#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:39:26 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/88/4038804.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_4038804
loop_
_publ_author_name
'Deng, Qingsong'
'Yu, Aimin'
'Zhou, Jie'
'Cao, Qin'
'Meng, Xiangtai'
_publ_section_title
;
 Construction of Benzothiophene or
 Benzothiopheno[2,3-e]azepinedione Derivatives via Three-Component
 Domino or One-Pot Sequences.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12270
_journal_page_last               12283
_journal_paper_doi               10.1021/acs.joc.0c01505
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C24 H17 N O3 S'
_chemical_formula_sum            'C24 H17 N O3 S'
_chemical_formula_weight         399.44
_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             2019-02-27
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_cell_angle_alpha                99.201(2)
_cell_angle_beta                 111.404(2)
_cell_angle_gamma                102.937(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6034(2)
_cell_length_b                   10.0317(2)
_cell_length_c                   12.4075(2)
_cell_measurement_reflns_used    5510
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.7570
_cell_measurement_theta_min      3.9620
_cell_volume                     1045.48(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_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     20.00  56.00   0.50    0.05    --   43.80 -53.00 -39.00   72
  2  ω     78.00 133.00   0.50    0.09    --  111.75 -53.00 -39.00  110
  3  ω     77.00 103.00   0.50    0.09    --  111.75 -94.00 -90.00   52
  4  ω     96.00 121.00   0.50    0.09    --  111.75-125.00 -30.00   50
  5  ω     72.00 123.00   0.50    0.05    --   43.80-178.00  30.00  102
  6  ω     68.00 103.00   0.50    0.09    --  111.75 -94.00  90.00   70
  7  ω     92.00 133.00   0.50    0.09    --  111.75 -45.00  90.00   82
  8  ω     90.00 173.00   0.50    0.09    --  111.75  45.00  30.00  166
  9  ω    153.00 178.00   0.50    0.09    --  111.75 125.00  30.00   50
 10  ω     84.00 117.00   0.50    0.05    --   43.80  53.00 104.00   66
 11  ω     92.00 133.00   0.50    0.09    --  111.75 125.00  30.00   82
 12  ω     91.00 177.00   0.50    0.09    --  111.75  53.00 104.00  172
 13  ω     92.00 158.00   0.50    0.09    --  111.75 125.00 -90.00  132
 14  ω     94.00 157.00   0.50    0.09    --  111.75  45.00-180.00  126
 15  ω     89.00 125.00   0.50    0.09    --  111.75  30.00-120.00   72
 16  ω     41.00  72.00   0.50    0.09    --  111.75 -53.00 -39.00   62
 17  ω     40.00 135.00   0.50    0.09    --  111.75 -77.00 -30.00  190
 18  ω     56.00 118.00   0.50    0.09    --  111.75-125.00-180.00  124
 19  ω     38.00  69.00   0.50    0.09    --  111.75 -94.00 -90.00   62
 20  ω     59.00  85.00   0.50    0.09    --  111.75-125.00 -30.00   52
 21  ω    -30.00  14.00   0.50    0.05    --   43.80 -53.00 -39.00   88
 22  ω     23.00  55.00   0.50    0.05    --   43.80  53.00 104.00   64
 23  ω     -7.00  27.00   0.50    0.05    --  -43.80  53.00 104.00   68
 24  ω    -70.00 -28.00   0.50    0.05    --  -43.80 -53.00 -39.00   84
 25  ω    -88.00 -63.00   0.50    0.09    --  -90.25  53.00 104.00   50
 26  ω    -85.00 -22.00   0.50    0.09    --  -90.25 125.00 120.00  126
 27  ω   -112.00 -14.00   0.50    0.09    --  -90.25  45.00 -60.00  196
 28  ω    -60.00 -22.00   0.50    0.09    --  -90.25 125.00-180.00   76
 29  ω    -95.00 -70.00   0.50    0.09    --  -90.25 125.00-180.00   50
 30  ω   -161.00-136.00   0.50    0.09    --  -90.25 -53.00 -39.00   50
 31  ω   -120.00 -72.00   0.50    0.09    --  -90.25 -53.00 -39.00   96
 32  ω   -117.00 -79.00   0.50    0.05    --  -43.80 -53.00 -39.00   76
 33  ω   -118.00 -88.00   0.50    0.09    --  -90.25 -94.00-180.00   60
 34  ω    -94.00 -39.00   0.50    0.05    --  -43.80-178.00 -30.00  110
 35  ω     63.00 101.00   0.50    0.05    --   43.80 178.00-120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0945250000
_diffrn_orient_matrix_UB_12      0.0221448000
_diffrn_orient_matrix_UB_13      0.0747784000
_diffrn_orient_matrix_UB_21      0.0933295000
_diffrn_orient_matrix_UB_22      0.1591850000
_diffrn_orient_matrix_UB_23      0.0473789000
_diffrn_orient_matrix_UB_31      -0.1230199000
_diffrn_orient_matrix_UB_32      0.0298707000
_diffrn_orient_matrix_UB_33      -0.1063287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0462
_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       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.970
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0439
_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)+(0.0472P)²+0.6647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3353
_reflns_number_total             3723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01505_si_002.cif
_cod_data_source_block           hubu-zmh-wy-2-20190227
_cod_depositor_comments
'Adding full bibliography for 4038801--4038807.cif.'
_cod_database_code               4038804
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'c h o n'
_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_ac3_digest_frames
;
01a4ad310251bf4b2808aa068ddbf79444000725762
;
_diffrn_oxdiff_ac3_digest_hkl
;
01fa65913f7e5e31a967ced14008e6ef8dbe03
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C5(H5), C9(H9), C10(H10), C24(H24), C12(H12),
 C11(H11), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C)
;
_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 2.162
_oxdiff_exptl_absorpt_empirical_full_min 0.465
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 0.16680(6) 0.44568(7) 0.00978(4) 0.04139(19) Uani 1 1 d . . . . .
O1 O 0.83594(14) 0.32278(14) 0.34639(11) 0.0234(3) Uani 1 1 d . . . . .
O2 O 0.66470(15) 0.56600(14) 0.35543(12) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.54671(17) 0.33422(16) 0.32465(13) 0.0221(3) Uani 1 1 d . . . . .
O3 O 0.05325(16) 0.23281(19) 0.11204(13) 0.0424(4) Uani 1 1 d . . . . .
C8 C 0.4405(2) 0.1939(2) 0.26299(16) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.8167(2) 0.34116(18) 0.45032(15) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.6691(2) 0.34789(18) 0.44092(16) 0.0215(4) Uani 1 1 d . . . . .
C16 C 0.4373(2) 0.4668(2) 0.17649(16) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.9310(2) 0.34950(19) 0.56227(16) 0.0243(4) Uani 1 1 d . . . . .
H3 H 1.032338 0.346110 0.570534 0.029 Uiso 1 1 calc R . . . .
C6 C 0.6348(2) 0.36185(19) 0.54067(17) 0.0262(4) Uani 1 1 d . . . . .
H6 H 0.534063 0.366477 0.533088 0.031 Uiso 1 1 calc R . . . .
C4 C 0.8950(2) 0.3628(2) 0.66162(16) 0.0278(4) Uani 1 1 d . . . . .
H4 H 0.972491 0.367729 0.737638 0.033 Uiso 1 1 calc R . . . .
C13 C 0.2794(2) 0.1609(2) 0.19151(16) 0.0278(4) Uani 1 1 d . . . . .
C14 C 0.1962(2) 0.2612(2) 0.14594(16) 0.0311(5) Uani 1 1 d . . . . .
C17 C 0.5569(2) 0.45875(19) 0.28917(16) 0.0227(4) Uani 1 1 d . . . . .
C18 C 0.4671(3) 0.5828(2) 0.12300(17) 0.0303(4) Uani 1 1 d . . . . .
C5 C 0.7486(2) 0.3690(2) 0.65196(17) 0.0278(4) Uani 1 1 d . . . . .
H5 H 0.725960 0.378170 0.720690 0.033 Uiso 1 1 calc R . . . .
C9 C 0.5009(2) 0.0818(2) 0.28565(18) 0.0301(4) Uani 1 1 d . . . . .
H9 H 0.609992 0.102347 0.333303 0.036 Uiso 1 1 calc R . . . .
C1 C 0.9747(2) 0.2879(2) 0.35030(18) 0.0268(4) Uani 1 1 d . . . . .
H1A H 0.973122 0.271275 0.269788 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.977437 0.202034 0.378102 0.040 Uiso 1 1 calc GR . . . .
H1C H 1.068156 0.366663 0.405672 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.2818(2) 0.3864(2) 0.12305(16) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.4064(3) -0.0586(2) 0.24075(19) 0.0348(5) Uani 1 1 d . . . . .
H10 H 0.451347 -0.132476 0.256745 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6072(3) 0.6899(2) 0.1509(2) 0.0368(5) Uani 1 1 d . . . . .
H24 H 0.702287 0.693362 0.213903 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3282(3) 0.5798(3) 0.02836(19) 0.0391(5) Uani 1 1 d . . . . .
C12 C 0.1856(3) 0.0180(2) 0.14925(18) 0.0384(5) Uani 1 1 d . . . . .
H12 H 0.075960 -0.004000 0.102778 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2466(3) -0.0910(2) 0.17259(19) 0.0399(5) Uani 1 1 d . . . . .
H11 H 0.180464 -0.186634 0.142603 0.048 Uiso 1 1 calc R . . . .
C20 C 0.3295(4) 0.6803(3) -0.0386(2) 0.0616(9) Uani 1 1 d . . . . .
H20 H 0.236024 0.676461 -0.103435 0.074 Uiso 1 1 calc R . . . .
C22 C 0.6060(4) 0.7909(3) 0.0859(3) 0.0551(8) Uani 1 1 d . . . . .
C21 C 0.4675(5) 0.7837(3) -0.0090(3) 0.0678(10) Uani 1 1 d . . . . .
H21 H 0.468902 0.851934 -0.053887 0.081 Uiso 1 1 calc R . . . .
C23 C 0.7542(5) 0.9092(3) 0.1188(3) 0.0841(13) Uani 1 1 d . . . . .
H23A H 0.768929 0.984065 0.186912 0.126 Uiso 1 1 calc GR . . . .
H23B H 0.745890 0.948291 0.049936 0.126 Uiso 1 1 calc GR . . . .
H23C H 0.844117 0.872415 0.140851 0.126 Uiso 1 1 calc GR . . . .
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
C19 S1 C15 91.12(10) . . ?
C2 O1 C1 116.48(14) . . ?
C8 N1 C7 115.27(14) . . ?
C17 N1 C8 130.52(15) . . ?
C17 N1 C7 114.13(14) . . ?
C13 C8 N1 125.19(17) . . ?
C9 C8 N1 116.57(16) . . ?
C9 C8 C13 117.96(17) . . ?
O1 C2 C7 116.07(15) . . ?
O1 C2 C3 124.77(16) . . ?
C3 C2 C7 119.14(16) . . ?
C2 C7 N1 120.07(15) . . ?
C6 C7 N1 118.91(16) . . ?
C6 C7 C2 120.97(17) . . ?
C18 C16 C17 121.55(17) . . ?
C15 C16 C17 125.68(17) . . ?
C15 C16 C18 111.74(17) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.38(17) . . ?
C4 C3 H3 120.3 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.73(18) . . ?
C5 C6 H6 120.1 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.34(17) . . ?
C5 C4 H4 119.3 . . ?
C8 C13 C14 126.41(18) . . ?
C8 C13 C12 118.8(2) . . ?
C12 C13 C14 114.58(18) . . ?
O3 C14 C13 121.3(2) . . ?
O3 C14 C15 118.9(2) . . ?
C15 C14 C13 119.04(16) . . ?
O2 C17 N1 118.84(16) . . ?
O2 C17 C16 119.44(17) . . ?
N1 C17 C16 121.66(16) . . ?
C24 C18 C16 130.41(19) . . ?
C24 C18 C19 118.8(2) . . ?
C19 C18 C16 110.79(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.44(17) . . ?
C4 C5 H5 120.3 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.09(19) . . ?
C10 C9 H9 119.0 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C15 S1 113.61(16) . . ?
C16 C15 C14 131.76(18) . . ?
C14 C15 S1 114.62(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C18 C24 H24 120.1 . . ?
C22 C24 C18 119.8(2) . . ?
C22 C24 H24 120.1 . . ?
C18 C19 S1 112.68(17) . . ?
C20 C19 S1 126.5(2) . . ?
C20 C19 C18 120.8(3) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 C13 122.5(2) . . ?
C11 C12 H12 118.7 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.62(19) . . ?
C12 C11 H11 120.7 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C24 C22 C21 120.2(3) . . ?
C24 C22 C23 119.9(3) . . ?
C21 C22 C23 119.8(3) . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C15 1.7255(19) . ?
S1 C19 1.724(3) . ?
O1 C2 1.358(2) . ?
O1 C1 1.438(2) . ?
O2 C17 1.226(2) . ?
N1 C8 1.432(2) . ?
N1 C7 1.452(2) . ?
N1 C17 1.384(2) . ?
O3 C14 1.228(2) . ?
C8 C13 1.402(3) . ?
C8 C9 1.398(3) . ?
C2 C7 1.397(3) . ?
C2 C3 1.396(3) . ?
C7 C6 1.387(3) . ?
C16 C17 1.478(3) . ?
C16 C18 1.453(3) . ?
C16 C15 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C13 C14 1.477(3) . ?
C13 C12 1.407(3) . ?
C14 C15 1.469(3) . ?
C18 C24 1.407(3) . ?
C18 C19 1.409(3) . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C22 1.392(3) . ?
C19 C20 1.406(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.373(4) . ?
C11 H11 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.369(5) . ?
C22 C21 1.395(5) . ?
C22 C23 1.505(5) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 0.440 0.000 0.500 155.4 48.5 ?
