#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:27:55 +0300 (Fri, 05 May 2023) $
#$Revision: 283486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159198.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_7159198
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 O S'
_chemical_formula_sum            'C42 H43 Cl2 N O S'
_chemical_formula_weight         680.73
_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             2022-07-29
_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                109.223(4)
_cell_angle_beta                 90.262(4)
_cell_angle_gamma                104.830(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2987(4)
_cell_length_b                   12.1896(5)
_cell_length_c                   17.6436(8)
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    298.0(1)
_cell_measurement_theta_max      22.9750
_cell_measurement_theta_min      2.9430
_cell_volume                     1816.78(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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   15.00    --   29.89  54.00 -90.00  624
  2  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00   0.00  624
  3  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00   0.00  624
  4  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00 150.00  624
  5  ω    -69.00  54.00   0.30   15.00    --   29.89  54.00  60.00  410
;
_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      -0.0062293000
_diffrn_orient_matrix_UB_12      -0.0624508000
_diffrn_orient_matrix_UB_13      -0.0185289000
_diffrn_orient_matrix_UB_21      0.0601547000
_diffrn_orient_matrix_UB_22      0.0138839000
_diffrn_orient_matrix_UB_23      -0.0228813000
_diffrn_orient_matrix_UB_31      0.0512700000
_diffrn_orient_matrix_UB_32      0.0031294000
_diffrn_orient_matrix_UB_33      0.0310345000
_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  0.0417
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.457
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0575
_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)+(0.1020P)²+0.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4714
_reflns_number_total             6428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00124e2.cif
_cod_data_source_block           xxgs-78_rt
_cod_depositor_comments
'Adding full bibliography for 7159197--7159199.cif.'
_cod_database_code               7159198
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C42H42Cl2N1O1S1
_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   0.974
_shelx_estimated_absorpt_t_min   0.974
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C41(H41), C24(H24), C35(H35), C31(H31), C37(H37), C38(H38),
 C40(H40), C39(H39), C32(H32), C25(H25), C27(H27), C34(H34), C17(H17), C26(H26),
  C18(H18), C33(H33)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C12(H12A,H12B,
 H12C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.273
_oxdiff_exptl_absorpt_empirical_full_min 0.863
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 0.74281(7) 0.69017(5) 0.97489(3) 0.0578(2) Uani 1 1 d . . . . .
O1 O 0.8071(2) 0.97466(16) 0.60921(12) 0.0787(6) Uani 1 1 d . . . . .
N1 N 0.7249(2) 0.33574(15) 0.69559(10) 0.0459(4) Uani 1 1 d . . . . .
C22 C 0.8614(2) 0.52848(18) 0.72219(12) 0.0407(4) Uani 1 1 d . . . . .
C21 C 0.7542(2) 0.45410(17) 0.74971(12) 0.0400(4) Uani 1 1 d . . . . .
C23 C 0.9047(2) 0.45466(19) 0.64945(12) 0.0438(5) Uani 1 1 d . . . . .
C20 C 0.6827(2) 0.48963(18) 0.82796(12) 0.0411(4) Uani 1 1 d . . . . .
C8 C 0.8953(2) 0.74169(18) 0.71969(12) 0.0439(5) Uani 1 1 d . . . . .
C30 C 0.7089(2) 0.40869(18) 0.87637(12) 0.0438(5) Uani 1 1 d . . . . .
C36 C 0.5162(2) 0.48212(18) 0.81264(12) 0.0437(5) Uani 1 1 d . . . . .
C9 C 1.0011(2) 0.84987(19) 0.72785(13) 0.0482(5) Uani 1 1 d . . . . .
H9 H 1.0926 0.8679 0.7571 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9271(2) 0.66125(18) 0.76505(12) 0.0441(5) Uani 1 1 d . . . . .
H15 H 1.0359 0.6757 0.7715 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8757(2) 0.69624(18) 0.84876(12) 0.0454(5) Uani 1 1 d . . . . .
C7 C 0.7598(2) 0.71493(18) 0.67489(12) 0.0461(5) Uani 1 1 d . . . . .
H7 H 0.6882 0.6432 0.6697 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7268(2) 0.79121(19) 0.63738(13) 0.0478(5) Uani 1 1 d . . . . .
C19 C 0.7684(2) 0.62053(18) 0.87490(12) 0.0432(5) Uani 1 1 d . . . . .
C1 C 0.8383(3) 0.89952(19) 0.64771(14) 0.0518(5) Uani 1 1 d . . . . .
C41 C 0.4513(2) 0.4583(2) 0.73554(13) 0.0507(5) Uani 1 1 d . . . . .
H41 H 0.5084 0.4439 0.6920 0.061 Uiso 1 1 calc R U . . .
C10 C 0.9754(3) 0.93214(19) 0.69395(13) 0.0504(5) Uani 1 1 d . . . . .
C28 C 0.8171(2) 0.33514(19) 0.63461(12) 0.0458(5) Uani 1 1 d . . . . .
C24 C 1.0134(3) 0.4777(2) 0.59724(13) 0.0544(6) Uani 1 1 d . . . . .
H24 H 1.0724 0.5557 0.6060 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5963(3) 0.3258(2) 0.89519(14) 0.0559(6) Uani 1 1 d . . . . .
H35 H 0.4971 0.3193 0.8812 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8559(2) 0.4166(2) 0.89868(13) 0.0518(5) Uani 1 1 d . . . . .
H31 H 0.9332 0.4726 0.8872 0.062 Uiso 1 1 calc R U . . .
C37 C 0.4268(3) 0.5044(2) 0.87613(14) 0.0557(6) Uani 1 1 d . . . . .
H37 H 0.4671 0.5210 0.9283 0.067 Uiso 1 1 calc R U . . .
C38 C 0.2789(3) 0.5022(2) 0.86287(16) 0.0618(6) Uani 1 1 d . . . . .
H38 H 0.2212 0.5177 0.9061 0.074 Uiso 1 1 calc R U . . .
C40 C 0.3034(3) 0.4558(2) 0.72255(15) 0.0610(6) Uani 1 1 d . . . . .
H40 H 0.2624 0.4395 0.6705 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2168(3) 0.4770(2) 0.78564(16) 0.0610(6) Uani 1 1 d . . . . .
H39 H 0.1172 0.4746 0.7766 0.073 Uiso 1 1 calc R U . . .
C32 C 0.8900(3) 0.3436(2) 0.93745(15) 0.0608(6) Uani 1 1 d . . . . .
H32 H 0.9892 0.3501 0.9513 0.073 Uiso 1 1 calc R U . . .
C29 C 0.6155(3) 0.2277(2) 0.69835(15) 0.0606(6) Uani 1 1 d . . . . .
H29A H 0.6599 0.1908 0.7291 0.091 Uiso 1 1 calc R U . . .
H29B H 0.5842 0.1718 0.6445 0.091 Uiso 1 1 calc R U . . .
H29C H 0.5305 0.2494 0.7232 0.091 Uiso 1 1 calc R U . . .
C3 C 0.5755(3) 0.7594(2) 0.58740(14) 0.0571(6) Uani 1 1 d . . . . .
C25 C 1.0303(3) 0.3822(3) 0.53302(15) 0.0637(7) Uani 1 1 d . . . . .
H25 H 1.1026 0.3960 0.4985 0.076 Uiso 1 1 calc R U . . .
C27 C 0.8330(3) 0.2396(2) 0.56815(14) 0.0596(6) Uani 1 1 d . . . . .
H27 H 0.7729 0.1614 0.5575 0.072 Uiso 1 1 calc R U . . .
C11 C 1.0915(3) 1.0564(2) 0.71053(16) 0.0634(7) Uani 1 1 d . . . . .
C34 C 0.6285(3) 0.2521(2) 0.93457(16) 0.0687(7) Uani 1 1 d . . . . .
H34 H 0.5512 0.1970 0.9469 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9362(3) 0.8111(2) 0.91073(15) 0.0616(6) Uani 1 1 d . . . . .
H17 H 1.0098 0.8736 0.9033 0.074 Uiso 1 1 calc R U . . .
C26 C 0.9414(3) 0.2657(3) 0.51870(15) 0.0696(7) Uani 1 1 d . . . . .
H26 H 0.9553 0.2033 0.4745 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8750(3) 0.8190(2) 0.98091(15) 0.0660(7) Uani 1 1 d . . . . .
H18 H 0.9021 0.8871 1.0272 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7760(3) 0.2608(2) 0.95561(16) 0.0705(7) Uani 1 1 d . . . . .
H33 H 0.7981 0.2113 0.9817 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4693(3) 0.6418(3) 0.59073(18) 0.0754(8) Uani 1 1 d . . . . .
H6A H 0.5151 0.5769 0.5705 0.113 Uiso 1 1 calc R U . . .
H6B H 0.3774 0.6234 0.5583 0.113 Uiso 1 1 calc R U . . .
H6C H 0.4490 0.6515 0.6455 0.113 Uiso 1 1 calc R U . . .
C14 C 1.2280(4) 1.0704(3) 0.7657(2) 0.0891(10) Uani 1 1 d . . . . .
H14A H 1.1962 1.0614 0.8155 0.134 Uiso 1 1 calc R U . . .
H14B H 1.2959 1.1490 0.7765 0.134 Uiso 1 1 calc R U . . .
H14C H 1.2773 1.0097 0.7395 0.134 Uiso 1 1 calc R U . . .
C12 C 1.1510(4) 1.0731(3) 0.6325(2) 0.0924(10) Uani 1 1 d . . . . .
H12A H 1.2078 1.0165 0.6098 0.139 Uiso 1 1 calc R U . . .
H12B H 1.2139 1.1538 0.6447 0.139 Uiso 1 1 calc R U . . .
H12C H 1.0685 1.0593 0.5945 0.139 Uiso 1 1 calc R U . . .
C5 C 0.4930(3) 0.8577(3) 0.6207(2) 0.0849(9) Uani 1 1 d . . . . .
H5A H 0.4825 0.8710 0.6769 0.127 Uiso 1 1 calc R U . . .
H5B H 0.3959 0.8320 0.5917 0.127 Uiso 1 1 calc R U . . .
H5C H 0.5493 0.9315 0.6143 0.127 Uiso 1 1 calc R U . . .
C4 C 0.6000(4) 0.7404(3) 0.49815(17) 0.0852(9) Uani 1 1 d . . . . .
H4A H 0.6621 0.8137 0.4936 0.128 Uiso 1 1 calc R U . . .
H4B H 0.5053 0.7187 0.4674 0.128 Uiso 1 1 calc R U . . .
H4C H 0.6479 0.6768 0.4778 0.128 Uiso 1 1 calc R U . . .
C13 C 1.0180(4) 1.1577(3) 0.7547(2) 0.1028(11) Uani 1 1 d . . . . .
H13A H 0.9397 1.1579 0.7191 0.154 Uiso 1 1 calc R U . . .
H13B H 1.0919 1.2344 0.7709 0.154 Uiso 1 1 calc R U . . .
H13C H 0.9768 1.1436 0.8015 0.154 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'
Cl Cl 0.1484 0.1585 '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
C18 S1 C19 92.03(11) . . ?
C21 N1 C29 128.42(18) . . ?
C28 N1 C21 108.43(17) . . ?
C28 N1 C29 123.14(18) . . ?
C21 C22 C23 107.50(18) . . ?
C21 C22 C15 125.18(18) . . ?
C23 C22 C15 127.18(18) . . ?
N1 C21 C20 124.02(17) . . ?
C22 C21 N1 109.05(17) . . ?
C22 C21 C20 126.85(18) . . ?
C28 C23 C22 106.81(17) . . ?
C24 C23 C22 133.8(2) . . ?
C24 C23 C28 119.4(2) . . ?
C21 C20 C30 107.77(16) . . ?
C21 C20 C36 111.59(16) . . ?
C21 C20 C19 106.05(16) . . ?
C36 C20 C30 113.44(16) . . ?
C19 C20 C30 108.41(16) . . ?
C19 C20 C36 109.27(16) . . ?
C9 C8 C15 119.28(19) . . ?
C7 C8 C9 118.17(19) . . ?
C7 C8 C15 122.39(18) . . ?
C35 C30 C20 124.40(19) . . ?
C35 C30 C31 117.9(2) . . ?
C31 C30 C20 117.67(18) . . ?
C41 C36 C20 121.43(18) . . ?
C41 C36 C37 117.4(2) . . ?
C37 C36 C20 121.11(18) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.6(2) . . ?
C10 C9 H9 118.7 . . ?
C22 C15 C8 114.54(17) . . ?
C22 C15 H15 107.2 . . ?
C22 C15 C16 109.32(17) . . ?
C8 C15 H15 107.2 . . ?
C16 C15 C8 111.06(16) . . ?
C16 C15 H15 107.2 . . ?
C19 C16 C15 123.83(19) . . ?
C19 C16 C17 112.0(2) . . ?
C17 C16 C15 124.1(2) . . ?
C8 C7 H7 118.6 . . ?
C8 C7 C2 122.70(19) . . ?
C2 C7 H7 118.6 . . ?
C7 C2 C1 116.6(2) . . ?
C7 C2 C3 121.87(19) . . ?
C1 C2 C3 121.54(19) . . ?
C20 C19 S1 121.46(15) . . ?
C16 C19 S1 110.82(16) . . ?
C16 C19 C20 127.66(18) . . ?
O1 C1 C2 116.8(2) . . ?
O1 C1 C10 120.3(2) . . ?
C10 C1 C2 122.94(19) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.2(2) . . ?
C40 C41 H41 119.4 . . ?
C9 C10 C1 116.91(19) . . ?
C9 C10 C11 120.8(2) . . ?
C1 C10 C11 122.2(2) . . ?
N1 C28 C23 108.19(18) . . ?
N1 C28 C27 130.3(2) . . ?
C27 C28 C23 121.5(2) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.5(2) . . ?
C25 C24 H24 120.7 . . ?
C30 C35 H35 119.4 . . ?
C30 C35 C34 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.7(2) . . ?
C32 C31 H31 119.1 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.6(2) . . ?
C39 C40 H40 119.7 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 H39 120.3 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C3 C2 111.37(18) . . ?
C6 C3 C5 105.8(2) . . ?
C6 C3 C4 107.3(2) . . ?
C5 C3 C2 111.5(2) . . ?
C4 C3 C2 110.1(2) . . ?
C4 C3 C5 110.5(2) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C28 C27 H27 121.3 . . ?
C26 C27 C28 117.4(2) . . ?
C26 C27 H27 121.3 . . ?
C14 C11 C10 111.3(2) . . ?
C14 C11 C12 106.5(2) . . ?
C14 C11 C13 107.4(3) . . ?
C12 C11 C10 112.2(2) . . ?
C12 C11 C13 110.6(2) . . ?
C13 C11 C10 108.7(2) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C16 C17 H17 123.6 . . ?
C18 C17 C16 112.9(2) . . ?
C18 C17 H17 123.6 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(2) . . ?
C27 C26 H26 119.0 . . ?
S1 C18 H18 123.9 . . ?
C17 C18 S1 112.25(19) . . ?
C17 C18 H18 123.9 . . ?
C32 C33 C34 119.5(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 C19 1.735(2) . ?
S1 C18 1.700(3) . ?
O1 C1 1.389(3) . ?
N1 C21 1.399(3) . ?
N1 C28 1.378(3) . ?
N1 C29 1.459(3) . ?
C22 C21 1.372(3) . ?
C22 C23 1.431(3) . ?
C22 C15 1.499(3) . ?
C21 C20 1.516(3) . ?
C23 C28 1.412(3) . ?
C23 C24 1.408(3) . ?
C20 C30 1.562(3) . ?
C20 C36 1.544(3) . ?
C20 C19 1.530(3) . ?
C8 C9 1.392(3) . ?
C8 C15 1.534(3) . ?
C8 C7 1.389(3) . ?
C30 C35 1.382(3) . ?
C30 C31 1.391(3) . ?
C36 C41 1.394(3) . ?
C36 C37 1.394(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.513(3) . ?
C16 C19 1.368(3) . ?
C16 C17 1.434(3) . ?
C7 H7 0.9300 . ?
C7 C2 1.395(3) . ?
C2 C1 1.411(3) . ?
C2 C3 1.546(3) . ?
C1 C10 1.402(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.384(3) . ?
C10 C11 1.553(3) . ?
C28 C27 1.394(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.371(3) . ?
C39 H39 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.384(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C3 C6 1.538(3) . ?
C3 C5 1.544(4) . ?
C3 C4 1.541(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.380(4) . ?
C11 C14 1.535(4) . ?
C11 C12 1.541(4) . ?
C11 C13 1.550(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(4) . ?
C26 H26 0.9300 . ?
C18 H18 0.9300 . ?
C33 H33 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
O1 C1 C10 C9 -177.3(2) . . . . ?
O1 C1 C10 C11 5.4(3) . . . . ?
N1 C21 C20 C30 53.2(2) . . . . ?
N1 C21 C20 C36 -72.0(2) . . . . ?
N1 C21 C20 C19 169.10(18) . . . . ?
N1 C28 C27 C26 -176.6(2) . . . . ?
C22 C21 C20 C30 -123.2(2) . . . . ?
C22 C21 C20 C36 111.6(2) . . . . ?
C22 C21 C20 C19 -7.3(3) . . . . ?
C22 C23 C28 N1 -0.2(2) . . . . ?
C22 C23 C28 C27 -179.2(2) . . . . ?
C22 C23 C24 C25 176.9(2) . . . . ?
C22 C15 C16 C19 -9.0(3) . . . . ?
C22 C15 C16 C17 169.2(2) . . . . ?
C21 N1 C28 C23 -0.8(2) . . . . ?
C21 N1 C28 C27 178.1(2) . . . . ?
C21 C22 C23 C28 1.1(2) . . . . ?
C21 C22 C23 C24 -175.9(2) . . . . ?
C21 C22 C15 C8 -116.4(2) . . . . ?
C21 C22 C15 C16 9.0(3) . . . . ?
C21 C20 C30 C35 -115.9(2) . . . . ?
C21 C20 C30 C31 60.9(2) . . . . ?
C21 C20 C36 C41 -6.6(3) . . . . ?
C21 C20 C36 C37 176.33(19) . . . . ?
C21 C20 C19 S1 -169.86(14) . . . . ?
C21 C20 C19 C16 7.2(3) . . . . ?
C23 C22 C21 N1 -1.6(2) . . . . ?
C23 C22 C21 C20 175.21(18) . . . . ?
C23 C22 C15 C8 68.5(3) . . . . ?
C23 C22 C15 C16 -166.17(19) . . . . ?
C23 C28 C27 C26 2.1(3) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C20 C30 C35 C34 176.4(2) . . . . ?
C20 C30 C31 C32 -176.2(2) . . . . ?
C20 C36 C41 C40 -177.8(2) . . . . ?
C20 C36 C37 C38 177.5(2) . . . . ?
C8 C9 C10 C1 -2.4(3) . . . . ?
C8 C9 C10 C11 174.9(2) . . . . ?
C8 C15 C16 C19 118.4(2) . . . . ?
C8 C15 C16 C17 -63.4(3) . . . . ?
C8 C7 C2 C1 -0.7(3) . . . . ?
C8 C7 C2 C3 179.7(2) . . . . ?
C30 C20 C36 C41 -128.6(2) . . . . ?
C30 C20 C36 C37 54.4(3) . . . . ?
C30 C20 C19 S1 -54.4(2) . . . . ?
C30 C20 C19 C16 122.7(2) . . . . ?
C30 C35 C34 C33 -0.1(4) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C36 C20 C30 C35 8.1(3) . . . . ?
C36 C20 C30 C31 -175.03(18) . . . . ?
C36 C20 C19 S1 69.7(2) . . . . ?
C36 C20 C19 C16 -113.2(2) . . . . ?
C36 C41 C40 C39 0.1(4) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C9 C8 C15 C22 -147.58(19) . . . . ?
C9 C8 C15 C16 88.0(2) . . . . ?
C9 C8 C7 C2 0.7(3) . . . . ?
C9 C10 C11 C14 0.4(3) . . . . ?
C9 C10 C11 C12 119.7(3) . . . . ?
C9 C10 C11 C13 -117.7(3) . . . . ?
C15 C22 C21 N1 -177.57(18) . . . . ?
C15 C22 C21 C20 -0.7(3) . . . . ?
C15 C22 C23 C28 176.98(19) . . . . ?
C15 C22 C23 C24 0.0(4) . . . . ?
C15 C8 C9 C10 -174.70(19) . . . . ?
C15 C8 C7 C2 176.15(19) . . . . ?
C15 C16 C19 S1 178.25(16) . . . . ?
C15 C16 C19 C20 0.9(3) . . . . ?
C15 C16 C17 C18 -178.0(2) . . . . ?
C16 C17 C18 S1 -0.4(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C15 C22 37.0(3) . . . . ?
C7 C8 C15 C16 -87.4(2) . . . . ?
C7 C2 C1 O1 178.80(19) . . . . ?
C7 C2 C1 C10 -1.0(3) . . . . ?
C7 C2 C3 C6 4.0(3) . . . . ?
C7 C2 C3 C5 122.0(2) . . . . ?
C7 C2 C3 C4 -115.0(2) . . . . ?
C2 C1 C10 C9 2.4(3) . . . . ?
C2 C1 C10 C11 -174.8(2) . . . . ?
C19 S1 C18 C17 0.3(2) . . . . ?
C19 C20 C30 C35 129.7(2) . . . . ?
C19 C20 C30 C31 -53.5(2) . . . . ?
C19 C20 C36 C41 110.4(2) . . . . ?
C19 C20 C36 C37 -66.7(2) . . . . ?
C19 C16 C17 C18 0.4(3) . . . . ?
C1 C2 C3 C6 -175.7(2) . . . . ?
C1 C2 C3 C5 -57.7(3) . . . . ?
C1 C2 C3 C4 65.4(3) . . . . ?
C1 C10 C11 C14 177.5(2) . . . . ?
C1 C10 C11 C12 -63.2(3) . . . . ?
C1 C10 C11 C13 59.4(3) . . . . ?
C41 C36 C37 C38 0.4(3) . . . . ?
C41 C40 C39 C38 0.6(4) . . . . ?
C28 N1 C21 C22 1.5(2) . . . . ?
C28 N1 C21 C20 -175.43(17) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
C28 C27 C26 C25 -1.1(4) . . . . ?
C24 C23 C28 N1 177.30(18) . . . . ?
C24 C23 C28 C27 -1.7(3) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C35 C30 C31 C32 0.8(3) . . . . ?
C35 C34 C33 C32 0.4(4) . . . . ?
C31 C30 C35 C34 -0.4(4) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C29 N1 C21 C22 -177.3(2) . . . . ?
C29 N1 C21 C20 5.7(3) . . . . ?
C29 N1 C28 C23 178.13(19) . . . . ?
C29 N1 C28 C27 -3.0(4) . . . . ?
C3 C2 C1 O1 -1.5(3) . . . . ?
C3 C2 C1 C10 178.7(2) . . . . ?
C17 C16 C19 S1 -0.2(2) . . . . ?
C17 C16 C19 C20 -177.47(19) . . . . ?
C18 S1 C19 C20 177.44(17) . . . . ?
C18 S1 C19 C16 -0.07(18) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 288.7 88.4 ?
2 0.500 1.000 0.500 23.9 0.0 ?
