#------------------------------------------------------------------------------
#$Date: 2024-12-07 04:54:16 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573424.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_1573424
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         'As F6, 2(C14 H16 S6)'
_chemical_formula_sum            'C28 H32 As F6 S12'
_chemical_formula_weight         942.17
_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             2024-10-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                95.051(2)
_cell_angle_beta                 90.064(2)
_cell_angle_gamma                98.937(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6442(2)
_cell_length_b                   8.21630(10)
_cell_length_c                   32.9681(6)
_cell_measurement_reflns_used    23175
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.2700
_cell_measurement_theta_min      1.8510
_cell_volume                     1770.80(7)
_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      100.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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 4.00 -- -20.00 45.00 0.00 600
 2 ω -110.00 70.00 0.30 4.00 -- -20.00 45.00 90.00 600
 3 ω -110.00 70.00 0.30 4.00 -- -20.00 45.00 180.00 600
 4 ω -110.00 70.00 0.30 4.00 -- -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_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0138793000
_diffrn_orient_matrix_UB_12      0.0863040000
_diffrn_orient_matrix_UB_13      0.0057348000
_diffrn_orient_matrix_UB_21      -0.0092292000
_diffrn_orient_matrix_UB_22      0.0153043000
_diffrn_orient_matrix_UB_23      -0.0207087000
_diffrn_orient_matrix_UB_31      -0.1067860000
_diffrn_orient_matrix_UB_32      -0.0039629000
_diffrn_orient_matrix_UB_33      0.0022064000
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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            28278
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.861
_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    1.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0303
_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)+(0.0387P)²+1.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7328
_reflns_number_total             8143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rac-DMCh-EDT-TTF_AsF6_100K.cif
_cod_data_source_block           rac-dmch-ttf-et_asf6_autored
_cod_database_code               1573424
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C28H28S12AsF6
_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   0.966
_shelx_estimated_absorpt_t_min   0.847
_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
 C14A-C13B \\sim C14B-C13B
 with sigma of 0.02
 C14A-C13A \\sim C14A-C13B
 with sigma of 0.02
 C14A-C13A \\sim C14B-C13A
 with sigma of 0.02
 S6-C14A \\sim S6-C14B
 with sigma of 0.02
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C4-C3A \\sim C4A-C3A
 with sigma of 0.02
 C5-C3 \\sim C5-C3A
 with sigma of 0.02
 C6-C4 \\sim C6-C4A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.02
 C4-C3 \\sim C4-C3A
 with sigma of 0.02
 C17A-C18B \\sim C17B-C18B
 with sigma of 0.02
 C20-C18A \\sim C20-C18B
 with sigma of 0.02
 C18A-C17A \\sim C18A-C17B
 with sigma of 0.02
 C16-C18A \\sim C16-C18B
 with sigma of 0.02
 C18A-C17A \\sim C18B-C17A
 with sigma of 0.02
 C19-C17A \\sim C19-C17B
 with sigma of 0.02
 C15-C17A \\sim C15-C17B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3 \\sim C3A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C13A \\sim C13B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C18A \\sim C18B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C18B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C5, C6, C7, C8, C3A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S5, S6, C11, C13B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C19, C20, C22, C17B, C18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Sof(H5BC)=Sof(H5BD)=Sof(H6BC)=Sof(H6BD)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=1-
 FVAR(2)
 Sof(H5AA)=Sof(H5AB)=Sof(H6AA)=Sof(H6AB)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=FVAR(2)
 Sof(H19C)=Sof(H19D)=Sof(H20C)=Sof(H20D)=Sof(C17B)=Sof(H17B)=Sof(C18B)=
 Sof(H18B)=1-FVAR(3)
 Sof(H19A)=Sof(H19B)=Sof(H20A)=Sof(H20B)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C3A(H3A), C4A(H4A), C17A(H17A), C18A(H18A), C17B(H17B),
 C18B(H18B)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5AA,H5AB), C5(H5BC,H5BD), C6(H6AA,H6AB), C6(H6BC,H6BD), C13A(H13A,H13B),
 C14A(H14A,H14B), C13B(H13C,H13D), C14B(H14C,H14D), C19(H19A,H19B), C19(H19C,
 H19D), C20(H20A,H20B), C20(H20C,H20D), C27(H27A,H27B), C28(H28A,H28B)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.861
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
As1 As 0.76938(3) 0.51700(2) 0.20017(2) 0.01657(6) Uani 1 1 d . . . . .
F1 F 0.8384(2) 0.67728(15) 0.17001(4) 0.0243(3) Uani 1 1 d . . . . .
F2 F 0.5300(2) 0.57073(19) 0.20576(4) 0.0318(3) Uani 1 1 d . . . . .
F3 F 0.8518(2) 0.64492(17) 0.24299(4) 0.0298(3) Uani 1 1 d . . . . .
F4 F 1.0081(2) 0.46174(18) 0.19385(4) 0.0308(3) Uani 1 1 d . . . . .
F5 F 0.6845(2) 0.38903(16) 0.15710(4) 0.0305(3) Uani 1 1 d . . . . .
F6 F 0.7041(2) 0.35542(17) 0.22996(4) 0.0336(3) Uani 1 1 d . . . . .
S1 S 1.21266(8) 0.29067(7) 0.51674(2) 0.01700(11) Uani 1 1 d . . . . .
S2 S 0.77902(8) 0.23111(6) 0.49225(2) 0.01696(11) Uani 1 1 d . . . . .
S3 S 1.33540(8) 0.43494(6) 0.43109(2) 0.01521(10) Uani 1 1 d . . . . .
S4 S 0.90440(8) 0.37226(6) 0.40451(2) 0.01607(11) Uani 1 1 d . . . . .
S5 S 1.50340(8) 0.49552(7) 0.35037(2) 0.02010(11) Uani 1 1 d D . . . .
S6 S 0.98686(8) 0.41682(7) 0.31757(2) 0.01972(11) Uani 1 1 d D . . . .
C1 C 1.0245(4) 0.0775(4) 0.66071(7) 0.0313(6) Uani 1 1 d D . . . .
H1A H 1.045431 -0.037803 0.655139 0.047 Uiso 1 1 calc R U . A 1
H1B H 0.924009 0.084809 0.682266 0.047 Uiso 1 1 calc R U . A 1
H1C H 1.153813 0.146077 0.669524 0.047 Uiso 1 1 calc R U . A 1
C2 C 0.5846(4) -0.0135(3) 0.63354(7) 0.0266(5) Uani 1 1 d D . . . .
H2A H 0.541742 0.090738 0.644127 0.040 Uiso 1 1 calc R U . B 1
H2B H 0.632384 -0.068257 0.656138 0.040 Uiso 1 1 calc R U . B 1
H2C H 0.469095 -0.085736 0.619675 0.040 Uiso 1 1 calc R U . B 1
C5 C 1.1159(3) 0.1545(3) 0.59078(6) 0.0178(4) Uani 1 1 d D . . . .
H5AA H 1.227424 0.242942 0.601038 0.021 Uiso 0.802(9) 1 calc R U P C 1
H5AB H 1.171651 0.049371 0.587071 0.021 Uiso 0.802(9) 1 calc R U P C 1
H5BC H 1.161626 0.258713 0.607992 0.021 Uiso 0.198(9) 1 calc R U P C 2
H5BD H 1.234656 0.096196 0.586275 0.021 Uiso 0.198(9) 1 calc R U P C 2
C6 C 0.6741(3) 0.0933(3) 0.56608(6) 0.0191(4) Uani 1 1 d D . . . .
H6AA H 0.583202 0.004186 0.549861 0.023 Uiso 0.802(9) 1 calc R U P C 1
H6AB H 0.592183 0.179552 0.575743 0.023 Uiso 0.802(9) 1 calc R U P C 1
H6BC H 0.625856 -0.022638 0.555422 0.023 Uiso 0.198(9) 1 calc R U P C 2
H6BD H 0.558219 0.155325 0.564723 0.023 Uiso 0.198(9) 1 calc R U P C 2
C7 C 1.0390(3) 0.1943(2) 0.55055(6) 0.0160(4) Uani 1 1 d . . . . .
C8 C 0.8416(3) 0.1669(2) 0.53953(6) 0.0155(4) Uani 1 1 d . . . . .
C9 C 1.0305(3) 0.3040(2) 0.47940(6) 0.0144(4) Uani 1 1 d . . . . .
C10 C 1.0827(3) 0.3642(2) 0.44300(6) 0.0137(4) Uani 1 1 d . . . . .
C11 C 1.2843(3) 0.4431(2) 0.37905(6) 0.0140(4) Uani 1 1 d . . . . .
C12 C 1.0879(3) 0.4137(2) 0.36652(6) 0.0142(4) Uani 1 1 d . . . . .
C3 C 0.9466(4) 0.1391(5) 0.62187(8) 0.0173(8) Uani 0.802(9) 1 d D U P C 1
H3 H 0.907538 0.250822 0.628851 0.021 Uiso 0.802(9) 1 calc R U P C 1
C4 C 0.7594(5) 0.0222(5) 0.60308(10) 0.0189(7) Uani 0.802(9) 1 d D . P C 1
H4 H 0.803674 -0.085291 0.593420 0.023 Uiso 0.802(9) 1 calc R U P C 1
C13A C 1.4001(5) 0.4497(5) 0.29927(8) 0.0230(9) Uani 0.766(8) 1 d D U P D 1
H13A H 1.504092 0.493884 0.279910 0.028 Uiso 0.766(8) 1 calc R U P D 1
H13B H 1.371121 0.328122 0.293113 0.028 Uiso 0.766(8) 1 calc R U P D 1
C14A C 1.2062(5) 0.5214(6) 0.29260(11) 0.0236(9) Uani 0.766(8) 1 d D . P D 1
H14A H 1.176812 0.514519 0.262998 0.028 Uiso 0.766(8) 1 calc R U P D 1
H14B H 1.228841 0.639782 0.302872 0.028 Uiso 0.766(8) 1 calc R U P D 1
C3A C 0.9461(16) 0.0431(18) 0.6137(3) 0.015(3) Uani 0.198(9) 1 d D U P C 2
H3A H 0.939532 -0.076284 0.603820 0.018 Uiso 0.198(9) 1 calc R U P C 2
C4A C 0.741(2) 0.097(2) 0.6101(3) 0.017(3) Uani 0.198(9) 1 d D . P C 2
H4A H 0.751241 0.212923 0.622767 0.020 Uiso 0.198(9) 1 calc R U P C 2
C13B C 1.3932(16) 0.5662(15) 0.3055(3) 0.024(3) Uani 0.234(8) 1 d D U P D 2
H13C H 1.344423 0.672365 0.313260 0.029 Uiso 0.234(8) 1 calc R U P D 2
H13D H 1.500100 0.586179 0.284842 0.029 Uiso 0.234(8) 1 calc R U P D 2
C14B C 1.2193(18) 0.443(2) 0.2872(4) 0.028(3) Uani 0.234(8) 1 d D . P D 2
H14C H 1.265978 0.334373 0.282451 0.033 Uiso 0.234(8) 1 calc R U P D 2
H14D H 1.184441 0.477133 0.260350 0.033 Uiso 0.234(8) 1 calc R U P D 2
S7 S 0.66339(7) 0.05177(6) 0.09305(2) 0.01298(10) Uani 1 1 d . . . . .
S8 S 0.25794(7) 0.12902(6) 0.07701(2) 0.01305(10) Uani 1 1 d . . . . .
S9 S 0.81713(7) 0.18544(6) 0.00665(2) 0.01339(10) Uani 1 1 d . . . . .
S10 S 0.40886(7) 0.26618(6) -0.00817(2) 0.01241(10) Uani 1 1 d . . . . .
S11 S 0.99719(8) 0.31340(6) -0.06829(2) 0.01614(11) Uani 1 1 d . . . . .
S12 S 0.50780(8) 0.41322(6) -0.08545(2) 0.01422(10) Uani 1 1 d . . . . .
C15 C 0.4647(4) -0.0434(3) 0.24571(6) 0.0254(5) Uani 1 1 d D . . . .
H15A H 0.560086 -0.123081 0.246026 0.038 Uiso 1 1 calc R U . E 1
H15B H 0.354330 -0.071969 0.264753 0.038 Uiso 1 1 calc R U . E 1
H15C H 0.536751 0.068038 0.253884 0.038 Uiso 1 1 calc R U . E 1
C16 C 0.0603(4) 0.0629(3) 0.23073(7) 0.0286(5) Uani 1 1 d D . . . .
H16A H -0.033740 0.140883 0.226526 0.043 Uiso 1 1 calc R U . F 1
H16B H 0.118034 0.084758 0.258398 0.043 Uiso 1 1 calc R U . F 1
H16C H -0.013396 -0.050473 0.227025 0.043 Uiso 1 1 calc R U . F 1
C19 C 0.5536(3) -0.0177(3) 0.17262(6) 0.0158(4) Uani 1 1 d D . . . .
H19A H 0.657962 0.072007 0.185104 0.019 Uiso 0.775(7) 1 calc R U P G 1
H19B H 0.616969 -0.119062 0.168211 0.019 Uiso 0.775(7) 1 calc R U P G 1
H19C H 0.696827 0.033472 0.178466 0.019 Uiso 0.225(7) 1 calc R U P G 2
H19D H 0.546008 -0.139252 0.171604 0.019 Uiso 0.225(7) 1 calc R U P G 2
C20 C 0.1370(3) 0.0632(3) 0.15633(6) 0.0156(4) Uani 1 1 d D . . . .
H20A H 0.042411 -0.042797 0.152511 0.019 Uiso 0.775(7) 1 calc R U P G 1
H20B H 0.058140 0.154135 0.153001 0.019 Uiso 0.775(7) 1 calc R U P G 1
H20C H 0.007921 0.001825 0.144155 0.019 Uiso 0.225(7) 1 calc R U P G 2
H20D H 0.115492 0.178142 0.164383 0.019 Uiso 0.225(7) 1 calc R U P G 2
C21 C 0.4873(3) 0.0291(2) 0.13236(6) 0.0125(4) Uani 1 1 d . . . . .
C22 C 0.3010(3) 0.0655(2) 0.12500(6) 0.0121(4) Uani 1 1 d . . . . .
C23 C 0.5036(3) 0.1252(2) 0.05986(6) 0.0117(4) Uani 1 1 d . . . . .
C24 C 0.5686(3) 0.1817(2) 0.02306(6) 0.0124(4) Uani 1 1 d . . . . .
C25 C 0.7821(3) 0.2798(2) -0.03776(6) 0.0123(4) Uani 1 1 d . . . . .
C26 C 0.5947(3) 0.3188(2) -0.04476(6) 0.0123(4) Uani 1 1 d . . . . .
C27 C 0.9305(3) 0.4842(2) -0.09408(6) 0.0146(4) Uani 1 1 d . . . . .
H27A H 0.919248 0.578199 -0.073706 0.017 Uiso 1 1 calc R U . . .
H27B H 1.040555 0.520859 -0.113000 0.017 Uiso 1 1 calc R U . . .
C28 C 0.7306(3) 0.4368(3) -0.11781(6) 0.0152(4) Uani 1 1 d . . . . .
H28A H 0.733768 0.331401 -0.134668 0.018 Uiso 1 1 calc R U . . .
H28B H 0.717691 0.522813 -0.136463 0.018 Uiso 1 1 calc R U . . .
C17A C 0.3744(4) -0.0485(5) 0.20219(8) 0.0146(7) Uani 0.775(7) 1 d D . P G 1
H17A H 0.294163 -0.160477 0.194616 0.017 Uiso 0.775(7) 1 calc R U P G 1
C18A C 0.2338(4) 0.0841(4) 0.19959(7) 0.0141(7) Uani 0.775(7) 1 d D U P G 1
H18A H 0.315748 0.196992 0.204650 0.017 Uiso 0.775(7) 1 calc R U P G 1
C17B C 0.4136(14) 0.0423(16) 0.2073(2) 0.012(2) Uani 0.225(7) 1 d D . P G 2
H17B H 0.439332 0.165448 0.212727 0.015 Uiso 0.225(7) 1 calc R U P G 2
C18B C 0.1917(14) -0.0200(14) 0.1956(2) 0.014(2) Uani 0.225(7) 1 d D U P G 2
H18B H 0.158808 -0.143447 0.192288 0.016 Uiso 0.225(7) 1 calc R U P G 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'
As As 0.0499 2.0058 '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'
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
F1 As1 F5 89.40(6) . . ?
F2 As1 F1 90.43(7) . . ?
F2 As1 F4 179.13(7) . . ?
F2 As1 F5 89.61(7) . . ?
F2 As1 F6 90.54(7) . . ?
F3 As1 F1 90.52(6) . . ?
F3 As1 F2 89.90(7) . . ?
F3 As1 F4 90.96(7) . . ?
F3 As1 F5 179.50(7) . . ?
F3 As1 F6 89.79(7) . . ?
F4 As1 F1 89.40(7) . . ?
F4 As1 F5 89.53(7) . . ?
F6 As1 F1 178.98(7) . . ?
F6 As1 F4 89.62(7) . . ?
F6 As1 F5 90.30(7) . . ?
C9 S1 C7 95.39(10) . . ?
C9 S2 C8 95.37(10) . . ?
C10 S3 C11 94.66(9) . . ?
C10 S4 C12 94.88(10) . . ?
C11 S5 C13A 100.88(12) . . ?
C11 S5 C13B 100.9(3) . . ?
C12 S6 C14A 100.57(13) . . ?
C12 S6 C14B 101.4(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H5AA C5 H5AB 108.0 . . ?
H5BC C5 H5BD 108.0 . . ?
C7 C5 H5AA 109.4 . . ?
C7 C5 H5AB 109.4 . . ?
C7 C5 H5BC 109.3 . . ?
C7 C5 H5BD 109.3 . . ?
C7 C5 C3 111.17(18) . . ?
C7 C5 C3A 111.6(4) . . ?
C3 C5 H5AA 109.4 . . ?
C3 C5 H5AB 109.4 . . ?
C3A C5 H5BC 109.3 . . ?
C3A C5 H5BD 109.3 . . ?
H6AA C6 H6AB 108.0 . . ?
H6BC C6 H6BD 107.8 . . ?
C8 C6 H6AA 109.3 . . ?
C8 C6 H6AB 109.3 . . ?
C8 C6 H6BC 109.0 . . ?
C8 C6 H6BD 109.0 . . ?
C8 C6 C4 111.63(19) . . ?
C8 C6 C4A 112.8(4) . . ?
C4 C6 H6AA 109.3 . . ?
C4 C6 H6AB 109.3 . . ?
C4A C6 H6BC 109.0 . . ?
C4A C6 H6BD 109.0 . . ?
C5 C7 S1 119.02(15) . . ?
C8 C7 S1 117.45(15) . . ?
C8 C7 C5 123.46(18) . . ?
C6 C8 S2 119.33(15) . . ?
C7 C8 S2 116.97(15) . . ?
C7 C8 C6 123.62(18) . . ?
S1 C9 S2 114.74(11) . . ?
C10 C9 S1 122.01(16) . . ?
C10 C9 S2 123.24(16) . . ?
S3 C10 S4 115.07(11) . . ?
C9 C10 S3 122.04(15) . . ?
C9 C10 S4 122.88(16) . . ?
S5 C11 S3 113.66(11) . . ?
C12 C11 S3 117.66(15) . . ?
C12 C11 S5 128.66(15) . . ?
S6 C12 S4 114.73(11) . . ?
C11 C12 S4 116.37(15) . . ?
C11 C12 S6 128.87(16) . . ?
C1 C3 H3 108.7 . . ?
C1 C3 C4 112.1(3) . . ?
C5 C3 C1 109.4(2) . . ?
C5 C3 H3 108.7 . . ?
C5 C3 C4 109.3(3) . . ?
C4 C3 H3 108.7 . . ?
C2 C4 H4 108.0 . . ?
C6 C4 C2 108.2(2) . . ?
C6 C4 H4 108.0 . . ?
C3 C4 C2 113.3(3) . . ?
C3 C4 C6 111.1(3) . . ?
C3 C4 H4 108.0 . . ?
S5 C13A H13A 108.9 . . ?
S5 C13A H13B 108.9 . . ?
H13A C13A H13B 107.7 . . ?
C14A C13A S5 113.6(3) . . ?
C14A C13A H13A 108.9 . . ?
C14A C13A H13B 108.9 . . ?
S6 C14A H14A 108.9 . . ?
S6 C14A H14B 108.9 . . ?
C13A C14A S6 113.4(3) . . ?
C13A C14A H14A 108.9 . . ?
C13A C14A H14B 108.9 . . ?
H14A C14A H14B 107.7 . . ?
C1 C3A H3A 110.9 . . ?
C5 C3A C1 102.6(6) . . ?
C5 C3A H3A 110.9 . . ?
C4A C3A C1 109.1(10) . . ?
C4A C3A C5 112.0(10) . . ?
C4A C3A H3A 110.9 . . ?
C2 C4A H4A 108.3 . . ?
C6 C4A C2 110.7(7) . . ?
C6 C4A H4A 108.3 . . ?
C3A C4A C2 109.5(11) . . ?
C3A C4A C6 111.8(11) . . ?
C3A C4A H4A 108.3 . . ?
S5 C13B H13C 109.2 . . ?
S5 C13B H13D 109.2 . . ?
H13C C13B H13D 107.9 . . ?
C14B C13B S5 112.2(9) . . ?
C14B C13B H13C 109.2 . . ?
C14B C13B H13D 109.2 . . ?
S6 C14B H14C 108.3 . . ?
S6 C14B H14D 108.3 . . ?
C13B C14B S6 115.7(9) . . ?
C13B C14B H14C 108.3 . . ?
C13B C14B H14D 108.3 . . ?
H14C C14B H14D 107.4 . . ?
C23 S7 C21 95.60(9) . . ?
C23 S8 C22 95.74(9) . . ?
C24 S9 C25 95.25(9) . . ?
C24 S10 C26 95.31(9) . . ?
C25 S11 C27 98.39(9) . . ?
C26 S12 C28 102.02(9) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17A C15 H15A 109.5 . . ?
C17A C15 H15B 109.5 . . ?
C17A C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18A C16 H16A 109.5 . . ?
C18A C16 H16B 109.5 . . ?
C18A C16 H16C 109.5 . . ?
H19A C19 H19B 107.9 . . ?
H19C C19 H19D 108.1 . . ?
C21 C19 H19A 109.2 . . ?
C21 C19 H19B 109.2 . . ?
C21 C19 H19C 109.6 . . ?
C21 C19 H19D 109.6 . . ?
C21 C19 C17A 112.26(18) . . ?
C21 C19 C17B 110.2(3) . . ?
C17A C19 H19A 109.2 . . ?
C17A C19 H19B 109.2 . . ?
C17B C19 H19C 109.6 . . ?
C17B C19 H19D 109.6 . . ?
H20A C20 H20B 108.2 . . ?
H20C C20 H20D 107.9 . . ?
C22 C20 H20A 109.7 . . ?
C22 C20 H20B 109.7 . . ?
C22 C20 H20C 109.1 . . ?
C22 C20 H20D 109.1 . . ?
C22 C20 C18A 109.81(17) . . ?
C22 C20 C18B 112.4(3) . . ?
C18A C20 H20A 109.7 . . ?
C18A C20 H20B 109.7 . . ?
C18B C20 H20C 109.1 . . ?
C18B C20 H20D 109.1 . . ?
C19 C21 S7 119.37(15) . . ?
C22 C21 S7 116.78(14) . . ?
C22 C21 C19 123.72(17) . . ?
C20 C22 S8 119.64(14) . . ?
C21 C22 S8 116.79(15) . . ?
C21 C22 C20 123.47(17) . . ?
S8 C23 S7 114.90(11) . . ?
C24 C23 S7 122.68(15) . . ?
C24 C23 S8 122.39(15) . . ?
S9 C24 S10 115.75(11) . . ?
C23 C24 S9 122.55(15) . . ?
C23 C24 S10 121.58(15) . . ?
S9 C25 S11 115.15(11) . . ?
C26 C25 S9 117.42(15) . . ?
C26 C25 S11 127.42(15) . . ?
S12 C26 S10 114.29(11) . . ?
C25 C26 S10 116.26(14) . . ?
C25 C26 S12 129.45(15) . . ?
S11 C27 H27A 109.2 . . ?
S11 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 S11 112.06(13) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
S12 C28 H28A 108.9 . . ?
S12 C28 H28B 108.9 . . ?
C27 C28 S12 113.42(13) . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C15 C17A H17A 109.2 . . ?
C15 C17A C18A 111.2(2) . . ?
C19 C17A C15 107.9(2) . . ?
C19 C17A H17A 109.2 . . ?
C19 C17A C18A 110.1(2) . . ?
C18A C17A H17A 109.2 . . ?
C16 C18A C20 108.3(2) . . ?
C16 C18A C17A 111.3(2) . . ?
C16 C18A H18A 109.6 . . ?
C20 C18A C17A 108.3(2) . . ?
C20 C18A H18A 109.6 . . ?
C17A C18A H18A 109.6 . . ?
C15 C17B C19 106.0(6) . . ?
C15 C17B H17B 111.2 . . ?
C19 C17B H17B 111.2 . . ?
C18B C17B C15 107.8(8) . . ?
C18B C17B C19 109.2(8) . . ?
C18B C17B H17B 111.2 . . ?
C16 C18B H18B 112.9 . . ?
C20 C18B C16 103.1(5) . . ?
C20 C18B H18B 112.9 . . ?
C17B C18B C16 105.4(7) . . ?
C17B C18B C20 108.8(7) . . ?
C17B C18B H18B 112.9 . . ?
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
As1 F1 1.7254(12) . ?
As1 F2 1.7214(14) . ?
As1 F3 1.7191(13) . ?
As1 F4 1.7240(14) . ?
As1 F5 1.7295(13) . ?
As1 F6 1.7224(13) . ?
S1 C7 1.754(2) . ?
S1 C9 1.747(2) . ?
S2 C8 1.758(2) . ?
S2 C9 1.751(2) . ?
S3 C10 1.746(2) . ?
S3 C11 1.758(2) . ?
S4 C10 1.748(2) . ?
S4 C12 1.767(2) . ?
S5 C11 1.754(2) . ?
S5 C13A 1.805(3) . ?
S5 C13B 1.828(8) . ?
S6 C12 1.751(2) . ?
S6 C14A 1.810(3) . ?
S6 C14B 1.836(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.536(3) . ?
C1 C3A 1.622(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.546(4) . ?
C2 C4A 1.527(10) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C7 1.501(3) . ?
C5 C3 1.521(3) . ?
C5 C3A 1.576(9) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C8 1.502(3) . ?
C6 C4 1.542(4) . ?
C6 C4A 1.513(10) . ?
C7 C8 1.340(3) . ?
C9 C10 1.363(3) . ?
C11 C12 1.347(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.541(5) . ?
C4 H4 1.0000 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.521(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C3A H3A 1.0000 . ?
C3A C4A 1.50(2) . ?
C4A H4A 1.0000 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.500(19) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
S7 C21 1.750(2) . ?
S7 C23 1.7324(19) . ?
S8 C22 1.7459(19) . ?
S8 C23 1.732(2) . ?
S9 C24 1.735(2) . ?
S9 C25 1.7476(19) . ?
S10 C24 1.738(2) . ?
S10 C26 1.760(2) . ?
S11 C25 1.750(2) . ?
S11 C27 1.814(2) . ?
S12 C26 1.7480(19) . ?
S12 C28 1.822(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C17A 1.549(3) . ?
C15 C17B 1.563(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C18A 1.544(3) . ?
C16 C18B 1.617(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C21 1.498(3) . ?
C19 C17A 1.544(3) . ?
C19 C17B 1.569(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C22 1.501(3) . ?
C20 C18A 1.548(3) . ?
C20 C18B 1.583(8) . ?
C21 C22 1.345(3) . ?
C23 C24 1.383(3) . ?
C25 C26 1.357(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.550(4) . ?
C18A H18A 1.0000 . ?
C17B H17B 1.0000 . ?
C17B C18B 1.522(15) . ?
C18B H18B 1.0000 . ?
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 C7 C8 S2 -0.1(2) . . . . ?
S1 C7 C8 C6 -176.88(16) . . . . ?
S1 C9 C10 S3 -0.8(3) . . . . ?
S1 C9 C10 S4 177.78(11) . . . . ?
S2 C9 C10 S3 -179.68(11) . . . . ?
S2 C9 C10 S4 -1.1(3) . . . . ?
S3 C11 C12 S4 0.6(2) . . . . ?
S3 C11 C12 S6 178.48(12) . . . . ?
S5 C11 C12 S4 -177.41(12) . . . . ?
S5 C11 C12 S6 0.4(3) . . . . ?
S5 C13A C14A S6 -71.7(4) . . . . ?
S5 C13B C14B S6 69.3(13) . . . . ?
C1 C3 C4 C2 53.6(4) . . . . ?
C1 C3 C4 C6 175.7(2) . . . . ?
C1 C3A C4A C2 -66.0(13) . . . . ?
C1 C3A C4A C6 171.0(6) . . . . ?
C5 C7 C8 S2 176.85(16) . . . . ?
C5 C7 C8 C6 0.0(3) . . . . ?
C5 C3 C4 C2 175.1(2) . . . . ?
C5 C3 C4 C6 -62.9(4) . . . . ?
C5 C3A C4A C2 -178.9(6) . . . . ?
C5 C3A C4A C6 58.1(15) . . . . ?
C7 S1 C9 S2 2.63(13) . . . . ?
C7 S1 C9 C10 -176.35(18) . . . . ?
C7 C5 C3 C1 173.0(2) . . . . ?
C7 C5 C3 C4 50.0(3) . . . . ?
C7 C5 C3A C1 -158.0(5) . . . . ?
C7 C5 C3A C4A -41.1(12) . . . . ?
C8 S2 C9 S1 -2.65(13) . . . . ?
C8 S2 C9 C10 176.31(18) . . . . ?
C8 C6 C4 C2 167.2(2) . . . . ?
C8 C6 C4 C3 42.2(4) . . . . ?
C8 C6 C4A C2 -166.8(8) . . . . ?
C8 C6 C4A C3A -44.5(13) . . . . ?
C9 S1 C7 C5 -178.61(17) . . . . ?
C9 S1 C7 C8 -1.56(18) . . . . ?
C9 S2 C8 C6 178.60(17) . . . . ?
C9 S2 C8 C7 1.64(18) . . . . ?
C10 S3 C11 S5 -175.30(11) . . . . ?
C10 S3 C11 C12 6.37(18) . . . . ?
C10 S4 C12 S6 174.57(11) . . . . ?
C10 S4 C12 C11 -7.27(17) . . . . ?
C11 S3 C10 S4 -11.22(13) . . . . ?
C11 S3 C10 C9 167.45(18) . . . . ?
C11 S5 C13A C14A 48.0(3) . . . . ?
C11 S5 C13B C14B -51.4(9) . . . . ?
C12 S4 C10 S3 11.51(13) . . . . ?
C12 S4 C10 C9 -167.14(18) . . . . ?
C12 S6 C14A C13A 49.0(3) . . . . ?
C12 S6 C14B C13B -42.8(12) . . . . ?
C3 C5 C7 S1 156.8(2) . . . . ?
C3 C5 C7 C8 -20.0(3) . . . . ?
C4 C6 C8 S2 171.9(2) . . . . ?
C4 C6 C8 C7 -11.4(3) . . . . ?
C13A S5 C11 S3 168.56(15) . . . . ?
C13A S5 C11 C12 -13.3(2) . . . . ?
C14A S6 C12 S4 163.48(19) . . . . ?
C14A S6 C12 C11 -14.4(3) . . . . ?
C3A C5 C7 S1 -170.6(6) . . . . ?
C3A C5 C7 C8 12.5(7) . . . . ?
C4A C6 C8 S2 -161.0(8) . . . . ?
C4A C6 C8 C7 15.7(8) . . . . ?
C13B S5 C11 S3 -159.9(4) . . . . ?
C13B S5 C11 C12 18.2(4) . . . . ?
C14B S6 C12 S4 -174.9(5) . . . . ?
C14B S6 C12 C11 7.2(6) . . . . ?
S7 C21 C22 S8 0.5(2) . . . . ?
S7 C21 C22 C20 -175.88(15) . . . . ?
S7 C23 C24 S9 -0.3(2) . . . . ?
S7 C23 C24 S10 -176.03(10) . . . . ?
S8 C23 C24 S9 177.45(10) . . . . ?
S8 C23 C24 S10 1.7(2) . . . . ?
S9 C25 C26 S10 -0.8(2) . . . . ?
S9 C25 C26 S12 179.81(11) . . . . ?
S11 C25 C26 S10 179.29(11) . . . . ?
S11 C25 C26 S12 -0.1(3) . . . . ?
S11 C27 C28 S12 72.30(17) . . . . ?
C15 C17A C18A C16 -57.0(3) . . . . ?
C15 C17A C18A C20 -175.9(2) . . . . ?
C15 C17B C18B C16 70.8(9) . . . . ?
C15 C17B C18B C20 -179.2(5) . . . . ?
C19 C21 C22 S8 176.29(15) . . . . ?
C19 C21 C22 C20 -0.1(3) . . . . ?
C19 C17A C18A C16 -176.5(2) . . . . ?
C19 C17A C18A C20 64.6(3) . . . . ?
C19 C17B C18B C16 -174.4(5) . . . . ?
C19 C17B C18B C20 -64.5(10) . . . . ?
C21 S7 C23 S8 -4.13(12) . . . . ?
C21 S7 C23 C24 173.78(17) . . . . ?
C21 C19 C17A C15 -163.3(2) . . . . ?
C21 C19 C17A C18A -41.7(3) . . . . ?
C21 C19 C17B C15 168.4(5) . . . . ?
C21 C19 C17B C18B 52.5(9) . . . . ?
C22 S8 C23 S7 4.36(12) . . . . ?
C22 S8 C23 C24 -173.56(17) . . . . ?
C22 C20 C18A C16 -174.1(2) . . . . ?
C22 C20 C18A C17A -53.3(3) . . . . ?
C22 C20 C18B C16 154.9(4) . . . . ?
C22 C20 C18B C17B 43.4(9) . . . . ?
C23 S7 C21 C19 -173.78(16) . . . . ?
C23 S7 C21 C22 2.17(17) . . . . ?
C23 S8 C22 C20 173.61(16) . . . . ?
C23 S8 C22 C21 -2.95(17) . . . . ?
C24 S9 C25 S11 -179.29(11) . . . . ?
C24 S9 C25 C26 0.79(17) . . . . ?
C24 S10 C26 S12 179.85(11) . . . . ?
C24 S10 C26 C25 0.36(16) . . . . ?
C25 S9 C24 S10 -0.51(12) . . . . ?
C25 S9 C24 C23 -176.48(17) . . . . ?
C25 S11 C27 C28 -59.55(15) . . . . ?
C26 S10 C24 S9 0.18(12) . . . . ?
C26 S10 C24 C23 176.19(16) . . . . ?
C26 S12 C28 C27 -38.57(16) . . . . ?
C27 S11 C25 S9 -155.41(11) . . . . ?
C27 S11 C25 C26 24.50(19) . . . . ?
C28 S12 C26 S10 -176.55(10) . . . . ?
C28 S12 C26 C25 2.8(2) . . . . ?
C17A C19 C21 S7 -174.50(19) . . . . ?
C17A C19 C21 C22 9.9(3) . . . . ?
C18A C20 C22 S8 -153.72(17) . . . . ?
C18A C20 C22 C21 22.6(3) . . . . ?
C17B C19 C21 S7 155.4(5) . . . . ?
C17B C19 C21 C22 -20.2(6) . . . . ?
C18B C20 C22 S8 172.3(5) . . . . ?
C18B C20 C22 C21 -11.4(5) . . . . ?
