#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:08:48 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133738.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_7133738
loop_
_publ_author_name
'Kumagai, Shohei'
'Ishida, Takumi'
'Kakiuchi, Shin'
'Yamagishi, Masakazu'
'Sato, Hiroyasu'
'Ishii, Hiroyuki'
'Nishihara, Yasushi'
'Okamoto, Toshihiro'
_publ_section_title
;
 Thiophene-fused fulminenes (FuDTs): promising platforms for high-mobility
 organic semiconductors with a zigzag shape.
;
_journal_issue                   79
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11152
_journal_page_last               11155
_journal_paper_doi               10.1039/d4cc02767a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C30 H16 S2'
_chemical_formula_sum            'C30 H16 S2'
_chemical_formula_weight         440.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-08-17 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.602(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.7888(18)
_cell_length_b                   7.9386(8)
_cell_length_c                   6.7725(6)
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    298
_cell_measurement_theta_max      73.4510
_cell_measurement_theta_min      2.3140
_cell_volume                     1009.12(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -28.00   0.50    5.00    --  -68.75 125.00 120.00   90
  2  ω    -98.00 -33.00   0.50    5.00    --  -68.75  15.00 120.00  130
  3  ω    -63.00 -28.00   0.50    5.00    --  -68.75 125.00 150.00   70
  4  ω    -84.00 -59.00   0.50    5.00    --  -68.75  15.00-150.00   50
  5  ω     30.00  84.00   0.50    5.00    --   69.39-125.00  30.00  108
  6  ω     50.00  96.00   0.50    5.00    --   69.39 -15.00 120.00   92
  7  ω    -70.00 -35.00   0.50    5.00    --  -69.93 125.00 -90.00   70
  8  ω    -79.00 -53.00   0.50    5.00    --  -69.93   0.00-180.00   52
  9  ω   -111.00 -51.00   0.50    5.00    --  -69.93 -15.00  90.00  120
 10  ω    -69.00 -42.00   0.50    5.00    --  -80.25 125.00  90.00   54
 11  ω    -77.00 -45.00   0.50    5.00    --  -80.25  15.00-180.00   64
 12  ω   -106.00 -55.00   0.50    5.00    --  -80.25 125.00  60.00  102
 13  ω    -88.00 -48.00   0.50    5.00    --  -80.25  15.00  30.00   80
 14  ω   -112.00 -76.00   0.50    5.00    --  -80.25   0.00-180.00   72
 15  ω   -105.00 -47.00   0.50    5.00    --  -80.25 125.00-120.00  116
 16  ω    -79.00 -39.00   0.50    5.00    --  -80.25 125.00 150.00   80
 17  ω     30.00  56.00   0.50    5.00    --   69.39-125.00   0.00   52
 18  ω     71.00  96.00   0.50    5.00    --   69.39-125.00   0.00   50
 19  ω    -65.00 -40.00   0.50    5.00    --  -69.93 -15.00 -90.00   50
 20  ω   -101.00 -61.00   0.50    5.00    --  -80.25 -15.00-180.00   80
 21  ω     26.00  94.00   0.50    5.00    --   67.84-125.00 -60.00  136
 22  ω     39.00 111.00   0.50    5.00    --   67.84  15.00 -30.00  144
 23  ω     39.00 111.00   0.50    5.00    --   67.84  15.00  30.00  144
 24  ω   -112.00 -39.00   0.50    5.00    --  -68.75 -15.00 150.00  146
 25  ω   -113.00 -40.00   0.50    5.00    --  -69.93 -15.00   0.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0633014000
_diffrn_orient_matrix_UB_12      -0.1211148000
_diffrn_orient_matrix_UB_13      -0.0377084000
_diffrn_orient_matrix_UB_21      0.0055216000
_diffrn_orient_matrix_UB_22      0.0242974000
_diffrn_orient_matrix_UB_23      -0.2244188000
_diffrn_orient_matrix_UB_31      0.0519545000
_diffrn_orient_matrix_UB_32      -0.1497593000
_diffrn_orient_matrix_UB_33      -0.0058582000
_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  0.0813
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.987
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
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    1.450
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0786
_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)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1111
_reflns_number_total             1991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02767a2.cif
_cod_data_source_block           fu-dt-b
_cod_depositor_comments
'Adding full bibliography for 7133737--7133738.cif.'
_cod_database_code               7133738
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H S'
_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   0.993
_shelx_estimated_absorpt_t_min   0.628
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
S1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
S1 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 S1A, C1A, C2A, C3A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1A)=Sof(C11A)=Sof(C12A)=Sof(C5A)=Sof(C15A)=Sof(C6A)=Sof(C4A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C3A)=Sof(C10A)=Sof(H10A)=Sof(C2A)=Sof(H2A)=
 Sof(C1A)=Sof(H1A)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=1-
 FVAR(1)
 Sof(S1)=Sof(C11)=Sof(C12)=Sof(C5)=Sof(C15)=Sof(C6)=Sof(C4)=Sof(C14)=Sof(H14)=
 Sof(C13)=Sof(H13)=Sof(C3)=Sof(C10)=Sof(H10)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=
 Sof(C7)=Sof(H7)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C10(H10), C2(H2), C1(H1), C7(H7), C9(H9), C8(H8),
 C14A(H14A), C13A(H13A), C10A(H10A), C2A(H2A), C1A(H1A), C7A(H7A), C9A(H9A),
 C8A(H8A)
;
_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 4.305
_oxdiff_exptl_absorpt_empirical_full_min 0.362
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.11050(9) 0.5990(2) 0.5351(2) 0.0870(7) Uani 0.642(3) 1 d . U P A 1
C11 C 0.4005(4) 0.5362(12) 0.4975(11) 0.0527(19) Uani 0.642(3) 1 d . . P A 1
C12 C 0.3819(4) 0.4653(10) 0.6813(11) 0.0504(17) Uani 0.642(3) 1 d . . P A 1
C5 C 0.2569(4) 0.5327(9) 0.6140(10) 0.0520(16) Uani 0.642(3) 1 d . . P A 1
C15 C 0.5268(4) 0.4660(10) 0.5605(11) 0.0496(18) Uani 0.642(3) 1 d . . P A 1
C6 C 0.3104(4) 0.4670(9) 0.7420(10) 0.0512(16) Uani 0.642(3) 1 d . . P A 1
C4 C 0.1849(4) 0.5269(10) 0.6679(11) 0.0622(17) Uani 0.642(3) 1 d . U P A 1
C14 C 0.5073(3) 0.3991(9) 0.7460(8) 0.0546(15) Uani 0.642(3) 1 d . . P A 1
H14 H 0.542667 0.354533 0.831136 0.066 Uiso 0.642(3) 1 calc R U P A 1
C13 C 0.4398(3) 0.3982(8) 0.8016(8) 0.0567(15) Uani 0.642(3) 1 d . . P A 1
H13 H 0.430121 0.351944 0.923704 0.068 Uiso 0.642(3) 1 calc R U P A 1
C3 C 0.1662(4) 0.4535(9) 0.8492(9) 0.0645(18) Uani 0.642(3) 1 d . U P A 1
C10 C 0.3431(3) 0.6060(8) 0.3758(8) 0.0557(13) Uani 0.642(3) 1 d . . P A 1
H10 H 0.353532 0.653806 0.255145 0.067 Uiso 0.642(3) 1 calc R U P A 1
C2 C 0.0903(6) 0.4536(18) 0.8681(16) 0.084(3) Uani 0.642(3) 1 d . U P A 1
H2 H 0.066771 0.404650 0.971538 0.100 Uiso 0.642(3) 1 calc R U P A 1
C1 C 0.0580(8) 0.535(2) 0.713(2) 0.097(4) Uani 0.642(3) 1 d . U P A 1
H1 H 0.009161 0.555220 0.706291 0.116 Uiso 0.642(3) 1 calc R U P A 1
C7 C 0.2883(4) 0.3943(11) 0.9252(10) 0.0653(19) Uani 0.642(3) 1 d . . P A 1
H7 H 0.322900 0.347650 1.011294 0.078 Uiso 0.642(3) 1 calc R U P A 1
C9 C 0.2759(4) 0.6052(11) 0.4281(10) 0.0643(17) Uani 0.642(3) 1 d . . P A 1
H9 H 0.240658 0.651949 0.344165 0.077 Uiso 0.642(3) 1 calc R U P A 1
C8 C 0.2211(3) 0.3910(6) 0.9758(7) 0.0619(13) Uani 0.642(3) 1 d . . P A 1
H8 H 0.210143 0.346490 1.097726 0.074 Uiso 0.642(3) 1 calc R U P A 1
S1A S 0.16534(17) 0.3727(3) 1.0063(4) 0.0779(12) Uani 0.358(3) 1 d . U P A 2
C11A C 0.4157(6) 0.4696(17) 0.6486(18) 0.050(3) Uani 0.358(3) 1 d . . P A 2
C12A C 0.3649(7) 0.537(2) 0.515(2) 0.052(3) Uani 0.358(3) 1 d . . P A 2
C5A C 0.2722(7) 0.4633(18) 0.746(2) 0.055(3) Uani 0.358(3) 1 d . . P A 2
C15A C 0.5090(8) 0.5364(19) 0.4091(18) 0.058(4) Uani 0.358(3) 1 d . . P A 2
C6A C 0.2882(8) 0.5445(16) 0.564(2) 0.060(4) Uani 0.358(3) 1 d . . P A 2
C4A C 0.1985(7) 0.4669(15) 0.795(2) 0.061(3) Uani 0.358(3) 1 d . U P A 2
C14A C 0.4541(6) 0.6121(17) 0.2852(17) 0.063(3) Uani 0.358(3) 1 d . . P A 2
H14A H 0.465677 0.665285 0.168548 0.076 Uiso 0.358(3) 1 calc R U P A 2
C13A C 0.3838(5) 0.6064(13) 0.3387(12) 0.049(2) Uani 0.358(3) 1 d . . P A 2
H13A H 0.348506 0.650566 0.253070 0.059 Uiso 0.358(3) 1 calc R U P A 2
C3A C 0.1451(8) 0.5309(17) 0.675(2) 0.069(3) Uani 0.358(3) 1 d . U P A 2
C10A C 0.3968(6) 0.3969(15) 0.8280(16) 0.058(3) Uani 0.358(3) 1 d . . P A 2
H10A H 0.431733 0.347951 0.911043 0.070 Uiso 0.358(3) 1 calc R U P A 2
C2A C 0.0718(13) 0.490(4) 0.754(4) 0.080(5) Uani 0.358(3) 1 d . U P A 2
H2A H 0.027966 0.511578 0.690248 0.096 Uiso 0.358(3) 1 calc R U P A 2
C1A C 0.0821(12) 0.417(3) 0.933(3) 0.083(5) Uani 0.358(3) 1 d . U P A 2
H1A H 0.044146 0.392797 1.011418 0.099 Uiso 0.358(3) 1 calc R U P A 2
C7A C 0.2337(7) 0.610(2) 0.447(2) 0.074(4) Uani 0.358(3) 1 d . . P A 2
H7A H 0.243974 0.659980 0.327069 0.088 Uiso 0.358(3) 1 calc R U P A 2
C9A C 0.3252(6) 0.3976(17) 0.8836(17) 0.059(3) Uani 0.358(3) 1 d . . P A 2
H9A H 0.312814 0.356536 1.006008 0.071 Uiso 0.358(3) 1 calc R U P A 2
C8A C 0.1660(4) 0.6049(12) 0.5005(13) 0.064(2) Uani 0.358(3) 1 d . . P A 2
H8A H 0.131060 0.653097 0.416667 0.076 Uiso 0.358(3) 1 calc R U P A 2
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 0 0 0.0020
-12 0 0 0.0014
0 -5 0 0.1182
-5 3 -3 0.0350
6 -3 -3 0.0638
3 -1 -4 0.0612
3 -2 4 0.0582
-5 3 3 0.0719
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
C1 S1 C4 90.8(5) . . ?
C12 C11 C15 120.5(8) . 3_666 ?
C12 C11 C10 116.4(7) . . ?
C10 C11 C15 123.0(7) . 3_666 ?
C11 C12 C13 115.7(7) . . ?
C6 C12 C11 121.5(7) . . ?
C6 C12 C13 122.8(7) . . ?
C6 C5 C4 119.8(8) . . ?
C6 C5 C9 119.3(8) . . ?
C4 C5 C9 120.9(6) . . ?
C15 C15 C11 121.3(9) 3_666 3_666 ?
C15 C15 C14 117.4(9) 3_666 . ?
C14 C15 C11 121.4(7) . 3_666 ?
C12 C6 C7 123.8(7) . . ?
C5 C6 C12 119.1(7) . . ?
C5 C6 C7 117.0(8) . . ?
C5 C4 S1 128.0(6) . . ?
C3 C4 S1 111.2(5) . . ?
C3 C4 C5 120.9(8) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.3(6) . . ?
C13 C14 H14 118.9 . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.9(6) . . ?
C14 C13 H13 118.6 . . ?
C4 C3 C2 111.3(7) . . ?
C8 C3 C4 118.1(7) . . ?
C8 C3 C2 130.6(7) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 C11 122.9(6) . . ?
C9 C10 H10 118.5 . . ?
C3 C2 H2 125.0 . . ?
C1 C2 C3 110.0(10) . . ?
C1 C2 H2 125.0 . . ?
S1 C1 H1 121.7 . . ?
C2 C1 S1 116.5(11) . . ?
C2 C1 H1 121.7 . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.0(6) . . ?
C8 C7 H7 118.5 . . ?
C5 C9 H9 119.6 . . ?
C10 C9 C5 120.7(7) . . ?
C10 C9 H9 119.6 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.3(6) . . ?
C7 C8 H8 119.4 . . ?
C1A S1A C4A 91.7(7) . . ?
C12A C11A C15A 118.2(13) . 3_666 ?
C12A C11A C10A 121.9(14) . . ?
C10A C11A C15A 119.7(12) . 3_666 ?
C11A C12A C6A 120.6(13) . . ?
C13A C12A C11A 121.5(13) . . ?
C13A C12A C6A 117.9(12) . . ?
C6A C5A C4A 115.7(14) . . ?
C9A C5A C6A 123.9(13) . . ?
C9A C5A C4A 120.1(12) . . ?
C15A C15A C14A 119.1(19) 3_666 . ?
C5A C6A C12A 114.5(12) . . ?
C7A C6A C12A 126.1(14) . . ?
C7A C6A C5A 119.2(16) . . ?
C5A C4A S1A 124.3(11) . . ?
C3A C4A S1A 111.6(10) . . ?
C3A C4A C5A 123.8(14) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A C15A 120.2(13) . . ?
C13A C14A H14A 119.9 . . ?
C12A C13A C14A 121.8(10) . . ?
C12A C13A H13A 119.1 . . ?
C14A C13A H13A 119.1 . . ?
C4A C3A C2A 110.9(14) . . ?
C4A C3A C8A 116.0(14) . . ?
C8A C3A C2A 132.8(15) . . ?
C11A C10A H10A 119.7 . . ?
C11A C10A C9A 120.6(12) . . ?
C9A C10A H10A 119.7 . . ?
C3A C2A H2A 125.9 . . ?
C1A C2A C3A 108.2(18) . . ?
C1A C2A H2A 125.9 . . ?
S1A C1A H1A 121.4 . . ?
C2A C1A S1A 117.2(16) . . ?
C2A C1A H1A 121.4 . . ?
C6A C7A H7A 119.1 . . ?
C8A C7A C6A 121.7(14) . . ?
C8A C7A H7A 119.1 . . ?
C5A C9A H9A 121.0 . . ?
C10A C9A C5A 118.0(11) . . ?
C10A C9A H9A 121.0 . . ?
C3A C8A H8A 118.3 . . ?
C7A C8A C3A 123.5(11) . . ?
C7A C8A H8A 118.3 . . ?
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 C4 1.725(8) . ?
S1 C1 1.670(16) . ?
C11 C12 1.424(10) . ?
C11 C15 1.439(10) 3_666 ?
C11 C10 1.439(9) . ?
C12 C6 1.421(10) . ?
C12 C13 1.433(9) . ?
C5 C6 1.399(10) . ?
C5 C4 1.418(10) . ?
C5 C9 1.444(9) . ?
C15 C15 1.378(15) 3_666 ?
C15 C14 1.427(9) . ?
C6 C7 1.446(9) . ?
C4 C3 1.417(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.339(8) . ?
C13 H13 0.9300 . ?
C3 C2 1.438(13) . ?
C3 C8 1.403(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.327(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.353(12) . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.323(9) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
S1A C4A 1.751(14) . ?
S1A C1A 1.66(2) . ?
C11A C12A 1.394(19) . ?
C11A C15A 1.485(19) 3_666 ?
C11A C10A 1.405(15) . ?
C12A C6A 1.494(19) . ?
C12A C13A 1.374(16) . ?
C5A C6A 1.435(17) . ?
C5A C4A 1.440(17) . ?
C5A C9A 1.43(2) . ?
C15A C15A 1.42(2) 3_666 ?
C15A C14A 1.432(18) . ?
C6A C7A 1.37(2) . ?
C4A C3A 1.36(2) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.386(15) . ?
C13A H13A 0.9300 . ?
C3A C2A 1.54(3) . ?
C3A C8A 1.390(16) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.414(16) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.35(2) . ?
C1A H1A 0.9300 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.340(16) . ?
C9A H9A 0.9300 . ?
C8A H8A 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 C4 C3 C2 2.4(10) . . . . ?
S1 C4 C3 C8 -179.0(5) . . . . ?
C11 C12 C6 C5 3.1(11) . . . . ?
C11 C12 C6 C7 178.9(7) . . . . ?
C11 C12 C13 C14 -0.8(10) . . . . ?
C11 C15 C14 C13 -179.2(7) 3_666 . . . ?
C11 C10 C9 C5 0.0(11) . . . . ?
C12 C11 C10 C9 -0.3(11) . . . . ?
C12 C6 C7 C8 -177.2(7) . . . . ?
C5 C6 C7 C8 -1.4(11) . . . . ?
C5 C4 C3 C2 -177.0(8) . . . . ?
C5 C4 C3 C8 1.7(10) . . . . ?
C15 C11 C12 C6 179.6(7) 3_666 . . . ?
C15 C11 C12 C13 1.6(11) 3_666 . . . ?
C15 C11 C10 C9 178.8(8) 3_666 . . . ?
C15 C15 C14 C13 1.2(13) 3_666 . . . ?
C15 C14 C13 C12 -0.6(11) . . . . ?
C6 C12 C13 C14 -178.8(7) . . . . ?
C6 C5 C4 S1 -179.9(6) . . . . ?
C6 C5 C4 C3 -0.8(11) . . . . ?
C6 C5 C9 C10 1.8(11) . . . . ?
C6 C7 C8 C3 2.4(10) . . . . ?
C4 S1 C1 C2 -3.2(15) . . . . ?
C4 C5 C6 C12 176.6(7) . . . . ?
C4 C5 C6 C7 0.5(10) . . . . ?
C4 C5 C9 C10 -178.1(7) . . . . ?
C4 C3 C2 C1 -4.5(15) . . . . ?
C4 C3 C8 C7 -2.5(9) . . . . ?
C13 C12 C6 C5 -179.0(7) . . . . ?
C13 C12 C6 C7 -3.3(11) . . . . ?
C3 C2 C1 S1 5.0(19) . . . . ?
C10 C11 C12 C6 -1.3(11) . . . . ?
C10 C11 C12 C13 -179.3(7) . . . . ?
C2 C3 C8 C7 175.8(10) . . . . ?
C1 S1 C4 C5 179.6(10) . . . . ?
C1 S1 C4 C3 0.3(9) . . . . ?
C9 C5 C6 C12 -3.3(10) . . . . ?
C9 C5 C6 C7 -179.4(7) . . . . ?
C9 C5 C4 S1 0.0(11) . . . . ?
C9 C5 C4 C3 179.1(7) . . . . ?
C8 C3 C2 C1 177.0(11) . . . . ?
S1A C4A C3A C2A -3.9(19) . . . . ?
S1A C4A C3A C8A -178.5(9) . . . . ?
C11A C12A C6A C5A -5.7(19) . . . . ?
C11A C12A C6A C7A 178.8(14) . . . . ?
C11A C12A C13A C14A 0(2) . . . . ?
C11A C15A C14A C13A 176.1(12) 3_666 . . . ?
C11A C10A C9A C5A 4.4(18) . . . . ?
C12A C11A C10A C9A -3.2(19) . . . . ?
C12A C6A C7A C8A 177.2(12) . . . . ?
C5A C6A C7A C8A 2(2) . . . . ?
C5A C4A C3A C2A 170.6(17) . . . . ?
C5A C4A C3A C8A -4.0(19) . . . . ?
C15A C11A C12A C6A 179.2(13) 3_666 . . . ?
C15A C11A C12A C13A -4(2) 3_666 . . . ?
C15A C11A C10A C9A -178.4(12) 3_666 . . . ?
C15A C15A C14A C13A -3(2) 3_666 . . . ?
C15A C14A C13A C12A 3.6(19) . . . . ?
C6A C12A C13A C14A 177.0(12) . . . . ?
C6A C5A C4A S1A 178.5(9) . . . . ?
C6A C5A C4A C3A 4.7(19) . . . . ?
C6A C5A C9A C10A -6.8(19) . . . . ?
C6A C7A C8A C3A -1(2) . . . . ?
C4A S1A C1A C2A 4(2) . . . . ?
C4A C5A C6A C12A -179.3(11) . . . . ?
C4A C5A C6A C7A -3.4(18) . . . . ?
C4A C5A C9A C10A -179.9(12) . . . . ?
C4A C3A C2A C1A 6(3) . . . . ?
C4A C3A C8A C7A 2.1(19) . . . . ?
C13A C12A C6A C5A 177.4(12) . . . . ?
C13A C12A C6A C7A 2(2) . . . . ?
C3A C2A C1A S1A -6(3) . . . . ?
C10A C11A C12A C6A 4(2) . . . . ?
C10A C11A C12A C13A -179.3(12) . . . . ?
C2A C3A C8A C7A -171(2) . . . . ?
C1A S1A C4A C5A -174.1(14) . . . . ?
C1A S1A C4A C3A 0.4(14) . . . . ?
C9A C5A C6A C12A 7.3(19) . . . . ?
C9A C5A C6A C7A -176.9(14) . . . . ?
C9A C5A C4A S1A -7.8(17) . . . . ?
C9A C5A C4A C3A 178.4(13) . . . . ?
C8A C3A C2A C1A 179.8(19) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.1939 -0.0851 -0.1539 -0.7558 0.0998 0.6472
-12.1939 0.0851 0.1539 0.7558 -0.0998 -0.6472
0.0331 -5.1462 -0.1938 0.6285 -0.0814 0.7735
-5.0003 2.7799 -3.1499 0.0986 0.7468 -0.6577
6.2825 -3.0389 -2.8369 0.0773 0.5975 0.7981
3.4400 -1.4955 -4.0737 0.1170 0.8969 0.4266
3.0382 -2.0037 4.0092 -0.1008 -0.9317 0.4344
-5.0013 2.9924 2.9960 -0.1588 -0.6273 -0.7255
