#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157821.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_7157821
loop_
_publ_author_name
'Prusty, Namrata'
'Kinthada, Lakshmana K.'
'Meena, Rohit'
'Chebolu, Rajesh'
'Ravikumar, Ponneri Chandrababu'
_publ_section_title
;
 Bismuth(iii)-catalyzed regioselective alkylation of tetrahydroquinolines
 and indolines towards the synthesis of bioactive core-biaryl oxindoles
 and CYP19 inhibitors.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              891
_journal_page_last               905
_journal_paper_doi               10.1039/d0ob02385j
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C22 H21 N O2 S'
_chemical_formula_sum            'C23.5 H22.5 N1.5 O3.5 S'
_chemical_formula_weight         413.99
_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             2020-10-27
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2020-11-02 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                86.787(2)
_cell_angle_beta                 70.290(2)
_cell_angle_gamma                89.647(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5475(3)
_cell_length_b                   11.5869(3)
_cell_length_c                   16.7480(3)
_cell_measurement_reflns_used    21469
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.4610
_cell_measurement_theta_min      3.8120
_cell_volume                     2106.08(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -17.00   0.50    3.66    --  -38.50 150.00 -39.00  174
  2  ω    -85.00  -3.00   0.50    3.66    --  -38.50 122.00 158.00  164
  3  ω     25.00  98.00   0.50    3.66    --   48.56-122.00  77.00  146
  4  ω     39.00 116.00   0.50    3.66    --   48.56-150.00 -84.00  154
  5  ω     41.00 110.00   0.50    3.66    --  106.21-122.00  77.00  138
  6  ω     83.00 166.00   0.50    3.66    --  106.21 150.00 -39.00  166
  7  ω     99.00 172.00   0.50    3.66    --  106.21 122.00 158.00  146
  8  ω    -42.00  28.00   0.50    3.66    --  -38.50  37.00  60.00  140
  9  ω    -42.00  28.00   0.50    3.66    --  -38.50  37.00 120.00  140
 10  ω   -105.00 -35.00   0.50    3.66    --  -38.50 -37.00 -90.00  140
 11  ω     37.00 112.00   0.50    3.66    --   48.56  57.00-180.00  150
 12  ω     37.00 112.00   0.50    3.66    --   48.56  57.00 -90.00  150
 13  ω     45.00 115.00   0.50    3.66    --   48.56  37.00-180.00  140
 14  ω     42.00 111.00   0.50    3.66    --  106.21 -45.00   0.00  138
 15  ω     38.00 110.00   0.50    3.66    --  106.21 -30.00 -90.00  144
 16  ω     38.00 110.00   0.50    3.66    --  106.21 -30.00  60.00  144
 17  ω     37.00 109.00   0.50    3.66    --  106.21-111.00   0.00  144
 18  ω    102.00 171.00   0.50    3.66    --  106.21  45.00-180.00  138
 19  ω     42.00 130.00   0.50    3.66    --  106.21 -77.00   0.00  176
 20  ω     38.00 106.00   0.50    3.66    --  106.21 -94.00  60.00  136
 21  ω     38.00 114.00   0.50    3.66    --  106.21 -15.00 120.00  152
 22  ω     42.00 111.00   0.50    3.66    --  106.21 -45.00-180.00  138
 23  ω    103.00 171.00   0.50    3.66    --  106.21  77.00-150.00  136
 24  ω    104.00 176.00   0.50    3.66    --  106.21 111.00 -60.00  144
 25  ω     58.00  84.00   0.50    3.66    --  106.21 -94.00 -90.00   52
 26  ω     47.00 114.00   0.50    3.66    --  106.21 -15.00-120.00  134
 27  ω     69.00 119.00   0.50    3.66    --  106.21 -61.00  60.00  100
 28  ω    106.00 165.00   0.50    3.66    --  106.21  77.00  60.00  118
 29  ω     57.00 106.00   0.50    3.66    --  106.21 -94.00   0.00   98
 30  ω     47.00  93.00   0.50    3.66    --  106.21-111.00 150.00   92
 31  ω    103.00 167.00   0.50    3.66    --  106.21  15.00 -90.00  128
 32  ω    113.00 175.00   0.50    3.66    --  106.21 111.00 -90.00  124
 33  ω     72.00 109.00   0.50    3.66    --  106.21-111.00-120.00   74
 34  ω     41.00 106.00   0.50    3.66    --  106.21 -94.00-120.00  130
 35  ω     74.00 103.00   0.50    3.66    --  106.21 -94.00 120.00   58
 36  ω     64.00 113.00   0.50    3.66    --  106.21 -61.00-150.00   98
 37  ω    141.00 171.00   0.50    3.66    --  106.21  45.00  90.00   60
 38  ω     74.00  99.00   0.50    3.66    --  106.21-150.00 -84.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0570922000
_diffrn_orient_matrix_UB_12      -0.1092685000
_diffrn_orient_matrix_UB_13      -0.0453052000
_diffrn_orient_matrix_UB_21      -0.0378567000
_diffrn_orient_matrix_UB_22      -0.0694762000
_diffrn_orient_matrix_UB_23      0.0862386000
_diffrn_orient_matrix_UB_31      -0.1240726000
_diffrn_orient_matrix_UB_32      -0.0311439000
_diffrn_orient_matrix_UB_33      -0.0094334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28843
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.821
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0996
_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)+(0.1570P)²+4.0003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.2693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6925
_reflns_number_total             7581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02385j5.cif
_cod_data_source_block           pcr-np-231
_cod_depositor_comments
;
Adding full bibliography for 7157820--7157821.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C47 H45 N3 O7 S2'
_cod_original_formula_weight         827.98
_cod_original_formula_moiety         '2(C22 H21 N O2 S)'
_cod_original_formula_units_Z            2
_cod_database_code               7157821
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C59 H59 N59 O59 S59 '
_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.
;
_diffrn_oxdiff_digest_frames
;
01b7b3a3fd3baef4154724fdf772ba3dcd00028c42c
;
_diffrn_oxdiff_digest_hkl
;
01c2a4c05cbe2fd299b17abaad833259f2c4a3
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Rigid body (RIGU) restrains
 C01I, C01K, C01J, C00U, C016, C01G
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Ternary CH refined with riding coordinates:
 C00J(H00J), C00M(H00M)
3.b Secondary CH2 refined with riding coordinates:
 C00V(H00D,H00F), C010(H01E,H01F), C014(H01K,H01L), C017(H01A,H01B)
3.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00W(H00W), C00X(H00X), C00Z(H00Z), C012(H012), C013(H013),
 C015(H015), C016(H016), C018(H018), C019(H019), C01B(H01M), C01C(H01C),
 C01D(H01D), C01E(H01N), C01F(H01O), C01G(H01P), C01H(H01H), C01I(H01Q),
 C01J(H01R), C01K(H01S)
3.d Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C), C011(H01G,H01I,H01J)
;
_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 3.532
_oxdiff_exptl_absorpt_empirical_full_min 0.276
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 0.65853(8) 0.61494(8) 0.90013(6) 0.0367(3) Uani 1 1 d . . . . .
S002 S 0.42547(9) 1.11985(8) 0.90770(5) 0.0365(3) Uani 1 1 d . . . . .
O003 O 0.7224(3) 0.7193(2) 0.86021(18) 0.0443(7) Uani 1 1 d . . . . .
O004 O 0.5283(3) 1.1229(3) 0.93650(18) 0.0445(7) Uani 1 1 d . . . . .
O005 O 0.5268(2) 0.6130(3) 0.92888(18) 0.0467(7) Uani 1 1 d . . . . .
O006 O 0.3921(3) 1.2235(3) 0.87062(18) 0.0477(7) Uani 1 1 d . . . . .
N007 N 0.7021(3) 0.5138(3) 0.83218(19) 0.0368(7) Uani 1 1 d . . . . .
N008 N 0.4565(3) 1.0229(3) 0.83649(18) 0.0381(8) Uani 1 1 d . . . . .
C00A C 0.3757(3) 0.9985(3) 0.7906(2) 0.0329(8) Uani 1 1 d . . . . .
C00B C 1.0596(3) 0.4071(3) 0.7001(2) 0.0310(7) Uani 1 1 d . . . . .
C00D C 0.2427(4) 0.9114(3) 0.6955(2) 0.0351(8) Uani 1 1 d . . . . .
C00E C 0.9300(3) 0.5644(3) 0.7690(2) 0.0319(7) Uani 1 1 d . . . . .
H00E H 0.921345 0.640283 0.785229 0.038 Uiso 1 1 calc R . . . .
C00F C 0.8292(3) 0.4911(3) 0.7887(2) 0.0303(7) Uani 1 1 d . . . . .
C00G C 0.2905(4) 1.0686(3) 0.7712(2) 0.0345(8) Uani 1 1 d . . . . .
H00G H 0.277108 1.143469 0.789197 0.041 Uiso 1 1 calc R . . . .
C00H C 1.1981(3) 0.3390(3) 0.5599(2) 0.0346(8) Uani 1 1 d . . . . .
C00I C 1.0454(3) 0.5210(3) 0.7237(2) 0.0320(7) Uani 1 1 d . . . . .
H00I H 1.114193 0.569388 0.709106 0.038 Uiso 1 1 calc R . . . .
C00J C 0.1709(4) 0.8595(3) 0.6444(2) 0.0386(9) Uani 1 1 d . . . . .
H00J H 0.141666 0.783394 0.672235 0.046 Uiso 1 1 calc R . . . .
C00K C 0.2254(4) 1.0225(3) 0.7234(2) 0.0326(8) Uani 1 1 d . . . . .
H00K H 0.167735 1.068529 0.709645 0.039 Uiso 1 1 calc R . . . .
C00L C 0.8411(3) 0.3769(3) 0.7647(2) 0.0362(8) Uani 1 1 d . . . . .
C00M C 1.1853(3) 0.3578(3) 0.6510(2) 0.0352(8) Uani 1 1 d . . . . .
H00M H 1.187276 0.280643 0.677567 0.042 Uiso 1 1 calc R . . . .
C00N C 0.3335(4) 0.8449(3) 0.7140(2) 0.0412(9) Uani 1 1 d . . . . .
H00N H 0.350340 0.771383 0.693731 0.049 Uiso 1 1 calc R . . . .
C00O C 0.9569(4) 0.3360(3) 0.7201(2) 0.0389(9) Uani 1 1 d . . . . .
H00O H 0.965369 0.260204 0.703525 0.047 Uiso 1 1 calc R . . . .
C00P C 1.2899(3) 0.4258(3) 0.6625(2) 0.0355(8) Uani 1 1 d . . . . .
C00Q C 1.1437(3) 0.4106(3) 0.5135(2) 0.0381(8) Uani 1 1 d . . . . .
H00Q H 1.098248 0.473259 0.539034 0.046 Uiso 1 1 calc R . . . .
C00R C 0.2538(4) 0.8368(3) 0.5541(2) 0.0368(8) Uani 1 1 d . . . . .
C00S C 0.7074(4) 0.5727(4) 0.9858(2) 0.0383(8) Uani 1 1 d . . . . .
H00A H 0.795660 0.570184 0.966549 0.057 Uiso 1 1 calc GR . . . .
H00B H 0.674081 0.497512 1.008658 0.057 Uiso 1 1 calc GR . . . .
H00C H 0.679351 0.627378 1.029066 0.057 Uiso 1 1 calc GR . . . .
C00T C 0.3973(4) 0.8875(4) 0.7617(2) 0.0402(9) Uani 1 1 d . . . . .
C00U C 0.0576(5) 0.9268(4) 0.6488(4) 0.0577(7) Uani 1 1 d . U . . .
C00V C 0.6365(4) 0.3995(4) 0.8567(3) 0.0427(9) Uani 1 1 d . . . . .
H00D H 0.554682 0.403798 0.852703 0.051 Uiso 1 1 calc R . . . .
H00F H 0.629826 0.373342 0.914171 0.051 Uiso 1 1 calc R . . . .
C00W C 1.3663(4) 0.4992(4) 0.5993(3) 0.0454(10) Uani 1 1 d . . . . .
H00W H 1.355554 0.507574 0.546763 0.054 Uiso 1 1 calc R . . . .
C00X C 0.3516(4) 0.9098(4) 0.5075(3) 0.0424(9) Uani 1 1 d . . . . .
H00X H 0.366587 0.976449 0.531107 0.051 Uiso 1 1 calc R . . . .
C00Z C 1.1555(4) 0.3909(4) 0.4304(3) 0.0457(10) Uani 1 1 d . . . . .
H00Z H 1.119614 0.440992 0.400405 0.055 Uiso 1 1 calc R . . . .
C010 C 0.5054(4) 0.9095(4) 0.8572(3) 0.0464(11) Uani 1 1 d . . . . .
H01E H 0.455329 0.877915 0.912960 0.056 Uiso 1 1 calc R . . . .
H01F H 0.589526 0.918010 0.855850 0.056 Uiso 1 1 calc R . . . .
C011 C 0.2971(4) 1.0691(4) 0.9925(2) 0.0405(9) Uani 1 1 d . . . . .
H01G H 0.315018 0.995359 1.014377 0.061 Uiso 1 1 calc GR . . . .
H01I H 0.228381 1.061131 0.973101 0.061 Uiso 1 1 calc GR . . . .
H01J H 0.277447 1.122996 1.036481 0.061 Uiso 1 1 calc GR . . . .
C012 C 1.4607(4) 0.5614(4) 0.6142(3) 0.0564(12) Uani 1 1 d . . . . .
H012 H 1.512307 0.610856 0.571509 0.068 Uiso 1 1 calc R . . . .
C013 C 1.2672(5) 0.2465(4) 0.5192(3) 0.0507(11) Uani 1 1 d . . . . .
H013 H 1.306512 0.198581 0.548210 0.061 Uiso 1 1 calc R . . . .
C014 C 0.4988(5) 0.8331(4) 0.7890(3) 0.0526(12) Uani 1 1 d . . . . .
H01K H 0.477809 0.754022 0.811311 0.063 Uiso 1 1 calc R . . . .
H01L H 0.576162 0.834081 0.742093 0.063 Uiso 1 1 calc R . . . .
C015 C 0.4266(4) 0.8848(4) 0.4269(3) 0.0458(10) Uani 1 1 d . . . . .
H015 H 0.491074 0.935006 0.396913 0.055 Uiso 1 1 calc R . . . .
C016 C 0.0554(5) 1.0115(4) 0.5879(4) 0.0609(8) Uani 1 1 d . U . . .
H016 H 0.125067 1.026189 0.540358 0.073 Uiso 1 1 calc R . . . .
C017 C 0.7178(4) 0.3194(4) 0.7921(3) 0.0487(11) Uani 1 1 d . . . . .
H01A H 0.720046 0.242774 0.818063 0.058 Uiso 1 1 calc R . . . .
H01B H 0.688876 0.313154 0.744493 0.058 Uiso 1 1 calc R . . . .
C018 C 1.2217(4) 0.2955(4) 0.3913(3) 0.0529(11) Uani 1 1 d . . . . .
H018 H 1.227854 0.279637 0.336235 0.063 Uiso 1 1 calc R . . . .
C019 C 1.2779(6) 0.2252(4) 0.4371(3) 0.0638(14) Uani 1 1 d . . . . .
H019 H 1.323625 0.162545 0.411685 0.077 Uiso 1 1 calc R . . . .
C01B C 0.2327(6) 0.7380(4) 0.5162(3) 0.0562(13) Uani 1 1 d . . . . .
H01M H 0.166454 0.689139 0.545232 0.067 Uiso 1 1 calc R . . . .
C01C C 1.3079(5) 0.4167(4) 0.7414(3) 0.0549(12) Uani 1 1 d . . . . .
H01C H 1.257046 0.367451 0.784590 0.066 Uiso 1 1 calc R . . . .
C01D C 1.4761(4) 0.5486(4) 0.6922(4) 0.0565(12) Uani 1 1 d . . . . .
H01D H 1.539850 0.588051 0.701498 0.068 Uiso 1 1 calc R . . . .
C01E C 0.3093(7) 0.7124(4) 0.4363(3) 0.0676(16) Uani 1 1 d . . . . .
H01N H 0.295474 0.645108 0.412796 0.081 Uiso 1 1 calc R . . . .
C01F C 0.4068(5) 0.7857(5) 0.3902(3) 0.0591(13) Uani 1 1 d . . . . .
H01O H 0.457589 0.768681 0.336049 0.071 Uiso 1 1 calc R . . . .
C01G C -0.0516(5) 1.0754(5) 0.5977(4) 0.0646(8) Uani 1 1 d . U . . .
H01P H -0.053266 1.133111 0.557239 0.078 Uiso 1 1 calc R . . . .
C01H C 1.3982(5) 0.4783(5) 0.7564(4) 0.0654(14) Uani 1 1 d . . . . .
H01H H 1.406933 0.472713 0.809726 0.078 Uiso 1 1 calc R . . . .
C01I C -0.1562(6) 1.0510(5) 0.6696(4) 0.0711(10) Uani 1 1 d . U . . .
H01Q H -0.228162 1.091530 0.675554 0.085 Uiso 1 1 calc R . . . .
C01J C -0.0472(6) 0.9083(6) 0.7201(5) 0.0796(13) Uani 1 1 d . U . . .
H01R H -0.046921 0.853415 0.762726 0.096 Uiso 1 1 calc R . . . .
C01K C -0.1544(7) 0.9734(7) 0.7277(5) 0.0899(16) Uani 1 1 d . U . . .
H01S H -0.224543 0.960019 0.775145 0.108 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O003 S001 O005 118.78(17) . . ?
O003 S001 N007 107.85(17) . . ?
O003 S001 C00S 108.30(19) . . ?
O005 S001 N007 105.90(18) . . ?
O005 S001 C00S 108.85(19) . . ?
N007 S001 C00S 106.53(17) . . ?
O004 S002 O006 118.93(19) . . ?
O004 S002 N008 106.17(17) . . ?
O004 S002 C011 108.38(18) . . ?
O006 S002 N008 107.49(16) . . ?
O006 S002 C011 108.3(2) . . ?
N008 S002 C011 107.05(19) . . ?
C00F N007 S001 122.0(3) . . ?
C00F N007 C00V 107.2(3) . . ?
C00V N007 S001 117.3(2) . . ?
C00A N008 S002 122.4(2) . . ?
C00A N008 C010 106.8(3) . . ?
C010 N008 S002 117.8(2) . . ?
C00G C00A N008 129.6(3) . . ?
C00G C00A C00T 121.0(3) . . ?
C00T C00A N008 109.3(3) . . ?
C00I C00B C00M 122.3(3) . . ?
C00O C00B C00I 119.2(3) . . ?
C00O C00B C00M 118.5(3) . . ?
C00K C00D C00J 123.5(3) . . ?
C00K C00D C00N 117.6(3) . . ?
C00N C00D C00J 118.9(3) . . ?
C00F C00E C00I 117.9(3) . . ?
C00E C00F N007 129.2(3) . . ?
C00E C00F C00L 121.5(3) . . ?
C00L C00F N007 109.2(3) . . ?
C00A C00G C00K 117.4(3) . . ?
C00Q C00H C00M 122.7(3) . . ?
C00Q C00H C013 117.7(4) . . ?
C013 C00H C00M 119.6(3) . . ?
C00B C00I C00E 121.5(3) . . ?
C00D C00J C00R 111.8(3) . . ?
C00U C00J C00D 112.3(3) . . ?
C00U C00J C00R 114.2(3) . . ?
C00D C00K C00G 122.9(3) . . ?
C00F C00L C017 109.9(3) . . ?
C00O C00L C00F 119.4(3) . . ?
C00O C00L C017 130.7(4) . . ?
C00H C00M C00B 111.9(3) . . ?
C00H C00M C00P 115.0(3) . . ?
C00P C00M C00B 111.8(3) . . ?
C00T C00N C00D 120.5(3) . . ?
C00B C00O C00L 120.4(3) . . ?
C00W C00P C00M 122.7(4) . . ?
C00W C00P C01C 118.2(4) . . ?
C01C C00P C00M 119.0(4) . . ?
C00Z C00Q C00H 121.7(4) . . ?
C00X C00R C00J 122.8(3) . . ?
C00X C00R C01B 117.9(4) . . ?
C01B C00R C00J 119.2(4) . . ?
C00A C00T C014 109.5(3) . . ?
C00N C00T C00A 120.5(3) . . ?
C00N C00T C014 130.0(4) . . ?
C016 C00U C00J 122.8(5) . . ?
C016 C00U C01J 118.6(5) . . ?
C01J C00U C00J 118.4(5) . . ?
N007 C00V C017 103.5(3) . . ?
C00P C00W C012 120.2(4) . . ?
C015 C00X C00R 121.2(4) . . ?
C00Q C00Z C018 119.9(4) . . ?
N008 C010 C014 104.5(3) . . ?
C01D C012 C00W 119.6(5) . . ?
C019 C013 C00H 121.0(4) . . ?
C010 C014 C00T 102.8(3) . . ?
C00X C015 C01F 120.7(5) . . ?
C00U C016 C01G 120.2(6) . . ?
C00L C017 C00V 103.5(3) . . ?
C019 C018 C00Z 118.3(4) . . ?
C013 C019 C018 121.3(4) . . ?
C01E C01B C00R 120.6(5) . . ?
C01H C01C C00P 121.7(5) . . ?
C01H C01D C012 120.7(5) . . ?
C01B C01E C01F 121.0(4) . . ?
C015 C01F C01E 118.5(5) . . ?
C016 C01G C01I 119.0(6) . . ?
C01C C01H C01D 119.5(5) . . ?
C01K C01I C01G 121.3(6) . . ?
C00U C01J C01K 119.9(7) . . ?
C01I C01K C01J 121.0(7) . . ?
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 O003 1.429(3) . ?
S001 O005 1.432(3) . ?
S001 N007 1.636(3) . ?
S001 C00S 1.756(4) . ?
S002 O004 1.426(3) . ?
S002 O006 1.431(3) . ?
S002 N008 1.634(3) . ?
S002 C011 1.748(4) . ?
N007 C00F 1.432(4) . ?
N007 C00V 1.497(6) . ?
N008 C00A 1.433(4) . ?
N008 C010 1.495(5) . ?
C00A C00G 1.382(5) . ?
C00A C00T 1.391(5) . ?
C00B C00I 1.392(5) . ?
C00B C00M 1.532(5) . ?
C00B C00O 1.382(6) . ?
C00D C00J 1.525(5) . ?
C00D C00K 1.384(5) . ?
C00D C00N 1.404(5) . ?
C00E C00F 1.380(5) . ?
C00E C00I 1.399(5) . ?
C00F C00L 1.396(5) . ?
C00G C00K 1.397(5) . ?
C00H C00M 1.510(5) . ?
C00H C00Q 1.391(5) . ?
C00H C013 1.398(5) . ?
C00J C00R 1.528(6) . ?
C00J C00U 1.501(6) . ?
C00L C00O 1.389(5) . ?
C00L C017 1.490(6) . ?
C00M C00P 1.518(6) . ?
C00N C00T 1.367(6) . ?
C00P C00W 1.378(6) . ?
C00P C01C 1.404(6) . ?
C00Q C00Z 1.384(6) . ?
C00R C00X 1.394(6) . ?
C00R C01B 1.401(5) . ?
C00T C014 1.516(5) . ?
C00U C016 1.381(8) . ?
C00U C01J 1.392(9) . ?
C00V C017 1.527(5) . ?
C00W C012 1.407(7) . ?
C00X C015 1.382(6) . ?
C00Z C018 1.403(6) . ?
C010 C014 1.505(6) . ?
C012 C01D 1.377(8) . ?
C013 C019 1.376(7) . ?
C015 C01F 1.388(6) . ?
C016 C01G 1.403(7) . ?
C018 C019 1.389(7) . ?
C01B C01E 1.381(8) . ?
C01C C01H 1.366(7) . ?
C01D C01H 1.374(8) . ?
C01E C01F 1.392(8) . ?
C01G C01I 1.405(9) . ?
C01I C01K 1.292(10) . ?
C01J C01K 1.418(8) . ?
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 0.000 -0.644 0.000 383.5 126.6 ?
