#------------------------------------------------------------------------------
#$Date: 2026-03-05 01:51:22 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304812 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576773.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_1576773
loop_
_publ_author_name
'He, Zhanhui'
'Yang, Li'
'Zhou, Menghang'
'Zhong, Yue'
'Liu, Zheng'
'Zhang, Ziao'
'Xia, Feiyang'
'Deng, Xuezhe'
'Yan, Shuang'
'Xu, Cheng'
'Zhang, Cheng'
'Yin, Guodong'
_publ_section_title
;
 Rh(iii)-catalyzed heteroannular-selective heteroarylation of biaryls:
 facile access to heteroacenes with sulfur-embedded 5-7 ring topology.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              4594
_journal_page_last               4600
_journal_paper_doi               10.1039/d5sc08209a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C20 H12 S2'
_chemical_formula_sum            'C20 H12 S2'
_chemical_formula_weight         316.42
_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             2023-09-06
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.545(4)
_cell_angle_beta                 90.845(2)
_cell_angle_gamma                103.498(4)
_cell_formula_units_Z            4
_cell_length_a                   9.7309(3)
_cell_length_b                   11.2753(6)
_cell_length_c                   14.8333(3)
_cell_measurement_reflns_used    6591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0550
_cell_measurement_theta_min      4.2150
_cell_volume                     1511.25(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_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  60.00   0.50    0.20    --   43.99 -43.00 -30.00   80
  2  ω     33.00 110.00   0.50    0.20    --   96.32 -33.00 -30.00  154
  3  ω     75.00 168.00   0.50    0.20    --   96.32  17.00 -30.00  186
  4  ω     78.00 104.00   0.50    0.20    --   43.99  32.00-120.00   52
  5  ω     82.00 107.00   0.50    0.20    --   43.99  20.00-129.00   50
  6  ω     95.00 144.00   0.50    0.20    --   96.32  20.00-129.00   98
  7  ω     61.00 111.00   0.50    0.20    --   43.99 138.00 -30.00  100
  8  ω    131.00 158.00   0.50    0.20    --   96.32  25.00  60.00   54
  9  ω     99.00 128.00   0.50    0.20    --   96.32  25.00  60.00   58
 10  ω     45.00  70.00   0.50    0.20    --   96.32 -20.00  62.00   50
 11  ω     13.00  51.00   0.50    0.20    --   43.99 -20.00  62.00   76
 12  ω     31.00  84.00   0.50    0.20    --   43.99  32.00  90.00  106
 13  ω     34.00 101.00   0.50    0.20    --   96.32 -33.00 120.00  134
 14  ω     41.00 127.00   0.50    0.20    --   96.32 -87.00 150.00  172
 15  ω     34.00 115.00   0.50    0.20    --   96.32 -59.00 150.00  162
 16  ω     30.00 113.00   0.50    0.20    --   96.32-117.00 150.00  166
 17  ω    -27.00   9.00   0.50    0.20    --   43.99 -20.00  62.00   72
 18  ω     -6.00  51.00   0.50    0.20    --   43.99-104.00   0.00  114
 19  ω    -22.00   9.00   0.50    0.20    --   43.99 -43.00 -30.00   62
 20  ω    -64.00 -38.00   0.50    0.20    --  -42.11 -20.00  62.00   52
 21  ω      0.00  25.00   0.50    0.20    --  -42.11  43.00 -60.00   50
 22  ω     27.00  73.00   0.50    0.20    --   43.99  20.00-129.00   92
 23  ω     36.00  98.00   0.50    0.20    --   96.32 -25.00-180.00  124
 24  ω     19.00  73.00   0.50    0.20    --   43.99-104.00-150.00  108
 25  ω    -42.00 -15.00   0.50    0.20    --  -42.11  20.00-129.00   54
 26  ω    -39.00 -14.00   0.50    0.20    --  -42.11  43.00 -60.00   50
 27  ω    -62.00  18.00   0.50    0.20    --  -42.11  77.00 -30.00  160
 28  ω    -61.00 -35.00   0.50    0.20    --  -94.45  59.00  30.00   52
 29  ω    -59.00 -27.00   0.50    0.20    --  -94.45  96.00  60.00   64
 30  ω    -91.00 -37.00   0.50    0.20    --  -42.11 138.00  60.00  108
 31  ω    -50.00 -21.00   0.50    0.20    --  -94.45  96.00 120.00   58
 32  ω    -97.00 -72.00   0.50    0.20    --  -42.11 -20.00  62.00   50
 33  ω   -109.00 -61.00   0.50    0.20    --  -94.45  25.00  90.00   96
 34  ω   -118.00 -26.00   0.50    0.20    --  -94.45  68.00 120.00  184
 35  ω   -108.00 -65.00   0.50    0.20    --  -94.45  96.00 120.00   86
 36  ω   -134.00 -76.00   0.50    0.20    --  -94.45 -20.00  62.00  116
 37  ω    -90.00 -65.00   0.50    0.20    --  -42.11-138.00 150.00   50
 38  ω   -102.00 -77.00   0.50    0.20    --  -42.11-138.00  30.00   50
 39  ω   -158.00 -70.00   0.50    0.20    --  -94.45 -68.00  30.00  176
 40  ω    -76.00 -37.00   0.50    0.20    --  -94.45  50.00 -30.00   78
 41  ω   -107.00 -79.00   0.50    0.20    --  -94.45  50.00 -30.00   56
 42  ω   -127.00 -53.00   0.50    0.20    --  -94.45 145.00 -90.00  148
 43  ω    -66.00 -41.00   0.50    0.20    --  -94.45 145.00 -60.00   50
 44  ω   -109.00 -65.00   0.50    0.20    --  -94.45 117.00-120.00   88
 45  ω    -98.00 -27.00   0.50    0.20    --  -94.45 117.00 -90.00  142
 46  ω    -93.00 -55.00   0.50    0.20    --  -94.45  20.00-129.00   76
 47  ω   -115.00 -90.00   0.50    0.20    --  -94.45 145.00 -60.00   50
 48  ω     76.00 102.00   0.50    0.20    --   43.99 138.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0545915000
_diffrn_orient_matrix_UB_12      0.1460212000
_diffrn_orient_matrix_UB_13      0.0236382000
_diffrn_orient_matrix_UB_21      -0.1527867000
_diffrn_orient_matrix_UB_22      0.0113658000
_diffrn_orient_matrix_UB_23      -0.0152180000
_diffrn_orient_matrix_UB_31      -0.0196713000
_diffrn_orient_matrix_UB_32      0.0139392000
_diffrn_orient_matrix_UB_33      0.1050616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9924
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         4.222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0993
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2737
_refine_ls_wR_factor_ref         0.2849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8718
_reflns_number_total             9924
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9885° 
 around [0.00 1.00 -0.00] (reciprocal) or [0.26 0.94 0.21] (direct)
;
_cod_data_source_file            d5sc08209a2.cif
_cod_data_source_block           l-1_twin1_hklf4
_cod_original_cell_volume        1511.24(11)
_cod_database_code               1576773
_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   0.835
_shelx_estimated_absorpt_t_min   0.456
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.552(2)
 0.448(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39)
;
_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 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.348
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 0.21651(10) 0.57852(8) 0.51744(6) 0.0459(3) Uani 1 1 d . . . . .
S2 S 0.35611(12) 0.57074(9) 0.24416(6) 0.0514(3) Uani 1 1 d . . . . .
C1 C 0.2943(4) 0.4517(3) 0.4750(2) 0.0405(8) Uani 1 1 d . . . . .
C2 C 0.3112(4) 0.3614(3) 0.5194(3) 0.0492(9) Uani 1 1 d . . . . .
H2 H 0.277377 0.363392 0.577988 0.059 Uiso 1 1 calc R . . . .
C3 C 0.3787(5) 0.2702(4) 0.4747(3) 0.0526(10) Uani 1 1 d . . . . .
H3 H 0.391165 0.209759 0.503579 0.063 Uiso 1 1 calc R . . . .
C4 C 0.4289(4) 0.2661(3) 0.3871(3) 0.0508(9) Uani 1 1 d . . . . .
H4 H 0.473786 0.202635 0.357907 0.061 Uiso 1 1 calc R . . . .
C5 C 0.4133(4) 0.3543(3) 0.3427(3) 0.0462(8) Uani 1 1 d . . . . .
H5 H 0.448128 0.351449 0.284272 0.055 Uiso 1 1 calc R . . . .
C6 C 0.3444(4) 0.4486(3) 0.3867(2) 0.0383(7) Uani 1 1 d . . . . .
C7 C 0.3173(4) 0.5514(3) 0.3550(2) 0.0392(7) Uani 1 1 d . . . . .
C8 C 0.2497(4) 0.6272(3) 0.4168(2) 0.0400(7) Uani 1 1 d . . . . .
C9 C 0.2034(4) 0.7376(3) 0.4060(2) 0.0404(7) Uani 1 1 d . . . . .
C10 C 0.0714(4) 0.7537(3) 0.4355(3) 0.0476(8) Uani 1 1 d . . . . .
H10 H 0.017934 0.696423 0.463581 0.057 Uiso 1 1 calc R . . . .
C11 C 0.0184(5) 0.8518(4) 0.4240(3) 0.0581(10) Uani 1 1 d . . . . .
H11 H -0.069744 0.860530 0.444073 0.070 Uiso 1 1 calc R . . . .
C12 C 0.0974(5) 0.9374(4) 0.3823(3) 0.0574(10) Uani 1 1 d . . . . .
H12 H 0.061360 1.002786 0.372811 0.069 Uiso 1 1 calc R . . . .
C13 C 0.2298(5) 0.9257(4) 0.3548(3) 0.0517(9) Uani 1 1 d . . . . .
H13 H 0.282980 0.985219 0.328425 0.062 Uiso 1 1 calc R . . . .
C14 C 0.2859(4) 0.8264(3) 0.3656(2) 0.0426(8) Uani 1 1 d . . . . .
C15 C 0.4345(4) 0.8291(3) 0.3400(3) 0.0431(8) Uani 1 1 d . . . . .
C16 C 0.5378(5) 0.9450(4) 0.3712(3) 0.0545(10) Uani 1 1 d . . . . .
H16 H 0.513730 1.015979 0.410908 0.065 Uiso 1 1 calc R . . . .
C17 C 0.6748(5) 0.9568(5) 0.3444(4) 0.0651(12) Uani 1 1 d . . . . .
H17 H 0.741546 1.034764 0.366132 0.078 Uiso 1 1 calc R . . . .
C18 C 0.7120(5) 0.8524(5) 0.2854(4) 0.0703(13) Uani 1 1 d . . . . .
H18 H 0.803062 0.860422 0.265675 0.084 Uiso 1 1 calc R . . . .
C19 C 0.6138(5) 0.7363(4) 0.2558(3) 0.0610(11) Uani 1 1 d . . . . .
H19 H 0.639825 0.665759 0.217114 0.073 Uiso 1 1 calc R . . . .
C20 C 0.4758(4) 0.7231(4) 0.2832(3) 0.0461(8) Uani 1 1 d . . . . .
S3 S 0.32772(11) 0.58755(10) 1.02074(7) 0.0558(4) Uani 1 1 d . . . . .
S4 S 0.18843(12) 0.55422(9) 0.73810(6) 0.0512(3) Uani 1 1 d . . . . .
C21 C 0.1838(4) 0.4560(4) 0.9788(3) 0.0477(8) Uani 1 1 d . . . . .
C22 C 0.1178(5) 0.3715(4) 1.0270(3) 0.0613(11) Uani 1 1 d . . . . .
H22 H 0.151150 0.380885 1.088381 0.074 Uiso 1 1 calc R . . . .
C23 C 0.0032(6) 0.2746(4) 0.9825(3) 0.0652(12) Uani 1 1 d . . . . .
H23 H -0.041598 0.217272 1.013593 0.078 Uiso 1 1 calc R . . . .
C24 C -0.0465(5) 0.2613(4) 0.8907(3) 0.0619(11) Uani 1 1 d . . . . .
H24 H -0.124618 0.194904 0.861528 0.074 Uiso 1 1 calc R . . . .
C25 C 0.0166(5) 0.3436(4) 0.8422(3) 0.0528(9) Uani 1 1 d . . . . .
H25 H -0.017975 0.333603 0.780960 0.063 Uiso 1 1 calc R . . . .
C26 C 0.1340(4) 0.4428(3) 0.8868(3) 0.0438(8) Uani 1 1 d . . . . .
C27 C 0.2166(4) 0.5418(3) 0.8518(2) 0.0420(8) Uani 1 1 d . . . . .
C28 C 0.3221(4) 0.6244(4) 0.9150(3) 0.0454(8) Uani 1 1 d . . . . .
C29 C 0.4257(4) 0.7353(4) 0.9016(2) 0.0466(8) Uani 1 1 d . . . . .
C30 C 0.5678(4) 0.7549(4) 0.9330(3) 0.0604(11) Uani 1 1 d . . . . .
H30 H 0.593462 0.699075 0.961769 0.072 Uiso 1 1 calc R . . . .
C31 C 0.6701(5) 0.8557(5) 0.9219(3) 0.0720(13) Uani 1 1 d . . . . .
H31 H 0.764418 0.866970 0.942314 0.086 Uiso 1 1 calc R . . . .
C32 C 0.6327(5) 0.9397(5) 0.8804(4) 0.0734(14) Uani 1 1 d . . . . .
H32 H 0.701708 1.008101 0.873159 0.088 Uiso 1 1 calc R . . . .
C33 C 0.4936(5) 0.9228(4) 0.8498(3) 0.0641(12) Uani 1 1 d . . . . .
H33 H 0.470032 0.980873 0.822402 0.077 Uiso 1 1 calc R . . . .
C34 C 0.3859(4) 0.8203(4) 0.8586(3) 0.0479(9) Uani 1 1 d . . . . .
C35 C 0.2380(4) 0.8141(3) 0.8267(3) 0.0458(8) Uani 1 1 d . . . . .
C36 C 0.1909(5) 0.9260(4) 0.8502(3) 0.0577(10) Uani 1 1 d . . . . .
H36 H 0.251091 1.001181 0.888067 0.069 Uiso 1 1 calc R . . . .
C37 C 0.0567(6) 0.9283(5) 0.8186(4) 0.0731(14) Uani 1 1 d . . . . .
H37 H 0.027529 1.004008 0.836338 0.088 Uiso 1 1 calc R . . . .
C38 C -0.0334(6) 0.8184(5) 0.7610(4) 0.0718(13) Uani 1 1 d . . . . .
H38 H -0.122061 0.820125 0.737966 0.086 Uiso 1 1 calc R . . . .
C39 C 0.0093(5) 0.7060(4) 0.7378(3) 0.0589(10) Uani 1 1 d . . . . .
H39 H -0.051591 0.631447 0.699548 0.071 Uiso 1 1 calc R . . . .
C40 C 0.1418(4) 0.7028(3) 0.7707(3) 0.0460(8) 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'
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
C1 S1 C8 91.51(16) . . ?
C7 S2 C20 98.26(16) . . ?
C2 C1 S1 127.5(3) . . ?
C6 C1 S1 111.6(2) . . ?
C6 C1 C2 120.9(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 C7 111.4(3) . . ?
C5 C6 C7 129.1(3) . . ?
C6 C7 S2 123.7(3) . . ?
C8 C7 S2 122.8(3) . . ?
C8 C7 C6 113.3(3) . . ?
C7 C8 S1 112.2(3) . . ?
C7 C8 C9 127.6(3) . . ?
C9 C8 S1 120.2(3) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 C14 119.0(3) . . ?
C14 C9 C8 122.4(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.7(4) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C15 124.9(3) . . ?
C13 C14 C9 118.1(4) . . ?
C13 C14 C15 116.8(3) . . ?
C16 C15 C14 118.6(3) . . ?
C20 C15 C14 123.7(3) . . ?
C20 C15 C16 117.6(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 S2 121.4(3) . . ?
C19 C20 S2 118.5(3) . . ?
C19 C20 C15 120.2(4) . . ?
C28 S3 C21 91.29(18) . . ?
C27 S4 C40 98.12(16) . . ?
C22 C21 S3 127.4(3) . . ?
C26 C21 S3 111.7(3) . . ?
C26 C21 C22 120.9(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.5(4) . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 119.7(4) . . ?
C21 C26 C27 111.2(3) . . ?
C25 C26 C27 129.1(4) . . ?
C26 C27 S4 124.4(3) . . ?
C28 C27 S4 122.3(3) . . ?
C28 C27 C26 113.3(3) . . ?
C27 C28 S3 112.5(3) . . ?
C27 C28 C29 127.0(4) . . ?
C29 C28 S3 120.5(3) . . ?
C30 C29 C28 117.9(4) . . ?
C30 C29 C34 119.8(4) . . ?
C34 C29 C28 122.3(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 121.9(5) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 C35 125.2(3) . . ?
C33 C34 C29 117.3(4) . . ?
C33 C34 C35 117.4(4) . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 C40 116.7(4) . . ?
C40 C35 C34 124.4(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.9(4) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 S4 120.8(3) . . ?
C39 C40 S4 117.9(3) . . ?
C39 C40 C35 121.3(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 C1 1.738(3) . ?
S1 C8 1.741(3) . ?
S2 C7 1.754(3) . ?
S2 C20 1.768(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.398(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(5) . ?
C6 C7 1.444(5) . ?
C7 C8 1.356(5) . ?
C8 C9 1.467(5) . ?
C9 C10 1.398(5) . ?
C9 C14 1.410(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.401(5) . ?
C14 C15 1.496(5) . ?
C15 C16 1.400(5) . ?
C15 C20 1.400(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(6) . ?
S3 C21 1.740(4) . ?
S3 C28 1.736(4) . ?
S4 C27 1.755(4) . ?
S4 C40 1.774(4) . ?
C21 C22 1.397(5) . ?
C21 C26 1.396(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(5) . ?
C26 C27 1.444(5) . ?
C27 C28 1.352(6) . ?
C28 C29 1.476(5) . ?
C29 C30 1.400(6) . ?
C29 C34 1.410(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.406(5) . ?
C34 C35 1.488(6) . ?
C35 C36 1.395(6) . ?
C35 C40 1.405(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(6) . ?
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 C1 C2 C3 -178.5(3) . . . . ?
S1 C1 C6 C5 178.5(3) . . . . ?
S1 C1 C6 C7 -0.2(4) . . . . ?
S1 C8 C9 C10 -39.6(4) . . . . ?
S1 C8 C9 C14 141.6(3) . . . . ?
S2 C7 C8 S1 176.28(19) . . . . ?
S2 C7 C8 C9 -2.7(5) . . . . ?
C1 S1 C8 C7 -0.5(3) . . . . ?
C1 S1 C8 C9 178.6(3) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C1 C6 C7 S2 -175.9(3) . . . . ?
C1 C6 C7 C8 -0.2(4) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C2 C1 C6 C7 -179.2(3) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C7 179.1(4) . . . . ?
C5 C6 C7 S2 5.5(5) . . . . ?
C5 C6 C7 C8 -178.8(3) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C6 C7 C8 S1 0.5(4) . . . . ?
C6 C7 C8 C9 -178.5(3) . . . . ?
C7 S2 C20 C15 -59.5(3) . . . . ?
C7 S2 C20 C19 120.7(3) . . . . ?
C7 C8 C9 C10 139.3(4) . . . . ?
C7 C8 C9 C14 -39.5(5) . . . . ?
C8 S1 C1 C2 179.3(3) . . . . ?
C8 S1 C1 C6 0.4(3) . . . . ?
C8 C9 C10 C11 -177.3(4) . . . . ?
C8 C9 C14 C13 177.4(3) . . . . ?
C8 C9 C14 C15 -7.8(5) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C9 C14 C15 C16 -129.9(4) . . . . ?
C9 C14 C15 C20 52.8(5) . . . . ?
C10 C9 C14 C13 -1.4(5) . . . . ?
C10 C9 C14 C15 173.4(3) . . . . ?
C10 C11 C12 C13 -1.6(7) . . . . ?
C11 C12 C13 C14 1.8(7) . . . . ?
C12 C13 C14 C9 -0.2(6) . . . . ?
C12 C13 C14 C15 -175.5(4) . . . . ?
C13 C14 C15 C16 45.0(5) . . . . ?
C13 C14 C15 C20 -132.3(4) . . . . ?
C14 C9 C10 C11 1.6(6) . . . . ?
C14 C15 C16 C17 -175.1(4) . . . . ?
C14 C15 C20 S2 -5.4(5) . . . . ?
C14 C15 C20 C19 174.4(4) . . . . ?
C15 C16 C17 C18 0.1(7) . . . . ?
C16 C15 C20 S2 177.2(3) . . . . ?
C16 C15 C20 C19 -3.0(6) . . . . ?
C16 C17 C18 C19 -2.0(7) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C18 C19 C20 S2 -179.0(3) . . . . ?
C18 C19 C20 C15 1.2(6) . . . . ?
C20 S2 C7 C6 -119.9(3) . . . . ?
C20 S2 C7 C8 64.7(3) . . . . ?
C20 C15 C16 C17 2.4(6) . . . . ?
S3 C21 C22 C23 178.6(4) . . . . ?
S3 C21 C26 C25 -178.7(3) . . . . ?
S3 C21 C26 C27 0.3(4) . . . . ?
S3 C28 C29 C30 43.3(5) . . . . ?
S3 C28 C29 C34 -136.8(3) . . . . ?
S4 C27 C28 S3 -178.66(19) . . . . ?
S4 C27 C28 C29 1.1(6) . . . . ?
C21 S3 C28 C27 0.2(3) . . . . ?
C21 S3 C28 C29 -179.5(3) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C21 C26 C27 S4 178.4(3) . . . . ?
C21 C26 C27 C28 -0.2(5) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
C22 C21 C26 C27 179.0(3) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C24 C25 C26 C27 -179.0(4) . . . . ?
C25 C26 C27 S4 -2.7(6) . . . . ?
C25 C26 C27 C28 178.7(4) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
C26 C27 C28 S3 -0.1(4) . . . . ?
C26 C27 C28 C29 179.7(3) . . . . ?
C27 S4 C40 C35 61.1(3) . . . . ?
C27 S4 C40 C39 -120.2(3) . . . . ?
C27 C28 C29 C30 -136.4(4) . . . . ?
C27 C28 C29 C34 43.5(6) . . . . ?
C28 S3 C21 C22 -178.9(4) . . . . ?
C28 S3 C21 C26 -0.3(3) . . . . ?
C28 C29 C30 C31 179.4(4) . . . . ?
C28 C29 C34 C33 179.8(4) . . . . ?
C28 C29 C34 C35 3.4(6) . . . . ?
C29 C30 C31 C32 0.8(7) . . . . ?
C29 C34 C35 C36 133.2(4) . . . . ?
C29 C34 C35 C40 -49.2(6) . . . . ?
C30 C29 C34 C33 -0.3(5) . . . . ?
C30 C29 C34 C35 -176.7(4) . . . . ?
C30 C31 C32 C33 -0.3(8) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C32 C33 C34 C29 0.8(7) . . . . ?
C32 C33 C34 C35 177.5(4) . . . . ?
C33 C34 C35 C36 -43.2(5) . . . . ?
C33 C34 C35 C40 134.4(4) . . . . ?
C34 C29 C30 C31 -0.5(6) . . . . ?
C34 C35 C36 C37 176.6(4) . . . . ?
C34 C35 C40 S4 3.5(5) . . . . ?
C34 C35 C40 C39 -175.1(4) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C35 C40 S4 -178.8(3) . . . . ?
C36 C35 C40 C39 2.5(6) . . . . ?
C36 C37 C38 C39 2.1(8) . . . . ?
C37 C38 C39 C40 -0.8(7) . . . . ?
C38 C39 C40 S4 179.7(3) . . . . ?
C38 C39 C40 C35 -1.6(7) . . . . ?
C40 S4 C27 C26 116.7(3) . . . . ?
C40 S4 C27 C28 -64.9(3) . . . . ?
C40 C35 C36 C37 -1.2(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.552(2) 9872 3310 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.448(2) 9878 3310 nmt -0.9998 0.0003 0.0003 0.5522 1.0000 0.4382 -0.0003
-0.0000 -0.9999
