#------------------------------------------------------------------------------
#$Date: 2024-12-07 04:53:04 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573420.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_1573420
loop_
_publ_author_name
'Fujisaki, Masahiro'
'Naito, Ryoya'
'Shirahata, Takashi'
'Kawasugi, Yoshitaka'
'Tajima, Naoya'
'Misaki, Yohji'
_publ_section_title
;
 Molecular Conductors Based on Dimethylcyclohexene-Fused
 Tetrathiafulvalene
;
_journal_issue                   6
_journal_name_full               Chemistry
_journal_page_first              1509
_journal_page_last               1522
_journal_paper_doi               10.3390/chemistry6060091
_journal_volume                  6
_journal_year                    2024
_chemical_formula_moiety         '2(C14 H16 S6), F6 P'
_chemical_formula_sum            'C28 H32 F6 P S12'
_chemical_formula_weight         898.22
_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             2024-10-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                94.801(3)
_cell_angle_beta                 90.106(3)
_cell_angle_gamma                99.151(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6582(3)
_cell_length_b                   8.2694(4)
_cell_length_c                   32.8995(9)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    263.15
_cell_measurement_theta_max      31.1540
_cell_measurement_theta_min      1.8610
_cell_volume                     1781.88(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      263.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.30    6.00    --  -20.00  45.00   0.00  600
  2  ω   -110.00  70.00   0.30    6.00    --  -20.00  45.00  90.00  600
  3  ω   -110.00  70.00   0.30    6.00    --  -20.00  45.00 180.00  600
  4  ω   -110.00  70.00   0.30    6.00    --  -20.00  45.00 270.00  600
;
_diffrn_measurement_device       'AFC11 SATURN724+ Right'
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078420000
_diffrn_orient_matrix_UB_12      0.0842918000
_diffrn_orient_matrix_UB_13      -0.0006468000
_diffrn_orient_matrix_UB_21      0.0124514000
_diffrn_orient_matrix_UB_22      0.0119371000
_diffrn_orient_matrix_UB_23      0.0215145000
_diffrn_orient_matrix_UB_31      0.1069088000
_diffrn_orient_matrix_UB_32      0.0188544000
_diffrn_orient_matrix_UB_33      -0.0022166000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            20565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.864
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8170
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0584
_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)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4627
_reflns_number_total             8170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rac-DMCh-EDT-TTF_PF6_263K.cif
_cod_data_source_block           rac-dmch-et_pf6-thf-2_autored
_cod_database_code               1573420
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C28H32PF6S12
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S5-C13A \\sim S5-C13B
 with sigma of 0.02
 C14-C13A \\sim C14-C13B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13B \\sim C13A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
4. Rigid body (RIGU) restrains
 C13B, S5, C11, C14, S6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H14C)=Sof(H14D)=Sof(C13B)=Sof(H13C)=Sof(H13D)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C4(H4), C3(H3), C17(H17)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C6(H6A,H6B), C5(H5A,H5B), C27(H27A,H27B), C28(H28A,H28B),
 C19(H19A,H19B), C14(H14A,H14B), C14(H14C,H14D), C13A(H13A,H13B), C13B(H13C,
 H13D)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.746
_oxdiff_exptl_absorpt_empirical_full_min 0.822
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
S10 S 0.40897(14) 0.26440(13) -0.00817(3) 0.0284(2) Uani 1 1 d . . . . .
S7 S 0.66456(14) 0.05483(13) 0.09336(3) 0.0284(2) Uani 1 1 d . . . . .
S8 S 0.25966(15) 0.12780(13) 0.07729(3) 0.0288(2) Uani 1 1 d . . . . .
S9 S 0.81562(14) 0.18751(13) 0.00699(3) 0.0298(3) Uani 1 1 d . . . . .
S3 S 1.33517(15) 0.43442(14) 0.43004(3) 0.0326(3) Uani 1 1 d . . . . .
S4 S 0.90616(15) 0.37014(14) 0.40380(3) 0.0330(3) Uani 1 1 d . . . . .
S1 S 1.21369(15) 0.29358(14) 0.51623(3) 0.0357(3) Uani 1 1 d . . . . .
S2 S 0.78207(15) 0.23116(14) 0.49163(3) 0.0357(3) Uani 1 1 d . . . . .
S12 S 0.50746(15) 0.41135(14) -0.08535(3) 0.0338(3) Uani 1 1 d . . . . .
S11 S 0.99528(15) 0.31799(15) -0.06751(3) 0.0400(3) Uani 1 1 d . . . . .
S5 S 1.50001(16) 0.49336(16) 0.34910(3) 0.0453(3) Uani 1 1 d D . . . .
P1 P 0.76589(18) 0.51267(15) 0.19980(3) 0.0374(3) Uani 1 1 d . . . . .
S6 S 0.98638(17) 0.41343(16) 0.31688(3) 0.0423(3) Uani 1 1 d . . . . .
F1 F 0.8232(5) 0.6591(3) 0.17160(8) 0.0646(9) Uani 1 1 d . . . . .
F3 F 0.8374(5) 0.6295(4) 0.23920(8) 0.0718(9) Uani 1 1 d . . . . .
F5 F 0.6902(5) 0.3956(4) 0.16013(8) 0.0728(9) Uani 1 1 d . . . . .
F6 F 0.7118(5) 0.3652(3) 0.22774(8) 0.0736(10) Uani 1 1 d . . . . .
F4 F 0.9865(4) 0.4683(4) 0.19377(9) 0.0787(10) Uani 1 1 d . . . . .
F2 F 0.5453(4) 0.5579(5) 0.20528(9) 0.0857(11) Uani 1 1 d . . . . .
C23 C 0.5058(5) 0.1261(4) 0.06024(11) 0.0233(8) Uani 1 1 d . . . . .
C22 C 0.3039(6) 0.0650(5) 0.12546(11) 0.0255(9) Uani 1 1 d . . . . .
C12 C 1.0865(6) 0.4116(5) 0.36584(11) 0.0284(9) Uani 1 1 d . . . . .
C26 C 0.5941(6) 0.3190(5) -0.04443(11) 0.0253(9) Uani 1 1 d . . . . .
C24 C 0.5691(5) 0.1825(4) 0.02337(11) 0.0235(8) Uani 1 1 d . . . . .
C7 C 1.0409(6) 0.1980(5) 0.55015(11) 0.0287(9) Uani 1 1 d . . . . .
C10 C 1.0832(5) 0.3644(5) 0.44227(11) 0.0260(9) Uani 1 1 d . . . . .
C21 C 0.4888(6) 0.0303(5) 0.13232(11) 0.0253(9) Uani 1 1 d . . . . .
C20 C 0.1400(6) 0.0603(5) 0.15676(11) 0.0297(9) Uani 1 1 d . . . . .
H20A H 0.042843 -0.040080 0.151706 0.036 Uiso 1 1 calc R U . . .
H20B H 0.068190 0.152755 0.154800 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7808(6) 0.2827(5) -0.03700(11) 0.0272(9) Uani 1 1 d . . . . .
C8 C 0.8437(6) 0.1671(5) 0.53889(11) 0.0293(9) Uani 1 1 d . . . . .
C6 C 0.6783(6) 0.0947(5) 0.56557(12) 0.0375(11) Uani 1 1 d . . . . .
H6A H 0.593480 0.003441 0.550310 0.045 Uiso 1 1 calc R U . . .
H6B H 0.593748 0.176856 0.573659 0.045 Uiso 1 1 calc R U . . .
C9 C 1.0323(6) 0.3032(5) 0.47869(11) 0.0292(9) Uani 1 1 d . . . . .
C5 C 1.1174(6) 0.1596(5) 0.59040(12) 0.0354(10) Uani 1 1 d . . . . .
H5A H 1.220133 0.249674 0.601136 0.043 Uiso 1 1 calc R U . . .
H5B H 1.180503 0.061579 0.586617 0.043 Uiso 1 1 calc R U . . .
C11 C 1.2836(6) 0.4413(5) 0.37825(11) 0.0286(9) Uani 1 1 d . . . . .
C27 C 0.9271(6) 0.4819(5) -0.09457(12) 0.0337(10) Uani 1 1 d . . . . .
H27A H 0.917638 0.575622 -0.075268 0.040 Uiso 1 1 calc R U . . .
H27B H 1.033658 0.515333 -0.113614 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7285(6) 0.4336(5) -0.11755(11) 0.0343(10) Uani 1 1 d . . . . .
H28A H 0.731110 0.330296 -0.133675 0.041 Uiso 1 1 calc R U . . .
H28B H 0.715362 0.516089 -0.136264 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5550(6) -0.0173(5) 0.17267(11) 0.0317(10) Uani 1 1 d . . . . .
H19A H 0.662020 0.067448 0.184312 0.038 Uiso 1 1 calc R U . . .
H19B H 0.610805 -0.118681 0.168367 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2329(7) 0.0679(7) 0.19924(13) 0.0509(13) Uani 1 1 d . . . . .
H18 H 0.308308 0.179580 0.204456 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7624(7) 0.0350(7) 0.60326(14) 0.0541(14) Uani 1 1 d . . . . .
H4 H 0.803536 -0.069918 0.593513 0.065 Uiso 1 1 calc R U . . .
C3 C 0.9482(7) 0.1326(7) 0.62070(13) 0.0585(15) Uani 1 1 d . . . . .
H3 H 0.912839 0.242025 0.627787 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4694(7) -0.0475(6) 0.24551(12) 0.0500(13) Uani 1 1 d . . . . .
H15A H 0.520953 0.061997 0.256880 0.075 Uiso 1 1 calc R U . . .
H15B H 0.577697 -0.111622 0.243866 0.075 Uiso 1 1 calc R U . . .
H15C H 0.364359 -0.097012 0.262602 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0614(7) 0.0537(6) 0.23057(12) 0.0517(14) Uani 1 1 d . . . . .
H16A H -0.017675 -0.054389 0.227066 0.078 Uiso 1 1 calc R U . . .
H16B H -0.024534 0.134057 0.226575 0.078 Uiso 1 1 calc R U . . .
H16C H 0.119165 0.072447 0.257633 0.078 Uiso 1 1 calc R U . . .
C2 C 0.5888(7) -0.0131(6) 0.63269(14) 0.0536(14) Uani 1 1 d . . . . .
H2A H 0.482439 -0.088950 0.618481 0.080 Uiso 1 1 calc R U . . .
H2B H 0.536072 0.083413 0.643070 0.080 Uiso 1 1 calc R U . . .
H2C H 0.639342 -0.064055 0.654933 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3817(7) -0.0408(7) 0.20272(13) 0.0532(14) Uani 1 1 d . . . . .
H17 H 0.307827 -0.151635 0.195235 0.064 Uiso 1 1 calc R U . . .
C1 C 1.0266(7) 0.0818(7) 0.66016(13) 0.0587(15) Uani 1 1 d . . . . .
H1A H 1.153392 0.150466 0.667854 0.088 Uiso 1 1 calc R U . . .
H1B H 1.046994 -0.030808 0.656402 0.088 Uiso 1 1 calc R U . . .
H1C H 0.929223 0.093475 0.681252 0.088 Uiso 1 1 calc R U . . .
C14 C 1.2065(7) 0.4943(9) 0.28997(15) 0.086(2) Uani 1 1 d D . . . .
H14A H 1.178755 0.463744 0.261157 0.103 Uiso 0.771(17) 1 calc R U P A 1
H14B H 1.221288 0.613178 0.293845 0.103 Uiso 0.771(17) 1 calc R U P A 1
H14C H 1.235456 0.404275 0.271213 0.103 Uiso 0.229(17) 1 calc R U P A 2
H14D H 1.163466 0.574068 0.273240 0.103 Uiso 0.229(17) 1 calc R U P A 2
C13A C 1.3960(9) 0.4507(17) 0.29905(18) 0.064(3) Uani 0.771(17) 1 d D U P A 1
H13A H 1.494204 0.504310 0.280756 0.077 Uiso 0.771(17) 1 calc R U P A 1
H13B H 1.385712 0.333234 0.292163 0.077 Uiso 0.771(17) 1 calc R U P A 1
C13B C 1.389(2) 0.566(3) 0.3064(6) 0.034(5) Uani 0.229(17) 1 d D U P A 2
H13C H 1.377619 0.680548 0.313959 0.040 Uiso 0.229(17) 1 calc R U P A 2
H13D H 1.486656 0.566161 0.284666 0.040 Uiso 0.229(17) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C24 S10 C26 95.28(17) . . ?
C23 S7 C21 95.48(17) . . ?
C23 S8 C22 95.49(17) . . ?
C24 S9 C25 95.23(17) . . ?
C10 S3 C11 94.69(18) . . ?
C10 S4 C12 95.24(18) . . ?
C9 S1 C7 95.23(18) . . ?
C9 S2 C8 95.51(19) . . ?
C26 S12 C28 101.84(18) . . ?
C25 S11 C27 98.99(18) . . ?
C11 S5 C13A 101.0(3) . . ?
C11 S5 C13B 100.2(6) . . ?
F1 P1 F5 88.64(15) . . ?
F3 P1 F1 91.33(16) . . ?
F3 P1 F5 179.07(19) . . ?
F3 P1 F6 88.92(16) . . ?
F3 P1 F4 91.34(19) . . ?
F3 P1 F2 89.04(18) . . ?
F6 P1 F1 179.09(17) . . ?
F6 P1 F5 91.13(17) . . ?
F4 P1 F1 89.23(16) . . ?
F4 P1 F5 89.59(18) . . ?
F4 P1 F6 89.88(17) . . ?
F4 P1 F2 179.28(17) . . ?
F2 P1 F1 90.15(17) . . ?
F2 P1 F5 90.03(19) . . ?
F2 P1 F6 90.73(17) . . ?
C12 S6 C14 101.5(2) . . ?
S7 C23 S8 114.91(19) . . ?
C24 C23 S7 123.0(3) . . ?
C24 C23 S8 122.0(3) . . ?
C21 C22 S8 116.3(3) . . ?
C21 C22 C20 124.1(3) . . ?
C20 C22 S8 119.6(3) . . ?
S6 C12 S4 115.2(2) . . ?
C11 C12 S4 116.3(3) . . ?
C11 C12 S6 128.5(3) . . ?
S12 C26 S10 114.4(2) . . ?
C25 C26 S10 116.0(3) . . ?
C25 C26 S12 129.6(3) . . ?
S9 C24 S10 115.66(19) . . ?
C23 C24 S10 121.9(3) . . ?
C23 C24 S9 122.3(3) . . ?
C8 C7 S1 117.6(3) . . ?
C8 C7 C5 123.3(3) . . ?
C5 C7 S1 119.0(3) . . ?
S4 C10 S3 114.97(19) . . ?
C9 C10 S3 121.9(3) . . ?
C9 C10 S4 123.0(3) . . ?
C22 C21 S7 117.6(3) . . ?
C22 C21 C19 123.0(3) . . ?
C19 C21 S7 119.2(3) . . ?
C22 C20 H20A 109.7 . . ?
C22 C20 H20B 109.7 . . ?
C22 C20 C18 109.9(3) . . ?
H20A C20 H20B 108.2 . . ?
C18 C20 H20A 109.7 . . ?
C18 C20 H20B 109.7 . . ?
S9 C25 S11 115.1(2) . . ?
C26 C25 S9 117.8(3) . . ?
C26 C25 S11 127.1(3) . . ?
C7 C8 S2 116.6(3) . . ?
C7 C8 C6 123.5(3) . . ?
C6 C8 S2 119.7(3) . . ?
C8 C6 H6A 109.3 . . ?
C8 C6 H6B 109.3 . . ?
C8 C6 C4 111.8(3) . . ?
H6A C6 H6B 107.9 . . ?
C4 C6 H6A 109.3 . . ?
C4 C6 H6B 109.3 . . ?
S1 C9 S2 114.9(2) . . ?
C10 C9 S1 122.1(3) . . ?
C10 C9 S2 123.0(3) . . ?
C7 C5 H5A 109.3 . . ?
C7 C5 H5B 109.3 . . ?
C7 C5 C3 111.6(3) . . ?
H5A C5 H5B 108.0 . . ?
C3 C5 H5A 109.3 . . ?
C3 C5 H5B 109.3 . . ?
S3 C11 S5 114.1(2) . . ?
C12 C11 S3 117.6(3) . . ?
C12 C11 S5 128.3(3) . . ?
S11 C27 H27A 109.1 . . ?
S11 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 S11 112.7(3) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
S12 C28 H28A 108.7 . . ?
S12 C28 H28B 108.7 . . ?
C27 C28 S12 114.1(3) . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C21 C19 H19A 109.1 . . ?
C21 C19 H19B 109.1 . . ?
C21 C19 C17 112.6(3) . . ?
H19A C19 H19B 107.8 . . ?
C17 C19 H19A 109.1 . . ?
C17 C19 H19B 109.1 . . ?
C20 C18 H18 105.7 . . ?
C20 C18 C16 109.0(4) . . ?
C16 C18 H18 105.7 . . ?
C17 C18 C20 114.0(4) . . ?
C17 C18 H18 105.7 . . ?
C17 C18 C16 116.0(4) . . ?
C6 C4 H4 104.1 . . ?
C6 C4 C2 109.6(4) . . ?
C3 C4 C6 116.1(4) . . ?
C3 C4 H4 104.1 . . ?
C3 C4 C2 117.1(4) . . ?
C2 C4 H4 104.1 . . ?
C5 C3 H3 104.9 . . ?
C5 C3 C1 110.6(4) . . ?
C4 C3 C5 113.4(4) . . ?
C4 C3 H3 104.9 . . ?
C4 C3 C1 116.9(4) . . ?
C1 C3 H3 104.9 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C17 C15 109.2(4) . . ?
C19 C17 H17 105.2 . . ?
C18 C17 C19 114.5(4) . . ?
C18 C17 C15 116.3(4) . . ?
C18 C17 H17 105.2 . . ?
C15 C17 H17 105.2 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S6 C14 H14A 107.3 . . ?
S6 C14 H14B 107.3 . . ?
S6 C14 H14C 105.6 . . ?
S6 C14 H14D 105.6 . . ?
H14A C14 H14B 106.9 . . ?
H14C C14 H14D 106.1 . . ?
C13A C14 S6 120.0(5) . . ?
C13A C14 H14A 107.3 . . ?
C13A C14 H14B 107.3 . . ?
C13B C14 S6 126.7(9) . . ?
C13B C14 H14C 105.6 . . ?
C13B C14 H14D 105.6 . . ?
S5 C13A H13A 107.3 . . ?
S5 C13A H13B 107.3 . . ?
C14 C13A S5 120.0(6) . . ?
C14 C13A H13A 107.3 . . ?
C14 C13A H13B 107.3 . . ?
H13A C13A H13B 106.9 . . ?
S5 C13B H13C 106.7 . . ?
S5 C13B H13D 106.7 . . ?
C14 C13B S5 122.6(11) . . ?
C14 C13B H13C 106.7 . . ?
C14 C13B H13D 106.7 . . ?
H13C C13B H13D 106.6 . . ?
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
S10 C26 1.751(4) . ?
S10 C24 1.737(4) . ?
S7 C23 1.719(4) . ?
S7 C21 1.740(3) . ?
S8 C23 1.735(4) . ?
S8 C22 1.747(4) . ?
S9 C24 1.724(4) . ?
S9 C25 1.736(4) . ?
S3 C10 1.745(4) . ?
S3 C11 1.745(4) . ?
S4 C12 1.751(4) . ?
S4 C10 1.737(4) . ?
S1 C7 1.749(4) . ?
S1 C9 1.741(4) . ?
S2 C8 1.752(4) . ?
S2 C9 1.744(4) . ?
S12 C26 1.743(4) . ?
S12 C28 1.810(4) . ?
S11 C25 1.748(4) . ?
S11 C27 1.798(4) . ?
S5 C11 1.748(4) . ?
S5 C13A 1.771(7) . ?
S5 C13B 1.779(13) . ?
P1 F1 1.586(3) . ?
P1 F3 1.576(3) . ?
P1 F5 1.589(3) . ?
P1 F6 1.585(3) . ?
P1 F4 1.579(3) . ?
P1 F2 1.579(3) . ?
S6 C12 1.744(4) . ?
S6 C14 1.781(4) . ?
C23 C24 1.378(5) . ?
C22 C21 1.331(5) . ?
C22 C20 1.500(5) . ?
C12 C11 1.352(5) . ?
C26 C25 1.351(5) . ?
C7 C8 1.342(5) . ?
C7 C5 1.494(5) . ?
C10 C9 1.362(5) . ?
C21 C19 1.500(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C18 1.520(5) . ?
C8 C6 1.491(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C4 1.511(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C3 1.508(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.502(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C17 1.520(5) . ?
C18 H18 0.9800 . ?
C18 C16 1.537(5) . ?
C18 C17 1.450(6) . ?
C4 H4 0.9800 . ?
C4 C3 1.454(6) . ?
C4 C2 1.534(5) . ?
C3 H3 0.9800 . ?
C3 C1 1.515(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C17 1.532(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C17 H17 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C13A 1.404(8) . ?
C14 C13B 1.354(15) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
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
S10 C26 C25 S9 -0.1(5) . . . . ?
S10 C26 C25 S11 178.9(2) . . . . ?
S7 C23 C24 S10 -176.4(2) . . . . ?
S7 C23 C24 S9 -0.3(5) . . . . ?
S7 C21 C19 C17 -177.5(3) . . . . ?
S8 C23 C24 S10 1.7(5) . . . . ?
S8 C23 C24 S9 177.8(2) . . . . ?
S8 C22 C21 S7 1.2(5) . . . . ?
S8 C22 C21 C19 176.9(3) . . . . ?
S8 C22 C20 C18 -158.2(3) . . . . ?
S3 C10 C9 S1 1.2(5) . . . . ?
S3 C10 C9 S2 -179.6(2) . . . . ?
S4 C12 C11 S3 0.2(5) . . . . ?
S4 C12 C11 S5 -177.6(2) . . . . ?
S4 C10 C9 S1 178.2(2) . . . . ?
S4 C10 C9 S2 -2.6(5) . . . . ?
S1 C7 C8 S2 -1.4(5) . . . . ?
S1 C7 C8 C6 -176.6(3) . . . . ?
S1 C7 C5 C3 160.6(3) . . . . ?
S2 C8 C6 C4 175.5(3) . . . . ?
S12 C26 C25 S9 -179.3(2) . . . . ?
S12 C26 C25 S11 -0.4(6) . . . . ?
S11 C27 C28 S12 71.5(4) . . . . ?
S6 C12 C11 S3 178.6(2) . . . . ?
S6 C12 C11 S5 0.8(6) . . . . ?
S6 C14 C13A S5 -58.9(12) . . . . ?
S6 C14 C13B S5 40(3) . . . . ?
C23 S7 C21 C22 1.7(4) . . . . ?
C23 S7 C21 C19 -174.2(3) . . . . ?
C23 S8 C22 C21 -3.4(4) . . . . ?
C23 S8 C22 C20 173.9(3) . . . . ?
C22 S8 C23 S7 4.5(3) . . . . ?
C22 S8 C23 C24 -173.7(3) . . . . ?
C22 C21 C19 C17 6.8(6) . . . . ?
C22 C20 C18 C16 -177.0(4) . . . . ?
C22 C20 C18 C17 -45.7(5) . . . . ?
C12 S4 C10 S3 10.9(3) . . . . ?
C12 S4 C10 C9 -166.3(4) . . . . ?
C12 S6 C14 C13A 37.0(8) . . . . ?
C12 S6 C14 C13B -12.5(16) . . . . ?
C26 S10 C24 S9 -0.6(3) . . . . ?
C26 S10 C24 C23 175.8(3) . . . . ?
C26 S12 C28 C27 -39.0(3) . . . . ?
C24 S10 C26 S12 179.8(2) . . . . ?
C24 S10 C26 C25 0.4(3) . . . . ?
C24 S9 C25 S11 -179.3(2) . . . . ?
C24 S9 C25 C26 -0.3(4) . . . . ?
C7 S1 C9 S2 3.2(3) . . . . ?
C7 S1 C9 C10 -177.5(4) . . . . ?
C7 C8 C6 C4 -9.5(6) . . . . ?
C7 C5 C3 C4 42.3(6) . . . . ?
C7 C5 C3 C1 175.9(4) . . . . ?
C10 S3 C11 S5 -175.5(2) . . . . ?
C10 S3 C11 C12 6.3(4) . . . . ?
C10 S4 C12 S6 174.7(2) . . . . ?
C10 S4 C12 C11 -6.7(4) . . . . ?
C21 S7 C23 S8 -4.0(3) . . . . ?
C21 S7 C23 C24 174.2(4) . . . . ?
C21 C22 C20 C18 18.9(6) . . . . ?
C21 C19 C17 C18 -34.0(6) . . . . ?
C21 C19 C17 C15 -166.4(4) . . . . ?
C20 C22 C21 S7 -176.0(3) . . . . ?
C20 C22 C21 C19 -0.3(6) . . . . ?
C20 C18 C17 C19 55.2(6) . . . . ?
C20 C18 C17 C15 -175.8(4) . . . . ?
C25 S9 C24 S10 0.5(3) . . . . ?
C25 S9 C24 C23 -175.8(3) . . . . ?
C25 S11 C27 C28 -58.0(3) . . . . ?
C8 S2 C9 S1 -3.8(3) . . . . ?
C8 S2 C9 C10 176.9(4) . . . . ?
C8 C7 C5 C3 -17.4(6) . . . . ?
C8 C6 C4 C3 35.7(6) . . . . ?
C8 C6 C4 C2 171.2(4) . . . . ?
C6 C4 C3 C5 -53.7(7) . . . . ?
C6 C4 C3 C1 175.8(4) . . . . ?
C9 S1 C7 C8 -1.1(4) . . . . ?
C9 S1 C7 C5 -179.2(3) . . . . ?
C9 S2 C8 C7 3.1(4) . . . . ?
C9 S2 C8 C6 178.5(3) . . . . ?
C5 C7 C8 S2 176.6(3) . . . . ?
C5 C7 C8 C6 1.4(6) . . . . ?
C11 S3 C10 S4 -10.8(3) . . . . ?
C11 S3 C10 C9 166.4(3) . . . . ?
C11 S5 C13A C14 41.3(10) . . . . ?
C11 S5 C13B C14 -39(2) . . . . ?
C27 S11 C25 S9 -157.6(2) . . . . ?
C27 S11 C25 C26 23.4(4) . . . . ?
C28 S12 C26 S10 -175.5(2) . . . . ?
C28 S12 C26 C25 3.8(5) . . . . ?
C16 C18 C17 C19 -177.0(4) . . . . ?
C16 C18 C17 C15 -48.0(7) . . . . ?
C2 C4 C3 C5 174.1(4) . . . . ?
C2 C4 C3 C1 43.6(7) . . . . ?
C14 S6 C12 S4 170.0(3) . . . . ?
C14 S6 C12 C11 -8.4(5) . . . . ?
C13A S5 C11 S3 169.6(5) . . . . ?
C13A S5 C11 C12 -12.6(6) . . . . ?
C13B S5 C11 S3 -158.0(9) . . . . ?
C13B S5 C11 C12 19.9(10) . . . . ?
