#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:27:55 +0300 (Fri, 05 May 2023) $
#$Revision: 283486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159199.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_7159199
loop_
_publ_author_name
'Singh, Gurdeep'
'Sharma, Sonam'
'Pandey, Rajat'
'Rekha, ?'
'Vijaya Anand, Ramasamy'
_publ_section_title
;
 Construction of heterocycle-fused tetrahydrocarbazoles through a formal
 [3 + 3]-annulation of 2-indolylmethanols with para-quinone
 methides.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2493
_journal_page_last               2498
_journal_paper_doi               10.1039/d3ob00124e
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C41 H40 N O2 S'
_chemical_formula_sum            'C41 H40 N O2 S'
_chemical_formula_weight         610.80
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.629(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9175(3)
_cell_length_b                   10.7799(3)
_cell_length_c                   29.2158(10)
_cell_measurement_reflns_used    7663
_cell_measurement_temperature    298.01(1)
_cell_measurement_theta_max      29.9090
_cell_measurement_theta_min      2.7710
_cell_volume                     3437.00(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.01(1)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 -90.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 150.00  624
  3  ω    -69.00 -43.80   0.30   10.00    --   29.89  54.00  60.00   84
  4  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00  30.00  624
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0605323000
_diffrn_orient_matrix_UB_12      0.0211587000
_diffrn_orient_matrix_UB_13      0.0048412000
_diffrn_orient_matrix_UB_21      0.0080183000
_diffrn_orient_matrix_UB_22      -0.0476061000
_diffrn_orient_matrix_UB_23      0.0166016000
_diffrn_orient_matrix_UB_31      0.0222976000
_diffrn_orient_matrix_UB_32      -0.0402014000
_diffrn_orient_matrix_UB_33      -0.0170474000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            50310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.777
_diffrn_reflns_theta_min         2.656
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         12028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0656
_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)+(0.1086P)²+0.5958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7014
_reflns_number_total             12028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00124e2.cif
_cod_data_source_block           xx-gs-61
_cod_depositor_comments
'Adding full bibliography for 7159197--7159199.cif.'
_cod_database_code               7159199
_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 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C18(H18), C9(H9), C37(H37), C41(H41), C38(H38), C29(H29),
 C39(H39), C40(H40), C22(H22), C28(H28), C21(H21), C31(H31), C35(H35), C32(H32),
  C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C),
 C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_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 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.900
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 0.16141(5) 0.72028(4) 0.69500(2) 0.05906(15) Uani 1 1 d . . . . .
O2 O 0.85312(13) 0.54053(16) 0.60103(5) 0.0727(4) Uani 1 1 d . . . . .
N1 N 0.52689(13) 0.32420(13) 0.71675(5) 0.0507(3) Uani 1 1 d . . . . .
H1 H 0.5258 0.2578 0.7331 0.061 Uiso 1 1 calc R U . . .
O1 O 0.22731(16) 0.59517(15) 0.48327(5) 0.0764(4) Uani 1 1 d . . . . .
C16 C 0.46790(14) 0.50536(13) 0.68491(5) 0.0406(3) Uani 1 1 d . . . . .
C7 C 0.34983(14) 0.49432(14) 0.59569(5) 0.0434(3) Uani 1 1 d . . . . .
H7 H 0.3756 0.4230 0.6111 0.052 Uiso 1 1 calc R U . . .
C36 C 0.25479(14) 0.28060(14) 0.72234(5) 0.0429(3) Uani 1 1 d . . . . .
C8 C 0.35084(14) 0.60588(14) 0.61918(5) 0.0406(3) Uani 1 1 d . . . . .
C25 C 0.31770(14) 0.40068(14) 0.73973(5) 0.0432(3) Uani 1 1 d . . . . .
C17 C 0.58680(14) 0.47430(14) 0.66844(5) 0.0430(3) Uani 1 1 d . . . . .
C24 C 0.43477(14) 0.41281(14) 0.71405(5) 0.0427(3) Uani 1 1 d . . . . .
C27 C 0.27319(15) 0.60687(14) 0.69891(5) 0.0429(3) Uani 1 1 d . . . . .
C15 C 0.38618(14) 0.61152(14) 0.67057(5) 0.0414(3) Uani 1 1 d . . . . .
H15 H 0.4294 0.6896 0.6769 0.050 Uiso 1 1 calc R U . . .
C18 C 0.66725(15) 0.53351(16) 0.63890(5) 0.0478(4) Uani 1 1 d . . . . .
H18 H 0.6463 0.6085 0.6250 0.057 Uiso 1 1 calc R U . . .
C26 C 0.23857(15) 0.51414(14) 0.72808(5) 0.0443(3) Uani 1 1 d . . . . .
C23 C 0.62093(15) 0.36027(16) 0.68887(6) 0.0483(4) Uani 1 1 d . . . . .
C10 C 0.26797(15) 0.71010(15) 0.55098(6) 0.0467(3) Uani 1 1 d . . . . .
C2 C 0.31172(14) 0.48468(15) 0.54984(5) 0.0445(3) Uani 1 1 d . . . . .
C30 C 0.34439(17) 0.40443(16) 0.79208(6) 0.0517(4) Uani 1 1 d . . . . .
C9 C 0.31177(15) 0.71243(14) 0.59625(5) 0.0444(3) Uani 1 1 d . . . . .
H9 H 0.3150 0.7879 0.6117 0.053 Uiso 1 1 calc R U . . .
C37 C 0.27757(16) 0.16609(16) 0.74262(6) 0.0519(4) Uani 1 1 d . . . . .
H37 H 0.3259 0.1616 0.7693 0.062 Uiso 1 1 calc R U . . .
C1 C 0.26927(15) 0.59451(16) 0.52838(5) 0.0484(4) Uani 1 1 d . . . . .
C19 C 0.77869(16) 0.47743(19) 0.63097(6) 0.0554(4) Uani 1 1 d . . . . .
C41 C 0.18294(18) 0.28359(16) 0.68204(6) 0.0538(4) Uani 1 1 d . . . . .
H41 H 0.1672 0.3592 0.6677 0.065 Uiso 1 1 calc R U . . .
C3 C 0.31784(16) 0.35790(16) 0.52523(6) 0.0511(4) Uani 1 1 d . . . . .
C11 C 0.22176(17) 0.82974(17) 0.52744(7) 0.0569(4) Uani 1 1 d . . . . .
C38 C 0.22891(19) 0.05796(17) 0.72346(7) 0.0620(5) Uani 1 1 d . . . . .
H38 H 0.2447 -0.0180 0.7375 0.074 Uiso 1 1 calc R U . . .
C29 C 0.12126(17) 0.53630(17) 0.74676(7) 0.0558(4) Uani 1 1 d . . . . .
H29 H 0.0840 0.4824 0.7669 0.067 Uiso 1 1 calc R U . . .
C39 C 0.15782(19) 0.06270(18) 0.68397(7) 0.0628(5) Uani 1 1 d . . . . .
H39 H 0.1253 -0.0098 0.6714 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1347(2) 0.17580(19) 0.66297(7) 0.0625(5) Uani 1 1 d . . . . .
H40 H 0.0868 0.1794 0.6361 0.075 Uiso 1 1 calc R U . . .
C22 C 0.73279(18) 0.30411(19) 0.68037(7) 0.0611(5) Uani 1 1 d . . . . .
H22 H 0.7543 0.2287 0.6938 0.073 Uiso 1 1 calc R U . . .
C28 C 0.07008(18) 0.64335(18) 0.73218(7) 0.0620(5) Uani 1 1 d . . . . .
H28 H -0.0058 0.6720 0.7412 0.074 Uiso 1 1 calc R U . . .
C21 C 0.81088(18) 0.3645(2) 0.65124(7) 0.0648(5) Uani 1 1 d . . . . .
H21 H 0.8863 0.3291 0.6451 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2628(2) 0.3564(2) 0.82316(7) 0.0677(5) Uani 1 1 d . . . . .
H31 H 0.1937 0.3134 0.8127 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4474(2) 0.4678(2) 0.80896(7) 0.0648(5) Uani 1 1 d . . . . .
H35 H 0.5030 0.5003 0.7886 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3755(2) 0.25784(18) 0.55634(7) 0.0679(5) Uani 1 1 d . . . . .
H6A H 0.4569 0.2826 0.5656 0.102 Uiso 1 1 calc R U . . .
H6B H 0.3789 0.1808 0.5399 0.102 Uiso 1 1 calc R U . . .
H6C H 0.3268 0.2475 0.5829 0.102 Uiso 1 1 calc R U . . .
C5 C 0.3976(2) 0.3652(2) 0.48272(7) 0.0706(5) Uani 1 1 d . . . . .
H5A H 0.3672 0.4296 0.4628 0.106 Uiso 1 1 calc R U . . .
H5B H 0.3946 0.2872 0.4668 0.106 Uiso 1 1 calc R U . . .
H5C H 0.4807 0.3832 0.4920 0.106 Uiso 1 1 calc R U . . .
C4 C 0.1879(2) 0.3140(2) 0.51186(9) 0.0763(6) Uani 1 1 d . . . . .
H4A H 0.1414 0.3035 0.5390 0.114 Uiso 1 1 calc R U . . .
H4B H 0.1923 0.2364 0.4959 0.114 Uiso 1 1 calc R U . . .
H4C H 0.1488 0.3747 0.4923 0.114 Uiso 1 1 calc R U . . .
C32 C 0.2844(3) 0.3726(3) 0.87027(8) 0.0930(9) Uani 1 1 d . . . . .
H32 H 0.2291 0.3409 0.8909 0.112 Uiso 1 1 calc R U . . .
C14 C 0.2202(3) 0.9392(2) 0.56120(10) 0.0934(9) Uani 1 1 d . . . . .
H14A H 0.1735 0.9169 0.5873 0.140 Uiso 1 1 calc R U . . .
H14B H 0.1836 1.0101 0.5464 0.140 Uiso 1 1 calc R U . . .
H14C H 0.3026 0.9588 0.5710 0.140 Uiso 1 1 calc R U . . .
C33 C 0.3868(3) 0.4349(3) 0.88632(8) 0.0997(10) Uani 1 1 d . . . . .
H33 H 0.4011 0.4446 0.9176 0.120 Uiso 1 1 calc R U . . .
C34 C 0.4682(3) 0.4831(3) 0.85570(9) 0.0900(8) Uani 1 1 d . . . . .
H34 H 0.5371 0.5260 0.8664 0.108 Uiso 1 1 calc R U . . .
C20 C 0.9784(2) 0.5101(3) 0.60080(10) 0.0937(8) Uani 1 1 d . . . . .
H20A H 1.0211 0.5697 0.5828 0.141 Uiso 1 1 calc R U . . .
H20B H 0.9882 0.4289 0.5879 0.141 Uiso 1 1 calc R U . . .
H20C H 1.0115 0.5108 0.6316 0.141 Uiso 1 1 calc R U . . .
C13 C 0.0890(2) 0.8128(3) 0.50995(11) 0.0953(9) Uani 1 1 d . . . . .
H13A H 0.0845 0.7436 0.4893 0.143 Uiso 1 1 calc R U . . .
H13B H 0.0623 0.8866 0.4942 0.143 Uiso 1 1 calc R U . . .
H13C H 0.0373 0.7978 0.5354 0.143 Uiso 1 1 calc R U . . .
C12 C 0.3037(3) 0.8648(3) 0.48808(11) 0.1116(11) Uani 1 1 d . . . . .
H12A H 0.3849 0.8820 0.4998 0.167 Uiso 1 1 calc R U . . .
H12B H 0.2713 0.9373 0.4729 0.167 Uiso 1 1 calc R U . . .
H12C H 0.3064 0.7974 0.4667 0.167 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
C28 S1 C27 92.20(8) . . ?
C19 O2 C20 118.36(18) . . ?
C24 N1 H1 125.6 . . ?
C23 N1 H1 125.6 . . ?
C23 N1 C24 108.76(13) . . ?
C17 C16 C15 128.23(13) . . ?
C24 C16 C17 107.22(13) . . ?
C24 C16 C15 124.31(14) . . ?
C8 C7 H7 118.7 . . ?
C8 C7 C2 122.59(14) . . ?
C2 C7 H7 118.7 . . ?
C37 C36 C25 122.14(14) . . ?
C37 C36 C41 118.03(15) . . ?
C41 C36 C25 119.46(13) . . ?
C7 C8 C15 121.04(13) . . ?
C7 C8 C9 118.72(14) . . ?
C9 C8 C15 120.12(13) . . ?
C36 C25 C30 114.58(13) . . ?
C24 C25 C36 106.54(12) . . ?
C24 C25 C26 107.55(12) . . ?
C24 C25 C30 110.55(13) . . ?
C26 C25 C36 110.72(12) . . ?
C26 C25 C30 106.73(13) . . ?
C18 C17 C16 133.44(15) . . ?
C18 C17 C23 119.61(15) . . ?
C23 C17 C16 106.95(14) . . ?
N1 C24 C25 122.40(13) . . ?
C16 C24 N1 109.49(14) . . ?
C16 C24 C25 128.10(14) . . ?
C15 C27 S1 121.86(11) . . ?
C26 C27 S1 110.45(12) . . ?
C26 C27 C15 127.55(14) . . ?
C16 C15 C8 111.82(12) . . ?
C16 C15 C27 108.08(12) . . ?
C16 C15 H15 108.8 . . ?
C8 C15 H15 108.8 . . ?
C27 C15 C8 110.37(12) . . ?
C27 C15 H15 108.8 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.23(16) . . ?
C19 C18 H18 120.9 . . ?
C27 C26 C25 123.79(15) . . ?
C27 C26 C29 112.42(15) . . ?
C29 C26 C25 123.78(14) . . ?
N1 C23 C17 107.58(14) . . ?
N1 C23 C22 130.70(16) . . ?
C22 C23 C17 121.71(16) . . ?
C9 C10 C1 116.90(14) . . ?
C9 C10 C11 120.53(15) . . ?
C1 C10 C11 122.57(15) . . ?
C7 C2 C1 116.68(14) . . ?
C7 C2 C3 119.77(14) . . ?
C1 C2 C3 123.55(14) . . ?
C31 C30 C25 121.93(17) . . ?
C31 C30 C35 118.51(18) . . ?
C35 C30 C25 119.28(16) . . ?
C8 C9 C10 122.31(14) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.73(17) . . ?
C38 C37 H37 119.6 . . ?
O1 C1 C10 115.73(15) . . ?
O1 C1 C2 121.54(15) . . ?
C10 C1 C2 122.72(14) . . ?
O2 C19 C21 123.38(17) . . ?
C18 C19 O2 115.10(17) . . ?
C18 C19 C21 121.50(17) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.17(16) . . ?
C40 C41 H41 119.4 . . ?
C6 C3 C2 111.60(14) . . ?
C6 C3 C5 106.37(17) . . ?
C6 C3 C4 107.14(17) . . ?
C5 C3 C2 111.29(15) . . ?
C4 C3 C2 109.80(15) . . ?
C4 C3 C5 110.52(17) . . ?
C14 C11 C10 111.42(15) . . ?
C13 C11 C10 110.11(17) . . ?
C13 C11 C14 106.1(2) . . ?
C12 C11 C10 110.68(18) . . ?
C12 C11 C14 108.1(2) . . ?
C12 C11 C13 110.3(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.46(17) . . ?
C39 C38 H38 119.8 . . ?
C26 C29 H29 123.5 . . ?
C28 C29 C26 113.05(17) . . ?
C28 C29 H29 123.5 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.79(18) . . ?
C40 C39 H39 120.1 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.81(18) . . ?
C39 C40 H40 120.1 . . ?
C23 C22 H22 121.2 . . ?
C21 C22 C23 117.64(18) . . ?
C21 C22 H22 121.2 . . ?
S1 C28 H28 124.1 . . ?
C29 C28 S1 111.88(14) . . ?
C29 C28 H28 124.1 . . ?
C19 C21 H21 119.3 . . ?
C22 C21 C19 121.30(17) . . ?
C22 C21 H21 119.3 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.9(2) . . ?
C34 C35 H35 119.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(2) . . ?
C34 C33 H33 120.2 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
S1 C27 1.7289(16) . ?
S1 C28 1.710(2) . ?
O2 C19 1.389(2) . ?
O2 C20 1.407(3) . ?
N1 H1 0.8600 . ?
N1 C24 1.388(2) . ?
N1 C23 1.384(2) . ?
O1 C1 1.383(2) . ?
C16 C17 1.437(2) . ?
C16 C24 1.367(2) . ?
C16 C15 1.503(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(2) . ?
C7 C2 1.395(2) . ?
C36 C25 1.545(2) . ?
C36 C37 1.389(2) . ?
C36 C41 1.396(2) . ?
C8 C15 1.541(2) . ?
C8 C9 1.391(2) . ?
C25 C24 1.506(2) . ?
C25 C26 1.530(2) . ?
C25 C30 1.549(2) . ?
C17 C18 1.403(2) . ?
C17 C23 1.412(2) . ?
C27 C15 1.506(2) . ?
C27 C26 1.374(2) . ?
C15 H15 0.9800 . ?
C18 H18 0.9300 . ?
C18 C19 1.384(2) . ?
C26 C29 1.427(2) . ?
C23 C22 1.392(2) . ?
C10 C9 1.394(2) . ?
C10 C1 1.410(2) . ?
C10 C11 1.540(2) . ?
C2 C1 1.412(2) . ?
C2 C3 1.547(2) . ?
C30 C31 1.390(3) . ?
C30 C35 1.394(3) . ?
C9 H9 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.392(3) . ?
C19 C21 1.394(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.386(3) . ?
C3 C6 1.534(3) . ?
C3 C5 1.539(3) . ?
C3 C4 1.535(3) . ?
C11 C14 1.538(3) . ?
C11 C13 1.534(3) . ?
C11 C12 1.524(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.346(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.384(3) . ?
C28 H28 0.9300 . ?
C21 H21 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.401(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.388(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.375(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.380(5) . ?
C34 H34 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
S1 C27 C15 C16 175.69(11) . . . . ?
S1 C27 C15 C8 -61.74(16) . . . . ?
S1 C27 C26 C25 -179.01(12) . . . . ?
S1 C27 C26 C29 0.22(18) . . . . ?
O2 C19 C21 C22 -179.01(19) . . . . ?
N1 C23 C22 C21 -178.35(19) . . . . ?
C16 C17 C18 C19 178.61(17) . . . . ?
C16 C17 C23 N1 -0.33(18) . . . . ?
C16 C17 C23 C22 -179.43(16) . . . . ?
C7 C8 C15 C16 25.4(2) . . . . ?
C7 C8 C15 C27 -94.93(17) . . . . ?
C7 C8 C9 C10 2.1(2) . . . . ?
C7 C2 C1 O1 -178.87(15) . . . . ?
C7 C2 C1 C10 1.9(2) . . . . ?
C7 C2 C3 C6 -3.5(2) . . . . ?
C7 C2 C3 C5 -122.17(18) . . . . ?
C7 C2 C3 C4 115.15(19) . . . . ?
C36 C25 C24 N1 -60.72(18) . . . . ?
C36 C25 C24 C16 118.00(17) . . . . ?
C36 C25 C26 C27 -115.67(17) . . . . ?
C36 C25 C26 C29 65.2(2) . . . . ?
C36 C25 C30 C31 -38.4(2) . . . . ?
C36 C25 C30 C35 147.70(16) . . . . ?
C36 C37 C38 C39 0.3(3) . . . . ?
C36 C41 C40 C39 -0.1(3) . . . . ?
C8 C7 C2 C1 -2.2(2) . . . . ?
C8 C7 C2 C3 177.59(15) . . . . ?
C25 C36 C37 C38 -173.62(16) . . . . ?
C25 C36 C41 C40 173.74(17) . . . . ?
C25 C26 C29 C28 178.75(17) . . . . ?
C25 C30 C31 C32 -173.61(19) . . . . ?
C25 C30 C35 C34 173.91(19) . . . . ?
C17 C16 C24 N1 -0.19(17) . . . . ?
C17 C16 C24 C25 -179.05(14) . . . . ?
C17 C16 C15 C8 60.2(2) . . . . ?
C17 C16 C15 C27 -178.07(14) . . . . ?
C17 C18 C19 O2 179.36(15) . . . . ?
C17 C18 C19 C21 0.6(3) . . . . ?
C17 C23 C22 C21 0.5(3) . . . . ?
C24 N1 C23 C17 0.22(19) . . . . ?
C24 N1 C23 C22 179.20(19) . . . . ?
C24 C16 C17 C18 -178.68(17) . . . . ?
C24 C16 C17 C23 0.32(17) . . . . ?
C24 C16 C15 C8 -113.45(16) . . . . ?
C24 C16 C15 C27 8.2(2) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C24 C25 C26 C29 -178.78(16) . . . . ?
C24 C25 C30 C31 -158.80(17) . . . . ?
C24 C25 C30 C35 27.3(2) . . . . ?
C27 S1 C28 C29 -0.33(17) . . . . ?
C27 C26 C29 C28 -0.5(2) . . . . ?
C15 C16 C17 C18 6.8(3) . . . . ?
C15 C16 C17 C23 -174.23(14) . . . . ?
C15 C16 C24 N1 174.64(14) . . . . ?
C15 C16 C24 C25 -4.2(2) . . . . ?
C15 C8 C9 C10 -173.87(14) . . . . ?
C15 C27 C26 C25 5.2(3) . . . . ?
C15 C27 C26 C29 -175.59(15) . . . . ?
C18 C17 C23 N1 178.83(14) . . . . ?
C18 C17 C23 C22 -0.3(3) . . . . ?
C18 C19 C21 C22 -0.3(3) . . . . ?
C26 C25 C24 N1 -179.47(14) . . . . ?
C26 C25 C24 C16 -0.7(2) . . . . ?
C26 C25 C30 C31 84.5(2) . . . . ?
C26 C25 C30 C35 -89.37(19) . . . . ?
C26 C27 C15 C16 -8.9(2) . . . . ?
C26 C27 C15 C8 113.64(17) . . . . ?
C26 C29 C28 S1 0.5(2) . . . . ?
C23 N1 C24 C16 -0.02(19) . . . . ?
C23 N1 C24 C25 178.92(14) . . . . ?
C23 C17 C18 C19 -0.3(2) . . . . ?
C23 C22 C21 C19 -0.2(3) . . . . ?
C2 C7 C8 C15 176.30(14) . . . . ?
C2 C7 C8 C9 0.3(2) . . . . ?
C30 C25 C24 N1 64.36(19) . . . . ?
C30 C25 C24 C16 -116.91(17) . . . . ?
C30 C25 C26 C27 119.02(17) . . . . ?
C30 C25 C26 C29 -60.1(2) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C30 C35 C34 C33 0.3(4) . . . . ?
C9 C8 C15 C16 -158.67(14) . . . . ?
C9 C8 C15 C27 80.98(17) . . . . ?
C9 C10 C1 O1 -178.92(15) . . . . ?
C9 C10 C1 C2 0.4(2) . . . . ?
C9 C10 C11 C14 -5.4(3) . . . . ?
C9 C10 C11 C13 -122.9(2) . . . . ?
C9 C10 C11 C12 114.9(2) . . . . ?
C37 C36 C25 C24 89.59(17) . . . . ?
C37 C36 C25 C26 -153.76(15) . . . . ?
C37 C36 C25 C30 -33.0(2) . . . . ?
C37 C36 C41 C40 0.6(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C1 C10 C9 C8 -2.4(2) . . . . ?
C1 C10 C11 C14 175.05(19) . . . . ?
C1 C10 C11 C13 57.6(3) . . . . ?
C1 C10 C11 C12 -64.6(3) . . . . ?
C1 C2 C3 C6 176.31(17) . . . . ?
C1 C2 C3 C5 57.7(2) . . . . ?
C1 C2 C3 C4 -65.0(2) . . . . ?
C41 C36 C25 C24 -83.28(17) . . . . ?
C41 C36 C25 C26 33.4(2) . . . . ?
C41 C36 C25 C30 154.13(16) . . . . ?
C41 C36 C37 C38 -0.7(3) . . . . ?
C3 C2 C1 O1 1.3(3) . . . . ?
C3 C2 C1 C10 -177.95(15) . . . . ?
C11 C10 C9 C8 178.02(16) . . . . ?
C11 C10 C1 O1 0.6(2) . . . . ?
C11 C10 C1 C2 179.90(16) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C28 S1 C27 C15 176.15(14) . . . . ?
C28 S1 C27 C26 0.06(14) . . . . ?
C31 C30 C35 C34 -0.2(3) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C35 C30 C31 C32 0.3(3) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C20 O2 C19 C18 162.7(2) . . . . ?
C20 O2 C19 C21 -18.6(3) . . . . ?
