#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:46:10 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127428.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_7127428
loop_
_publ_author_name
'Fang, Qing-Yun'
'Zhao, Li-Ming'
_publ_section_title
;
 A [4+3] annulation of benzofuran-derived azadienes and
 α-bromohydroxamates for the synthesis of benzofuran-fused
 1,4-diazepinones.
;
_journal_issue                   90
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14079
_journal_page_last               14082
_journal_paper_doi               10.1039/d0cc06061e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C31 H26 N2 O5 S'
_chemical_formula_sum            'C31 H26 N2 O5 S'
_chemical_formula_weight         538.60
_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             2020-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-29 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                113.915(6)
_cell_angle_beta                 96.434(6)
_cell_angle_gamma                93.254(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9502(7)
_cell_length_b                   11.9913(7)
_cell_length_c                   14.0968(10)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5020
_cell_measurement_theta_min      2.9020
_cell_volume                     1518.19(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_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     -3.00  84.00   1.00    7.50    --   15.49  38.00 -60.00   87
  2  ω    -25.00  19.00   1.00    7.50    --  -16.28 -99.00 -60.00   44
  3  ω    -38.00  32.00   1.00    7.50    --   15.49 -38.00   0.00   70
  4  ω    -24.00  19.00   1.00    7.50    --  -16.28 -99.00 120.00   43
  5  ω    -29.00  16.00   1.00    7.50    --   15.49 -57.00  90.00   45
  6  ω    -56.00  37.00   1.00    7.50    --   15.49 -19.00 120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212532000
_diffrn_orient_matrix_UB_12      0.0584300000
_diffrn_orient_matrix_UB_13      0.0088388000
_diffrn_orient_matrix_UB_21      -0.0584878000
_diffrn_orient_matrix_UB_22      -0.0286288000
_diffrn_orient_matrix_UB_23      -0.0381348000
_diffrn_orient_matrix_UB_31      -0.0366004000
_diffrn_orient_matrix_UB_32      -0.0026308000
_diffrn_orient_matrix_UB_33      0.0395609000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10614
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.497
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_min         2.786
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    1.178
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0677
_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)+(0.1157P)²+0.9177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3819
_reflns_number_total             5045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06061e2.cif
_cod_data_source_block           exp_7894
_cod_depositor_comments          'Adding full bibliography for 7127428.cif.'
_cod_database_code               7127428
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C13(H13), C9(H9), C14(H14), C5(H5), C15(H15), C30(H30), C8(H8),
 C26(H26), C20(H20), C27(H27), C24(H24), C29(H29), C7(H7), C6(H6), C21(H21),
 C23(H23), C22(H22)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_olex2_date_sample_data_collection 2020-01-19
_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 1.834
_oxdiff_exptl_absorpt_empirical_full_min 0.787
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 0.34222(10) 0.93264(9) 0.72925(9) 0.0520(3) Uani 1 1 d . . . . .
O1 O -0.0774(3) 0.7847(2) 0.7994(2) 0.0457(6) Uani 1 1 d . . . . .
O2 O 0.1288(3) 0.4653(2) 0.56453(19) 0.0459(6) Uani 1 1 d . . . . .
O3 O 0.2287(3) 0.5879(3) 0.4707(2) 0.0587(7) Uani 1 1 d . . . . .
O4 O 0.3317(3) 1.0438(3) 0.8158(3) 0.0696(9) Uani 1 1 d . . . . .
N2 N 0.1366(3) 0.5956(3) 0.6119(2) 0.0419(7) Uani 1 1 d . . . . .
N1 N 0.1855(3) 0.8692(3) 0.6788(2) 0.0456(7) Uani 1 1 d . . . . .
O5 O 0.4050(3) 0.9347(3) 0.6447(3) 0.0703(9) Uani 1 1 d . . . . .
C11 C 0.0897(4) 0.8652(3) 0.7446(3) 0.0393(8) Uani 1 1 d . . . . .
C12 C 0.0271(4) 0.9657(3) 0.8149(3) 0.0414(8) Uani 1 1 d . . . . .
C4 C 0.0582(4) 0.5702(3) 0.7599(3) 0.0399(8) Uani 1 1 d . . . . .
C3 C 0.0318(4) 0.6262(3) 0.6812(3) 0.0394(8) Uani 1 1 d . . . . .
H3 H -0.0567 0.5884 0.6381 0.047 Uiso 1 1 calc R . . . .
C10 C 0.0240(4) 0.7600(3) 0.7379(3) 0.0389(8) Uani 1 1 d . . . . .
C2 C 0.1756(4) 0.6460(3) 0.5469(3) 0.0432(8) Uani 1 1 d . . . . .
C17 C -0.0738(4) 0.9098(3) 0.8469(3) 0.0430(8) Uani 1 1 d . . . . .
C16 C -0.1583(4) 0.9728(4) 0.9148(3) 0.0526(10) Uani 1 1 d . . . . .
H16 H -0.2254 0.9324 0.9341 0.063 Uiso 1 1 calc R . . . .
C19 C 0.2310(4) 0.2868(4) 0.5401(3) 0.0489(9) Uani 1 1 d . . . . .
C1 C 0.1565(4) 0.7779(3) 0.5701(3) 0.0482(9) Uani 1 1 d . . . . .
H1A H 0.2134 0.8039 0.5296 0.058 Uiso 1 1 calc R . . . .
H1B H 0.0628 0.7801 0.5438 0.058 Uiso 1 1 calc R . . . .
C13 C 0.0434(4) 1.0933(3) 0.8544(3) 0.0516(10) Uani 1 1 d . . . . .
H13 H 0.1095 1.1339 0.8344 0.062 Uiso 1 1 calc R . . . .
C25 C 0.4264(4) 0.8375(4) 0.7784(3) 0.0470(9) Uani 1 1 d . . . . .
C9 C 0.1764(4) 0.6073(4) 0.8313(3) 0.0518(10) Uani 1 1 d . . . . .
H9 H 0.2394 0.6680 0.8319 0.062 Uiso 1 1 calc R . . . .
C14 C -0.0401(4) 1.1574(4) 0.9233(3) 0.0554(10) Uani 1 1 d . . . . .
H14 H -0.0297 1.2427 0.9507 0.067 Uiso 1 1 calc R . . . .
C5 C -0.0335(4) 0.4823(4) 0.7619(3) 0.0542(10) Uani 1 1 d . . . . .
H5 H -0.1145 0.4572 0.7153 0.065 Uiso 1 1 calc R . . . .
C15 C -0.1398(4) 1.0983(4) 0.9533(3) 0.0567(11) Uani 1 1 d . . . . .
H15 H -0.1950 1.1445 1.0003 0.068 Uiso 1 1 calc R . . . .
C30 C 0.4377(4) 0.8650(4) 0.8838(3) 0.0564(10) Uani 1 1 d . . . . .
H30 H 0.3945 0.9289 0.9275 0.068 Uiso 1 1 calc R . . . .
C18 C 0.2558(4) 0.4230(4) 0.5868(4) 0.0583(11) Uani 1 1 d . . . . .
H18A H 0.2843 0.4548 0.6619 0.070 Uiso 1 1 calc R . . . .
H18B H 0.3261 0.4499 0.5558 0.070 Uiso 1 1 calc R . . . .
C8 C 0.2024(5) 0.5552(4) 0.9024(3) 0.0606(11) Uani 1 1 d . . . . .
H8 H 0.2826 0.5799 0.9498 0.073 Uiso 1 1 calc R . . . .
C28 C 0.5764(4) 0.7016(4) 0.8601(4) 0.0617(11) Uani 1 1 d . . . . .
C26 C 0.4855(4) 0.7402(4) 0.7128(3) 0.0565(10) Uani 1 1 d . . . . .
H26 H 0.4747 0.7199 0.6411 0.068 Uiso 1 1 calc R . . . .
C20 C 0.2536(5) 0.2196(4) 0.4401(3) 0.0628(11) Uani 1 1 d . . . . .
H20 H 0.2831 0.2598 0.4006 0.075 Uiso 1 1 calc R . . . .
C27 C 0.5607(4) 0.6731(4) 0.7538(4) 0.0635(12) Uani 1 1 d . . . . .
H27 H 0.6016 0.6078 0.7095 0.076 Uiso 1 1 calc R . . . .
C24 C 0.1824(5) 0.2256(4) 0.5962(4) 0.0644(12) Uani 1 1 d . . . . .
H24 H 0.1642 0.2701 0.6639 0.077 Uiso 1 1 calc R . . . .
C29 C 0.5135(4) 0.7972(4) 0.9245(3) 0.0602(11) Uani 1 1 d . . . . .
H29 H 0.5220 0.8163 0.9960 0.072 Uiso 1 1 calc R . . . .
C7 C 0.1089(5) 0.4673(5) 0.9021(4) 0.0676(13) Uani 1 1 d . . . . .
H7 H 0.1253 0.4326 0.9499 0.081 Uiso 1 1 calc R . . . .
C6 C -0.0073(5) 0.4302(5) 0.8328(4) 0.0716(13) Uani 1 1 d . . . . .
H6 H -0.0700 0.3695 0.8326 0.086 Uiso 1 1 calc R . . . .
C21 C 0.2336(6) 0.0932(5) 0.3966(4) 0.0866(17) Uani 1 1 d . . . . .
H21 H 0.2519 0.0485 0.3289 0.104 Uiso 1 1 calc R . . . .
C23 C 0.1610(6) 0.1003(6) 0.5531(5) 0.0907(17) Uani 1 1 d . . . . .
H23 H 0.1289 0.0602 0.5918 0.109 Uiso 1 1 calc R . . . .
C31 C 0.6686(6) 0.6342(6) 0.9071(5) 0.0948(18) Uani 1 1 d . . . . .
H31A H 0.6467 0.5472 0.8675 0.142 Uiso 1 1 calc GR . . . .
H31B H 0.6555 0.6557 0.9786 0.142 Uiso 1 1 calc GR . . . .
H31C H 0.7618 0.6571 0.9049 0.142 Uiso 1 1 calc GR . . . .
C22 C 0.1864(7) 0.0335(5) 0.4535(6) 0.102(2) Uani 1 1 d . . . . .
H22 H 0.1719 -0.0518 0.4244 0.123 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
O4 S1 N1 106.01(17) . . ?
O4 S1 C25 107.5(2) . . ?
N1 S1 C25 108.60(17) . . ?
O5 S1 O4 120.0(2) . . ?
O5 S1 N1 105.84(18) . . ?
O5 S1 C25 108.46(19) . . ?
C17 O1 C10 106.7(3) . . ?
N2 O2 C18 111.6(3) . . ?
O2 N2 C3 106.3(3) . . ?
C2 N2 O2 111.8(3) . . ?
C2 N2 C3 130.6(3) . . ?
C11 N1 S1 120.4(3) . . ?
C11 N1 C1 116.0(3) . . ?
C1 N1 S1 119.6(2) . . ?
N1 C11 C12 128.0(3) . . ?
C10 C11 N1 123.6(3) . . ?
C10 C11 C12 107.6(3) . . ?
C17 C12 C11 104.5(3) . . ?
C17 C12 C13 118.4(3) . . ?
C13 C12 C11 137.1(3) . . ?
C9 C4 C3 120.4(3) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 C9 118.4(4) . . ?
N2 C3 C4 108.8(3) . . ?
N2 C3 H3 108.0 . . ?
N2 C3 C10 114.2(3) . . ?
C4 C3 H3 108.0 . . ?
C10 C3 C4 109.5(3) . . ?
C10 C3 H3 108.0 . . ?
O1 C10 C3 112.5(3) . . ?
C11 C10 O1 110.5(3) . . ?
C11 C10 C3 137.0(3) . . ?
O3 C2 N2 121.7(3) . . ?
O3 C2 C1 118.3(3) . . ?
N2 C2 C1 120.0(3) . . ?
O1 C17 C12 110.6(3) . . ?
C16 C17 O1 125.6(3) . . ?
C16 C17 C12 123.7(3) . . ?
C17 C16 H16 121.5 . . ?
C17 C16 C15 117.0(4) . . ?
C15 C16 H16 121.5 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 C24 118.6(4) . . ?
C24 C19 C18 120.9(4) . . ?
N1 C1 C2 118.7(3) . . ?
N1 C1 H1A 107.6 . . ?
N1 C1 H1B 107.6 . . ?
C2 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
H1A C1 H1B 107.1 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 H13 120.8 . . ?
C30 C25 S1 119.3(3) . . ?
C30 C25 C26 120.5(4) . . ?
C26 C25 S1 120.2(3) . . ?
C4 C9 H9 119.6 . . ?
C4 C9 C8 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C25 C30 H30 120.2 . . ?
C25 C30 C29 119.7(4) . . ?
C29 C30 H30 120.2 . . ?
O2 C18 C19 106.2(3) . . ?
O2 C18 H18A 110.5 . . ?
O2 C18 H18B 110.5 . . ?
C19 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C27 C28 C31 121.0(5) . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 C31 119.9(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.2 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
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 O4 1.415(3) . ?
S1 N1 1.641(3) . ?
S1 O5 1.415(3) . ?
S1 C25 1.762(4) . ?
O1 C10 1.370(4) . ?
O1 C17 1.368(4) . ?
O2 N2 1.422(4) . ?
O2 C18 1.437(5) . ?
O3 C2 1.217(4) . ?
N2 C3 1.468(4) . ?
N2 C2 1.363(5) . ?
N1 C11 1.416(4) . ?
N1 C1 1.461(5) . ?
C11 C12 1.441(5) . ?
C11 C10 1.350(5) . ?
C12 C17 1.389(5) . ?
C12 C13 1.392(5) . ?
C4 C3 1.520(5) . ?
C4 C9 1.382(5) . ?
C4 C5 1.365(5) . ?
C3 H3 0.9800 . ?
C3 C10 1.486(5) . ?
C2 C1 1.508(5) . ?
C17 C16 1.364(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.370(6) . ?
C19 C18 1.486(6) . ?
C19 C20 1.363(6) . ?
C19 C24 1.385(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.369(5) . ?
C25 C30 1.375(6) . ?
C25 C26 1.374(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.390(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(6) . ?
C15 H15 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.382(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C7 1.363(6) . ?
C28 C27 1.383(6) . ?
C28 C29 1.377(6) . ?
C28 C31 1.521(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(7) . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.366(7) . ?
C29 H29 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.351(7) . ?
C6 H6 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.375(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.367(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22 0.9300 . ?
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 -0.705 -0.205 296.6 108.4 ?
