#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:11:48 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159854.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_7159854
loop_
_publ_author_name
'Wang, Liang'
'Song, Xiaopei'
'Guo, Fengxia'
'Xu, Lubin'
'Hu, Fangzhi'
'Guo, Feng-Wei'
'Li, Shuai-Shuai'
_publ_section_title
;
 Diversity-oriented synthesis of indole-fused scaffolds and
 bis(indolyl)methane from tosyl-protected tryptamine.
;
_journal_issue                   14
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2824
_journal_page_last               2834
_journal_paper_doi               10.1039/d4ob00099d
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C72 H70 N6 O6 S2'
_chemical_formula_weight         1179.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-19 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.352(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2157(4)
_cell_length_b                   9.9039(2)
_cell_length_c                   18.6383(4)
_cell_measurement_reflns_used    8805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0420
_cell_measurement_theta_min      3.8170
_cell_volume                     3135.64(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20552
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.234
_diffrn_reflns_theta_max         67.234
_diffrn_reflns_theta_min         2.601
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0455
_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)+(0.0730P)²+0.7253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4681
_reflns_number_total             5615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00099d2.cif
_cod_data_source_block           exp_13458
_cod_depositor_comments
'Adding full bibliography for 7159853--7159854.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159854
_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_min   0.856
_shelx_estimated_absorpt_t_max   0.866
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44813(3) 0.72614(4) 0.59900(3) 0.04762(15) Uani 1 1 d . . . . .
N1 N 0.21278(9) 0.66163(16) 0.71804(9) 0.0522(4) Uani 1 1 d . . . . .
H1 H 0.175573 0.709298 0.694085 0.063 Uiso 1 1 calc R U . . .
N2 N 0.40951(9) 0.75278(16) 0.67219(8) 0.0485(4) Uani 1 1 d . . . . .
N3 N 0.04884(16) 0.6608(3) 0.59061(17) 0.1075(9) Uani 1 1 d . . . . .
O1 O 0.39905(9) 0.79481(13) 0.54141(7) 0.0589(4) Uani 1 1 d . . . . .
O2 O 0.52959(8) 0.75919(15) 0.61622(9) 0.0637(4) Uani 1 1 d . . . . .
O3 O 0.18307(7) 0.87095(13) 0.59098(7) 0.0517(3) Uani 1 1 d . . . . .
C1 C 0.42902(17) 0.2742(2) 0.55957(11) 0.0677(6) Uani 1 1 d . . . . .
C2 C 0.50127(15) 0.3346(2) 0.58024(10) 0.0618(6) Uani 1 1 d . . . . .
H2 H 0.546453 0.281579 0.586375 0.074 Uiso 1 1 calc R U . . .
C3 C 0.50820(12) 0.4725(2) 0.59212(9) 0.0525(5) Uani 1 1 d . . . . .
H3 H 0.557364 0.511314 0.607066 0.063 Uiso 1 1 calc R U . . .
C4 C 0.44155(11) 0.55138(19) 0.58154(10) 0.0484(4) Uani 1 1 d . . . . .
C5 C 0.36855(14) 0.4939(2) 0.55849(13) 0.0678(6) Uani 1 1 d . . . . .
H5 H 0.323642 0.547457 0.549801 0.081 Uiso 1 1 calc R U . . .
C6 C 0.36323(17) 0.3552(2) 0.54851(15) 0.0789(7) Uani 1 1 d . . . . .
H6 H 0.314079 0.316095 0.534000 0.095 Uiso 1 1 calc R U . . .
C7 C 0.4221(2) 0.1234(2) 0.54800(16) 0.0969(10) Uani 1 1 d . . . . .
H7A H 0.399761 0.083309 0.586884 0.145 Uiso 1 1 calc R U . . .
H7B H 0.473363 0.085910 0.547208 0.145 Uiso 1 1 calc R U . . .
H7C H 0.388750 0.105262 0.502540 0.145 Uiso 1 1 calc R U . . .
C8 C 0.45277(11) 0.7006(2) 0.74169(11) 0.0578(5) Uani 1 1 d . . . . .
H8A H 0.450833 0.767627 0.779328 0.069 Uiso 1 1 calc R U . . .
H8B H 0.507553 0.687921 0.736867 0.069 Uiso 1 1 calc R U . . .
C9 C 0.42046(12) 0.5686(2) 0.76529(11) 0.0613(5) Uani 1 1 d . . . . .
H9A H 0.433517 0.495542 0.734670 0.074 Uiso 1 1 calc R U . . .
H9B H 0.443463 0.548664 0.815186 0.074 Uiso 1 1 calc R U . . .
C10 C 0.33339(11) 0.58111(19) 0.75894(10) 0.0513(4) Uani 1 1 d . . . . .
C11 C 0.27853(12) 0.51087(19) 0.79553(10) 0.0524(5) Uani 1 1 d . . . . .
C12 C 0.28571(14) 0.4118(2) 0.84981(11) 0.0618(5) Uani 1 1 d . . . . .
H12 H 0.334809 0.376875 0.869146 0.074 Uiso 1 1 calc R U . . .
C13 C 0.21939(16) 0.3672(2) 0.87387(13) 0.0716(6) Uani 1 1 d . . . . .
H13 H 0.223683 0.301333 0.909847 0.086 Uiso 1 1 calc R U . . .
C14 C 0.14511(16) 0.4189(3) 0.84539(13) 0.0737(6) Uani 1 1 d . . . . .
H14 H 0.100951 0.385921 0.862498 0.088 Uiso 1 1 calc R U . . .
C15 C 0.13596(13) 0.5176(2) 0.79250(13) 0.0655(5) Uani 1 1 d . . . . .
H15 H 0.086632 0.552455 0.773850 0.079 Uiso 1 1 calc R U . . .
C16 C 0.20375(12) 0.5630(2) 0.76820(11) 0.0538(5) Uani 1 1 d . . . . .
C17 C 0.29124(11) 0.67091(19) 0.71279(10) 0.0472(4) Uani 1 1 d . . . . .
C18 C 0.32299(10) 0.76874(18) 0.66339(9) 0.0453(4) Uani 1 1 d . . . . .
H18 H 0.301071 0.744286 0.613234 0.054 Uiso 1 1 calc R U . . .
C19 C 0.29847(10) 0.91378(18) 0.67576(9) 0.0455(4) Uani 1 1 d . . . . .
C20 C 0.34489(11) 0.9984(2) 0.72419(11) 0.0559(5) Uani 1 1 d . . . . .
H20 H 0.394085 0.969559 0.747231 0.067 Uiso 1 1 calc R U . . .
C21 C 0.31802(12) 1.1253(2) 0.73815(13) 0.0656(6) Uani 1 1 d . . . . .
H21 H 0.349642 1.183099 0.769653 0.079 Uiso 1 1 calc R U . . .
C22 C 0.24437(13) 1.1664(2) 0.70543(12) 0.0631(5) Uani 1 1 d . . . . .
H22 H 0.226671 1.251207 0.716806 0.076 Uiso 1 1 calc R U . . .
C23 C 0.19504(11) 1.0861(2) 0.65586(11) 0.0543(5) Uani 1 1 d . . . . .
C24 C 0.22552(10) 0.96031(18) 0.64082(10) 0.0469(4) Uani 1 1 d . . . . .
C25 C 0.20338(15) 0.8797(2) 0.51970(11) 0.0648(6) Uani 1 1 d . . . . .
H25A H 0.258536 0.903816 0.523751 0.078 Uiso 1 1 calc R U . . .
H25B H 0.172672 0.951048 0.492957 0.078 Uiso 1 1 calc R U . . .
C26 C 0.18911(13) 0.7504(2) 0.47801(11) 0.0574(5) Uani 1 1 d . . . . .
C27 C 0.23147(18) 0.7311(3) 0.42180(13) 0.0798(7) Uani 1 1 d . . . . .
H27 H 0.268347 0.795560 0.413614 0.096 Uiso 1 1 calc R U . . .
C28 C 0.2204(3) 0.6194(3) 0.37787(17) 0.1132(12) Uani 1 1 d . . . . .
H28 H 0.249560 0.608811 0.340377 0.136 Uiso 1 1 calc R U . . .
C29 C 0.1666(3) 0.5237(3) 0.38923(19) 0.1253(14) Uani 1 1 d . . . . .
H29 H 0.158744 0.448486 0.359030 0.150 Uiso 1 1 calc R U . . .
C30 C 0.1240(2) 0.5378(3) 0.44485(17) 0.1013(10) Uani 1 1 d . . . . .
H30 H 0.087884 0.471824 0.452679 0.122 Uiso 1 1 calc R U . . .
C31 C 0.13495(14) 0.6517(2) 0.48993(12) 0.0674(6) Uani 1 1 d . . . . .
C32 C 0.08820(16) 0.6610(3) 0.54665(16) 0.0795(7) Uani 1 1 d . . . . .
C33 C 0.0519(5) 1.0414(9) 0.5898(6) 0.117(3) Uani 0.559(8) 1 d . U P A 1
H33A H 0.001077 1.083874 0.582192 0.175 Uiso 0.559(8) 1 calc R U P A 1
H33B H 0.051076 0.964762 0.621193 0.175 Uiso 0.559(8) 1 calc R U P A 1
H33C H 0.064610 1.012431 0.543973 0.175 Uiso 0.559(8) 1 calc R U P A 1
C34 C 0.0746(4) 1.2006(11) 0.6882(5) 0.116(2) Uani 0.559(8) 1 d . U P A 1
H34A H 0.104480 1.277624 0.708153 0.174 Uiso 0.559(8) 1 calc R U P A 1
H34B H 0.074595 1.133542 0.725372 0.174 Uiso 0.559(8) 1 calc R U P A 1
H34C H 0.021486 1.227717 0.670204 0.174 Uiso 0.559(8) 1 calc R U P A 1
C35 C 0.1229(4) 1.2515(10) 0.5727(6) 0.133(3) Uani 0.559(8) 1 d . U P A 1
H35A H 0.151311 1.218313 0.536090 0.199 Uiso 0.559(8) 1 calc R U P A 1
H35B H 0.151684 1.324195 0.598667 0.199 Uiso 0.559(8) 1 calc R U P A 1
H35C H 0.072114 1.283429 0.550034 0.199 Uiso 0.559(8) 1 calc R U P A 1
C33' C 0.0539(6) 1.0338(12) 0.6348(7) 0.115(3) Uani 0.441(8) 1 d . U P A 2
H33D H 0.059350 1.011133 0.685485 0.172 Uiso 0.441(8) 1 calc R U P A 2
H33E H 0.063049 0.954785 0.607512 0.172 Uiso 0.441(8) 1 calc R U P A 2
H33F H 0.001731 1.066991 0.618220 0.172 Uiso 0.441(8) 1 calc R U P A 2
C34' C 0.0959(6) 1.2756(11) 0.6507(7) 0.127(3) Uani 0.441(8) 1 d . U P A 2
H34D H 0.100795 1.274129 0.702761 0.191 Uiso 0.441(8) 1 calc R U P A 2
H34E H 0.043323 1.301664 0.629972 0.191 Uiso 0.441(8) 1 calc R U P A 2
H34F H 0.132648 1.339354 0.636616 0.191 Uiso 0.441(8) 1 calc R U P A 2
C35' C 0.1052(6) 1.1563(13) 0.5386(5) 0.121(3) Uani 0.441(8) 1 d . U P A 2
H35D H 0.057512 1.203613 0.520102 0.181 Uiso 0.441(8) 1 calc R U P A 2
H35E H 0.104207 1.068545 0.516518 0.181 Uiso 0.441(8) 1 calc R U P A 2
H35F H 0.149504 1.206247 0.527334 0.181 Uiso 0.441(8) 1 calc R U P A 2
C36 C 0.11268(13) 1.1403(2) 0.62436(14) 0.0707(6) Uani 1 1 d . 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'
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'
N N 0.0311 0.0180 '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
O2 S1 O1 120.07(9) . . ?
O2 S1 N2 107.10(8) . . ?
O1 S1 N2 106.25(8) . . ?
O2 S1 C4 107.38(9) . . ?
O1 S1 C4 108.49(9) . . ?
N2 S1 C4 106.88(8) . . ?
C17 N1 C16 108.45(16) . . ?
C17 N1 H1 125.8 . . ?
C16 N1 H1 125.8 . . ?
C8 N2 C18 119.27(15) . . ?
C8 N2 S1 117.38(12) . . ?
C18 N2 S1 117.62(11) . . ?
C24 O3 C25 113.44(14) . . ?
C6 C1 C2 118.2(2) . . ?
C6 C1 C7 120.7(3) . . ?
C2 C1 C7 121.1(3) . . ?
C1 C2 C3 121.6(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.36(19) . . ?
C3 C4 S1 120.29(15) . . ?
C5 C4 S1 119.34(15) . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 121.5(2) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 113.55(16) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 108.50(17) . . ?
C10 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C17 C10 C11 107.04(17) . . ?
C17 C10 C9 122.05(18) . . ?
C11 C10 C9 130.91(18) . . ?
C12 C11 C16 119.2(2) . . ?
C12 C11 C10 134.17(19) . . ?
C16 C11 C10 106.60(17) . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 117.2(2) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
N1 C16 C15 129.93(19) . . ?
N1 C16 C11 107.99(17) . . ?
C15 C16 C11 122.1(2) . . ?
C10 C17 N1 109.91(17) . . ?
C10 C17 C18 126.86(17) . . ?
N1 C17 C18 123.22(16) . . ?
N2 C18 C17 108.88(14) . . ?
N2 C18 C19 112.46(14) . . ?
C17 C18 C19 112.22(15) . . ?
N2 C18 H18 107.7 . . ?
C17 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C20 C19 C24 118.96(17) . . ?
C20 C19 C18 121.55(16) . . ?
C24 C19 C18 119.38(15) . . ?
C21 C20 C19 119.89(18) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 119.93(19) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 122.84(19) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 115.60(17) . . ?
C22 C23 C36 118.49(18) . . ?
C24 C23 C36 125.89(18) . . ?
C19 C24 C23 122.64(16) . . ?
C19 C24 O3 115.72(16) . . ?
C23 C24 O3 121.61(16) . . ?
O3 C25 C26 112.68(17) . . ?
O3 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
O3 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C31 118.2(2) . . ?
C27 C26 C25 116.6(2) . . ?
C31 C26 C25 125.1(2) . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 119.8(3) . . ?
C26 C31 C32 123.0(2) . . ?
C30 C31 C32 117.2(2) . . ?
N3 C32 C31 175.8(3) . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C33' H33D 109.5 . . ?
C36 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C36 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C36 C34' H34D 109.5 . . ?
C36 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C36 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C36 C35' H35D 109.5 . . ?
C36 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C36 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C35 C36 C33 110.6(5) . . ?
C34' C36 C33' 115.2(7) . . ?
C34' C36 C23 114.1(4) . . ?
C35 C36 C23 107.8(3) . . ?
C33 C36 C23 118.1(3) . . ?
C33' C36 C23 107.7(4) . . ?
C35 C36 C34 108.4(5) . . ?
C33 C36 C34 103.1(5) . . ?
C23 C36 C34 108.4(3) . . ?
C34' C36 C35' 104.9(6) . . ?
C33' C36 C35' 104.8(6) . . ?
C23 C36 C35' 109.7(4) . . ?
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 O2 1.4251(15) . ?
S1 O1 1.4261(15) . ?
S1 N2 1.6332(15) . ?
S1 C4 1.7614(19) . ?
N1 C17 1.373(2) . ?
N1 C16 1.378(3) . ?
N1 H1 0.8600 . ?
N2 C8 1.478(2) . ?
N2 C18 1.480(2) . ?
N3 C32 1.145(4) . ?
O3 C24 1.400(2) . ?
O3 C25 1.430(3) . ?
C1 C6 1.376(4) . ?
C1 C2 1.378(3) . ?
C1 C7 1.510(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.515(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.490(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C17 1.362(3) . ?
C10 C11 1.432(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.404(3) . ?
C12 C13 1.366(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9300 . ?
C17 C18 1.500(3) . ?
C18 C19 1.525(2) . ?
C18 H18 0.9800 . ?
C19 C20 1.386(3) . ?
C19 C24 1.396(2) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(3) . ?
C23 C36 1.540(3) . ?
C25 C26 1.498(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.383(3) . ?
C26 C31 1.393(3) . ?
C27 C28 1.371(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.432(4) . ?
C33 C36 1.500(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.567(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.492(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33' C36 1.496(12) . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C34' C36 1.472(8) . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35' C36 1.591(9) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
