#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:59:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060728.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_7060728
loop_
_publ_author_name
'Afzali, Azadeh'
'Abdollahi, Maryam F.'
'Zhang, Baiyu'
'Zhao, Yuming'
_publ_section_title
;
 Donor/acceptor substituted dithiafulvenes and tetrathiafulvalene
 vinylogues: electronic absorption, crystallographic, and computational
 analyses
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11918
_journal_page_last               11926
_journal_paper_doi               10.1039/D1NJ02124A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H26 O2 S8'
_chemical_formula_sum            'C26 H26 O2 S8'
_chemical_formula_weight         626.95
_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             2020-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.3050(10)
_cell_angle_beta                 93.3530(10)
_cell_angle_gamma                94.9550(10)
_cell_formula_units_Z            4
_cell_length_a                   10.11380(10)
_cell_length_b                   13.0705(2)
_cell_length_c                   21.6545(2)
_cell_measurement_reflns_used    23110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2050
_cell_measurement_theta_min      3.4190
_cell_volume                     2814.64(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 120.00   0.50    2.17    --   47.70  61.00   8.00  178
  2  ω     91.00 178.00   0.50    8.67    --  107.75  61.00   8.00  174
  3  ω     95.00 178.00   0.50    8.67    --  107.75  45.00 -30.00  166
  4  ω     95.00 178.00   0.50    8.67    --  107.75  30.00  60.00  166
  5  ω     95.00 178.00   0.50    8.67    --  107.75  45.00   0.00  166
  6  ω     95.00 178.00   0.50    8.67    --  107.75  45.00-150.00  166
  7  ω     94.00 178.00   0.50    8.67    --  107.75  15.00 -60.00  168
  8  ω     95.00 178.00   0.50    8.67    --  107.75  45.00  90.00  166
  9  ω     95.00 178.00   0.50    8.67    --  107.75 125.00 120.00  166
 10  ω     85.00 178.00   0.50    8.67    --  107.75  77.00 -60.00  186
 11  ω     94.00 178.00   0.50    8.67    --  107.75  15.00-120.00  168
 12  ω     35.00  79.00   0.50    8.67    --  107.75 -61.00-130.00   88
 13  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 -60.00  142
 14  ω     38.00  72.00   0.50    8.67    --  107.75 -61.00  30.00   68
 15  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 -30.00  142
 16  ω     34.00  95.00   0.50    2.17    --   47.70-125.00  90.00  122
 17  ω     35.00 106.00   0.50    8.67    --  107.75-100.00  95.83  142
 18  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 120.00  142
 19  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 150.00  142
 20  ω     35.00 131.00   0.50    8.67    --  107.75 -77.00  30.00  192
 21  ω     94.00 178.00   0.50    8.67    --  107.75  15.00 150.00  168
 22  ω     35.00 107.00   0.50    8.67    --  107.75-107.00   3.46  144
 23  ω     35.00  79.00   0.50    8.67    --  107.75 -61.00  90.00   88
 24  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00  30.00  142
 25  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 -90.00  142
 26  ω     35.00 112.00   0.50    8.67    --  107.75-125.00-180.00  154
 27  ω     35.00  79.00   0.50    8.67    --  107.75 -61.00-180.00   88
 28  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00-120.00  142
 29  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00   0.00  142
 30  ω     35.00 112.00   0.50    8.67    --  107.75-125.00 -30.00  154
 31  ω     35.00 107.00   0.50    8.67    --  107.75-105.00-173.92  144
 32  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00-150.00  142
 33  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00-180.00  142
 34  ω     35.00 112.00   0.50    8.67    --  107.75-125.00 -60.00  154
 35  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00  60.00  142
 36  ω     35.00 108.00   0.50    8.67    --  107.75-110.00-112.65  146
 37  ω     35.00 112.00   0.50    8.67    --  107.75-125.00-120.00  154
 38  ω    -27.00  30.00   0.50    2.17    --   47.70 -19.00 -90.00  114
 39  ω    -24.00  64.00   0.50    2.17    --   47.70 -61.00-130.00  176
 40  ω    -16.00  28.00   0.50    2.17    --  -47.70  19.00 -60.00   88
 41  ω    -43.00 -14.00   0.50    8.67    --  -86.25  45.00-150.00   58
 42  ω    -65.00 -13.00   0.50    8.67    --  -86.25  61.00-180.00  104
 43  ω    -64.00  25.00   0.50    2.17    --  -47.70  61.00   8.00  178
 44  ω    -16.00  28.00   0.50    2.17    --  -47.70  19.00 120.00   88
 45  ω    -43.00 -14.00   0.50    8.67    --  -86.25  45.00 120.00   58
 46  ω    -65.00 -13.00   0.50    8.67    --  -86.25  61.00   8.00  104
 47  ω   -119.00 -31.00   0.50    2.17    --  -47.70 -61.00-130.00  176
 48  ω   -119.00 -73.00   0.50    2.17    --  -47.70-125.00  60.00   92
 49  ω   -119.00 -73.00   0.50    2.17    --  -47.70-125.00 -30.00   92
 50  ω   -159.00 -70.00   0.50    8.67    --  -86.25 -61.00-130.00  178
;
_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      -0.0445788000
_diffrn_orient_matrix_UB_12      -0.1009605000
_diffrn_orient_matrix_UB_13      0.0251053000
_diffrn_orient_matrix_UB_21      -0.1255904000
_diffrn_orient_matrix_UB_22      -0.0157506000
_diffrn_orient_matrix_UB_23      -0.0454203000
_diffrn_orient_matrix_UB_31      0.0757522000
_diffrn_orient_matrix_UB_32      -0.0622824000
_diffrn_orient_matrix_UB_33      -0.0500278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.658
_diffrn_reflns_theta_min         2.067
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         22234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0651
_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)+(0.1043P)²+6.2614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.1957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18156
_reflns_number_total             22234
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 1.5233° 
 around [0.64 -0.21 -0.74] (reciprocal) or [0.95 -0.20 -0.24] (direct)
;
_cod_data_source_file            d1nj02124a2.cif
_cod_data_source_block           p-och3_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7060727--7060731.cif.'
_cod_original_cell_volume        2814.63(6)
_cod_database_code               7060728
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C26H26O2S8
_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   0.751
_shelx_estimated_absorpt_t_min   0.539
_diffrn_oxdiff_digest_frames
;
0177539f48f817f3222ac28f72244cd0d90694400a7
;
_diffrn_oxdiff_digest_hkl
;
01ef5dd9a0189fbef3a7680fe68e746057f1bf
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4657(15)
 0.5343(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C21(H21), C22(H22), C24(H24), C25(H25),
 C34(H34), C35(H35), C37(H37), C38(H38), C47(H47), C48(H48), C50(H50), C51(H51)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,
 H52B,H52C)
;
_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 1.582
_oxdiff_exptl_absorpt_empirical_full_min 0.657
_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 -0.12387(11) 0.39546(8) 0.59426(5) 0.0291(2) Uani 1 1 d . . . . .
S2 S -0.03684(11) 0.24850(8) 0.67580(5) 0.0272(2) Uani 1 1 d . . . . .
S3 S -0.06938(12) 0.26353(9) 0.47586(5) 0.0316(2) Uani 1 1 d . . . . .
S4 S 0.02902(12) 0.09544(8) 0.56418(5) 0.0321(2) Uani 1 1 d . . . . .
S5 S -0.42390(10) 0.43124(8) 0.69033(5) 0.0282(2) Uani 1 1 d . . . . .
S6 S -0.38279(10) 0.62792(8) 0.64090(5) 0.0267(2) Uani 1 1 d . . . . .
S7 S -0.69908(11) 0.37790(9) 0.62469(6) 0.0349(3) Uani 1 1 d . . . . .
S8 S -0.64583(11) 0.58952(9) 0.56151(5) 0.0342(2) Uani 1 1 d . . . . .
O1 O -0.1357(4) 0.4165(3) 0.97816(15) 0.0436(9) Uani 1 1 d . . . . .
O2 O 0.2053(3) 0.8746(2) 0.69297(16) 0.0320(7) Uani 1 1 d . . . . .
C1 C -0.1324(4) 0.4400(3) 0.71975(19) 0.0243(8) Uani 1 1 d . . . . .
C2 C -0.1008(4) 0.3694(3) 0.67202(19) 0.0255(8) Uani 1 1 d . . . . .
C3 C -0.0686(4) 0.2806(3) 0.55796(19) 0.0274(8) Uani 1 1 d . . . . .
C4 C -0.0310(4) 0.2123(3) 0.59434(19) 0.0276(8) Uani 1 1 d . . . . .
C5 C 0.0941(8) 0.3228(8) 0.4663(3) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.105944 0.322174 0.421673 0.114 Uiso 1 1 calc GR . . . .
H5B H 0.161325 0.283719 0.484281 0.114 Uiso 1 1 calc GR . . . .
H5C H 0.104005 0.394608 0.487782 0.114 Uiso 1 1 calc GR . . . .
C6 C 0.0103(5) 0.0185(4) 0.6262(2) 0.0368(10) Uani 1 1 d . . . . .
H6A H 0.026552 -0.053362 0.610978 0.055 Uiso 1 1 calc GR . . . .
H6B H -0.080261 0.019926 0.639884 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.074403 0.046892 0.661460 0.055 Uiso 1 1 calc GR . . . .
C7 C -0.1262(4) 0.4344(3) 0.78693(19) 0.0256(8) Uani 1 1 d . . . . .
C8 C -0.0656(5) 0.3582(3) 0.8157(2) 0.0305(9) Uani 1 1 d . . . . .
H8 H -0.021439 0.307522 0.790868 0.037 Uiso 1 1 calc R . . . .
C9 C -0.0691(5) 0.3559(4) 0.8789(2) 0.0353(10) Uani 1 1 d . . . . .
H9 H -0.026139 0.304588 0.897109 0.042 Uiso 1 1 calc R . . . .
C10 C -0.1346(5) 0.4276(4) 0.9163(2) 0.0335(10) Uani 1 1 d . . . . .
C11 C -0.1922(5) 0.5053(4) 0.8899(2) 0.0316(9) Uani 1 1 d . . . . .
H11 H -0.234232 0.556510 0.915410 0.038 Uiso 1 1 calc R . . . .
C12 C -0.1881(4) 0.5079(3) 0.8265(2) 0.0291(8) Uani 1 1 d . . . . .
H12 H -0.228534 0.561242 0.809076 0.035 Uiso 1 1 calc R . . . .
C13 C -0.2073(7) 0.4876(5) 1.0163(2) 0.0457(12) Uani 1 1 d . . . . .
H13A H -0.298773 0.484714 0.997973 0.069 Uiso 1 1 calc GR . . . .
H13B H -0.163852 0.558144 1.018573 0.069 Uiso 1 1 calc GR . . . .
H13C H -0.208621 0.468741 1.058430 0.069 Uiso 1 1 calc GR . . . .
C14 C -0.1783(4) 0.5363(3) 0.69863(18) 0.0237(8) Uani 1 1 d . . . . .
C15 C -0.3085(4) 0.5343(3) 0.67930(18) 0.0253(8) Uani 1 1 d . . . . .
C16 C -0.5496(4) 0.4582(3) 0.6374(2) 0.0280(8) Uani 1 1 d . . . . .
C17 C -0.5294(4) 0.5472(3) 0.6128(2) 0.0277(8) Uani 1 1 d . . . . .
C18 C -0.6421(6) 0.2496(4) 0.6212(3) 0.0439(12) Uani 1 1 d . . . . .
H18A H -0.580451 0.239080 0.588139 0.066 Uiso 1 1 calc GR . . . .
H18B H -0.718604 0.197014 0.612193 0.066 Uiso 1 1 calc GR . . . .
H18C H -0.596542 0.243305 0.661521 0.066 Uiso 1 1 calc GR . . . .
C19 C -0.5411(6) 0.6542(4) 0.5111(2) 0.0387(11) Uani 1 1 d . . . . .
H19A H -0.595069 0.666544 0.474335 0.058 Uiso 1 1 calc GR . . . .
H19B H -0.471136 0.610278 0.497725 0.058 Uiso 1 1 calc GR . . . .
H19C H -0.500482 0.720648 0.534039 0.058 Uiso 1 1 calc GR . . . .
C20 C -0.0764(4) 0.6239(3) 0.69825(18) 0.0243(8) Uani 1 1 d . . . . .
C21 C -0.1073(4) 0.7270(3) 0.70992(19) 0.0266(8) Uani 1 1 d . . . . .
H21 H -0.195308 0.741076 0.718967 0.032 Uiso 1 1 calc R . . . .
C22 C -0.0108(4) 0.8091(3) 0.7084(2) 0.0276(8) Uani 1 1 d . . . . .
H22 H -0.032957 0.878657 0.716856 0.033 Uiso 1 1 calc R . . . .
C23 C 0.1173(4) 0.7896(3) 0.69473(19) 0.0273(8) Uani 1 1 d . . . . .
C24 C 0.1514(4) 0.6877(3) 0.6844(2) 0.0276(8) Uani 1 1 d . . . . .
H24 H 0.239663 0.674025 0.675642 0.033 Uiso 1 1 calc R . . . .
C25 C 0.0553(4) 0.6065(3) 0.68705(19) 0.0268(8) Uani 1 1 d . . . . .
H25 H 0.079404 0.537299 0.681102 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3320(5) 0.8571(4) 0.6698(2) 0.0337(9) Uani 1 1 d . . . . .
H26A H 0.383831 0.923884 0.669526 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.319371 0.818987 0.627081 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.379700 0.816238 0.696745 0.051 Uiso 1 1 calc GR . . . .
S9 S 0.62480(11) 1.12686(8) 0.89705(5) 0.0282(2) Uani 1 1 d . . . . .
S10 S 0.57950(10) 1.24588(8) 0.79463(5) 0.0267(2) Uani 1 1 d . . . . .
S11 S 0.50685(15) 1.27738(10) 0.99188(6) 0.0418(3) Uani 1 1 d . . . . .
S12 S 0.45430(12) 1.41442(8) 0.87374(6) 0.0352(3) Uani 1 1 d . . . . .
S13 S 0.92593(10) 1.05360(8) 0.81824(5) 0.0268(2) Uani 1 1 d . . . . .
S14 S 0.87263(10) 0.87515(8) 0.88535(5) 0.0279(2) Uani 1 1 d . . . . .
S15 S 1.20377(11) 1.10755(9) 0.87776(5) 0.0309(2) Uani 1 1 d . . . . .
S16 S 1.14218(11) 0.91546(9) 0.95958(5) 0.0324(2) Uani 1 1 d . . . . .
O3 O 0.6634(4) 0.9541(3) 0.51431(14) 0.0330(7) Uani 1 1 d . . . . .
O4 O 0.2767(3) 0.6324(2) 0.83205(16) 0.0320(7) Uani 1 1 d . . . . .
C27 C 0.6449(4) 1.0391(3) 0.77740(19) 0.0235(8) Uani 1 1 d . . . . .
C28 C 0.6184(4) 1.1255(3) 0.81508(19) 0.0243(8) Uani 1 1 d . . . . .
C29 C 0.5440(5) 1.2404(3) 0.9147(2) 0.0304(9) Uani 1 1 d . . . . .
C30 C 0.5227(5) 1.2950(3) 0.8675(2) 0.0302(9) Uani 1 1 d . . . . .
C31 C 0.4677(5) 1.1539(4) 1.0174(2) 0.0377(10) Uani 1 1 d . . . . .
H31A H 0.400118 1.111981 0.987767 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.433441 1.164941 1.058976 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.548219 1.117424 1.019230 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.3031(5) 1.3803(4) 0.8227(3) 0.0428(12) Uani 1 1 d . . . . .
H32A H 0.324387 1.342566 0.782660 0.064 Uiso 1 1 calc GR . . . .
H32B H 0.263280 1.443771 0.815613 0.064 Uiso 1 1 calc GR . . . .
H32C H 0.239942 1.336317 0.842464 0.064 Uiso 1 1 calc GR . . . .
C33 C 0.6501(4) 1.0241(3) 0.7091(2) 0.0257(8) Uani 1 1 d . . . . .
C34 C 0.6483(4) 1.1043(3) 0.6719(2) 0.0273(8) Uani 1 1 d . . . . .
H34 H 0.643630 1.173652 0.691487 0.033 Uiso 1 1 calc R . . . .
C35 C 0.6533(4) 1.0837(3) 0.6068(2) 0.0287(8) Uani 1 1 d . . . . .
H35 H 0.651699 1.139019 0.582809 0.034 Uiso 1 1 calc R . . . .
C36 C 0.6606(4) 0.9834(3) 0.5773(2) 0.0280(8) Uani 1 1 d . . . . .
C37 C 0.6645(5) 0.9030(3) 0.6132(2) 0.0297(9) Uani 1 1 d . . . . .
H37 H 0.670407 0.833964 0.593352 0.036 Uiso 1 1 calc R . . . .
C38 C 0.6598(4) 0.9231(3) 0.6773(2) 0.0264(8) Uani 1 1 d . . . . .
H38 H 0.663162 0.867227 0.700838 0.032 Uiso 1 1 calc R . . . .
C39 C 0.6772(5) 1.0346(4) 0.4766(2) 0.0316(9) Uani 1 1 d . . . . .
H39A H 0.676906 1.003873 0.432578 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.761250 1.077668 0.489330 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.602874 1.077706 0.482087 0.047 Uiso 1 1 calc GR . . . .
C40 C 0.6798(4) 0.9507(3) 0.81102(18) 0.0237(8) Uani 1 1 d . . . . .
C41 C 0.8077(4) 0.9559(3) 0.83470(19) 0.0255(8) Uani 1 1 d . . . . .
C42 C 1.0550(4) 1.0251(3) 0.8692(2) 0.0281(8) Uani 1 1 d . . . . .
C43 C 1.0299(4) 0.9467(3) 0.9019(2) 0.0278(8) Uani 1 1 d . . . . .
C44 C 1.2371(5) 1.1032(4) 0.7956(2) 0.0336(9) Uani 1 1 d . . . . .
H44A H 1.221592 1.031407 0.774281 0.050 Uiso 1 1 calc GR . . . .
H44B H 1.329864 1.129543 0.792558 0.050 Uiso 1 1 calc GR . . . .
H44C H 1.177833 1.146475 0.775843 0.050 Uiso 1 1 calc GR . . . .
C45 C 1.0423(5) 0.8217(4) 0.9955(2) 0.0390(11) Uani 1 1 d . . . . .
H45A H 1.014739 0.760110 0.964514 0.058 Uiso 1 1 calc GR . . . .
H45B H 0.963367 0.852653 1.010912 0.058 Uiso 1 1 calc GR . . . .
H45C H 1.094879 0.801745 1.030545 0.058 Uiso 1 1 calc GR . . . .
C46 C 0.5750(4) 0.8679(3) 0.81786(18) 0.0246(8) Uani 1 1 d . . . . .
C47 C 0.6011(4) 0.7635(3) 0.8155(2) 0.0272(8) Uani 1 1 d . . . . .
H47 H 0.689154 0.745062 0.810689 0.033 Uiso 1 1 calc R . . . .
C48 C 0.4990(5) 0.6867(3) 0.8202(2) 0.0303(9) Uani 1 1 d . . . . .
H48 H 0.517340 0.616203 0.817643 0.036 Uiso 1 1 calc R . . . .
C49 C 0.3705(4) 0.7134(3) 0.8285(2) 0.0278(8) Uani 1 1 d . . . . .
C50 C 0.3422(4) 0.8158(3) 0.83038(19) 0.0267(8) Uani 1 1 d . . . . .
H50 H 0.254139 0.833924 0.835562 0.032 Uiso 1 1 calc R . . . .
C51 C 0.4443(4) 0.8915(3) 0.82463(19) 0.0267(8) Uani 1 1 d . . . . .
H51 H 0.424368 0.961378 0.825333 0.032 Uiso 1 1 calc R . . . .
C52 C 0.1467(5) 0.6578(4) 0.8472(2) 0.0334(9) Uani 1 1 d . . . . .
H52A H 0.111074 0.698612 0.816633 0.050 Uiso 1 1 calc GR . . . .
H52B H 0.151817 0.698564 0.889161 0.050 Uiso 1 1 calc GR . . . .
H52C H 0.088094 0.593808 0.846331 0.050 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C2 96.5(2) . . ?
C4 S2 C2 96.3(2) . . ?
C3 S3 C5 100.5(2) . . ?
C4 S4 C6 103.2(2) . . ?
C16 S5 C15 96.1(2) . . ?
C17 S6 C15 95.5(2) . . ?
C16 S7 C18 102.2(2) . . ?
C17 S8 C19 102.5(2) . . ?
C10 O1 C13 116.3(4) . . ?
C23 O2 C26 117.7(4) . . ?
C2 C1 C7 129.0(4) . . ?
C2 C1 C14 113.2(4) . . ?
C7 C1 C14 117.8(4) . . ?
S2 C2 S1 112.5(2) . . ?
C1 C2 S1 119.1(3) . . ?
C1 C2 S2 128.4(3) . . ?
S1 C3 S3 116.8(2) . . ?
C4 C3 S1 117.8(3) . . ?
C4 C3 S3 125.4(3) . . ?
S4 C4 S2 120.7(3) . . ?
C3 C4 S2 116.8(3) . . ?
C3 C4 S4 122.4(3) . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S4 C6 H6A 109.5 . . ?
S4 C6 H6B 109.5 . . ?
S4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C1 125.0(4) . . ?
C12 C7 C1 118.6(4) . . ?
C12 C7 C8 116.4(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(4) . . ?
C10 C9 H9 119.5 . . ?
O1 C10 C9 116.2(4) . . ?
O1 C10 C11 124.4(4) . . ?
C9 C10 C11 119.3(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.3(4) . . ?
C11 C12 H12 118.9 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C1 117.6(4) . . ?
C15 C14 C20 125.4(4) . . ?
C20 C14 C1 117.0(4) . . ?
S5 C15 S6 112.4(2) . . ?
C14 C15 S5 121.0(3) . . ?
C14 C15 S6 126.6(3) . . ?
S7 C16 S5 119.6(2) . . ?
C17 C16 S5 116.9(3) . . ?
C17 C16 S7 123.1(3) . . ?
S8 C17 S6 119.9(3) . . ?
C16 C17 S6 116.3(3) . . ?
C16 C17 S8 123.5(3) . . ?
S7 C18 H18A 109.5 . . ?
S7 C18 H18B 109.5 . . ?
S7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S8 C19 H19A 109.5 . . ?
S8 C19 H19B 109.5 . . ?
S8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C14 121.3(4) . . ?
C25 C20 C14 120.9(4) . . ?
C25 C20 C21 117.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
O2 C23 C22 116.4(4) . . ?
O2 C23 C24 123.5(4) . . ?
C22 C23 C24 120.1(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.7(4) . . ?
C24 C25 H25 119.2 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 S9 C28 96.4(2) . . ?
C30 S10 C28 96.3(2) . . ?
C29 S11 C31 102.1(2) . . ?
C30 S12 C32 101.2(2) . . ?
C42 S13 C41 95.8(2) . . ?
C43 S14 C41 96.2(2) . . ?
C42 S15 C44 99.4(2) . . ?
C43 S16 C45 102.7(2) . . ?
C36 O3 C39 117.2(3) . . ?
C49 O4 C52 117.2(4) . . ?
C28 C27 C33 127.7(4) . . ?
C28 C27 C40 114.8(4) . . ?
C33 C27 C40 117.4(4) . . ?
S10 C28 S9 111.6(2) . . ?
C27 C28 S9 119.5(3) . . ?
C27 C28 S10 128.8(3) . . ?
S11 C29 S9 118.2(3) . . ?
C30 C29 S9 116.5(4) . . ?
C30 C29 S11 125.2(4) . . ?
S12 C30 S10 117.6(3) . . ?
C29 C30 S10 116.6(4) . . ?
C29 C30 S12 125.6(4) . . ?
S11 C31 H31A 109.5 . . ?
S11 C31 H31B 109.5 . . ?
S11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S12 C32 H32A 109.5 . . ?
S12 C32 H32B 109.5 . . ?
S12 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 124.8(4) . . ?
C34 C33 C38 116.5(4) . . ?
C38 C33 C27 118.7(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
O3 C36 C35 125.4(4) . . ?
O3 C36 C37 115.3(4) . . ?
C35 C36 C37 119.3(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.0(4) . . ?
C37 C38 H38 119.0 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C27 115.8(4) . . ?
C41 C40 C46 124.8(4) . . ?
C46 C40 C27 119.4(4) . . ?
S13 C41 S14 113.4(2) . . ?
C40 C41 S13 120.2(3) . . ?
C40 C41 S14 126.3(3) . . ?
S15 C42 S13 117.4(2) . . ?
C43 C42 S13 117.9(3) . . ?
C43 C42 S15 124.6(3) . . ?
S16 C43 S14 120.0(2) . . ?
C42 C43 S14 116.3(3) . . ?
C42 C43 S16 123.7(4) . . ?
S15 C44 H44A 109.5 . . ?
S15 C44 H44B 109.5 . . ?
S15 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S16 C45 H45A 109.5 . . ?
S16 C45 H45B 109.5 . . ?
S16 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C40 122.1(4) . . ?
C51 C46 C40 120.0(4) . . ?
C51 C46 C47 117.8(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
O4 C49 C48 115.7(4) . . ?
O4 C49 C50 123.9(4) . . ?
C50 C49 C48 120.4(4) . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C46 C51 H51 119.0 . . ?
C50 C51 C46 121.9(4) . . ?
C50 C51 H51 119.0 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
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 1.772(4) . ?
S1 C3 1.744(4) . ?
S2 C2 1.769(4) . ?
S2 C4 1.765(4) . ?
S3 C3 1.759(4) . ?
S3 C5 1.800(7) . ?
S4 C4 1.746(4) . ?
S4 C6 1.800(5) . ?
S5 C15 1.757(4) . ?
S5 C16 1.755(4) . ?
S6 C15 1.770(4) . ?
S6 C17 1.767(4) . ?
S7 C16 1.748(4) . ?
S7 C18 1.813(5) . ?
S8 C17 1.750(4) . ?
S8 C19 1.809(5) . ?
O1 C10 1.368(5) . ?
O1 C13 1.426(7) . ?
O2 C23 1.369(5) . ?
O2 C26 1.428(6) . ?
C1 C2 1.355(6) . ?
C1 C7 1.465(6) . ?
C1 C14 1.500(5) . ?
C3 C4 1.337(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.413(6) . ?
C7 C12 1.407(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(7) . ?
C10 C11 1.389(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.355(6) . ?
C14 C20 1.474(6) . ?
C16 C17 1.352(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.400(6) . ?
C20 C25 1.400(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 C24 1.395(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(6) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
S9 C28 1.770(4) . ?
S9 C29 1.760(5) . ?
S10 C28 1.765(4) . ?
S10 C30 1.763(5) . ?
S11 C29 1.744(5) . ?
S11 C31 1.800(5) . ?
S12 C30 1.751(5) . ?
S12 C32 1.817(6) . ?
S13 C41 1.762(4) . ?
S13 C42 1.759(4) . ?
S14 C41 1.766(4) . ?
S14 C43 1.765(5) . ?
S15 C42 1.758(4) . ?
S15 C44 1.824(5) . ?
S16 C43 1.754(4) . ?
S16 C45 1.811(5) . ?
O3 C36 1.366(5) . ?
O3 C39 1.425(5) . ?
O4 C49 1.374(5) . ?
O4 C52 1.429(6) . ?
C27 C28 1.351(6) . ?
C27 C33 1.469(6) . ?
C27 C40 1.508(5) . ?
C29 C30 1.347(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.410(6) . ?
C33 C38 1.413(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(6) . ?
C36 C37 1.396(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.356(6) . ?
C40 C46 1.477(6) . ?
C42 C43 1.343(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.406(6) . ?
C46 C51 1.395(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(7) . ?
C49 C50 1.388(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(6) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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 C4 S2 -2.0(5) . . . . ?
S1 C3 C4 S4 -178.9(2) . . . . ?
S3 C3 C4 S2 179.1(3) . . . . ?
S3 C3 C4 S4 2.2(6) . . . . ?
S5 C16 C17 S6 -3.5(5) . . . . ?
S5 C16 C17 S8 -177.6(2) . . . . ?
S7 C16 C17 S6 170.1(2) . . . . ?
S7 C16 C17 S8 -4.0(6) . . . . ?
O1 C10 C11 C12 -178.5(5) . . . . ?
O2 C23 C24 C25 -179.9(4) . . . . ?
C1 C7 C8 C9 -177.2(4) . . . . ?
C1 C7 C12 C11 177.0(4) . . . . ?
C1 C14 C15 S5 10.0(5) . . . . ?
C1 C14 C15 S6 -169.3(3) . . . . ?
C1 C14 C20 C21 -148.2(4) . . . . ?
C1 C14 C20 C25 30.9(5) . . . . ?
C2 S1 C3 S3 -179.9(3) . . . . ?
C2 S1 C3 C4 1.1(4) . . . . ?
C2 S2 C4 S4 178.7(3) . . . . ?
C2 S2 C4 C3 1.8(4) . . . . ?
C2 C1 C7 C8 10.2(7) . . . . ?
C2 C1 C7 C12 -167.8(4) . . . . ?
C2 C1 C14 C15 84.8(5) . . . . ?
C2 C1 C14 C20 -92.8(4) . . . . ?
C3 S1 C2 S2 0.2(3) . . . . ?
C3 S1 C2 C1 -179.7(4) . . . . ?
C4 S2 C2 S1 -1.0(3) . . . . ?
C4 S2 C2 C1 178.9(4) . . . . ?
C5 S3 C3 S1 89.4(4) . . . . ?
C5 S3 C3 C4 -91.7(5) . . . . ?
C6 S4 C4 S2 21.9(3) . . . . ?
C6 S4 C4 C3 -161.4(4) . . . . ?
C7 C1 C2 S1 177.8(3) . . . . ?
C7 C1 C2 S2 -2.1(7) . . . . ?
C7 C1 C14 C15 -95.7(5) . . . . ?
C7 C1 C14 C20 86.7(5) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C8 C7 C12 C11 -1.2(6) . . . . ?
C8 C9 C10 O1 178.0(5) . . . . ?
C8 C9 C10 C11 -2.8(8) . . . . ?
C9 C10 C11 C12 2.5(7) . . . . ?
C10 C11 C12 C7 -0.5(7) . . . . ?
C12 C7 C8 C9 0.9(7) . . . . ?
C13 O1 C10 C9 -177.6(5) . . . . ?
C13 O1 C10 C11 3.3(8) . . . . ?
C14 C1 C2 S1 -2.8(5) . . . . ?
C14 C1 C2 S2 177.4(3) . . . . ?
C14 C1 C7 C8 -169.2(4) . . . . ?
C14 C1 C7 C12 12.8(6) . . . . ?
C14 C20 C21 C22 -178.9(4) . . . . ?
C14 C20 C25 C24 177.8(4) . . . . ?
C15 S5 C16 S7 178.8(3) . . . . ?
C15 S5 C16 C17 -7.4(4) . . . . ?
C15 S6 C17 S8 -173.4(3) . . . . ?
C15 S6 C17 C16 12.3(4) . . . . ?
C15 C14 C20 C21 34.4(6) . . . . ?
C15 C14 C20 C25 -146.5(4) . . . . ?
C16 S5 C15 S6 15.2(3) . . . . ?
C16 S5 C15 C14 -164.1(4) . . . . ?
C17 S6 C15 S5 -16.6(3) . . . . ?
C17 S6 C15 C14 162.7(4) . . . . ?
C18 S7 C16 S5 -41.9(4) . . . . ?
C18 S7 C16 C17 144.6(4) . . . . ?
C19 S8 C17 S6 39.5(3) . . . . ?
C19 S8 C17 C16 -146.6(4) . . . . ?
C20 C14 C15 S5 -172.7(3) . . . . ?
C20 C14 C15 S6 8.1(6) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C20 C25 C24 -3.1(6) . . . . ?
C21 C22 C23 O2 178.7(4) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C24 C25 C20 1.7(6) . . . . ?
C25 C20 C21 C22 2.0(6) . . . . ?
C26 O2 C23 C22 -170.7(4) . . . . ?
C26 O2 C23 C24 10.2(6) . . . . ?
S9 C29 C30 S10 -0.4(5) . . . . ?
S9 C29 C30 S12 -175.7(3) . . . . ?
S11 C29 C30 S10 175.7(3) . . . . ?
S11 C29 C30 S12 0.4(7) . . . . ?
S13 C42 C43 S14 4.4(5) . . . . ?
S13 C42 C43 S16 -174.2(2) . . . . ?
S15 C42 C43 S14 179.6(3) . . . . ?
S15 C42 C43 S16 1.0(6) . . . . ?
O3 C36 C37 C38 -178.8(4) . . . . ?
O4 C49 C50 C51 -178.2(4) . . . . ?
C27 C33 C34 C35 -179.9(4) . . . . ?
C27 C33 C38 C37 179.7(4) . . . . ?
C27 C40 C41 S13 -6.8(5) . . . . ?
C27 C40 C41 S14 170.5(3) . . . . ?
C27 C40 C46 C47 144.4(4) . . . . ?
C27 C40 C46 C51 -33.2(6) . . . . ?
C28 S9 C29 S11 174.5(3) . . . . ?
C28 S9 C29 C30 -9.1(4) . . . . ?
C28 S10 C30 S12 -174.6(3) . . . . ?
C28 S10 C30 C29 9.7(4) . . . . ?
C28 C27 C33 C34 10.5(7) . . . . ?
C28 C27 C33 C38 -170.5(4) . . . . ?
C28 C27 C40 C41 -81.8(5) . . . . ?
C28 C27 C40 C46 96.2(4) . . . . ?
C29 S9 C28 S10 15.0(3) . . . . ?
C29 S9 C28 C27 -166.4(4) . . . . ?
C30 S10 C28 S9 -15.1(3) . . . . ?
C30 S10 C28 C27 166.4(4) . . . . ?
C31 S11 C29 S9 -35.2(3) . . . . ?
C31 S11 C29 C30 148.8(4) . . . . ?
C32 S12 C30 S10 67.5(3) . . . . ?
C32 S12 C30 C29 -117.3(5) . . . . ?
C33 C27 C28 S9 -177.3(3) . . . . ?
C33 C27 C28 S10 1.1(7) . . . . ?
C33 C27 C40 C41 95.2(5) . . . . ?
C33 C27 C40 C46 -86.8(5) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C33 C38 C37 -1.3(6) . . . . ?
C34 C35 C36 O3 178.7(4) . . . . ?
C34 C35 C36 C37 -0.7(7) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C37 C38 C33 0.4(7) . . . . ?
C38 C33 C34 C35 1.2(6) . . . . ?
C39 O3 C36 C35 8.6(6) . . . . ?
C39 O3 C36 C37 -172.0(4) . . . . ?
C40 C27 C28 S9 -0.7(5) . . . . ?
C40 C27 C28 S10 177.7(3) . . . . ?
C40 C27 C33 C34 -166.0(4) . . . . ?
C40 C27 C33 C38 12.9(6) . . . . ?
C40 C46 C47 C48 -178.0(4) . . . . ?
C40 C46 C51 C50 179.1(4) . . . . ?
C41 S13 C42 S15 -175.4(3) . . . . ?
C41 S13 C42 C43 0.2(4) . . . . ?
C41 S14 C43 S16 172.1(3) . . . . ?
C41 S14 C43 C42 -6.5(4) . . . . ?
C41 C40 C46 C47 -37.7(6) . . . . ?
C41 C40 C46 C51 144.7(4) . . . . ?
C42 S13 C41 S14 -4.6(3) . . . . ?
C42 S13 C41 C40 173.0(4) . . . . ?
C43 S14 C41 S13 6.4(3) . . . . ?
C43 S14 C41 C40 -171.0(4) . . . . ?
C44 S15 C42 S13 -52.8(3) . . . . ?
C44 S15 C42 C43 131.9(4) . . . . ?
C45 S16 C43 S14 -8.6(3) . . . . ?
C45 S16 C43 C42 169.9(4) . . . . ?
C46 C40 C41 S13 175.3(3) . . . . ?
C46 C40 C41 S14 -7.4(6) . . . . ?
C46 C47 C48 C49 -1.3(7) . . . . ?
C47 C46 C51 C50 1.5(6) . . . . ?
C47 C48 C49 O4 179.5(4) . . . . ?
C47 C48 C49 C50 1.9(7) . . . . ?
C48 C49 C50 C51 -0.8(6) . . . . ?
C49 C50 C51 C46 -0.9(6) . . . . ?
C51 C46 C47 C48 -0.3(6) . . . . ?
C52 O4 C49 C48 173.5(4) . . . . ?
C52 O4 C49 C50 -8.9(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 0.4657(15) 11623 56699 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5343(15) 10893 56699 nmt 1.0012 0.0079 0.0005 -0.0179 0.9944 -0.0135 0.0169
0.0381 1.0033
