#------------------------------------------------------------------------------
#$Date: 2021-05-05 12:08:46 +0300 (Wed, 05 May 2021) $
#$Revision: 264969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560128.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_1560128
loop_
_publ_author_name
'Wei, Lai'
'Huang, Hongfeng'
'Gao, Chunmei'
'Liu, Danqing'
'Wang, Lei'
_publ_section_title
;
 Novel butterfly-shaped organic semiconductor and single-walled carbon
 nanotube composites for high performance thermoelectric generators
;
_journal_issue                   4
_journal_name_full               'Materials Horizons'
_journal_page_first              1207
_journal_page_last               1215
_journal_paper_doi               10.1039/D0MH01679A
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C34 H17.5 O S4'
_chemical_formula_sum            'C34 H18 O S4'
_chemical_formula_weight         570.72
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-02
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_audit_update_record
;
2020-10-19 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.262(4)
_cell_angle_beta                 108.487(4)
_cell_angle_gamma                97.789(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5404(4)
_cell_length_b                   10.8365(4)
_cell_length_c                   13.1815(7)
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5150
_cell_measurement_theta_min      3.5040
_cell_volume                     1409.28(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  33.00   1.00    1.00    --  -40.98  38.00 -30.00   94
  2  ω    -62.00  30.00   1.00    1.00    --  -40.98  57.00-180.00   92
  3  ω     26.00  54.00   1.00    1.00    --   40.98-125.00-120.00   28
  4  ω     58.00  91.00   1.00    1.00    --   40.98-125.00 -30.00   33
  5  ω     35.00 113.00   1.00    1.00    --  106.95-125.00   0.00   78
  6  ω     35.00  74.00   1.00    1.00    --  106.95-125.00-150.00   39
  7  ω     92.00 121.00   1.00    1.00    --  106.95-125.00-150.00   29
  8  ω    130.00 160.00   1.00    1.00    --  106.95 -15.00-180.00   30
  9  ω     82.00 173.00   1.00    1.00    --  106.95  45.00-150.00   91
 10  ω    150.00 178.00   1.00    1.00    --  106.95 125.00-120.00   28
 11  ω    100.00 127.00   1.00    1.00    --  106.95 125.00  30.00   27
 12  ω    148.00 175.00   1.00    1.00    --  106.95 125.00  30.00   27
 13  ω    102.00 158.00   1.00    1.00    --  106.95 125.00 120.00   56
 14  ω    102.00 178.00   1.00    1.00    --  106.95 125.00 150.00   76
 15  ω     83.00 168.00   1.00    1.00    --  106.95  30.00 120.00   85
 16  ω     62.00 100.00   1.00    1.00    --  106.95 -77.00 150.00   38
 17  ω     36.00 128.00   1.00    1.00    --  106.95 -61.00  30.00   92
 18  ω     41.00 125.00   1.00    1.00    --  106.95 -45.00-180.00   84
 19  ω   -110.00 -37.00   1.00    1.00    --  -40.98 -57.00  30.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291013000
_diffrn_orient_matrix_UB_12      -0.0126910000
_diffrn_orient_matrix_UB_13      -0.1070074000
_diffrn_orient_matrix_UB_21      0.1476818000
_diffrn_orient_matrix_UB_22      -0.0134588000
_diffrn_orient_matrix_UB_23      0.0616433000
_diffrn_orient_matrix_UB_31      -0.0410733000
_diffrn_orient_matrix_UB_32      -0.1428533000
_diffrn_orient_matrix_UB_33      -0.0072435000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9459
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.567
_diffrn_reflns_theta_min         3.549
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²+1.6490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4933
_reflns_number_total             5441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0mh01679a2.cif
_cod_data_source_block           109p-3
_cod_depositor_comments
'Adding full bibliography for 1560127--1560128.cif.'
_cod_original_cell_volume        1409.27(11)
_cod_database_code               1560128
_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.
;
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(S4)=1-FVAR(1)
 Sof(S4B)=FVAR(1)
 Fixed Sof: S3(0.5) C33B(0.5) S3B(0.5) C30B(0.5) C30(0.5) C33(0.5) H33(0.5)
 H4B(0.5) H3(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C17(H17), C27(H27), C24(H24), C14(H14), C9(H9), C10(H10),
 C5(H5), C19(H19), C21(H21), C8(H8), C7(H7), C20(H20), C28(H28), C33(H33)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.723
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 0.82025(6) 0.76611(5) 0.54890(5) 0.02624(15) Uani 1 1 d . . . . .
S2 S 0.92446(6) 0.41347(6) 0.60472(5) 0.03267(16) Uani 1 1 d . . . . .
S3 S 0.3772(3) 0.5151(3) 0.3071(3) 0.0175(7) Uani 0.5 1 d . . P A 1
O3 O 0.35050(17) 0.92831(17) 0.16143(13) 0.0296(4) Uani 1 1 d . . . . .
C1 C 0.4221(2) 0.8532(2) 0.33437(17) 0.0200(4) Uani 1 1 d . . . . .
C16 C 0.7522(2) 0.9617(2) 0.15289(16) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.3956(2) 0.7986(2) 0.53272(18) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.3267(2) 0.9016(2) 0.36774(18) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.272835 0.953052 0.324421 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3088(2) 0.8744(2) 0.46674(18) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.6580(2) 0.79865(19) 0.28484(17) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.8365(2) 0.8811(2) 0.21449(17) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.8060(2) 1.0507(2) 0.09479(17) 0.0229(5) Uani 1 1 d . . . . .
H18 H 0.751984 1.104581 0.054989 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5060(2) 0.77399(19) 0.39835(17) 0.0194(4) Uani 1 1 d . . . . .
C17 C 0.6184(2) 0.9548(2) 0.15512(17) 0.0214(4) Uani 1 1 d . . . . .
H17 H 0.560407 1.003506 0.112052 0.026 Uiso 1 1 calc R U . . .
C27 C 1.0057(2) 0.6352(2) 0.70578(19) 0.0287(5) Uani 1 1 d . . . . .
H27 H 1.051684 0.700894 0.757524 0.034 Uiso 1 1 calc R U . . .
C26 C 0.8995(2) 0.6454(2) 0.60861(18) 0.0237(5) Uani 1 1 d . . . . .
C12 C 0.5730(2) 0.8770(2) 0.22026(17) 0.0196(4) Uani 1 1 d . . . . .
C22 C 0.6001(2) 0.70984(19) 0.35296(17) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.7366(2) 0.5430(2) 0.45057(18) 0.0223(4) Uani 1 1 d . . . . .
H24 H 0.689304 0.475957 0.400706 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7860(2) 0.7993(2) 0.27909(17) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.840413 0.745212 0.318157 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1916(3) 0.8861(2) 0.5967(2) 0.0283(5) Uani 1 1 d . . . . .
H9 H 0.122589 0.912633 0.617633 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7109(2) 0.6631(2) 0.44144(17) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.2063(2) 0.9166(2) 0.50112(19) 0.0251(5) Uani 1 1 d . . . . .
H10 H 0.148463 0.965494 0.458151 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4918(2) 0.7482(2) 0.49598(17) 0.0215(4) Uani 1 1 d . . . . .
H5 H 0.546415 0.696634 0.538535 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9375(2) 1.0566(2) 0.09778(18) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.972852 1.115897 0.060731 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4383(2) 0.8873(2) 0.23080(18) 0.0221(4) Uani 1 1 d . . . . .
C21 C 0.9708(2) 0.8877(2) 0.21294(18) 0.0248(5) Uani 1 1 d . . . . .
H21 H 1.025784 0.833158 0.250547 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2802(3) 0.8149(2) 0.6637(2) 0.0283(5) Uani 1 1 d . . . . .
H8 H 0.270257 0.795865 0.729231 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3810(2) 0.7731(2) 0.63346(18) 0.0247(5) Uani 1 1 d . . . . .
H7 H 0.440283 0.727785 0.679345 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0204(2) 0.9747(2) 0.15589(19) 0.0266(5) Uani 1 1 d . . . . .
H20 H 1.109154 0.979169 0.155810 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4507(3) 0.4146(2) 0.15456(19) 0.0277(5) Uani 1 1 d . . . . .
C25 C 0.8450(2) 0.5335(2) 0.54621(18) 0.0227(5) Uani 1 1 d . . . . .
C29 C 0.5145(2) 0.5957(2) 0.27822(17) 0.0195(4) Uani 1 1 d . . . . .
C32 C 0.3631(3) 0.4015(2) 0.21303(18) 0.0265(5) Uani 1 1 d . . . . .
C28 C 1.0295(3) 0.5145(3) 0.7111(2) 0.0332(6) Uani 1 1 d . . . . .
H28 H 1.096685 0.489027 0.767452 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3073(3) 0.2163(2) 0.0968(2) 0.0355(6) Uani 1 1 d . . . . .
C33B C 0.423(3) 0.296(3) 0.079(3) 0.037(8) Uani 0.5 1 d . . P A 1
S4B S 0.4344(8) 0.2986(6) 0.0631(6) 0.0315(8) Uani 0.562(3) 1 d . . P A 1
S4 S 0.2563(5) 0.2731(4) 0.1922(4) 0.0312(7) Uani 0.438(3) 1 d . . P A 2
S3B S 0.5668(2) 0.5386(2) 0.1771(2) 0.0314(4) Uani 0.5 1 d . . P A 2
C30B C 0.3977(18) 0.5152(17) 0.2870(13) 0.022(3) Uani 0.5 1 d . . P A .
C30 C 0.5346(13) 0.5367(14) 0.2010(11) 0.055(3) Uani 0.5 1 d . . P A .
C33 C 0.274(2) 0.2844(17) 0.1745(14) 0.047(6) Uani 0.5 1 d . . P A .
H33 H 0.201611 0.257087 0.198569 0.056 Uiso 0.5 1 calc R U P B 1
H34 H 0.267(3) 0.134(3) 0.061(2) 0.038(8) Uiso 1 1 d . . . . .
H4B H 0.567(6) 0.299(5) 0.051(5) 0.032(15) Uiso 0.5 1 d . . P . .
H3 H 0.378(9) 0.524(8) 0.331(6) 0.00(3) Uiso 0.5 1 d . . P . .
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'
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
C26 S1 C23 91.34(11) . . ?
C25 S2 C28 91.00(12) . . ?
C29 S3 H3 110(10) . . ?
C32 S3 C29 89.7(2) . . ?
C32 S3 H3 150(10) . . ?
C2 C1 C6 121.0(2) . . ?
C2 C1 C11 118.8(2) . . ?
C6 C1 C11 120.25(19) . . ?
C15 C16 C18 119.5(2) . . ?
C17 C16 C15 118.71(19) . . ?
C17 C16 C18 121.7(2) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 C7 121.5(2) . . ?
C7 C4 C3 118.7(2) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 C10 122.8(2) . . ?
C10 C3 C4 119.1(2) . . ?
C12 C13 C22 118.74(19) . . ?
C14 C13 C12 118.98(19) . . ?
C14 C13 C22 122.15(19) . . ?
C14 C15 C16 119.4(2) . . ?
C21 C15 C16 119.1(2) . . ?
C21 C15 C14 121.5(2) . . ?
C16 C18 H18 120.2 . . ?
C19 C18 C16 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C1 C6 C22 119.48(19) . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C22 121.51(19) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 C16 120.7(2) . . ?
C12 C17 H17 119.7 . . ?
C26 C27 H27 125.2 . . ?
C28 C27 H27 125.2 . . ?
C28 C27 C26 109.7(2) . . ?
C27 C26 S1 135.08(19) . . ?
C25 C26 S1 110.88(17) . . ?
C25 C26 C27 114.0(2) . . ?
C13 C12 C11 120.69(19) . . ?
C17 C12 C13 121.0(2) . . ?
C17 C12 C11 118.0(2) . . ?
C6 C22 C13 109.79(17) . . ?
C23 C22 C13 112.28(17) . . ?
C23 C22 C6 111.72(17) . . ?
C23 C22 C29 107.59(17) . . ?
C29 C22 C13 107.50(17) . . ?
C29 C22 C6 107.75(17) . . ?
C23 C24 H24 124.3 . . ?
C23 C24 C25 111.5(2) . . ?
C25 C24 H24 124.3 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C22 C23 S1 120.61(16) . . ?
C24 C23 S1 112.21(17) . . ?
C24 C23 C22 127.2(2) . . ?
C3 C10 H10 119.7 . . ?
C9 C10 C3 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
O3 C11 C1 122.5(2) . . ?
O3 C11 C12 122.1(2) . . ?
C1 C11 C12 115.26(18) . . ?
C15 C21 H21 119.9 . . ?
C20 C21 C15 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C4 C7 H7 119.8 . . ?
C8 C7 C4 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C32 C31 C33B 108.7(13) . . ?
C32 C31 S4B 116.9(3) . . ?
C32 C31 S3B 120.8(2) . . ?
C32 C31 C30 102.1(5) . . ?
C33B C31 S4B 8.5(15) . . ?
C30 C31 C33B 149.0(14) . . ?
C30 C31 S4B 141.0(5) . . ?
C30 C31 S3B 18.7(4) . . ?
C26 C25 S2 111.03(17) . . ?
C26 C25 C24 114.1(2) . . ?
C24 C25 S2 134.89(18) . . ?
C22 C29 S3 119.21(19) . . ?
C22 C29 S3B 119.51(17) . . ?
C30B C29 S3 9.3(7) . . ?
C30B C29 C22 128.5(6) . . ?
C30B C29 S3B 111.5(6) . . ?
C30 C29 S3 109.9(6) . . ?
C30 C29 C22 130.3(6) . . ?
C30 C29 S3B 10.9(6) . . ?
C30 C29 C30B 100.6(9) . . ?
C31 C32 S3 118.5(2) . . ?
C31 C32 S4 118.5(3) . . ?
C31 C32 C30B 106.2(6) . . ?
C31 C32 C33 107.6(7) . . ?
C30B C32 S3 12.3(6) . . ?
C30B C32 S4 135.2(6) . . ?
C33 C32 S3 133.9(7) . . ?
C33 C32 S4 11.5(7) . . ?
C33 C32 C30B 146.1(9) . . ?
S2 C28 H28 122.9 . . ?
C27 C28 S2 114.24(19) . . ?
C27 C28 H28 122.9 . . ?
C33B C34 S4B 6.1(14) . . ?
C33B C34 H34 125(2) . . ?
S4B C34 H34 119.4(19) . . ?
S4 C34 H34 119.9(18) . . ?
C33 C34 C33B 105.9(14) . . ?
C33 C34 S4B 111.5(7) . . ?
C33 C34 S4 9.7(8) . . ?
C33 C34 H34 129(2) . . ?
C34 C33B C31 105(2) . . ?
C31 S4B C34 91.2(4) . . ?
C31 S4B H4B 107(2) . . ?
C34 S4B H4B 146(2) . . ?
C32 S4 C34 92.7(3) . . ?
C31 S3B C29 90.12(16) . . ?
C30 S3B C31 63.2(18) . . ?
C30 S3B C29 27.0(18) . . ?
C29 C30B C32 111.2(8) . . ?
C29 C30B H3 119(8) . . ?
C32 C30B H3 127(8) . . ?
C29 C30 C31 119.7(8) . . ?
S3B C30 C31 98(2) . . ?
S3B C30 C29 142(2) . . ?
C32 C33 H33 123.7 . . ?
C34 C33 C32 112.6(11) . . ?
C34 C33 H33 123.7 . . ?
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
S1 C26 1.729(2) . ?
S1 C23 1.753(2) . ?
S2 C25 1.718(2) . ?
S2 C28 1.719(3) . ?
S3 C29 1.742(4) . ?
S3 C32 1.670(4) . ?
S3 H3 0.33(7) . ?
O3 C11 1.224(3) . ?
C1 C2 1.373(3) . ?
C1 C6 1.422(3) . ?
C1 C11 1.483(3) . ?
C16 C15 1.422(3) . ?
C16 C18 1.422(3) . ?
C16 C17 1.412(3) . ?
C4 C3 1.423(3) . ?
C4 C5 1.415(3) . ?
C4 C7 1.418(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(3) . ?
C3 C10 1.418(3) . ?
C13 C12 1.424(3) . ?
C13 C22 1.537(3) . ?
C13 C14 1.374(3) . ?
C15 C14 1.419(3) . ?
C15 C21 1.414(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(3) . ?
C6 C22 1.535(3) . ?
C6 C5 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C12 1.374(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.429(3) . ?
C27 C28 1.366(4) . ?
C26 C25 1.382(3) . ?
C12 C11 1.487(3) . ?
C22 C23 1.524(3) . ?
C22 C29 1.533(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.366(3) . ?
C24 C25 1.427(3) . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.365(3) . ?
C9 C8 1.404(4) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.407(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.378(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.371(3) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C31 C32 1.375(3) . ?
C31 C33B 1.53(3) . ?
C31 S4B 1.660(7) . ?
C31 S3B 1.639(3) . ?
C31 C30 1.477(15) . ?
C29 S3B 1.720(3) . ?
C29 C30B 1.448(17) . ?
C29 C30 1.270(13) . ?
C32 S4 1.621(5) . ?
C32 C30B 1.469(18) . ?
C32 C33 1.441(18) . ?
C28 H28 0.9300 . ?
C34 C33B 1.49(3) . ?
C34 S4B 1.695(8) . ?
C34 S4 1.645(5) . ?
C34 C33 1.400(19) . ?
C34 H34 0.97(3) . ?
S4B H4B 1.46(6) . ?
S3B C30 0.531(10) . ?
C30B H3 0.69(8) . ?
C33 H33 0.9300 . ?
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
S1 C26 C25 S2 179.48(12) . . . . ?
S1 C26 C25 C24 -1.4(3) . . . . ?
S3 C29 C30B C32 -170(6) . . . . ?
S3 C29 C30 C31 -3.2(13) . . . . ?
S3 C32 C30B C29 172(5) . . . . ?
S3 C32 C33 C34 -176.5(5) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C1 C2 C3 C10 -176.3(2) . . . . ?
C1 C6 C22 C13 37.2(3) . . . . ?
C1 C6 C22 C23 162.40(19) . . . . ?
C1 C6 C22 C29 -79.6(2) . . . . ?
C1 C6 C5 C4 0.2(3) . . . . ?
C16 C15 C14 C13 -1.4(3) . . . . ?
C16 C15 C21 C20 2.6(3) . . . . ?
C16 C18 C19 C20 1.1(3) . . . . ?
C16 C17 C12 C13 -1.8(3) . . . . ?
C16 C17 C12 C11 171.4(2) . . . . ?
C4 C3 C10 C9 0.7(3) . . . . ?
C2 C1 C6 C22 173.1(2) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C1 C11 O3 -19.5(3) . . . . ?
C2 C1 C11 C12 156.2(2) . . . . ?
C2 C3 C10 C9 178.9(2) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C3 C4 C7 C8 3.7(3) . . . . ?
C13 C12 C11 O3 -162.3(2) . . . . ?
C13 C12 C11 C1 22.0(3) . . . . ?
C13 C22 C23 S1 67.4(2) . . . . ?
C13 C22 C23 C24 -114.3(2) . . . . ?
C13 C22 C29 S3 -150.7(2) . . . . ?
C13 C22 C29 S3B 37.0(2) . . . . ?
C13 C22 C29 C30B -151.1(9) . . . . ?
C13 C22 C29 C30 38.7(9) . . . . ?
C15 C16 C18 C19 0.8(3) . . . . ?
C15 C16 C17 C12 3.7(3) . . . . ?
C15 C21 C20 C19 -0.7(3) . . . . ?
C18 C16 C15 C14 175.06(19) . . . . ?
C18 C16 C15 C21 -2.6(3) . . . . ?
C18 C16 C17 C12 -173.4(2) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C1 C11 O3 161.7(2) . . . . ?
C6 C1 C11 C12 -22.6(3) . . . . ?
C6 C22 C23 S1 -56.4(2) . . . . ?
C6 C22 C23 C24 121.8(2) . . . . ?
C6 C22 C29 S3 -32.4(3) . . . . ?
C6 C22 C29 S3B 155.22(18) . . . . ?
C6 C22 C29 C30B -32.8(9) . . . . ?
C6 C22 C29 C30 157.0(9) . . . . ?
C17 C16 C15 C14 -2.1(3) . . . . ?
C17 C16 C15 C21 -179.8(2) . . . . ?
C17 C16 C18 C19 177.9(2) . . . . ?
C17 C12 C11 O3 24.5(3) . . . . ?
C17 C12 C11 C1 -151.2(2) . . . . ?
C27 C26 C25 S2 -0.7(3) . . . . ?
C27 C26 C25 C24 178.4(2) . . . . ?
C26 S1 C23 C22 177.25(18) . . . . ?
C26 S1 C23 C24 -1.24(18) . . . . ?
C26 C27 C28 S2 -1.8(3) . . . . ?
C12 C13 C22 C6 -37.5(3) . . . . ?
C12 C13 C22 C23 -162.44(19) . . . . ?
C12 C13 C22 C29 79.4(2) . . . . ?
C12 C13 C14 C15 3.3(3) . . . . ?
C22 C13 C12 C17 -177.75(19) . . . . ?
C22 C13 C12 C11 9.2(3) . . . . ?
C22 C13 C14 C15 179.19(19) . . . . ?
C22 C6 C5 C4 -174.0(2) . . . . ?
C22 C29 S3B C31 169.88(18) . . . . ?
C22 C29 S3B C30 173(4) . . . . ?
C22 C29 C30B C32 -167.7(5) . . . . ?
C22 C29 C30 C31 168.0(5) . . . . ?
C22 C29 C30 S3B -8(4) . . . . ?
C14 C13 C12 C17 -1.8(3) . . . . ?
C14 C13 C12 C11 -174.8(2) . . . . ?
C14 C13 C22 C6 146.6(2) . . . . ?
C14 C13 C22 C23 21.7(3) . . . . ?
C14 C13 C22 C29 -96.4(2) . . . . ?
C14 C15 C21 C20 -175.1(2) . . . . ?
C9 C8 C7 C4 -1.5(4) . . . . ?
C23 S1 C26 C27 -178.3(3) . . . . ?
C23 S1 C26 C25 1.46(18) . . . . ?
C23 C22 C29 S3 88.2(2) . . . . ?
C23 C22 C29 S3B -84.2(2) . . . . ?
C23 C22 C29 C30B 87.8(9) . . . . ?
C23 C22 C29 C30 -82.4(9) . . . . ?
C23 C24 C25 S2 179.32(19) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C10 C9 C8 C7 -1.1(4) . . . . ?
C5 C4 C3 C2 -2.9(3) . . . . ?
C5 C4 C3 C10 175.3(2) . . . . ?
C5 C4 C7 C8 -174.9(2) . . . . ?
C5 C6 C22 C13 -148.6(2) . . . . ?
C5 C6 C22 C23 -23.4(3) . . . . ?
C5 C6 C22 C29 94.6(2) . . . . ?
C11 C1 C2 C3 -178.6(2) . . . . ?
C11 C1 C6 C22 -8.1(3) . . . . ?
C11 C1 C6 C5 177.5(2) . . . . ?
C21 C15 C14 C13 176.2(2) . . . . ?
C8 C9 C10 C3 1.5(3) . . . . ?
C7 C4 C3 C2 178.5(2) . . . . ?
C7 C4 C3 C10 -3.2(3) . . . . ?
C7 C4 C5 C6 -179.6(2) . . . . ?
C31 C32 S4 C34 -2.1(4) . . . . ?
C31 C32 C30B C29 -3.8(12) . . . . ?
C31 C32 C33 C34 4.2(15) . . . . ?
C31 S3B C30 C29 177(4) . . . . ?
C25 S2 C28 C27 1.2(2) . . . . ?
C25 C24 C23 S1 0.7(2) . . . . ?
C25 C24 C23 C22 -177.7(2) . . . . ?
C29 S3 C32 C31 -1.6(3) . . . . ?
C29 S3 C32 C30B -6(4) . . . . ?
C29 S3 C32 C33 179.2(12) . . . . ?
C29 C22 C23 S1 -174.48(15) . . . . ?
C29 C22 C23 C24 3.8(3) . . . . ?
C29 S3B C30 C31 -177(4) . . . . ?
C32 S3 C29 C22 -169.77(19) . . . . ?
C32 S3 C29 C30B 8(5) . . . . ?
C32 S3 C29 C30 2.6(7) . . . . ?
C32 C31 C33B C34 2(2) . . . . ?
C32 C31 S4B C34 -1.3(5) . . . . ?
C32 C31 S3B C29 1.2(3) . . . . ?
C32 C31 S3B C30 0(2) . . . . ?
C32 C31 C30 C29 2.0(12) . . . . ?
C32 C31 C30 S3B 179.7(18) . . . . ?
C28 S2 C25 C26 -0.26(19) . . . . ?
C28 S2 C25 C24 -179.2(3) . . . . ?
C28 C27 C26 S1 -178.7(2) . . . . ?
C28 C27 C26 C25 1.6(3) . . . . ?
C33B C31 C32 S3 176.8(14) . . . . ?
C33B C31 C32 C30B 177.8(16) . . . . ?
C33B C31 C32 C33 -3.8(17) . . . . ?
C33B C31 S4B C34 14(11) . . . . ?
C33B C31 C30 C29 -172(3) . . . . ?
C33B C34 S4B C31 -21(16) . . . . ?
C33B C34 C33 C32 -3(2) . . . . ?
S4B C31 C32 S3 179.2(4) . . . . ?
S4B C31 C32 C30B -179.8(8) . . . . ?
S4B C31 C32 C33 -1.4(9) . . . . ?
S4B C31 C33B C34 -163(13) . . . . ?
S4B C31 C30 C29 -176.5(6) . . . . ?
S4B C34 C33B C31 157(18) . . . . ?
S4B C34 C33 C32 -5.3(16) . . . . ?
S4 C32 C30B C29 173.3(5) . . . . ?
S4 C32 C33 C34 -158(6) . . . . ?
S4 C34 C33 C32 155(7) . . . . ?
S3B C31 C32 S4 -176.3(3) . . . . ?
S3B C31 C32 C30B 1.4(8) . . . . ?
S3B C31 C32 C33 179.8(9) . . . . ?
S3B C31 C30 C29 -178(3) . . . . ?
S3B C29 C30B C32 4.8(13) . . . . ?
S3B C29 C30 C31 176(5) . . . . ?
C30B C29 S3B C31 -3.4(8) . . . . ?
C30B C29 S3B C30 0(4) . . . . ?
C30B C29 C30 C31 -4.1(13) . . . . ?
C30B C29 C30 S3B 180(4) . . . . ?
C30B C32 S4 C34 -178.9(10) . . . . ?
C30B C32 C33 C34 -178.5(13) . . . . ?
C30 C31 C32 S3 0.2(6) . . . . ?
C30 C31 C32 S4 -176.4(6) . . . . ?
C30 C31 C32 C30B 1.3(10) . . . . ?
C30 C31 C32 C33 179.7(10) . . . . ?
C30 C31 C33B C34 175.6(12) . . . . ?
C30 C31 S4B C34 177.0(9) . . . . ?
C30 C31 S3B C29 1.5(19) . . . . ?
C30 C29 S3B C31 -3(4) . . . . ?
C30 C29 C30B C32 4.7(13) . . . . ?
C33 C32 S4 C34 17(5) . . . . ?
C33 C32 C30B C29 178.9(15) . . . . ?
C33 C34 C33B C31 0(2) . . . . ?
C33 C34 S4B C31 3.8(10) . . . . ?
C33 C34 S4 C32 -21(6) . . . . ?
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 0.500 0.000 177.8 60.4 ?
