#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:07:04 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132404.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_7132404
loop_
_publ_author_name
'Gharpure, Santosh J.'
'Kumari, Sanyog'
_publ_section_title
;
 Cascade radical cyclization on 3-propargyl-2-alkenyl indole gives
 stereoselective access to cyclohepta[b]indole over carbazole.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              538
_journal_page_last               541
_journal_paper_doi               10.1039/d3cc05237k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C41 H35 N O4 S2'
_chemical_formula_sum            'C41 H35 N O4 S2'
_chemical_formula_weight         669.82
_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_date             2023-09-22
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4285(18)
_cell_length_b                   11.6342(8)
_cell_length_c                   16.4121(14)
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.3900
_cell_measurement_theta_min      2.2090
_cell_volume                     3409.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0063680000
_diffrn_orient_matrix_UB_12      -0.0389465000
_diffrn_orient_matrix_UB_13      -0.0295477000
_diffrn_orient_matrix_UB_21      0.0371469000
_diffrn_orient_matrix_UB_22      0.0208556000
_diffrn_orient_matrix_UB_23      0.0133665000
_diffrn_orient_matrix_UB_31      0.0125524000
_diffrn_orient_matrix_UB_32      -0.0420096000
_diffrn_orient_matrix_UB_33      0.0340475000
_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  0.0729
_diffrn_reflns_av_unetI/netI     0.1234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.089
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0748
_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)+(0.1357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3394
_reflns_number_total             5992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05237k2.cif
_cod_data_source_block           sjg-negi-4-332_mo
_cod_depositor_comments
'Adding full bibliography for 7132403--7132408.cif.'
_cod_original_cell_volume        3409.5(5)
_cod_database_code               7132404
_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   0.983
_shelx_estimated_absorpt_t_min   0.950
_reflns_odcompleteness_completeness 87.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.06
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00Q(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00B,H00C), C00X(H00D,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00G(H00G), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C010(H010), C011(H011), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01D), C01C(H01H)
2.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C01B(H01E,H01F,H01G)
;
_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 1.654
_oxdiff_exptl_absorpt_empirical_full_min 0.691
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
S001 S 0.31365(7) 0.70338(10) 0.79916(8) 0.0460(4) Uani 1 1 d . . . . .
S002 S 0.13927(7) 0.18997(10) 0.69260(8) 0.0450(4) Uani 1 1 d . . . . .
O003 O 0.21452(16) 0.6048(2) 0.45014(18) 0.0393(7) Uani 1 1 d . . . . .
O004 O 0.12260(18) 0.4825(3) 0.44154(19) 0.0501(9) Uani 1 1 d . . . . .
O005 O 0.10344(19) 0.2000(3) 0.59814(19) 0.0526(9) Uani 1 1 d . . . . .
O006 O 0.1417(2) 0.0811(2) 0.7339(2) 0.0571(10) Uani 1 1 d . . . . .
N007 N 0.2283(2) 0.2310(3) 0.7209(2) 0.0422(9) Uani 1 1 d . . . . .
C008 C 0.1826(3) 0.5252(4) 0.4825(3) 0.0378(10) Uani 1 1 d . . . . .
C009 C 0.4516(2) 0.3803(4) 0.7187(3) 0.0403(11) Uani 1 1 d . . . . .
H009 H 0.440914 0.314840 0.746334 0.048 Uiso 1 1 calc R . . . .
C00A C 0.2325(2) 0.4926(3) 0.5769(3) 0.0341(10) Uani 1 1 d . . . . .
H00A H 0.283021 0.474098 0.577864 0.041 Uiso 1 1 calc R . . . .
C00B C 0.2484(2) 0.3380(4) 0.6900(3) 0.0388(10) Uani 1 1 d . . . . .
C00C C 0.1872(2) 0.6882(4) 0.6138(3) 0.0377(10) Uani 1 1 d . . . . .
C00D C 0.2018(3) 0.3834(4) 0.6003(3) 0.0414(11) Uani 1 1 d . . . . .
H00B H 0.150659 0.398731 0.597179 0.050 Uiso 1 1 calc R . . . .
H00C H 0.197831 0.323835 0.555656 0.050 Uiso 1 1 calc R . . . .
C00E C 0.3363(2) 0.3005(4) 0.8287(3) 0.0452(12) Uani 1 1 d . . . . .
C00F C 0.2424(2) 0.5923(3) 0.6416(3) 0.0342(10) Uani 1 1 d . . . . .
C00G C 0.0580(2) 0.3820(4) 0.6925(3) 0.0439(11) Uani 1 1 d . . . . .
H00G H 0.046871 0.387314 0.630867 0.053 Uiso 1 1 calc R . . . .
C00H C 0.3125(2) 0.3786(4) 0.7526(3) 0.0391(11) Uani 1 1 d . . . . .
C00I C 0.3239(2) 0.6251(4) 0.8959(3) 0.0428(11) Uani 1 1 d . . . . .
C00J C 0.0315(3) 0.4632(4) 0.7343(3) 0.0489(12) Uani 1 1 d . . . . .
H00J H 0.002319 0.525810 0.701318 0.059 Uiso 1 1 calc R . . . .
C00K C 0.4835(3) 0.5699(4) 0.6360(3) 0.0491(12) Uani 1 1 d . . . . .
H00K H 0.493663 0.634403 0.606959 0.059 Uiso 1 1 calc R . . . .
C00L C 0.0894(3) 0.3628(4) 0.8725(3) 0.0462(12) Uani 1 1 d . . . . .
H00L H 0.099985 0.356507 0.934016 0.055 Uiso 1 1 calc R . . . .
C00M C 0.0472(3) 0.4540(4) 0.8247(3) 0.0486(12) Uani 1 1 d . . . . .
H00M H 0.028968 0.510276 0.853153 0.058 Uiso 1 1 calc R . . . .
C00N C 0.4276(3) 0.5753(4) 0.6679(3) 0.0435(11) Uani 1 1 d . . . . .
H00N H 0.400269 0.644805 0.661299 0.052 Uiso 1 1 calc R . . . .
C00O C 0.4099(2) 0.4820(4) 0.7096(3) 0.0389(11) Uani 1 1 d . . . . .
C00P C 0.1012(2) 0.2925(4) 0.7428(3) 0.0374(10) Uani 1 1 d . . . . .
C00Q C 0.3532(2) 0.4894(4) 0.7522(3) 0.0397(11) Uani 1 1 d . . . . .
H00Q H 0.383931 0.505367 0.816231 0.048 Uiso 1 1 calc R . . . .
C00R C 0.5082(2) 0.3755(4) 0.6873(3) 0.0472(12) Uani 1 1 d . . . . .
H00R H 0.535983 0.306445 0.693835 0.057 Uiso 1 1 calc R . . . .
C00S C 0.2984(2) 0.5890(4) 0.7221(3) 0.0376(10) Uani 1 1 d . . . . .
C00T C 0.5249(3) 0.4696(4) 0.6466(3) 0.0495(12) Uani 1 1 d . . . . .
H00T H 0.564215 0.465461 0.626102 0.059 Uiso 1 1 calc R . . . .
C00U C 0.2815(3) 0.4817(4) 0.9708(3) 0.0498(12) Uani 1 1 d . . . . .
H00U H 0.245617 0.424985 0.968470 0.060 Uiso 1 1 calc R . . . .
C00V C 0.2718(3) 0.5440(4) 0.8951(3) 0.0453(12) Uani 1 1 d . . . . .
H00V H 0.228966 0.530663 0.842151 0.054 Uiso 1 1 calc R . . . .
C00W C 0.1161(2) 0.2812(4) 0.8322(3) 0.0417(11) Uani 1 1 d . . . . .
H00W H 0.144436 0.217905 0.865082 0.050 Uiso 1 1 calc R . . . .
C00X C 0.1691(3) 0.6473(4) 0.3602(3) 0.0465(12) Uani 1 1 d . . . . .
H00D H 0.135422 0.585398 0.325260 0.056 Uiso 1 1 calc R . . . .
H00E H 0.202423 0.669202 0.330143 0.056 Uiso 1 1 calc R . . . .
C00Y C 0.3428(3) 0.5006(5) 1.0503(3) 0.0562(14) Uani 1 1 d . . . . .
C00Z C 0.2836(3) 0.2097(4) 0.8080(3) 0.0481(12) Uani 1 1 d . . . . .
C010 C 0.1119(3) 0.6675(4) 0.5939(3) 0.0508(12) Uani 1 1 d . . . . .
H010 H 0.095609 0.591383 0.597331 0.061 Uiso 1 1 calc R . . . .
C011 C 0.2098(3) 0.8006(4) 0.6074(3) 0.0508(12) Uani 1 1 d . . . . .
H011 H 0.260766 0.817355 0.619504 0.061 Uiso 1 1 calc R . . . .
C012 C 0.1234(3) 0.7495(4) 0.3646(3) 0.0556(13) Uani 1 1 d . . . . .
H01A H 0.094729 0.778094 0.304496 0.083 Uiso 1 1 calc GR . . . .
H01B H 0.156744 0.810167 0.400053 0.083 Uiso 1 1 calc GR . . . .
H01C H 0.088846 0.726794 0.391999 0.083 Uiso 1 1 calc GR . . . .
C013 C 0.3848(3) 0.6456(4) 0.9753(3) 0.0529(13) Uani 1 1 d . . . . .
H013 H 0.420778 0.702187 0.977735 0.064 Uiso 1 1 calc R . . . .
C014 C 0.3967(3) 0.3050(5) 0.9096(3) 0.0573(15) Uani 1 1 d . . . . .
H014 H 0.432318 0.365522 0.923519 0.069 Uiso 1 1 calc R . . . .
C015 C 0.3931(3) 0.5837(5) 1.0512(3) 0.0624(15) Uani 1 1 d . . . . .
H015 H 0.434724 0.599373 1.104951 0.075 Uiso 1 1 calc R . . . .
C016 C 0.1557(4) 0.8889(4) 0.5827(4) 0.0689(17) Uani 1 1 d . . . . .
H016 H 0.170722 0.965784 0.579236 0.083 Uiso 1 1 calc R . . . .
C017 C 0.0605(3) 0.7555(5) 0.5692(4) 0.0654(15) Uani 1 1 d . . . . .
H017 H 0.009239 0.739374 0.555692 0.078 Uiso 1 1 calc R . . . .
C018 C 0.4031(3) 0.2173(6) 0.9696(4) 0.0733(18) Uani 1 1 d . . . . .
H018 H 0.442659 0.219131 1.026686 0.088 Uiso 1 1 calc R . . . .
C019 C 0.0823(4) 0.8656(5) 0.5638(4) 0.0742(18) Uani 1 1 d . . . . .
H019 H 0.046465 0.925940 0.546998 0.089 Uiso 1 1 calc R . . . .
C01A C 0.2902(3) 0.1213(5) 0.8671(4) 0.0676(16) Uani 1 1 d . . . . .
H01D H 0.254507 0.061010 0.853542 0.081 Uiso 1 1 calc R . . . .
C01B C 0.3546(4) 0.4295(5) 1.1324(4) 0.0796(18) Uani 1 1 d . . . . .
H01E H 0.323226 0.460001 1.161745 0.119 Uiso 1 1 calc GR . . . .
H01F H 0.407328 0.433144 1.173178 0.119 Uiso 1 1 calc GR . . . .
H01G H 0.340688 0.349399 1.115120 0.119 Uiso 1 1 calc GR . . . .
C01C C 0.3515(3) 0.1255(6) 0.9468(4) 0.0762(19) Uani 1 1 d . . . . .
H01H H 0.359273 0.064357 0.987768 0.091 Uiso 1 1 calc R . . . .
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
C00I S001 C00S 100.4(2) . . ?
O005 S002 O006 119.79(19) . . ?
O005 S002 N007 106.59(19) . . ?
O005 S002 C00P 109.59(19) . . ?
O006 S002 N007 106.5(2) . . ?
O006 S002 C00P 108.6(2) . . ?
N007 S002 C00P 104.73(19) . . ?
C008 O003 C00X 116.2(3) . . ?
C00B N007 S002 122.5(3) . . ?
C00Z N007 S002 121.0(3) . . ?
C00Z N007 C00B 107.3(3) . . ?
O003 C008 C00A 111.7(4) . . ?
O004 C008 O003 124.4(4) . . ?
O004 C008 C00A 123.9(4) . . ?
C00O C009 H009 120.0 . . ?
C00R C009 H009 120.0 . . ?
C00R C009 C00O 120.1(4) . . ?
C008 C00A H00A 107.3 . . ?
C008 C00A C00F 111.9(3) . . ?
C00D C00A C008 108.2(3) . . ?
C00D C00A H00A 107.3 . . ?
C00D C00A C00F 114.4(3) . . ?
C00F C00A H00A 107.3 . . ?
N007 C00B C00D 120.4(4) . . ?
C00H C00B N007 109.1(4) . . ?
C00H C00B C00D 130.4(4) . . ?
C010 C00C C00F 120.5(4) . . ?
C010 C00C C011 118.5(4) . . ?
C011 C00C C00F 121.0(4) . . ?
C00A C00D H00B 108.8 . . ?
C00A C00D H00C 108.8 . . ?
C00B C00D C00A 113.7(4) . . ?
C00B C00D H00B 108.8 . . ?
C00B C00D H00C 108.8 . . ?
H00B C00D H00C 107.7 . . ?
C00Z C00E C00H 107.6(4) . . ?
C014 C00E C00H 131.2(5) . . ?
C014 C00E C00Z 121.2(4) . . ?
C00C C00F C00A 118.5(3) . . ?
C00S C00F C00A 119.5(3) . . ?
C00S C00F C00C 122.0(4) . . ?
C00J C00G H00G 120.8 . . ?
C00J C00G C00P 118.4(4) . . ?
C00P C00G H00G 120.8 . . ?
C00B C00H C00E 108.7(4) . . ?
C00B C00H C00Q 128.4(4) . . ?
C00E C00H C00Q 122.8(4) . . ?
C00V C00I S001 121.3(3) . . ?
C00V C00I C013 118.4(4) . . ?
C013 C00I S001 120.3(4) . . ?
C00G C00J H00J 119.8 . . ?
C00G C00J C00M 120.5(4) . . ?
C00M C00J H00J 119.8 . . ?
C00N C00K H00K 120.2 . . ?
C00T C00K H00K 120.2 . . ?
C00T C00K C00N 119.5(4) . . ?
C00M C00L H00L 119.7 . . ?
C00W C00L H00L 119.7 . . ?
C00W C00L C00M 120.7(4) . . ?
C00J C00M H00M 120.1 . . ?
C00L C00M C00J 119.7(5) . . ?
C00L C00M H00M 120.1 . . ?
C00K C00N H00N 118.9 . . ?
C00K C00N C00O 122.2(4) . . ?
C00O C00N H00N 118.9 . . ?
C009 C00O C00Q 119.2(4) . . ?
C00N C00O C009 117.6(4) . . ?
C00N C00O C00Q 122.9(4) . . ?
C00G C00P S002 119.7(3) . . ?
C00W C00P S002 118.6(3) . . ?
C00W C00P C00G 121.7(4) . . ?
C00H C00Q C00O 115.3(4) . . ?
C00H C00Q H00Q 104.6 . . ?
C00H C00Q C00S 110.6(3) . . ?
C00O C00Q H00Q 104.6 . . ?
C00S C00Q C00O 115.8(4) . . ?
C00S C00Q H00Q 104.6 . . ?
C009 C00R H00R 119.4 . . ?
C00T C00R C009 121.2(4) . . ?
C00T C00R H00R 119.4 . . ?
C00F C00S S001 121.5(3) . . ?
C00F C00S C00Q 122.3(4) . . ?
C00Q C00S S001 116.2(3) . . ?
C00K C00T C00R 119.4(4) . . ?
C00K C00T H00T 120.3 . . ?
C00R C00T H00T 120.3 . . ?
C00V C00U H00U 119.3 . . ?
C00V C00U C00Y 121.4(5) . . ?
C00Y C00U H00U 119.3 . . ?
C00I C00V C00U 120.6(4) . . ?
C00I C00V H00V 119.7 . . ?
C00U C00V H00V 119.7 . . ?
C00L C00W C00P 119.0(4) . . ?
C00L C00W H00W 120.5 . . ?
C00P C00W H00W 120.5 . . ?
O003 C00X H00D 109.6 . . ?
O003 C00X H00E 109.6 . . ?
O003 C00X C012 110.5(4) . . ?
H00D C00X H00E 108.1 . . ?
C012 C00X H00D 109.6 . . ?
C012 C00X H00E 109.6 . . ?
C00U C00Y C01B 121.2(5) . . ?
C015 C00Y C00U 117.7(5) . . ?
C015 C00Y C01B 121.1(5) . . ?
C00E C00Z N007 107.3(4) . . ?
C01A C00Z N007 130.9(5) . . ?
C01A C00Z C00E 121.7(5) . . ?
C00C C010 H010 119.5 . . ?
C017 C010 C00C 121.1(5) . . ?
C017 C010 H010 119.5 . . ?
C00C C011 H011 120.6 . . ?
C00C C011 C016 118.9(5) . . ?
C016 C011 H011 120.6 . . ?
C00X C012 H01A 109.5 . . ?
C00X C012 H01B 109.5 . . ?
C00X C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00I C013 H013 119.8 . . ?
C015 C013 C00I 120.4(5) . . ?
C015 C013 H013 119.8 . . ?
C00E C014 H014 121.4 . . ?
C00E C014 C018 117.2(5) . . ?
C018 C014 H014 121.4 . . ?
C00Y C015 C013 121.6(5) . . ?
C00Y C015 H015 119.2 . . ?
C013 C015 H015 119.2 . . ?
C011 C016 H016 119.5 . . ?
C019 C016 C011 121.1(5) . . ?
C019 C016 H016 119.5 . . ?
C010 C017 H017 119.6 . . ?
C019 C017 C010 120.7(5) . . ?
C019 C017 H017 119.6 . . ?
C014 C018 H018 119.6 . . ?
C014 C018 C01C 120.8(5) . . ?
C01C C018 H018 119.6 . . ?
C016 C019 C017 119.7(5) . . ?
C016 C019 H019 120.1 . . ?
C017 C019 H019 120.1 . . ?
C00Z C01A H01D 121.8 . . ?
C01C C01A C00Z 116.5(6) . . ?
C01C C01A H01D 121.8 . . ?
C00Y C01B H01E 109.5 . . ?
C00Y C01B H01F 109.5 . . ?
C00Y C01B H01G 109.5 . . ?
H01E C01B H01F 109.5 . . ?
H01E C01B H01G 109.5 . . ?
H01F C01B H01G 109.5 . . ?
C018 C01C H01H 118.8 . . ?
C01A C01C C018 122.4(5) . . ?
C01A C01C H01H 118.8 . . ?
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
S001 C00I 1.772(5) . ?
S001 C00S 1.778(4) . ?
S002 O005 1.432(3) . ?
S002 O006 1.428(3) . ?
S002 N007 1.674(4) . ?
S002 C00P 1.769(4) . ?
O003 C008 1.336(5) . ?
O003 C00X 1.474(5) . ?
O004 C008 1.200(5) . ?
N007 C00B 1.455(5) . ?
N007 C00Z 1.430(6) . ?
C008 C00A 1.517(5) . ?
C009 H009 0.9500 . ?
C009 C00O 1.408(6) . ?
C009 C00R 1.387(6) . ?
C00A H00A 1.0000 . ?
C00A C00D 1.515(6) . ?
C00A C00F 1.532(6) . ?
C00B C00D 1.488(6) . ?
C00B C00H 1.349(6) . ?
C00C C00F 1.489(5) . ?
C00C C010 1.389(6) . ?
C00C C011 1.397(6) . ?
C00D H00B 0.9900 . ?
C00D H00C 0.9900 . ?
C00E C00H 1.465(6) . ?
C00E C00Z 1.417(7) . ?
C00E C014 1.383(6) . ?
C00F C00S 1.342(6) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.381(6) . ?
C00G C00P 1.387(6) . ?
C00H C00Q 1.514(6) . ?
C00I C00V 1.380(6) . ?
C00I C013 1.392(6) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.395(7) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.382(6) . ?
C00K C00T 1.388(7) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.381(6) . ?
C00L C00W 1.371(6) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00O 1.396(6) . ?
C00O C00Q 1.523(6) . ?
C00P C00W 1.385(6) . ?
C00Q H00Q 1.0000 . ?
C00Q C00S 1.518(6) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.386(7) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00V 1.385(7) . ?
C00U C00Y 1.394(6) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00D 0.9900 . ?
C00X H00E 0.9900 . ?
C00X C012 1.503(6) . ?
C00Y C015 1.371(7) . ?
C00Y C01B 1.520(7) . ?
C00Z C01A 1.384(6) . ?
C010 H010 0.9500 . ?
C010 C017 1.374(6) . ?
C011 H011 0.9500 . ?
C011 C016 1.409(7) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H013 0.9500 . ?
C013 C015 1.392(7) . ?
C014 H014 0.9500 . ?
C014 C018 1.389(7) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C019 1.362(8) . ?
C017 H017 0.9500 . ?
C017 C019 1.363(8) . ?
C018 H018 0.9500 . ?
C018 C01C 1.409(8) . ?
C019 H019 0.9500 . ?
C01A H01D 0.9500 . ?
C01A C01C 1.379(8) . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01C H01H 0.9500 . ?
