
C34 H34 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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
S2 O3 C15 C2 -99.31(13) . . . . ?
S2 O3 C15 C16 83.41(15) . . . . ?
S2 C23 C24 C25 -178.05(12) . . . . ?
S2 C23 C28 C27 177.13(12) . . . . ?
S1 N1 C1 C9 -47.87(17) . . . . ?
S1 N1 C1 C2 138.29(11) . . . . ?
S1 N1 C8 C3 -139.12(10) . . . . ?
S1 N1 C8 C7 45.85(19) . . . . ?
S1 C30 C31 C32 -178.46(13) . . . . ?
S1 C30 C35 C34 -179.91(14) . . . . ?
O1 S1 N1 C1 50.49(12) . . . . ?
O1 S1 N1 C8 -175.52(10) . . . . ?
O1 S1 C30 C31 -31.69(14) . . . . ?
O1 S1 C30 C35 148.72(13) . . . . ?
O3 S2 C23 C24 -121.98(13) . . . . ?
O3 S2 C23 C28 60.40(13) . . . . ?
O3 C15 C16 C17 167.07(14) . . . . ?
O2 S1 N1 C1 179.63(10) . . . . ?
O2 S1 N1 C8 -46.38(12) . . . . ?
O2 S1 C30 C31 -165.69(12) . . . . ?
O2 S1 C30 C35 14.73(16) . . . . ?
O4 S2 O3 C15 -51.11(12) . . . . ?
O4 S2 C23 C24 -4.81(15) . . . . ?
O4 S2 C23 C28 177.58(12) . . . . ?
O5 S2 O3 C15 -179.42(10) . . . . ?
O5 S2 C23 C24 128.49(13) . . . . ?
O5 S2 C23 C28 -49.12(14) . . . . ?
N1 S1 C30 C31 82.16(13) . . . . ?
N1 S1 C30 C35 -97.42(14) . . . . ?
N1 C1 C9 C10 -45.6(2) . . . . ?
N1 C1 C9 C14 139.42(14) . . . . ?
N1 C1 C2 C15 173.11(13) . . . . ?
N1 C1 C2 C3 0.49(16) . . . . ?
N1 C8 C3 C2 0.02(15) . . . . ?
N1 C8 C3 C4 -175.23(13) . . . . ?
N1 C8 C7 C6 173.33(14) . . . . ?
C1 N1 C8 C3 0.26(15) . . . . ?
C1 N1 C8 C7 -174.76(15) . . . . ?
C1 C9 C10 C11 -175.08(14) . . . . ?
C1 C9 C14 C13 174.86(14) . . . . ?
C1 C2 C15 O3 -51.35(19) . . . . ?
C1 C2 C15 C16 125.47(19) . . . . ?
C1 C2 C3 C8 -0.32(16) . . . . ?
C1 C2 C3 C4 174.04(16) . . . . ?
C9 C1 C2 C15 -0.4(2) . . . . ?
C9 C1 C2 C3 -173.04(13) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C9 C14 C13 C12 0.3(2) . . . . ?
C8 N1 C1 C9 173.36(13) . . . . ?
C8 N1 C1 C2 -0.47(15) . . . . ?
C8 C3 C4 C5 0.8(2) . . . . ?
C8 C7 C6 C5 0.9(2) . . . . ?
C2 C1 C9 C10 127.08(16) . . . . ?
C2 C1 C9 C14 -47.9(2) . . . . ?
C2 C15 C16 C17 -9.7(3) . . . . ?
C2 C3 C4 C5 -172.98(15) . . . . ?
C15 C2 C3 C8 -173.01(13) . . . . ?
C15 C2 C3 C4 1.3(3) . . . . ?
C3 C8 C7 C6 -1.1(2) . . . . ?
C3 C2 C15 O3 120.09(15) . . . . ?
C3 C2 C15 C16 -63.1(2) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C10 C9 C14 C13 -0.2(2) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C7 C8 C3 C2 175.51(13) . . . . ?
C7 C8 C3 C4 0.3(2) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C17 C22 C21 C20 -0.2(3) . . . . ?
C30 S1 N1 C1 -65.57(12) . . . . ?
C30 S1 N1 C8 68.42(11) . . . . ?
C30 C31 C32 C33 -1.9(3) . . . . ?
C30 C35 C34 C33 -1.4(3) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C31 C30 C35 C34 0.5(3) . . . . ?
C23 S2 O3 C15 65.44(11) . . . . ?
C23 C24 C25 C26 0.6(2) . . . . ?
C23 C28 C27 C26 1.3(2) . . . . ?
C14 C9 C10 C11 -0.1(2) . . . . ?
C14 C13 C12 C11 -0.1(2) . . . . ?
C16 C17 C18 C19 173.23(16) . . . . ?
C16 C17 C22 C21 -172.86(17) . . . . ?
C18 C17 C16 C15 164.69(16) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C24 C23 C28 C27 -0.4(2) . . . . ?
C28 C23 C24 C25 -0.5(2) . . . . ?
C27 C26 C25 C24 0.2(2) . . . . ?
C25 C26 C27 C28 -1.2(2) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C35 C30 C31 C32 1.1(2) . . . . ?
C22 C17 C16 C15 -22.2(3) . . . . ?
C22 C17 C18 C19 -0.3(3) . . . . ?
C34 C33 C32 C31 1.1(3) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C29 C26 C27 C28 179.74(16) . . . . ?
C29 C26 C25 C24 179.29(16) . . . . ?
C36 C33 C32 C31 -177.81(17) . . . . ?
C36 C33 C34 C35 179.50(18) . . . . ?
