#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:39:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160171.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_7160171
loop_
_publ_author_name
'Kaur, Ramandeep'
'Dilip, Haritha'
'Kirubakaran, Sivapriya'
'Babu, Srinivasarao Arulananda'
_publ_section_title
;
 Synthesis of biaryl-based carbazoles via C-H functionalization and
 exploration of their anticancer activities.
;
_journal_issue                   45
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8916
_journal_page_last               8944
_journal_paper_doi               10.1039/d4ob01392a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C31 H25 N3 O3 S'
_chemical_formula_sum            'C31 H27 N3 O3 S'
_chemical_formula_weight         521.61
_chemical_name_systematic        c31h27n3o3S
_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             2024-07-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-18 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.965(7)
_cell_angle_beta                 109.135(8)
_cell_angle_gamma                96.379(8)
_cell_formula_units_Z            2
_cell_length_a                   8.8101(9)
_cell_length_b                   12.3193(11)
_cell_length_c                   13.1329(10)
_cell_measurement_reflns_used    2255
_cell_measurement_temperature    273
_cell_measurement_theta_max      25.9230
_cell_measurement_theta_min      2.8690
_cell_volume                     1332.4(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  26.00   1.00   12.03    --   29.89  54.00  30.00   92
  2  ω     94.00 119.00   1.00   12.03    --   29.89  54.00-180.00   25
  3  ω    -69.00 114.00   1.00   12.03    --   29.89  54.00 -90.00  183
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374059000
_diffrn_orient_matrix_UB_12      -0.0483730000
_diffrn_orient_matrix_UB_13      0.0090188000
_diffrn_orient_matrix_UB_21      -0.0229772000
_diffrn_orient_matrix_UB_22      -0.0130878000
_diffrn_orient_matrix_UB_23      -0.0567083000
_diffrn_orient_matrix_UB_31      0.0739684000
_diffrn_orient_matrix_UB_32      0.0295820000
_diffrn_orient_matrix_UB_33      0.0002638000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10115
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.709
_diffrn_reflns_theta_min         2.788
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87595
_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            'dull brownish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         8214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0724P)²+0.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4088
_reflns_number_total             8214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01392a2.cif
_cod_data_source_block           rd319
_cod_depositor_comments          'Adding full bibliography for 7160171.cif.'
_cod_database_code               7160171
_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.
;
_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 Aromatic/amide H refined with riding coordinates:
 N005(H005), C00A(H00A), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I)
;
_olex2_submission_original_sample_id 'rd 319'
_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 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.862
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
S001 S -0.17128(8) 0.77089(6) 0.17426(5) 0.0624(2) Uani 1 1 d . . . . .
O002 O 0.25387(19) 0.76054(15) 0.90055(12) 0.0616(4) Uani 1 1 d . . . . .
N003 N 0.4029(2) 0.83888(16) 0.80915(14) 0.0490(4) Uani 1 1 d . . . . .
O004 O 0.0492(3) 0.60727(17) 0.20362(14) 0.0825(6) Uani 1 1 d . . . . .
N005 N 0.1187(2) 0.60749(15) 0.38559(14) 0.0519(5) Uani 1 1 d . . . . .
H005 H 0.108334 0.641577 0.441250 0.062 Uiso 1 1 calc R U . . .
N006 N 0.2159(2) 0.55984(16) 0.58751(16) 0.0572(5) Uani 1 1 d . . . . .
C007 C 0.3392(2) 0.85784(16) 0.62741(16) 0.0397(4) Uani 1 1 d . . . . .
O008 O 0.5160(2) 0.8244(2) 0.98910(15) 0.1012(8) Uani 1 1 d . . . . .
C009 C 0.2749(2) 0.82931(17) 0.70905(15) 0.0417(4) Uani 1 1 d . . . . .
C00A C 0.2398(2) 0.85305(16) 0.52059(16) 0.0418(5) Uani 1 1 d . . . . .
H00A H 0.283286 0.871213 0.467068 0.050 Uiso 1 1 calc R U . . .
C00B C 0.0746(2) 0.82088(17) 0.49418(16) 0.0421(5) Uani 1 1 d . . . . .
C00C C 0.5122(2) 0.89078(17) 0.68007(17) 0.0440(5) Uani 1 1 d . . . . .
C00D C -0.0353(2) 0.81561(17) 0.37990(16) 0.0434(5) Uani 1 1 d . . . . .
C00E C 0.0492(3) 0.6479(2) 0.29045(18) 0.0522(5) Uani 1 1 d . . . . .
C00F C 0.2056(2) 0.51774(18) 0.40676(18) 0.0478(5) Uani 1 1 d . . . . .
C00G C 0.2577(3) 0.49528(18) 0.51670(19) 0.0514(5) Uani 1 1 d . . . . .
C00H C -0.0343(3) 0.74525(19) 0.29573(16) 0.0487(5) Uani 1 1 d . . . . .
C00I C 0.0125(2) 0.79692(19) 0.57684(17) 0.0482(5) Uani 1 1 d . . . . .
H00I H -0.098960 0.778657 0.559100 0.058 Uiso 1 1 calc R U . . .
C00J C 0.1095(2) 0.79918(19) 0.68371(17) 0.0492(5) Uani 1 1 d . . . . .
H00J H 0.065310 0.781101 0.736944 0.059 Uiso 1 1 calc R U . . .
C00K C 0.5495(2) 0.87767(18) 0.78995(18) 0.0493(5) Uani 1 1 d . . . . .
C00L C 0.6346(3) 0.92908(19) 0.6402(2) 0.0549(6) Uani 1 1 d . . . . .
H00L H 0.610912 0.938596 0.567107 0.066 Uiso 1 1 calc R U . . .
C00M C -0.1507(3) 0.8890(2) 0.34406(19) 0.0569(6) Uani 1 1 d . . . . .
H00M H -0.169179 0.942099 0.389908 0.068 Uiso 1 1 calc R U . . .
C00N C 0.2420(3) 0.4538(2) 0.3314(2) 0.0587(6) Uani 1 1 d . . . . .
H00N H 0.205314 0.467024 0.258842 0.070 Uiso 1 1 calc R U . . .
C00O C 0.3996(3) 0.8081(2) 0.90931(19) 0.0601(6) Uani 1 1 d . . . . .
C00P C 0.3527(3) 0.40920(19) 0.5490(2) 0.0574(6) Uani 1 1 d . . . . .
C00Q C 0.2184(3) 0.7141(2) 0.99506(18) 0.0609(6) Uani 1 1 d . . . . .
C00R C 0.7913(3) 0.9526(2) 0.7111(2) 0.0640(7) Uani 1 1 d . . . . .
H00R H 0.874191 0.979307 0.686109 0.077 Uiso 1 1 calc R U . . .
C00S C 0.3351(3) 0.3681(2) 0.3644(2) 0.0661(7) Uani 1 1 d . . . . .
H00S H 0.359133 0.325140 0.312900 0.079 Uiso 1 1 calc R U . . .
C00T C 0.2672(3) 0.5400(2) 0.6905(2) 0.0668(7) Uani 1 1 d . . . . .
H00T H 0.238543 0.583434 0.739533 0.080 Uiso 1 1 calc R U . . .
C00U C 0.8258(3) 0.9366(2) 0.8194(2) 0.0686(7) Uani 1 1 d . . . . .
H00U H 0.932693 0.951661 0.865656 0.082 Uiso 1 1 calc R U . . .
C00V C -0.2313(3) 0.8736(2) 0.2360(2) 0.0629(6) Uani 1 1 d . . . . .
H00V H -0.310852 0.915081 0.199785 0.075 Uiso 1 1 calc R U . . .
C00W C 0.7070(3) 0.8990(2) 0.8612(2) 0.0634(7) Uani 1 1 d . . . . .
H00W H 0.731861 0.888534 0.934147 0.076 Uiso 1 1 calc R U . . .
C00X C 0.3907(3) 0.3467(2) 0.4695(3) 0.0677(7) Uani 1 1 d . . . . .
H00X H 0.454125 0.290747 0.489404 0.081 Uiso 1 1 calc R U . . .
C00Y C 0.3613(3) 0.4580(3) 0.7297(2) 0.0756(8) Uani 1 1 d . . . . .
H00Y H 0.394976 0.447526 0.802998 0.091 Uiso 1 1 calc R U . . .
C00Z C 0.4029(3) 0.3937(2) 0.6594(2) 0.0729(8) Uani 1 1 d . . . . .
H00Z H 0.465777 0.338575 0.684600 0.087 Uiso 1 1 calc R U . . .
C010 C 0.0420(3) 0.6713(3) 0.9481(2) 0.0885(10) Uani 1 1 d . . . . .
H01A H -0.018302 0.730676 0.923117 0.133 Uiso 1 1 calc R U . . .
H01B H 0.006596 0.638297 1.002470 0.133 Uiso 1 1 calc R U . . .
H01C H 0.024432 0.617476 0.888416 0.133 Uiso 1 1 calc R U . . .
C011 C 0.2514(5) 0.8035(4) 1.0835(3) 0.1331(17) Uani 1 1 d . . . . .
H01D H 0.365878 0.827693 1.112967 0.200 Uiso 1 1 calc R U . . .
H01E H 0.213646 0.776485 1.139423 0.200 Uiso 1 1 calc R U . . .
H01F H 0.195825 0.863835 1.055039 0.200 Uiso 1 1 calc R U . . .
C012 C 0.3159(5) 0.6225(4) 1.0279(3) 0.1238(16) Uani 1 1 d . . . . .
H01G H 0.299889 0.572596 0.965593 0.186 Uiso 1 1 calc R U . . .
H01H H 0.282002 0.584439 1.080402 0.186 Uiso 1 1 calc R U . . .
H01I H 0.428700 0.651556 1.059006 0.186 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
C00V S001 C00H 91.32(11) . . ?
C00O O002 C00Q 121.61(18) . . ?
C009 N003 C00K 107.55(16) . . ?
C00O N003 C009 129.10(18) . . ?
C00O N003 C00K 123.09(18) . . ?
C00E N005 H005 115.4 . . ?
C00E N005 C00F 129.20(19) . . ?
C00F N005 H005 115.4 . . ?
C00T N006 C00G 117.5(2) . . ?
C009 C007 C00C 106.94(17) . . ?
C00A C007 C009 120.88(18) . . ?
C00A C007 C00C 132.17(18) . . ?
C007 C009 N003 108.95(17) . . ?
C00J C009 N003 130.82(18) . . ?
C00J C009 C007 120.23(18) . . ?
C007 C00A H00A 120.4 . . ?
C007 C00A C00B 119.27(18) . . ?
C00B C00A H00A 120.4 . . ?
C00A C00B C00D 120.39(18) . . ?
C00A C00B C00I 118.95(18) . . ?
C00I C00B C00D 120.63(18) . . ?
C00K C00C C007 108.00(17) . . ?
C00L C00C C007 132.1(2) . . ?
C00L C00C C00K 119.9(2) . . ?
C00H C00D C00B 125.82(19) . . ?
C00H C00D C00M 111.35(19) . . ?
C00M C00D C00B 122.76(19) . . ?
O004 C00E N005 123.5(2) . . ?
O004 C00E C00H 120.6(2) . . ?
N005 C00E C00H 115.84(19) . . ?
N005 C00F C00G 114.44(18) . . ?
C00N C00F N005 125.6(2) . . ?
C00N C00F C00G 119.9(2) . . ?
N006 C00G C00F 117.5(2) . . ?
N006 C00G C00P 122.8(2) . . ?
C00F C00G C00P 119.7(2) . . ?
C00D C00H S001 111.72(17) . . ?
C00D C00H C00E 133.02(19) . . ?
C00E C00H S001 115.01(16) . . ?
C00B C00I H00I 118.6 . . ?
C00J C00I C00B 122.84(19) . . ?
C00J C00I H00I 118.6 . . ?
C009 C00J H00J 121.1 . . ?
C00I C00J C009 117.77(19) . . ?
C00I C00J H00J 121.1 . . ?
C00C C00K N003 108.50(18) . . ?
C00W C00K N003 129.9(2) . . ?
C00W C00K C00C 121.6(2) . . ?
C00C C00L H00L 120.6 . . ?
C00R C00L C00C 118.8(2) . . ?
C00R C00L H00L 120.6 . . ?
C00D C00M H00M 123.5 . . ?
C00V C00M C00D 113.0(2) . . ?
C00V C00M H00M 123.5 . . ?
C00F C00N H00N 120.1 . . ?
C00F C00N C00S 119.7(2) . . ?
C00S C00N H00N 120.1 . . ?
O002 C00O N003 110.45(19) . . ?
O008 C00O O002 127.2(2) . . ?
O008 C00O N003 122.4(2) . . ?
C00X C00P C00G 118.7(2) . . ?
C00Z C00P C00G 116.3(2) . . ?
C00Z C00P C00X 125.0(2) . . ?
C010 C00Q O002 102.59(18) . . ?
C011 C00Q O002 109.4(2) . . ?
C011 C00Q C010 111.7(3) . . ?
C012 C00Q O002 108.5(2) . . ?
C012 C00Q C010 110.5(3) . . ?
C012 C00Q C011 113.5(3) . . ?
C00L C00R H00R 119.9 . . ?
C00L C00R C00U 120.2(2) . . ?
C00U C00R H00R 119.9 . . ?
C00N C00S H00S 119.2 . . ?
C00X C00S C00N 121.6(2) . . ?
C00X C00S H00S 119.2 . . ?
N006 C00T H00T 118.1 . . ?
N006 C00T C00Y 123.8(3) . . ?
C00Y C00T H00T 118.1 . . ?
C00R C00U H00U 118.9 . . ?
C00W C00U C00R 122.3(2) . . ?
C00W C00U H00U 118.9 . . ?
S001 C00V H00V 123.7 . . ?
C00M C00V S001 112.64(18) . . ?
C00M C00V H00V 123.7 . . ?
C00K C00W H00W 121.4 . . ?
C00U C00W C00K 117.2(2) . . ?
C00U C00W H00W 121.4 . . ?
C00P C00X H00X 119.9 . . ?
C00S C00X C00P 120.3(2) . . ?
C00S C00X H00X 119.9 . . ?
C00T C00Y H00Y 120.6 . . ?
C00Z C00Y C00T 118.8(3) . . ?
C00Z C00Y H00Y 120.6 . . ?
C00P C00Z H00Z 119.6 . . ?
C00Y C00Z C00P 120.8(2) . . ?
C00Y C00Z H00Z 119.6 . . ?
C00Q C010 H01A 109.5 . . ?
C00Q C010 H01B 109.5 . . ?
C00Q C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Q C011 H01D 109.5 . . ?
C00Q C011 H01E 109.5 . . ?
C00Q C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00Q C012 H01G 109.5 . . ?
C00Q C012 H01H 109.5 . . ?
C00Q C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 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
S001 C00H 1.725(2) . ?
S001 C00V 1.692(3) . ?
O002 C00O 1.317(3) . ?
O002 C00Q 1.501(3) . ?
N003 C009 1.413(2) . ?
N003 C00K 1.431(3) . ?
N003 C00O 1.396(3) . ?
O004 C00E 1.221(3) . ?
N005 H005 0.8600 . ?
N005 C00E 1.347(3) . ?
N005 C00F 1.402(3) . ?
N006 C00G 1.359(3) . ?
N006 C00T 1.324(3) . ?
C007 C009 1.409(3) . ?
C007 C00A 1.383(3) . ?
C007 C00C 1.452(3) . ?
O008 C00O 1.191(3) . ?
C009 C00J 1.386(3) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.386(3) . ?
C00B C00D 1.489(3) . ?
C00B C00I 1.397(3) . ?
C00C C00K 1.393(3) . ?
C00C C00L 1.393(3) . ?
C00D C00H 1.372(3) . ?
C00D C00M 1.416(3) . ?
C00E C00H 1.484(3) . ?
C00F C00G 1.417(3) . ?
C00F C00N 1.374(3) . ?
C00G C00P 1.420(3) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.380(3) . ?
C00J H00J 0.9300 . ?
C00K C00W 1.383(3) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.378(3) . ?
C00M H00M 0.9300 . ?
C00M C00V 1.354(3) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.408(3) . ?
C00P C00X 1.413(4) . ?
C00P C00Z 1.400(4) . ?
C00Q C010 1.493(4) . ?
C00Q C011 1.490(4) . ?
C00Q C012 1.490(4) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.383(3) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.355(4) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.391(4) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.380(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.351(4) . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 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
N003 C009 C00J C00I -179.8(2) . . . . ?
N003 C00K C00W C00U -179.8(2) . . . . ?
O004 C00E C00H S001 16.8(3) . . . . ?
O004 C00E C00H C00D -169.4(2) . . . . ?
N005 C00E C00H S001 -161.42(17) . . . . ?
N005 C00E C00H C00D 12.3(4) . . . . ?
N005 C00F C00G N006 1.4(3) . . . . ?
N005 C00F C00G C00P -177.38(19) . . . . ?
N005 C00F C00N C00S 177.9(2) . . . . ?
N006 C00G C00P C00X -179.7(2) . . . . ?
N006 C00G C00P C00Z -0.3(3) . . . . ?
N006 C00T C00Y C00Z -0.4(4) . . . . ?
C007 C009 C00J C00I 0.9(3) . . . . ?
C007 C00A C00B C00D 179.66(18) . . . . ?
C007 C00A C00B C00I 1.7(3) . . . . ?
C007 C00C C00K N003 -1.1(2) . . . . ?
C007 C00C C00K C00W 177.8(2) . . . . ?
C007 C00C C00L C00R -179.0(2) . . . . ?
C009 N003 C00K C00C -0.4(2) . . . . ?
C009 N003 C00K C00W -179.2(2) . . . . ?
C009 N003 C00O O002 2.8(3) . . . . ?
C009 N003 C00O O008 -177.2(3) . . . . ?
C009 C007 C00A C00B 0.7(3) . . . . ?
C009 C007 C00C C00K 2.2(2) . . . . ?
C009 C007 C00C C00L -178.3(2) . . . . ?
C00A C007 C009 N003 178.51(18) . . . . ?
C00A C007 C009 C00J -2.0(3) . . . . ?
C00A C007 C00C C00K -179.0(2) . . . . ?
C00A C007 C00C C00L 0.5(4) . . . . ?
C00A C00B C00D C00H 65.4(3) . . . . ?
C00A C00B C00D C00M -111.2(2) . . . . ?
C00A C00B C00I C00J -2.9(3) . . . . ?
C00B C00D C00H S001 -175.98(16) . . . . ?
C00B C00D C00H C00E 10.1(4) . . . . ?
C00B C00D C00M C00V 176.4(2) . . . . ?
C00B C00I C00J C009 1.6(3) . . . . ?
C00C C007 C009 N003 -2.5(2) . . . . ?
C00C C007 C009 C00J 176.92(19) . . . . ?
C00C C007 C00A C00B -177.9(2) . . . . ?
C00C C00K C00W C00U 1.6(4) . . . . ?
C00C C00L C00R C00U 1.0(4) . . . . ?
C00D C00B C00I C00J 179.1(2) . . . . ?
C00D C00M C00V S001 0.0(3) . . . . ?
C00E N005 C00F C00G -177.9(2) . . . . ?
C00E N005 C00F C00N 2.4(4) . . . . ?
C00F N005 C00E O004 2.0(4) . . . . ?
C00F N005 C00E C00H -179.8(2) . . . . ?
C00F C00G C00P C00X -0.9(3) . . . . ?
C00F C00G C00P C00Z 178.5(2) . . . . ?
C00F C00N C00S C00X -0.1(4) . . . . ?
C00G N006 C00T C00Y 0.4(4) . . . . ?
C00G C00F C00N C00S -1.8(3) . . . . ?
C00G C00P C00X C00S -1.0(4) . . . . ?
C00G C00P C00Z C00Y 0.3(4) . . . . ?
C00H S001 C00V C00M 0.4(2) . . . . ?
C00H C00D C00M C00V -0.6(3) . . . . ?
C00I C00B C00D C00H -116.6(2) . . . . ?
C00I C00B C00D C00M 66.8(3) . . . . ?
C00K N003 C009 C007 1.9(2) . . . . ?
C00K N003 C009 C00J -177.5(2) . . . . ?
C00K N003 C00O O002 -170.6(2) . . . . ?
C00K N003 C00O O008 9.4(4) . . . . ?
C00K C00C C00L C00R 0.4(3) . . . . ?
C00L C00C C00K N003 179.4(2) . . . . ?
C00L C00C C00K C00W -1.8(3) . . . . ?
C00L C00R C00U C00W -1.2(4) . . . . ?
C00M C00D C00H S001 0.9(2) . . . . ?
C00M C00D C00H C00E -173.0(2) . . . . ?
C00N C00F C00G N006 -178.9(2) . . . . ?
C00N C00F C00G C00P 2.3(3) . . . . ?
C00N C00S C00X C00P 1.5(4) . . . . ?
C00O O002 C00Q C010 179.3(2) . . . . ?
C00O O002 C00Q C011 60.6(3) . . . . ?
C00O O002 C00Q C012 -63.7(3) . . . . ?
C00O N003 C009 C007 -172.3(2) . . . . ?
C00O N003 C009 C00J 8.3(4) . . . . ?
C00O N003 C00K C00C 174.2(2) . . . . ?
C00O N003 C00K C00W -4.6(4) . . . . ?
C00Q O002 C00O N003 176.85(19) . . . . ?
C00Q O002 C00O O008 -3.1(4) . . . . ?
C00R C00U C00W C00K -0.1(4) . . . . ?
C00T N006 C00G C00F -178.8(2) . . . . ?
C00T N006 C00G C00P -0.1(3) . . . . ?
C00T C00Y C00Z C00P 0.1(4) . . . . ?
C00V S001 C00H C00D -0.78(18) . . . . ?
C00V S001 C00H C00E 174.31(18) . . . . ?
C00X C00P C00Z C00Y 179.7(3) . . . . ?
C00Z C00P C00X C00S 179.7(2) . . . . ?
