#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:05:53 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060508.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_7060508
loop_
_publ_author_name
'Zhou, Senhao'
'Zhang, Shiqian'
'Li, Jinsong'
'Liu, Zhiqiang'
'Yu, Xiaoqiang'
_publ_section_title
;
 Syntheses, structures, and one- and two-photon excited fluorescence of
 dimesitylboryl-ended quadrupolar hybrid oligothiophenes
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15035
_journal_page_last               15042
_journal_paper_doi               10.1039/D1NJ00694K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C54 H52 B2 S4'
_chemical_formula_sum            'C54 H52 B2 S4'
_chemical_formula_weight         850.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-19 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.305(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.4881(14)
_cell_length_b                   15.1359(5)
_cell_length_c                   8.0769(2)
_cell_measurement_reflns_used    5206
_cell_measurement_temperature    297.15
_cell_measurement_theta_max      74.6720
_cell_measurement_theta_min      4.1380
_cell_volume                     5190.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 174.00   1.00   11.02    --  106.49  19.00  30.00   80
  2  ω     95.00 178.00   1.00   11.02    --  106.49 125.00 -90.00   83
  3  ω    153.00 178.00   1.00   11.02    --  106.49  96.00-161.00   25
  4  ω    153.00 178.00   1.00   11.02    --  106.49  38.00-150.00   25
  5  ω    115.00 141.00   1.00   11.02    --  106.49  96.00-161.00   26
  6  ω     93.00 139.00   1.00   11.02    --  106.49  38.00-150.00   46
  7  ω     34.00 105.00   1.00   11.02    --  106.49 -77.00 -30.00   71
  8  ω     39.00  99.00   1.00   11.02    --  106.49 -96.00  89.00   60
  9  ω     46.00 102.00   1.00   11.02    --  106.49 -77.00 150.00   56
 10  ω     35.00  65.00   1.00   11.02    --  106.49 -57.00   0.00   30
 11  ω     37.00  66.00   1.00   11.02    --  106.49 -57.00 -90.00   29
 12  ω     16.00  65.00   1.00    0.70    --   48.45 -96.00  89.00   49
 13  ω    -26.00  27.00   1.00    0.70    --  -48.45  19.00 -60.00   53
 14  ω     -5.00  24.00   1.00    0.70    --  -48.45  96.00-161.00   29
 15  ω    -43.00 -13.00   1.00   11.02    --  -86.25  38.00-150.00   30
 16  ω    -49.00 -24.00   1.00   11.02    --  -86.25  96.00-161.00   25
 17  ω    -74.00 -10.00   1.00    0.70    --  -48.45  96.00-161.00   64
 18  ω    -40.00 -14.00   1.00   11.02    --  -86.25  38.00  30.00   26
 19  ω    -66.00 -14.00   1.00   11.02    --  -86.25  57.00 150.00   52
 20  ω   -146.00-121.00   1.00   11.02    --  -86.25 -96.00  89.00   25
 21  ω   -120.00 -73.00   1.00    0.70    --  -48.45-125.00-150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            16352
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.736
_diffrn_reflns_theta_min         4.165
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.089
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0839
_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)+15.9222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4218
_reflns_number_total             5105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00694k2.cif
_cod_data_source_block           210125h_sq
_cod_depositor_comments
'Adding full bibliography for 7060505--7060508.cif.'
_cod_database_code               7060508
_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.
;
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.789
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10A,H10B,H10C} of C10, {H13A,H13B,H13C} of C13, {H15A,
  H15B,H15C} of C15
 At 1.5 times of:
  {H2A,H2B,H2C} of C2, {H3A,H3B,H3C} of C3, {H24A,H24B,H24C} of C24
2. Restrained distances
 S2-C1 \\sim S2A-C1
 with sigma of 0.02
 S2-C7 \\sim S2A-C7A
 with sigma of 0.02
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 C8-C17 \\sim C8A-C17A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C17 \\sim C7A-C17A
 with sigma of 0.02
 C1-C11 \\sim C1-C11A
 with sigma of 0.02
 C1-C8 \\sim C1-C8A
 with sigma of 0.04
 C8-C11 \\sim C8A-C11A
 with sigma of 0.02
 S2-C8 \\sim S2A-C8A
 with sigma of 0.04
 S2-C17 \\sim S2A-C17A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C8A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S2A)=Sof(C7A)=Sof(C8A)=Sof(C11A)=Sof(H11A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(S2)=Sof(C7)=Sof(C8)=Sof(C11)=Sof(H11)=Sof(C17)=Sof(H17)=FVAR(1)
6.a Riding coordinates:
 C6(H6), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C19(H19), C21(H21), C25(H25), C27(H27)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C11A(H11A), C17(H17), C17A(H17A), C20(H20)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C24(H24A,H24B,H24C)
;
_platon_squeeze_void_probe_radius 1.20
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.39830(3) 0.68614(7) 0.58477(15) 0.0711(3) Uani 1 1 d . . . . .
S2 S 0.45574(4) 0.64573(9) 0.85382(18) 0.0713(5) Uani 0.893(5) 1 d D . P A 1
S2A S 0.4409(5) 0.4476(10) 0.791(3) 0.098(7) Uani 0.107(5) 1 d D . P A 2
C1 C 0.43236(11) 0.5608(3) 0.7636(5) 0.0656(9) Uani 1 1 d D . . . .
C2 C 0.34033(14) 0.7193(5) -0.0280(6) 0.108(2) Uani 1 1 d . . . . .
H2A H 0.334185 0.713078 -0.143120 0.162 Uiso 1 1 calc R U . . .
H2B H 0.358932 0.684923 -0.003836 0.162 Uiso 1 1 calc R U . . .
H2C H 0.344589 0.780350 -0.003845 0.162 Uiso 1 1 calc R U . . .
C3 C 0.41145(12) 0.7618(3) 0.1905(7) 0.0869(16) Uani 1 1 d . . . . .
H3A H 0.430770 0.759147 0.256094 0.130 Uiso 1 1 calc R U . . .
H3B H 0.415983 0.774486 0.077452 0.130 Uiso 1 1 calc R U . . .
H3C H 0.400779 0.705985 0.195919 0.130 Uiso 1 1 calc R U . . .
C4 C 0.29079(13) 0.6534(3) 0.3364(6) 0.0839(12) Uani 1 1 d . . . . .
C5 C 0.31392(13) 0.6871(3) 0.0773(6) 0.0803(12) Uani 1 1 d . . . . .
C6 C 0.28678(14) 0.6577(4) -0.0034(7) 0.0944(14) Uani 1 1 d . . . . .
H6 H 0.285111 0.660259 -0.118519 0.113 Uiso 1 1 d R U . . .
C7 C 0.48223(17) 0.5697(3) 0.9423(11) 0.0623(10) Uani 0.893(5) 1 d D . P A 1
C7A C 0.4746(18) 0.472(3) 0.914(14) 0.09(2) Uani 0.107(5) 1 d D . P A 2
C8 C 0.47290(18) 0.4815(3) 0.9048(12) 0.0632(16) Uani 0.893(5) 1 d D . P A 1
C8A C 0.4787(18) 0.565(3) 0.929(15) 0.096(6) Uani 0.107(5) 1 d D U P A 2
C9 C 0.26101(14) 0.6289(4) 0.0781(8) 0.0958(14) Uani 1 1 d . . . . .
C10 C 0.29036(15) 0.6491(5) 0.5248(7) 0.1099(19) Uani 1 1 d . . . . .
H10A H 0.311300 0.660678 0.568727 0.132 Uiso 1 1 d R U . . .
H10B H 0.276160 0.692468 0.565777 0.132 Uiso 1 1 d R U . . .
H10C H 0.283920 0.591328 0.558797 0.132 Uiso 1 1 d R U . . .
C11 C 0.4450(2) 0.4811(4) 0.8042(11) 0.0721(14) Uani 0.893(5) 1 d D . P A 1
H11 H 0.435674 0.428589 0.767583 0.087 Uiso 0.893(5) 1 calc R U P A 1
C11A C 0.4535(13) 0.611(3) 0.851(9) 0.11(2) Uani 0.107(5) 1 d D . P A 2
H11A H 0.451444 0.672085 0.858127 0.138 Uiso 0.107(5) 1 calc R U P A 2
C12 C 0.40569(11) 0.5812(3) 0.6559(5) 0.0658(9) Uani 1 1 d . . . . .
C13 C 0.39431(15) 1.0852(3) 0.2675(7) 0.0940(16) Uani 1 1 d . . . . .
H13A H 0.406966 1.104332 0.361748 0.113 Uiso 1 1 d R U . . .
H13B H 0.376496 1.124002 0.252028 0.113 Uiso 1 1 d R U . . .
H13C H 0.406576 1.086442 0.170498 0.113 Uiso 1 1 d R U . . .
C14 C 0.38291(11) 0.9919(3) 0.2907(5) 0.0677(10) Uani 1 1 d . . . . .
C15 C 0.31342(13) 0.8750(4) 0.4683(8) 0.0993(18) Uani 1 1 d . . . . .
H15A H 0.317930 0.857081 0.580815 0.119 Uiso 1 1 d R U . . .
H15B H 0.302050 0.929751 0.467155 0.119 Uiso 1 1 d R U . . .
H15C H 0.301010 0.830461 0.412035 0.119 Uiso 1 1 d R U . . .
C16 C 0.36123(10) 0.8155(3) 0.3248(5) 0.0633(9) Uani 1 1 d . . . . .
C17 C 0.50931(18) 0.5888(3) 1.0378(11) 0.0650(14) Uani 0.893(5) 1 d D . P A 1
H17 H 0.515157 0.646700 1.061827 0.078 Uiso 0.893(5) 1 calc R U P A 1
C17A C 0.4957(18) 0.412(4) 0.984(14) 0.11(3) Uani 0.107(5) 1 d D . P A 2
H17A H 0.491643 0.351889 0.969264 0.133 Uiso 0.107(5) 1 calc R U P A 2
C18 C 0.39055(11) 0.8341(3) 0.2569(6) 0.0673(10) Uani 1 1 d . . . . .
C19 C 0.26355(14) 0.6271(4) 0.2469(8) 0.0966(14) Uani 1 1 d . . . . .
H19 H 0.246482 0.607727 0.305816 0.116 Uiso 1 1 d R U . . .
C20 C 0.38369(12) 0.5235(3) 0.5853(6) 0.0773(11) Uani 1 1 d . . . . .
H20 H 0.383523 0.463279 0.607997 0.093 Uiso 1 1 calc R U . . .
C21 C 0.35504(11) 0.9739(3) 0.3640(5) 0.0699(10) Uani 1 1 d . . . . .
H21 H 0.342661 1.020154 0.400236 0.084 Uiso 1 1 d R U . . .
C22 C 0.31688(11) 0.6858(3) 0.2526(6) 0.0704(9) Uani 1 1 d . . . . .
C23 C 0.36637(11) 0.6538(3) 0.4599(5) 0.0681(10) Uani 1 1 d . . . . .
C24 C 0.23090(17) 0.6006(5) -0.0170(10) 0.137(3) Uani 1 1 d . . . . .
H24A H 0.216627 0.574689 0.058385 0.206 Uiso 1 1 calc R U . . .
H24B H 0.235948 0.557976 -0.099941 0.206 Uiso 1 1 calc R U . . .
H24C H 0.221197 0.651197 -0.069254 0.206 Uiso 1 1 calc R U . . .
C25 C 0.40029(11) 0.9208(3) 0.2391(6) 0.0710(11) Uani 1 1 d . . . . .
H25 H 0.419328 0.931225 0.189748 0.085 Uiso 1 1 d R U . . .
C26 C 0.34379(11) 0.8888(3) 0.3813(5) 0.0670(10) Uani 1 1 d . . . . .
C27 C 0.36203(13) 0.5638(3) 0.4781(6) 0.0762(11) Uani 1 1 d . . . . .
H27 H 0.346334 0.533244 0.418522 0.091 Uiso 1 1 d R U . . .
B1 B 0.34755(13) 0.7186(3) 0.3436(6) 0.0647(9) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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
C12 S1 C23 93.5(2) . . ?
C7 S2 C1 91.8(2) . . ?
C7A S2A C1 91.4(14) . . ?
C11 C1 S2 109.8(5) . . ?
C11 C1 C12 129.3(5) . . ?
C11A C1 S2A 110.7(19) . . ?
C11A C1 C12 133.3(19) . . ?
C12 C1 S2 120.8(3) . . ?
C12 C1 S2A 116.0(8) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C18 C3 H3A 109.5 . . ?
C18 C3 H3B 109.5 . . ?
C18 C3 H3C 109.5 . . ?
C19 C4 C10 117.5(5) . . ?
C19 C4 C22 120.1(5) . . ?
C22 C4 C10 122.4(5) . . ?
C6 C5 C2 117.6(5) . . ?
C6 C5 C22 120.5(5) . . ?
C22 C5 C2 121.9(5) . . ?
C5 C6 H6 119.3 . . ?
C9 C6 C5 123.1(5) . . ?
C9 C6 H6 117.5 . . ?
C8 C7 S2 111.3(5) . . ?
C17 C7 S2 126.6(4) . . ?
C17 C7 C8 122.1(6) . . ?
C8A C7A S2A 110.8(18) . . ?
C17A C7A S2A 126(3) . . ?
C17A C7A C8A 123(3) . . ?
C11 C8 C7 110.4(5) . . ?
C17 C8 C7 120.6(6) 5_667 . ?
C17 C8 C11 128.9(6) 5_667 . ?
C11A C8A C7A 111(2) . . ?
C17A C8A C7A 114(5) 5_667 . ?
C17A C8A C11A 135(5) 5_667 . ?
C6 C9 C24 121.1(6) . . ?
C19 C9 C6 117.0(6) . . ?
C19 C9 C24 121.9(6) . . ?
C4 C10 H10A 108.2 . . ?
C4 C10 H10B 110.4 . . ?
C4 C10 H10C 109.9 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.5 . . ?
C1 C11 C8 116.7(6) . . ?
C1 C11 H11 121.6 . . ?
C8 C11 H11 121.6 . . ?
C1 C11A C8A 116(2) . . ?
C1 C11A H11A 122.2 . . ?
C8A C11A H11A 122.2 . . ?
C1 C12 S1 122.2(3) . . ?
C20 C12 S1 109.5(4) . . ?
C20 C12 C1 128.2(4) . . ?
H13A C13 H13B 109.4 . . ?
H13A C13 H13C 109.7 . . ?
H13B C13 H13C 109.4 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 108.0 . . ?
C21 C14 C13 121.8(4) . . ?
C21 C14 C25 117.2(4) . . ?
C25 C14 C13 121.0(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.6 . . ?
H15B C15 H15C 109.6 . . ?
C26 C15 H15A 109.8 . . ?
C26 C15 H15B 108.4 . . ?
C26 C15 H15C 109.9 . . ?
C18 C16 C26 116.8(4) . . ?
C18 C16 B1 123.7(4) . . ?
C26 C16 B1 119.5(4) . . ?
C7 C17 H17 121.4 . . ?
C8 C17 C7 117.3(5) 5_667 . ?
C8 C17 H17 121.4 5_667 . ?
C7A C17A H17A 118.4 . . ?
C8A C17A C7A 123(6) 5_667 . ?
C8A C17A H17A 118.4 5_667 . ?
C16 C18 C3 122.1(4) . . ?
C25 C18 C3 117.7(4) . . ?
C25 C18 C16 120.1(4) . . ?
C4 C19 H19 118.1 . . ?
C9 C19 C4 122.8(5) . . ?
C9 C19 H19 119.1 . . ?
C12 C20 H20 123.2 . . ?
C27 C20 C12 113.7(4) . . ?
C27 C20 H20 123.2 . . ?
C14 C21 H21 119.7 . . ?
C14 C21 C26 122.4(4) . . ?
C26 C21 H21 117.8 . . ?
C4 C22 C5 116.4(5) . . ?
C4 C22 B1 123.0(4) . . ?
C5 C22 B1 120.5(4) . . ?
C27 C23 S1 108.8(4) . . ?
C27 C23 B1 128.1(5) . . ?
B1 C23 S1 123.1(3) . . ?
C9 C24 H24A 109.5 . . ?
C9 C24 H24B 109.5 . . ?
C9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C18 122.8(4) . . ?
C14 C25 H25 118.9 . . ?
C18 C25 H25 118.3 . . ?
C16 C26 C15 120.6(4) . . ?
C21 C26 C15 118.8(4) . . ?
C21 C26 C16 120.5(4) . . ?
C20 C27 C23 114.4(5) . . ?
C20 C27 H27 123.4 . . ?
C23 C27 H27 122.1 . . ?
C22 B1 C16 123.7(4) . . ?
C22 B1 C23 119.0(4) . . ?
C23 B1 C16 117.3(4) . . ?
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 C12 1.714(4) . ?
S1 C23 1.728(5) . ?
S2 C1 1.764(5) . ?
S2 C7 1.743(6) . ?
S2A C1 1.763(14) . ?
S2A C7A 1.75(2) . ?
C1 C11 1.355(8) . ?
C1 C11A 1.35(2) . ?
C1 C12 1.434(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C5 1.516(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C18 1.521(6) . ?
C4 C10 1.524(7) . ?
C4 C19 1.398(8) . ?
C4 C22 1.410(6) . ?
C5 C6 1.375(7) . ?
C5 C22 1.417(6) . ?
C6 H6 0.9304 . ?
C6 C9 1.372(8) . ?
C7 C8 1.420(6) . ?
C7 C17 1.389(10) . ?
C7A C8A 1.420(18) . ?
C7A C17A 1.39(2) . ?
C8 C11 1.411(9) . ?
C8 C17 1.375(7) 5_667 ?
C8A C11A 1.41(2) . ?
C8A C17A 1.32(6) 5_667 ?
C9 C19 1.363(8) . ?
C9 C24 1.527(8) . ?
C10 H10A 0.9607 . ?
C10 H10B 0.9598 . ?
C10 H10C 0.9592 . ?
C11 H11 0.9300 . ?
C11A H11A 0.9300 . ?
C12 C20 1.385(7) . ?
C13 H13A 0.9589 . ?
C13 H13B 0.9622 . ?
C13 H13C 0.9587 . ?
C13 C14 1.506(6) . ?
C14 C21 1.372(6) . ?
C14 C25 1.380(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9593 . ?
C15 H15C 0.9589 . ?
C15 C26 1.509(6) . ?
C16 C18 1.409(6) . ?
C16 C26 1.419(5) . ?
C16 B1 1.588(6) . ?
C17 H17 0.9300 . ?
C17A H17A 0.9300 . ?
C18 C25 1.385(6) . ?
C19 H19 0.9308 . ?
C20 H20 0.9300 . ?
C20 C27 1.380(7) . ?
C21 H21 0.9296 . ?
C21 C26 1.384(6) . ?
C22 B1 1.552(7) . ?
C23 C27 1.383(6) . ?
C23 B1 1.557(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9295 . ?
C27 H27 0.9298 . ?
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 C12 C20 C27 0.2(5) . . . . ?
S1 C23 C27 C20 -0.8(5) . . . . ?
S1 C23 B1 C16 7.6(5) . . . . ?
S1 C23 B1 C22 -172.7(3) . . . . ?
S2 C1 C11 C8 -0.2(9) . . . . ?
S2 C1 C12 S1 9.7(5) . . . . ?
S2 C1 C12 C20 -174.8(4) . . . . ?
S2 C7 C8 C11 0.8(11) . . . . ?
S2 C7 C8 C17 179.7(8) . . . 5_667 ?
S2 C7 C17 C8 -179.7(8) . . . 5_667 ?
S2A C1 C11A C8A 6(10) . . . . ?
S2A C1 C12 S1 -167.6(8) . . . . ?
S2A C1 C12 C20 8.0(9) . . . . ?
S2A C7A C8A C11A 4(15) . . . . ?
S2A C7A C8A C17A -178(10) . . . 5_667 ?
S2A C7A C17A C8A 177(11) . . . 5_667 ?
C1 S2 C7 C8 -0.8(7) . . . . ?
C1 S2 C7 C17 179.1(8) . . . . ?
C1 S2A C7A C8A -1(10) . . . . ?
C1 S2A C7A C17A -178(12) . . . . ?
C1 C12 C20 C27 -175.8(4) . . . . ?
C2 C5 C6 C9 -178.5(6) . . . . ?
C2 C5 C22 C4 -179.3(5) . . . . ?
C2 C5 C22 B1 0.6(7) . . . . ?
C3 C18 C25 C14 178.4(5) . . . . ?
C4 C22 B1 C16 -121.3(5) . . . . ?
C4 C22 B1 C23 58.9(6) . . . . ?
C5 C6 C9 C19 -2.3(9) . . . . ?
C5 C6 C9 C24 177.4(6) . . . . ?
C5 C22 B1 C16 58.7(6) . . . . ?
C5 C22 B1 C23 -121.0(5) . . . . ?
C6 C5 C22 C4 -0.2(7) . . . . ?
C6 C5 C22 B1 179.8(5) . . . . ?
C6 C9 C19 C4 0.3(9) . . . . ?
C7 S2 C1 C11 0.6(5) . . . . ?
C7 S2 C1 C12 -175.5(4) . . . . ?
C7 C8 C11 C1 -0.4(12) . . . . ?
C7A S2A C1 C11A -3(6) . . . . ?
C7A S2A C1 C12 177(5) . . . . ?
C7A C8A C11A C1 -6(15) . . . . ?
C8 C7 C17 C8 0.2(15) . . . 5_667 ?
C8A C7A C17A C8A 0(25) . . . 5_667 ?
C10 C4 C19 C9 179.3(6) . . . . ?
C10 C4 C22 C5 -179.2(5) . . . . ?
C10 C4 C22 B1 0.8(8) . . . . ?
C11 C1 C12 S1 -165.6(5) . . . . ?
C11 C1 C12 C20 10.0(8) . . . . ?
C11A C1 C12 S1 11(5) . . . . ?
C11A C1 C12 C20 -173(5) . . . . ?
C12 S1 C23 C27 0.8(3) . . . . ?
C12 S1 C23 B1 -176.9(3) . . . . ?
C12 C1 C11 C8 175.5(6) . . . . ?
C12 C1 C11A C8A -173(7) . . . . ?
C12 C20 C27 C23 0.4(6) . . . . ?
C13 C14 C21 C26 177.9(5) . . . . ?
C13 C14 C25 C18 -179.5(5) . . . . ?
C14 C21 C26 C15 178.1(5) . . . . ?
C14 C21 C26 C16 0.9(7) . . . . ?
C16 C18 C25 C14 2.4(7) . . . . ?
C17 C7 C8 C11 -179.1(8) . . . . ?
C17 C7 C8 C17 -0.2(16) . . . 5_667 ?
C17 C8 C11 C1 -179.1(9) 5_667 . . . ?
C17A C7A C8A C11A -178(12) . . . . ?
C17A C7A C8A C17A 0(23) . . . 5_667 ?
C17A C8A C11A C1 176(14) 5_667 . . . ?
C18 C16 C26 C15 -175.0(5) . . . . ?
C18 C16 C26 C21 2.1(7) . . . . ?
C18 C16 B1 C22 -116.6(5) . . . . ?
C18 C16 B1 C23 63.1(6) . . . . ?
C19 C4 C22 C5 -1.8(7) . . . . ?
C19 C4 C22 B1 178.3(5) . . . . ?
C21 C14 C25 C18 0.7(7) . . . . ?
C22 C4 C19 C9 1.8(9) . . . . ?
C22 C5 C6 C9 2.3(9) . . . . ?
C23 S1 C12 C1 175.7(3) . . . . ?
C23 S1 C12 C20 -0.6(3) . . . . ?
C24 C9 C19 C4 -179.5(6) . . . . ?
C25 C14 C21 C26 -2.3(7) . . . . ?
C26 C16 C18 C3 -179.5(4) . . . . ?
C26 C16 C18 C25 -3.7(7) . . . . ?
C26 C16 B1 C22 64.7(6) . . . . ?
C26 C16 B1 C23 -115.6(5) . . . . ?
C27 C23 B1 C16 -169.7(4) . . . . ?
C27 C23 B1 C22 10.0(6) . . . . ?
B1 C16 C18 C3 1.8(7) . . . . ?
B1 C16 C18 C25 177.6(4) . . . . ?
B1 C16 C26 C15 3.8(7) . . . . ?
B1 C16 C26 C21 -179.1(4) . . . . ?
B1 C23 C27 C20 176.7(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.040 365 78 ' '
2 0.500 0.000 -0.012 365 78 ' '
