#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:16:20 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061735.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_7061735
loop_
_publ_author_name
'Afzali, Azedeh'
'Tabasi, Zahra A.'
'Zhang, Baiyu H.'
'Zhao, Yuming'
_publ_section_title
;
 Studies of a bola-type bis(dithiafulvene) molecular system: synthesis,
 crystal structure, and electrochemical properties
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18133
_journal_page_last               18145
_journal_paper_doi               10.1039/D2NJ01796B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C22 H22 O3 S4'
_chemical_formula_sum            'C22 H22 O3 S4'
_chemical_formula_weight         462.63
_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             2022-05-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-10 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.6610(10)
_cell_angle_beta                 114.2170(10)
_cell_angle_gamma                113.636(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7578(2)
_cell_length_b                   13.5031(2)
_cell_length_c                   15.2145(2)
_cell_measurement_reflns_used    33182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3240
_cell_measurement_theta_min      3.6790
_cell_volume                     2106.48(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 178.00   0.50   24.05    --  107.75 125.00 -30.00  166
  2  ω     95.00 178.00   0.50   24.05    --  107.75  45.00 -97.00  166
  3  ω     95.00 178.00   0.50   24.05    --  107.75  30.00-180.00  166
  4  ω     95.00 178.00   0.50   24.05    --  107.75  45.00-150.00  166
  5  ω     91.00 178.00   0.50   24.05    --  107.75  61.00  90.00  174
  6  ω     95.00 178.00   0.50   24.05    --  107.75 125.00 120.00  166
  7  ω     95.00 178.00   0.50   24.05    --  107.75  45.00 120.00  166
  8  ω     35.00 119.00   0.50    6.01    --   47.70  45.00 -97.00  168
  9  ω     35.00 106.00   0.50   24.05    --  107.75 -94.00   0.00  142
 10  ω     34.00  95.00   0.50    6.01    --   47.70-125.00 -30.00  122
 11  ω     35.00 112.00   0.50   24.05    --  107.75-125.00 -30.00  154
 12  ω     35.00 112.00   0.50   24.05    --  107.75-125.00  90.00  154
 13  ω     35.00 106.00   0.50   24.05    --  107.75 -94.00 150.00  142
 14  ω     35.00 112.00   0.50   24.05    --  107.75-125.00   0.00  154
 15  ω     35.00 106.00   0.50   24.05    --  107.75 -94.00  60.00  142
 16  ω     35.00 106.00   0.50   24.05    --  107.75 -98.00 -88.50  142
 17  ω     35.00 106.00   0.50   24.05    --  107.75 -94.00-180.00  142
 18  ω     35.00 106.00   0.50   24.05    --  107.75 -94.00-120.00  142
 19  ω     35.00 106.00   0.50   24.05    --  107.75 -94.00  90.00  142
 20  ω    -24.00  57.00   0.50    6.01    --   47.70 -45.00 112.00  162
 21  ω    -43.00  24.00   0.50    6.01    --  -47.70  45.00 -97.00  134
 22  ω    -43.00 -14.00   0.50   24.05    --  -86.25  45.00 -97.00   58
 23  ω    -86.00 -13.00   0.50    6.01    --  -47.70 125.00 -60.00  146
 24  ω    -43.00 -14.00   0.50   24.05    --  -86.25  45.00  60.00   58
 25  ω   -119.00 -35.00   0.50    6.01    --  -47.70 -45.00 112.00  168
 26  ω   -119.00 -73.00   0.50    6.01    --  -47.70-125.00  60.00   92
 27  ω   -119.00 -25.00   0.50    6.01    --  -47.70 -77.00  90.00  188
 28  ω   -119.00 -33.00   0.50    6.01    --  -47.70 -57.00 -60.00  172
 29  ω   -119.00 -25.00   0.50    6.01    --  -47.70 -77.00-150.00  188
 30  ω   -119.00 -59.00   0.50    6.01    --  -47.70 -77.00 -90.00  120
 31  ω   -119.00 -33.00   0.50    6.01    --  -47.70 -57.00   0.00  172
 32  ω   -158.00 -73.00   0.50   24.05    --  -86.25 -45.00 112.00  170
 33  ω     53.00  78.00   0.50    6.01    --   47.95  45.00 -97.00   50
 34  ω     71.00  96.00   0.50    6.01    --   47.95-125.00   0.00   50
 35  ω     35.00  72.00   0.50   24.05    --  107.75 -61.00   0.00   74
 36  ω     36.00  62.00   0.50   24.05    --  107.75 -94.00-150.00   52
 37  ω    116.00 142.00   0.50   24.05    --  107.75  77.00 -60.00   52
 38  ω    148.00 173.00   0.50   24.05    --  107.75  77.00 -60.00   50
 39  ω     56.00 106.00   0.50   24.05    --  107.75 -94.00 120.00  100
 40  ω     41.00  71.00   0.50   24.05    --  107.75 -61.00 -90.00   60
 41  ω     81.00 106.00   0.50   24.05    --  107.75 -94.00-150.00   50
 42  ω    100.00 125.00   0.50   24.05    --  107.75  61.00  60.00   50
 43  ω    135.00 173.00   0.50   24.05    --  107.75  61.00  60.00   76
 44  ω     70.00 106.00   0.50   24.05    --  107.75 -94.00 -30.00   72
 45  ω     90.00 116.00   0.50   24.05    --  107.75 -77.00-180.00   52
 46  ω    100.00 159.00   0.50   24.05    --  107.75  30.00  60.00  118
 47  ω     39.00  65.00   0.50   24.05    --  107.75-125.00  30.00   52
 48  ω     60.00  86.00   0.50   24.05    --  107.75-125.00 120.00   52
 49  ω     98.00 123.00   0.50   24.05    --  107.75  45.00-180.00   50
 50  ω    153.00 178.00   0.50   24.05    --  107.75  45.00-180.00   50
 51  ω     48.00  74.00   0.50   24.05    --  107.75 -61.00  90.00   52
 52  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00   0.00  190
 53  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00 150.00  190
 54  ω   -120.00 -73.00   0.50    6.01    --  -47.95-125.00   0.00   94
 55  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00  60.00  190
 56  ω   -121.00 -35.00   0.50    6.01    --  -47.95 -37.00-150.00  172
 57  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00 -30.00  190
 58  ω   -121.00 -51.00   0.50    6.01    --  -47.95 -37.00  30.00  140
 59  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00 -90.00  190
 60  ω     -8.00  17.00   0.50    6.01    --   47.95 -45.00 112.00   50
 61  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00 -60.00  190
 62  ω   -119.00 -33.00   0.50    6.01    --  -47.95 -58.00 -47.33  172
 63  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00-180.00  190
 64  ω   -119.00 -33.00   0.50    6.01    --  -47.95 -57.00-120.00  172
 65  ω   -120.00 -30.00   0.50    6.01    --  -47.95 -64.00 156.95  180
 66  ω   -119.00 -33.00   0.50    6.01    --  -47.95 -57.00 120.00  172
 67  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00  30.00  190
 68  ω   -121.00 -35.00   0.50    6.01    --  -47.95 -37.00 -30.00  172
 69  ω   -122.00 -35.00   0.50    6.01    --  -47.95 -19.00 -30.00  174
 70  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00 120.00  190
 71  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00-150.00  190
 72  ω   -121.00 -35.00   0.50    6.01    --  -47.95 -37.00 150.00  172
 73  ω   -120.00 -25.00   0.50    6.01    --  -47.95 -77.00-120.00  190
 74  ω     33.00 119.00   0.50    6.01    --   47.95  57.00-120.00  172
 75  ω     36.00 121.00   0.50    6.01    --   47.95  37.00 -30.00  170
 76  ω     33.00 119.00   0.50    6.01    --   47.95  57.00 120.00  172
 77  ω    -24.00 120.00   0.50    6.01    --   47.95   0.00 -60.00  288
 78  ω     35.00 122.00   0.50    6.01    --   47.95  19.00 -90.00  174
 79  ω    -24.00 120.00   0.50    6.01    --   47.95   0.00-120.00  288
 80  ω     33.00 119.00   0.50    6.01    --   47.95  57.00   0.00  172
 81  ω    -24.00 120.00   0.50    6.01    --   47.95   0.00-150.00  288
 82  ω    -24.00 120.00   0.50    6.01    --   47.95   0.00 -90.00  288
 83  ω    -24.00  58.00   0.50    6.01    --   47.95   0.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0618772000
_diffrn_orient_matrix_UB_12      0.0152507000
_diffrn_orient_matrix_UB_13      0.0646293000
_diffrn_orient_matrix_UB_21      -0.0356289000
_diffrn_orient_matrix_UB_22      -0.1209648000
_diffrn_orient_matrix_UB_23      0.0086734000
_diffrn_orient_matrix_UB_31      0.1318463000
_diffrn_orient_matrix_UB_32      0.0435512000
_diffrn_orient_matrix_UB_33      0.0952048000
_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     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20864
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.565
_diffrn_reflns_theta_min         3.311
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       irregular
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         20864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0769
_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)+(0.1460P)²+3.6784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15742
_reflns_number_total             20864
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.0235° 
around [0.02 0.02 1.00] (reciprocal) or [0.52 0.28 0.81] (direct)
Component 3 rotated by 1.1688° 
around [0.78 -0.38 -0.49] (reciprocal) or [0.98 -0.12 -0.16] (direct)
;
_cod_data_source_file            d2nj01796b2.cif
_cod_data_source_block           a21c1_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7061734--7061735.cif.'
_cod_original_cell_volume        2106.47(6)
_cod_database_code               7061735
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C22H22O3S4
_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   0.819
_shelx_estimated_absorpt_t_min   0.616
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.511(4)
 0.1703(9) 0.319(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C39(H39),
  C40(H40), C42(H42), C43(H43), C44(H44)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_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 1.511
_oxdiff_exptl_absorpt_empirical_full_min 0.517
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
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 0.50937(12) -0.19321(11) 0.63762(11) 0.0285(3) Uani 1 1 d . . . . .
S2 S 0.32639(12) -0.10027(10) 0.58510(10) 0.0271(3) Uani 1 1 d . . . . .
S3 S 0.10220(13) -0.31857(11) 0.55494(11) 0.0311(3) Uani 1 1 d . . . . .
S4 S 0.30360(12) -0.42586(10) 0.60791(10) 0.0276(3) Uani 1 1 d . . . . .
O1 O 0.6456(4) 0.4608(3) 0.6301(3) 0.0300(8) Uani 1 1 d . . . . .
O2 O 0.8502(4) 0.8336(3) 0.6129(3) 0.0306(8) Uani 1 1 d . . . . .
O3 O 1.2264(4) 1.3200(3) 0.6159(4) 0.0404(10) Uani 1 1 d . . . . .
C1 C 0.2656(5) -0.2425(4) 0.5852(4) 0.0281(11) Uani 1 1 d . . . . .
C2 C 0.3505(5) -0.2848(4) 0.6080(4) 0.0257(10) Uani 1 1 d . . . . .
C3 C 0.4873(5) -0.0731(4) 0.6225(4) 0.0260(10) Uani 1 1 d . . . . .
C4 C 0.0284(6) -0.3794(5) 0.4221(5) 0.0378(13) Uani 1 1 d . . . . .
H4A H 0.058580 -0.320581 0.390730 0.057 Uiso 1 1 calc R U . . .
H4B H -0.066510 -0.413459 0.392756 0.057 Uiso 1 1 calc R U . . .
H4C H 0.052979 -0.437108 0.410634 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4485(5) -0.4357(5) 0.6302(5) 0.0319(12) Uani 1 1 d . . . . .
H5A H 0.467538 -0.420317 0.574857 0.048 Uiso 1 1 calc R U . . .
H5B H 0.435198 -0.511461 0.634787 0.048 Uiso 1 1 calc R U . . .
H5C H 0.521764 -0.380579 0.693101 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5904(5) 0.0252(4) 0.6410(4) 0.0269(11) Uani 1 1 d . . . . .
H6 H 0.669216 0.021601 0.659034 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5999(5) 0.1363(4) 0.6375(4) 0.0255(10) Uani 1 1 d . . . . .
C8 C 0.7238(5) 0.2280(5) 0.6753(4) 0.0292(11) Uani 1 1 d . . . . .
H8 H 0.797227 0.214978 0.701748 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7443(5) 0.3365(4) 0.6759(4) 0.0282(11) Uani 1 1 d . . . . .
H9 H 0.830170 0.396612 0.703198 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6374(5) 0.3570(4) 0.6360(4) 0.0252(10) Uani 1 1 d . . . . .
C11 C 0.5133(5) 0.2675(4) 0.5974(4) 0.0276(11) Uani 1 1 d . . . . .
H11 H 0.439992 0.280574 0.569543 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4948(5) 0.1595(4) 0.5990(4) 0.0278(11) Uani 1 1 d . . . . .
H12 H 0.408960 0.099896 0.573426 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7703(5) 0.5492(4) 0.6521(4) 0.0291(11) Uani 1 1 d . . . . .
H13A H 0.805522 0.524292 0.613210 0.035 Uiso 1 1 calc R U . . .
H13B H 0.832316 0.570234 0.724342 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7513(5) 0.6484(4) 0.6239(4) 0.0305(11) Uani 1 1 d . . . . .
H14A H 0.683548 0.624718 0.553145 0.037 Uiso 1 1 calc R U . . .
H14B H 0.721248 0.675534 0.666242 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8767(5) 0.7423(4) 0.6379(4) 0.0295(11) Uani 1 1 d . . . . .
H15A H 0.945909 0.765907 0.708102 0.035 Uiso 1 1 calc R U . . .
H15B H 0.905553 0.717607 0.593355 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9510(5) 0.9309(4) 0.6241(4) 0.0272(11) Uani 1 1 d . . . . .
C17 C 1.0793(5) 0.9507(5) 0.6629(4) 0.0283(11) Uani 1 1 d . . . . .
H17 H 1.102447 0.894393 0.684125 0.034 Uiso 1 1 calc R U . . .
C18 C 1.1726(5) 1.0538(5) 0.6700(4) 0.0290(11) Uani 1 1 d . . . . .
H18 H 1.260538 1.068181 0.697076 0.035 Uiso 1 1 calc R U . . .
C19 C 1.1407(5) 1.1369(4) 0.6385(4) 0.0286(11) Uani 1 1 d . . . . .
C20 C 1.0105(5) 1.1153(4) 0.5990(4) 0.0297(11) Uani 1 1 d . . . . .
H20 H 0.987187 1.171082 0.576589 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9172(5) 1.0143(5) 0.5927(4) 0.0303(11) Uani 1 1 d . . . . .
H21 H 0.829621 1.000689 0.567170 0.036 Uiso 1 1 calc R U . . .
C22 C 1.2427(6) 1.2428(5) 0.6451(4) 0.0325(12) Uani 1 1 d . . . . .
H22 H 1.328959 1.252302 0.674551 0.039 Uiso 1 1 calc R U . . .
S5 S 0.30382(13) -0.30260(11) 0.82781(11) 0.0306(3) Uani 1 1 d . . . . .
S6 S 0.20951(13) -0.17157(11) 0.90674(10) 0.0288(3) Uani 1 1 d . . . . .
S7 S 0.02138(13) -0.37168(12) 0.93410(11) 0.0320(3) Uani 1 1 d . . . . .
S8 S 0.12711(13) -0.52047(11) 0.84793(11) 0.0297(3) Uani 1 1 d . . . . .
O4 O 0.5064(4) 0.3742(3) 0.9085(3) 0.0327(9) Uani 1 1 d . . . . .
O5 O 0.7004(4) 0.7526(3) 0.8988(3) 0.0316(8) Uani 1 1 d . . . . .
O6 O 1.0280(4) 1.2214(3) 0.8430(4) 0.0444(11) Uani 1 1 d . . . . .
C23 C 0.1410(5) -0.3166(5) 0.8974(4) 0.0291(11) Uani 1 1 d . . . . .
C24 C 0.1864(5) -0.3757(4) 0.8625(4) 0.0271(11) Uani 1 1 d . . . . .
C25 C 0.3180(5) -0.1683(5) 0.8626(4) 0.0276(11) Uani 1 1 d . . . . .
C26 C 0.1195(6) -0.3310(5) 1.0685(5) 0.0352(13) Uani 1 1 d . . . . .
H26A H 0.154382 -0.383502 1.088071 0.053 Uiso 1 1 calc R U . . .
H26B H 0.065837 -0.332525 1.100136 0.053 Uiso 1 1 calc R U . . .
H26C H 0.191581 -0.254864 1.090396 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2478(6) -0.5449(5) 0.8317(5) 0.0326(12) Uani 1 1 d . . . . .
H27A H 0.251644 -0.523326 0.772355 0.049 Uiso 1 1 calc R U . . .
H27B H 0.224366 -0.624797 0.822881 0.049 Uiso 1 1 calc R U . . .
H27C H 0.333038 -0.499970 0.890950 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4038(5) -0.0792(4) 0.8510(4) 0.0280(11) Uani 1 1 d . . . . .
H28 H 0.454092 -0.094978 0.825929 0.034 Uiso 1 1 calc R U . . .
C29 C 0.4314(5) 0.0380(5) 0.8711(4) 0.0269(11) Uani 1 1 d . . . . .
C30 C 0.5139(5) 0.1110(4) 0.8390(4) 0.0273(11) Uani 1 1 d . . . . .
H30 H 0.551970 0.082896 0.808620 0.033 Uiso 1 1 calc R U . . .
C31 C 0.5417(5) 0.2227(4) 0.8502(4) 0.0281(11) Uani 1 1 d . . . . .
H31 H 0.597257 0.269910 0.827114 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4880(5) 0.2655(4) 0.8955(4) 0.0272(11) Uani 1 1 d . . . . .
C33 C 0.4084(5) 0.1957(5) 0.9306(4) 0.0308(11) Uani 1 1 d . . . . .
H33 H 0.373233 0.225039 0.963116 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3806(5) 0.0844(5) 0.9185(4) 0.0292(11) Uani 1 1 d . . . . .
H34 H 0.325933 0.037955 0.942655 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5995(6) 0.4504(4) 0.8838(4) 0.0304(11) Uani 1 1 d . . . . .
H35A H 0.574022 0.423034 0.812609 0.037 Uiso 1 1 calc R U . . .
H35B H 0.686564 0.457157 0.925918 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6024(6) 0.5633(5) 0.9030(5) 0.0322(12) Uani 1 1 d . . . . .
H36A H 0.520121 0.559169 0.852594 0.039 Uiso 1 1 calc R U . . .
H36B H 0.610760 0.583074 0.970212 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7163(5) 0.6525(4) 0.8970(4) 0.0294(11) Uani 1 1 d . . . . .
H37A H 0.799403 0.667025 0.954618 0.035 Uiso 1 1 calc R U . . .
H37B H 0.716409 0.627913 0.834373 0.035 Uiso 1 1 calc R U . . .
C38 C 0.7866(5) 0.8426(4) 0.8861(4) 0.0277(11) Uani 1 1 d . . . . .
C39 C 0.8914(5) 0.8466(5) 0.8765(4) 0.0292(11) Uani 1 1 d . . . . .
H39 H 0.908737 0.784341 0.879661 0.035 Uiso 1 1 calc R U . . .
C40 C 0.9709(5) 0.9429(5) 0.8621(4) 0.0305(11) Uani 1 1 d . . . . .
H40 H 1.042671 0.945938 0.855117 0.037 Uiso 1 1 calc R U . . .
C41 C 0.9474(5) 1.0347(5) 0.8579(4) 0.0299(11) Uani 1 1 d . . . . .
C42 C 0.8423(5) 1.0304(5) 0.8694(4) 0.0305(11) Uani 1 1 d . . . . .
H42 H 0.826484 1.093483 0.867787 0.037 Uiso 1 1 calc R U . . .
C43 C 0.7619(5) 0.9352(5) 0.8829(4) 0.0309(12) Uani 1 1 d . . . . .
H43 H 0.690181 0.932187 0.890056 0.037 Uiso 1 1 calc R U . . .
C44 C 1.0353(6) 1.1349(5) 0.8441(4) 0.0336(12) Uani 1 1 d . . . . .
H44 H 1.103536 1.131657 0.835369 0.040 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -1 3 0.0594
2 -9 3 0.0340
-3 9 0 0.0093
-3 8 2 0.0150
2 -8 -3 0.0371
5 -1 3 0.0208
-4 1 -5 0.0820
6 1 -8 0.0435
1 -2 8 0.0217
-2 2 -8 0.0851
7 1 -5 0.0342
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
C2 S1 C3 96.9(2) . . ?
C3 S2 C1 96.5(2) . . ?
C1 S3 C4 101.0(3) . . ?
C2 S4 C5 101.9(3) . . ?
C10 O1 C13 116.7(4) . . ?
C16 O2 C15 117.6(4) . . ?
S3 C1 S2 118.4(3) . . ?
C2 C1 S2 116.6(4) . . ?
C2 C1 S3 125.0(4) . . ?
S1 C2 S4 120.8(3) . . ?
C1 C2 S1 117.2(4) . . ?
C1 C2 S4 122.0(4) . . ?
S2 C3 S1 112.8(3) . . ?
C6 C3 S1 119.0(4) . . ?
C6 C3 S2 128.2(4) . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S4 C5 H5A 109.5 . . ?
S4 C5 H5B 109.5 . . ?
S4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6 114.9 . . ?
C3 C6 C7 130.1(5) . . ?
C7 C6 H6 114.9 . . ?
C8 C7 C6 118.1(5) . . ?
C8 C7 C12 116.5(5) . . ?
C12 C7 C6 125.4(5) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.0(5) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
O1 C10 C9 124.4(5) . . ?
O1 C10 C11 116.6(5) . . ?
C11 C10 C9 119.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.3(5) . . ?
C11 C12 H12 119.3 . . ?
O1 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
O1 C13 C14 107.4(4) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.6(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
O2 C15 C14 106.5(4) . . ?
O2 C15 H15A 110.4 . . ?
O2 C15 H15B 110.4 . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
O2 C16 C17 124.8(5) . . ?
O2 C16 C21 114.8(5) . . ?
C17 C16 C21 120.4(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(5) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 118.9(5) . . ?
C18 C19 C22 119.0(5) . . ?
C20 C19 C22 122.0(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 119.9(5) . . ?
C20 C21 H21 120.0 . . ?
O3 C22 C19 125.4(6) . . ?
O3 C22 H22 117.3 . . ?
C19 C22 H22 117.3 . . ?
C24 S5 C25 96.7(3) . . ?
C25 S6 C23 96.4(3) . . ?
C23 S7 C26 101.1(3) . . ?
C24 S8 C27 102.2(3) . . ?
C32 O4 C35 116.6(4) . . ?
C38 O5 C37 117.4(4) . . ?
S7 C23 S6 117.7(3) . . ?
C24 C23 S6 116.9(4) . . ?
C24 C23 S7 125.5(4) . . ?
S5 C24 S8 120.6(3) . . ?
C23 C24 S5 117.1(4) . . ?
C23 C24 S8 122.2(4) . . ?
S6 C25 S5 112.9(3) . . ?
C28 C25 S5 119.1(4) . . ?
C28 C25 S6 128.0(4) . . ?
S7 C26 H26A 109.5 . . ?
S7 C26 H26B 109.5 . . ?
S7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S8 C27 H27A 109.5 . . ?
S8 C27 H27B 109.5 . . ?
S8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28 115.1 . . ?
C25 C28 C29 129.7(5) . . ?
C29 C28 H28 115.1 . . ?
C30 C29 C28 117.4(5) . . ?
C30 C29 C34 116.9(5) . . ?
C34 C29 C28 125.7(5) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(5) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.2 . . ?
O4 C32 C31 124.7(5) . . ?
O4 C32 C33 115.8(5) . . ?
C31 C32 C33 119.5(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(5) . . ?
C33 C34 H34 119.3 . . ?
O4 C35 H35A 110.3 . . ?
O4 C35 H35B 110.3 . . ?
O4 C35 C36 107.2(4) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 109.6(4) . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
O5 C37 C36 106.6(4) . . ?
O5 C37 H37A 110.4 . . ?
O5 C37 H37B 110.4 . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
O5 C38 C39 124.6(5) . . ?
O5 C38 C43 114.8(5) . . ?
C39 C38 C43 120.6(5) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(5) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 119.3(5) . . ?
C40 C41 C44 119.1(5) . . ?
C42 C41 C44 121.6(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 120.2 . . ?
C42 C43 C38 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
O6 C44 C41 125.3(6) . . ?
O6 C44 H44 117.4 . . ?
C41 C44 H44 117.4 . . ?
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 C2 1.735(5) . ?
S1 C3 1.768(5) . ?
S2 C1 1.760(5) . ?
S2 C3 1.755(5) . ?
S3 C1 1.746(5) . ?
S3 C4 1.803(6) . ?
S4 C2 1.753(5) . ?
S4 C5 1.800(6) . ?
O1 C10 1.375(6) . ?
O1 C13 1.434(6) . ?
O2 C15 1.437(6) . ?
O2 C16 1.359(6) . ?
O3 C22 1.219(7) . ?
C1 C2 1.353(8) . ?
C3 C6 1.349(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.463(7) . ?
C7 C8 1.398(7) . ?
C7 C12 1.398(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(7) . ?
C10 C11 1.387(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.508(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.391(7) . ?
C16 C21 1.404(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(8) . ?
C19 C20 1.405(8) . ?
C19 C22 1.460(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
S5 C24 1.739(5) . ?
S5 C25 1.772(5) . ?
S6 C23 1.763(6) . ?
S6 C25 1.756(5) . ?
S7 C23 1.742(5) . ?
S7 C26 1.805(6) . ?
S8 C24 1.751(5) . ?
S8 C27 1.803(6) . ?
O4 C32 1.377(6) . ?
O4 C35 1.430(6) . ?
O5 C37 1.444(6) . ?
O5 C38 1.362(6) . ?
O6 C44 1.210(7) . ?
C23 C24 1.350(8) . ?
C25 C28 1.344(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.458(7) . ?
C29 C30 1.404(7) . ?
C29 C34 1.408(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(7) . ?
C32 C33 1.395(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(8) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.517(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.513(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.385(8) . ?
C38 C43 1.406(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(8) . ?
C41 C42 1.401(8) . ?
C41 C44 1.464(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
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 C3 C6 C7 -177.8(4) . . . . ?
S2 C1 C2 S1 1.8(6) . . . . ?
S2 C1 C2 S4 -178.2(3) . . . . ?
S2 C3 C6 C7 1.4(9) . . . . ?
S3 C1 C2 S1 -179.1(3) . . . . ?
S3 C1 C2 S4 0.9(7) . . . . ?
O1 C10 C11 C12 179.4(5) . . . . ?
O1 C13 C14 C15 -175.8(4) . . . . ?
O2 C16 C17 C18 179.8(5) . . . . ?
O2 C16 C21 C20 -178.9(5) . . . . ?
C1 S2 C3 S1 1.8(3) . . . . ?
C1 S2 C3 C6 -177.5(5) . . . . ?
C2 S1 C3 S2 -1.0(3) . . . . ?
C2 S1 C3 C6 178.3(5) . . . . ?
C3 S1 C2 S4 179.6(3) . . . . ?
C3 S1 C2 C1 -0.4(5) . . . . ?
C3 S2 C1 S3 178.6(3) . . . . ?
C3 S2 C1 C2 -2.1(5) . . . . ?
C3 C6 C7 C8 170.2(6) . . . . ?
C3 C6 C7 C12 -10.0(9) . . . . ?
C4 S3 C1 S2 93.0(4) . . . . ?
C4 S3 C1 C2 -86.1(5) . . . . ?
C5 S4 C2 S1 -5.6(4) . . . . ?
C5 S4 C2 C1 174.4(5) . . . . ?
C6 C7 C8 C9 -179.9(5) . . . . ?
C6 C7 C12 C11 -179.0(5) . . . . ?
C7 C8 C9 C10 -0.9(8) . . . . ?
C8 C7 C12 C11 0.9(8) . . . . ?
C8 C9 C10 O1 -178.2(5) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C10 O1 C13 C14 170.4(4) . . . . ?
C10 C11 C12 C7 -1.3(8) . . . . ?
C12 C7 C8 C9 0.2(8) . . . . ?
C13 O1 C10 C9 10.1(7) . . . . ?
C13 O1 C10 C11 -168.6(5) . . . . ?
C13 C14 C15 O2 -178.0(4) . . . . ?
C15 O2 C16 C17 -3.4(8) . . . . ?
C15 O2 C16 C21 176.3(5) . . . . ?
C16 O2 C15 C14 177.0(4) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C17 C16 C21 C20 0.9(9) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C17 C18 C19 C22 -178.2(5) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C18 C19 C22 O3 176.6(6) . . . . ?
C19 C20 C21 C16 -1.2(9) . . . . ?
C20 C19 C22 O3 -1.9(9) . . . . ?
C21 C16 C17 C18 0.1(8) . . . . ?
C22 C19 C20 C21 179.1(5) . . . . ?
S5 C25 C28 C29 178.2(4) . . . . ?
S6 C23 C24 S5 -1.6(6) . . . . ?
S6 C23 C24 S8 -179.5(3) . . . . ?
S6 C25 C28 C29 0.0(9) . . . . ?
S7 C23 C24 S5 178.6(3) . . . . ?
S7 C23 C24 S8 0.8(8) . . . . ?
O4 C32 C33 C34 178.0(5) . . . . ?
O4 C35 C36 C37 169.5(5) . . . . ?
O5 C38 C39 C40 178.9(5) . . . . ?
O5 C38 C43 C42 -179.4(5) . . . . ?
C23 S6 C25 S5 2.1(3) . . . . ?
C23 S6 C25 C28 -179.5(5) . . . . ?
C24 S5 C25 S6 -2.8(3) . . . . ?
C24 S5 C25 C28 178.7(5) . . . . ?
C25 S5 C24 S8 -179.4(3) . . . . ?
C25 S5 C24 C23 2.7(5) . . . . ?
C25 S6 C23 S7 179.4(3) . . . . ?
C25 S6 C23 C24 -0.4(5) . . . . ?
C25 C28 C29 C30 -171.4(5) . . . . ?
C25 C28 C29 C34 7.4(9) . . . . ?
C26 S7 C23 S6 -79.5(4) . . . . ?
C26 S7 C23 C24 100.2(5) . . . . ?
C27 S8 C24 S5 16.4(4) . . . . ?
C27 S8 C24 C23 -165.8(5) . . . . ?
C28 C29 C30 C31 177.0(5) . . . . ?
C28 C29 C34 C33 -177.4(5) . . . . ?
C29 C30 C31 C32 0.7(8) . . . . ?
C30 C29 C34 C33 1.5(8) . . . . ?
C30 C31 C32 O4 -178.4(5) . . . . ?
C30 C31 C32 C33 1.1(8) . . . . ?
C31 C32 C33 C34 -1.5(8) . . . . ?
C32 O4 C35 C36 179.6(5) . . . . ?
C32 C33 C34 C29 0.2(9) . . . . ?
C34 C29 C30 C31 -1.9(8) . . . . ?
C35 O4 C32 C31 -7.6(8) . . . . ?
C35 O4 C32 C33 172.9(5) . . . . ?
C35 C36 C37 O5 170.5(5) . . . . ?
C37 O5 C38 C39 -3.2(8) . . . . ?
C37 O5 C38 C43 176.6(5) . . . . ?
C38 O5 C37 C36 -174.9(5) . . . . ?
C38 C39 C40 C41 0.3(9) . . . . ?
C39 C38 C43 C42 0.4(8) . . . . ?
C39 C40 C41 C42 0.7(9) . . . . ?
C39 C40 C41 C44 179.1(5) . . . . ?
C40 C41 C42 C43 -1.2(8) . . . . ?
C40 C41 C44 O6 -177.0(6) . . . . ?
C41 C42 C43 C38 0.6(9) . . . . ?
C42 C41 C44 O6 1.3(10) . . . . ?
C43 C38 C39 C40 -0.9(8) . . . . ?
C44 C41 C42 C43 -179.5(5) . . . . ?
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 0.511(4) 2057 73259 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1703(9) 72163 6670 nmt -0.9718 0.0292 0.0295 0.0118 -0.9916 0.0490 1.2803
0.6630 0.9658
3 0.319(4) 1719 73271 nmt 1.0023 0.0036 -0.0008 -0.0149 0.9921 -0.0168 0.0145
0.0221 1.0050
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
-7.2715 -0.5945 3.4964 0.6668 0.3613 -0.6517
2.0152 -8.5378 2.7482 -0.0773 0.9848 0.1555
-2.7401 8.7128 -0.2857 0.2840 -0.9588 -0.0090
-3.3164 8.3332 2.1771 0.4730 -0.8710 0.1329
2.3484 -7.8088 -2.9328 -0.4539 0.8355 -0.3097
5.4699 -0.7111 3.1010 -0.1489 -0.0820 0.9855
-4.2621 1.0980 -5.0878 -0.0483 -0.0251 -0.9985
6.3805 1.4561 -7.6088 -0.8644 -0.4695 0.1803
0.9532 -1.7299 8.4288 0.4594 0.2484 0.8528
-2.0513 1.5885 -7.5769 -0.3385 -0.1848 -0.9226
7.1590 0.9638 -5.2877 -0.7700 -0.4175 0.4824
