#------------------------------------------------------------------------------
#$Date: 2019-09-16 10:49:30 +0300 (Mon, 16 Sep 2019) $
#$Revision: 218301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/38/7233855.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_7233855
loop_
_publ_author_name
'Jibin Sun'
'Xiaofeng Lu'
'Manabu Ishikawa'
'Yoshiaki Nakano'
'Shangxi Zhang'
'Jinlian Zhao,'
'Yongliang Shao'
'Zhaohui Wang'
'Hideki Yamochi'
'Xiangfeng Shao'
_publ_section_title
;
 Inclusion complexes of fullerenes with flexible tetrathiafulvalene
 derivatives bearing four aryls through sulfur bridges
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8071
_journal_page_last               8076
_journal_paper_doi               10.1039/C4TC01362J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C95 H28 O4 S10'
_chemical_formula_sum            'C95 H28 O4 S10'
_chemical_formula_weight         1553.77
_chemical_name_common            (TTF1)(C60)(CS2)
_chemical_name_systematic
;
(TTF1)(C60)(CS2)
;
_chemical_temperature_decomposition 523
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.299(5)
_cell_angle_beta                 104.031(5)
_cell_angle_gamma                100.895(7)
_cell_formula_units_Z            1
_cell_length_a                   10.283(4)
_cell_length_b                   10.340(4)
_cell_length_c                   16.018(7)
_cell_measurement_reflns_used    5692
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.1
_cell_volume                     1553.0(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16272
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0235(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                4845
_reflns_number_total             7290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been '523,
decomposed'. The value '523, decomposed' was changed to '523'.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1552.9(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233855
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0296(2) 1.0237(2) 0.54515(13) 0.0128(4) Uani 1 1 d . . .
C2A C 0.1911(2) 1.0789(2) 0.70778(14) 0.0152(4) Uani 1 1 d . . .
C3A C 0.1070(2) 1.1640(2) 0.71355(14) 0.0152(4) Uani 1 1 d . . .
C4A C 0.3071(2) 0.9327(2) 0.81922(14) 0.0159(4) Uani 1 1 d . . .
C5A C 0.4181(2) 0.9141(2) 0.87984(14) 0.0167(4) Uani 1 1 d . . .
H5A H 0.5009 0.9829 0.9048 0.020 Uiso 1 1 calc R . .
C6A C 0.4049(2) 0.7917(2) 0.90315(14) 0.0184(5) Uani 1 1 d . . .
C7A C 0.2816(2) 0.6885(2) 0.86541(14) 0.0200(5) Uani 1 1 d . . .
H7A H 0.2728 0.6065 0.8807 0.024 Uiso 1 1 calc R . .
C8A C 0.1724(2) 0.7093(2) 0.80485(15) 0.0215(5) Uani 1 1 d . . .
H8A H 0.0901 0.6400 0.7793 0.026 Uiso 1 1 calc R . .
C9A C 0.1824(2) 0.8311(2) 0.78116(14) 0.0197(5) Uani 1 1 d . . .
H9A H 0.1077 0.8443 0.7409 0.024 Uiso 1 1 calc R . .
C10A C -0.0319(2) 1.2873(2) 0.82411(14) 0.0168(4) Uani 1 1 d . . .
C11A C -0.0570(2) 1.4104(2) 0.86584(14) 0.0169(4) Uani 1 1 d . . .
H11A H 0.0075 1.4938 0.8783 0.020 Uiso 1 1 calc R . .
C12A C -0.1793(2) 1.4067(2) 0.88859(14) 0.0208(5) Uani 1 1 d . . .
C13A C -0.2779(3) 1.2826(2) 0.86650(17) 0.0283(6) Uani 1 1 d . . .
H13A H -0.3606 1.2804 0.8807 0.034 Uiso 1 1 calc R . .
C14A C -0.2526(3) 1.1628(3) 0.82354(18) 0.0317(6) Uani 1 1 d . . .
H14A H -0.3198 1.0801 0.8080 0.038 Uiso 1 1 calc R . .
C15A C -0.1290(3) 1.1626(2) 0.80290(16) 0.0245(5) Uani 1 1 d . . .
H15A H -0.1117 1.0807 0.7755 0.029 Uiso 1 1 calc R . .
C16A C 0.5228(3) 0.6503(2) 0.97541(16) 0.0257(5) Uani 1 1 d . . .
H16A H 0.6083 0.6574 1.0191 0.039 Uiso 1 1 calc R . .
H16B H 0.5159 0.5874 0.9192 0.039 Uiso 1 1 calc R . .
H16C H 0.4462 0.6173 0.9959 0.039 Uiso 1 1 calc R . .
C17A C -0.1237(3) 1.6523(2) 0.94423(16) 0.0286(6) Uani 1 1 d . . .
H17A H -0.1582 1.7233 0.9748 0.043 Uiso 1 1 calc R . .
H17B H -0.1212 1.6639 0.8868 0.043 Uiso 1 1 calc R . .
H17C H -0.0317 1.6580 0.9796 0.043 Uiso 1 1 calc R . .
O1 O 0.52001(17) 0.78214(16) 0.96360(11) 0.0280(4) Uani 1 1 d . . .
O2 O -0.21288(18) 1.52079(16) 0.93154(11) 0.0270(4) Uani 1 1 d . . .
S1 S 0.16589(6) 0.96599(5) 0.60160(3) 0.01558(13) Uani 1 1 d . . .
S2 S -0.02063(5) 1.15130(5) 0.61420(3) 0.01551(13) Uani 1 1 d . . .
S3 S 0.33729(6) 1.09430(5) 0.79634(4) 0.02006(15) Uani 1 1 d . . .
S4 S 0.13471(6) 1.30122(6) 0.80872(4) 0.02135(15) Uani 1 1 d . . .
C1B C 0.2028(3) 0.4975(3) 0.57574(19) 0.0315(6) Uani 1 1 d . . .
C2B C 0.2518(2) 0.6421(2) 0.58174(17) 0.0238(5) Uani 1 1 d . . .
C3B C 0.2214(2) 0.6561(2) 0.49249(17) 0.0251(5) Uani 1 1 d . . .
C4B C 0.1536(2) 0.5226(3) 0.42777(17) 0.0270(5) Uani 1 1 d . . .
C5B C 0.1405(2) 0.4212(3) 0.47843(19) 0.0319(6) Uani 1 1 d . . .
C6B C 0.2783(3) 0.4404(3) 0.63283(19) 0.0331(6) Uani 1 1 d . . .
C7B C 0.4039(3) 0.5225(3) 0.69938(17) 0.0351(7) Uani 1 1 d . . .
C8B C 0.5030(3) 0.4355(3) 0.70771(17) 0.0388(7) Uani 1 1 d . . .
C9B C 0.4320(3) 0.3004(3) 0.64418(19) 0.0362(7) Uani 1 1 d . . .
C10B C 0.2953(3) 0.3028(3) 0.59728(19) 0.0327(6) Uani 1 1 d . . .
C11B C 0.3753(3) 0.7224(2) 0.64652(16) 0.0273(5) Uani 1 1 d . . .
C12B C 0.4711(3) 0.8189(2) 0.62343(18) 0.0314(6) Uani 1 1 d . . .
C13B C 0.6139(3) 0.8169(2) 0.67178(18) 0.0360(7) Uani 1 1 d . . .
C14B C 0.6016(3) 0.7177(3) 0.72304(15) 0.0311(6) Uani 1 1 d . . .
C15B C 0.4531(3) 0.6607(3) 0.70689(15) 0.0285(6) Uani 1 1 d . . .
C16B C 0.3152(3) 0.7501(3) 0.47058(18) 0.0292(6) Uani 1 1 d . . .
C17B C 0.4423(3) 0.8322(2) 0.5377(2) 0.0336(6) Uani 1 1 d . . .
C18B C 0.5529(3) 0.8457(2) 0.4945(2) 0.0332(6) Uani 1 1 d . . .
C19B C 0.4949(3) 0.7721(3) 0.4007(2) 0.0361(7) Uani 1 1 d . . .
C20B C 0.3442(3) 0.7119(3) 0.3849(2) 0.0397(7) Uani 1 1 d . . .
C21B C 0.1828(3) 0.4899(3) 0.34754(18) 0.0337(6) Uani 1 1 d . . .
C22B C 0.2797(3) 0.5854(3) 0.3266(2) 0.0430(8) Uani 1 1 d . . .
C23B C 0.2005(3) 0.3525(3) 0.31238(17) 0.0386(7) Uani 1 1 d . . .
C24B C 0.1580(3) 0.2939(3) 0.4463(2) 0.0354(6) Uani 1 1 d . . .
C25B C 0.1871(3) 0.2582(3) 0.36142(19) 0.0356(7) Uani 1 1 d . . .
C26B C 0.2840(3) 0.1708(3) 0.3697(2) 0.0389(7) Uani 1 1 d . . .
C27B C 0.3147(3) 0.1551(2) 0.45883(19) 0.0337(6) Uani 1 1 d . . .
C28B C 0.2356(3) 0.2333(2) 0.5066(2) 0.0305(6) Uani 1 1 d . . .
C29B C 0.6386(3) 0.4927(3) 0.72225(17) 0.0395(7) Uani 1 1 d . . .
C30B C 0.6907(3) 0.6333(3) 0.73005(16) 0.0375(7) Uani 1 1 d . . .
S01 S 0.13639(15) 0.97987(10) 0.97969(9) 0.0905(5) Uani 1 1 d . . .
C01 C 0.0000 1.0000 1.0000 0.0646(17) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 '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
C1A C1A S1 122.5(2) 2_576 .
C1A C1A S2 122.5(2) 2_576 .
S1 C1A S2 114.95(11) . .
C3A C2A S3 122.79(17) . .
C3A C2A S1 117.40(16) . .
S3 C2A S1 119.12(13) . .
C2A C3A S4 123.49(17) . .
C2A C3A S2 117.32(16) . .
S4 C3A S2 118.45(13) . .
C5A C4A C9A 121.11(19) . .
C5A C4A S3 114.81(16) . .
C9A C4A S3 124.07(17) . .
C4A C5A C6A 119.4(2) . .
C4A C5A H5A 120.3 . .
C6A C5A H5A 120.3 . .
O1 C6A C7A 124.16(19) . .
O1 C6A C5A 115.5(2) . .
C7A C6A C5A 120.3(2) . .
C8A C7A C6A 119.1(2) . .
C8A C7A H7A 120.4 . .
C6A C7A H7A 120.4 . .
C7A C8A C9A 121.7(2) . .
C7A C8A H8A 119.2 . .
C9A C8A H8A 119.2 . .
C8A C9A C4A 118.3(2) . .
C8A C9A H9A 120.9 . .
C4A C9A H9A 120.9 . .
C15A C10A C11A 120.9(2) . .
C15A C10A S4 123.24(18) . .
C11A C10A S4 115.66(17) . .
C12A C11A C10A 119.3(2) . .
C12A C11A H11A 120.4 . .
C10A C11A H11A 120.4 . .
O2 C12A C13A 115.8(2) . .
O2 C12A C11A 124.1(2) . .
C13A C12A C11A 120.2(2) . .
C14A C13A C12A 119.7(2) . .
C14A C13A H13A 120.1 . .
C12A C13A H13A 120.1 . .
C13A C14A C15A 121.4(2) . .
C13A C14A H14A 119.3 . .
C15A C14A H14A 119.3 . .
C10A C15A C14A 118.5(2) . .
C10A C15A H15A 120.8 . .
C14A C15A H15A 120.8 . .
O1 C16A H16A 109.5 . .
O1 C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
O1 C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
O2 C17A H17A 109.5 . .
O2 C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
O2 C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C6A O1 C16A 117.61(18) . .
C12A O2 C17A 117.5(2) . .
C2A S1 C1A 95.22(10) . .
C1A S2 C3A 95.04(10) . .
C2A S3 C4A 104.43(10) . .
C3A S4 C10A 103.75(10) . .
C6B C1B C2B 120.1(2) . .
C6B C1B C5B 120.2(2) . .
C2B C1B C5B 107.0(2) . .
C11B C2B C3B 119.6(2) . .
C11B C2B C1B 119.9(2) . .
C3B C2B C1B 108.6(2) . .
C16B C3B C2B 120.2(2) . .
C16B C3B C4B 118.5(2) . .
C2B C3B C4B 109.7(2) . .
C21B C4B C3B 120.1(2) . .
C21B C4B C5B 120.5(2) . .
C3B C4B C5B 107.4(2) . .
C24B C5B C4B 120.3(3) . .
C24B C5B C1B 120.0(2) . .
C4B C5B C1B 107.3(2) . .
C1B C6B C7B 120.1(3) . .
C1B C6B C10B 119.1(3) . .
C7B C6B C10B 108.9(3) . .
C15B C7B C6B 121.1(3) . .
C15B C7B C8B 119.2(3) . .
C6B C7B C8B 107.7(2) . .
C29B C8B C9B 121.7(3) . .
C29B C8B C7B 119.1(3) . .
C9B C8B C7B 106.9(3) . .
C19B C9B C10B 119.7(3) 2_666 .
C19B C9B C8B 119.4(3) 2_666 .
C10B C9B C8B 108.8(3) . .
C28B C10B C9B 121.1(3) . .
C28B C10B C6B 119.7(3) . .
C9B C10B C6B 107.7(3) . .
C2B C11B C12B 119.8(2) . .
C2B C11B C15B 119.3(2) . .
C12B C11B C15B 108.9(2) . .
C17B C12B C11B 120.6(2) . .
C17B C12B C13B 120.0(2) . .
C11B C12B C13B 107.1(2) . .
C26B C13B C14B 120.3(3) 2_666 .
C26B C13B C12B 119.5(3) 2_666 .
C14B C13B C12B 108.0(2) . .
C30B C14B C13B 121.0(3) . .
C30B C14B C15B 119.6(2) . .
C13B C14B C15B 106.9(2) . .
C7B C15B C11B 119.5(2) . .
C7B C15B C14B 119.5(2) . .
C11B C15B C14B 109.0(2) . .
C3B C16B C17B 119.8(2) . .
C3B C16B C20B 120.1(2) . .
C17B C16B C20B 108.0(2) . .
C12B C17B C16B 119.9(2) . .
C12B C17B C18B 119.8(3) . .
C16B C17B C18B 108.5(2) . .
C27B C18B C19B 120.2(3) 2_666 .
C27B C18B C17B 119.2(3) 2_666 .
C19B C18B C17B 108.7(3) . .
C9B C19B C18B 121.0(3) 2_666 .
C9B C19B C20B 119.9(3) 2_666 .
C18B C19B C20B 107.0(2) . .
C22B C20B C16B 119.6(3) . .
C22B C20B C19B 120.2(3) . .
C16B C20B C19B 107.9(3) . .
C4B C21B C22B 121.0(3) . .
C4B C21B C23B 119.4(2) . .
C22B C21B C23B 107.6(3) . .
C20B C22B C21B 120.8(3) . .
C20B C22B C29B 119.2(3) . 2_666
C21B C22B C29B 108.3(3) . 2_666
C25B C23B C30B 121.0(3) . 2_666
C25B C23B C21B 119.0(3) . .
C30B C23B C21B 107.9(3) 2_666 .
C5B C24B C28B 119.7(3) . .
C5B C24B C25B 119.5(3) . .
C28B C24B C25B 108.9(3) . .
C23B C25B C24B 121.3(3) . .
C23B C25B C26B 119.7(3) . .
C24B C25B C26B 107.0(3) . .
C13B C26B C27B 120.1(3) 2_666 .
C13B C26B C25B 119.2(3) 2_666 .
C27B C26B C25B 108.8(3) . .
C18B C27B C26B 121.4(3) 2_666 .
C18B C27B C28B 119.1(2) 2_666 .
C26B C27B C28B 106.9(3) . .
C10B C28B C24B 121.2(3) . .
C10B C28B C27B 118.9(2) . .
C24B C28B C27B 108.3(2) . .
C8B C29B C30B 122.5(3) . .
C8B C29B C22B 119.6(3) . 2_666
C30B C29B C22B 106.7(3) . 2_666
C14B C30B C29B 120.1(3) . .
C14B C30B C23B 118.7(3) . 2_666
C29B C30B C23B 109.5(3) . 2_666
S01 C01 S01 180.000(1) . 2_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C1A 1.355(4) 2_576
C1A S1 1.757(2) .
C1A S2 1.759(2) .
C2A C3A 1.349(3) .
C2A S3 1.752(2) .
C2A S1 1.755(2) .
C3A S4 1.749(2) .
C3A S2 1.760(2) .
C4A C5A 1.384(3) .
C4A C9A 1.392(3) .
C4A S3 1.778(2) .
C5A C6A 1.392(3) .
C5A H5A 0.9300 .
C6A O1 1.371(3) .
C6A C7A 1.390(3) .
C7A C8A 1.381(3) .
C7A H7A 0.9300 .
C8A C9A 1.389(3) .
C8A H8A 0.9300 .
C9A H9A 0.9300 .
C10A C15A 1.386(3) .
C10A C11A 1.396(3) .
C10A S4 1.774(2) .
C11A C12A 1.388(3) .
C11A H11A 0.9300 .
C12A O2 1.371(3) .
C12A C13A 1.388(3) .
C13A C14A 1.375(3) .
C13A H13A 0.9300 .
C14A C15A 1.389(3) .
C14A H14A 0.9300 .
C15A H15A 0.9300 .
C16A O1 1.423(3) .
C16A H16A 0.9600 .
C16A H16B 0.9600 .
C16A H16C 0.9600 .
C17A O2 1.429(3) .
C17A H17A 0.9600 .
C17A H17B 0.9600 .
C17A H17C 0.9600 .
C1B C6B 1.365(4) .
C1B C2B 1.458(3) .
C1B C5B 1.490(4) .
C2B C11B 1.394(4) .
C2B C3B 1.434(3) .
C3B C16B 1.401(3) .
C3B C4B 1.447(3) .
C4B C21B 1.372(4) .
C4B C5B 1.472(4) .
C5B C24B 1.361(4) .
C6B C7B 1.423(4) .
C6B C10B 1.466(4) .
C7B C15B 1.389(4) .
C7B C8B 1.483(4) .
C8B C29B 1.348(4) .
C8B C9B 1.456(4) .
C9B C19B 1.367(4) 2_666
C9B C10B 1.432(4) .
C10B C28B 1.387(4) .
C11B C12B 1.442(4) .
C11B C15B 1.444(4) .
C12B C17B 1.377(4) .
C12B C13B 1.492(4) .
C13B C26B 1.373(4) 2_666
C13B C14B 1.459(4) .
C14B C30B 1.383(4) .
C14B C15B 1.464(4) .
C16B C17B 1.437(4) .
C16B C20B 1.457(4) .
C17B C18B 1.469(4) .
C18B C27B 1.387(4) 2_666
C18B C19B 1.436(4) .
C19B C9B 1.367(4) 2_666
C19B C20B 1.492(4) .
C20B C22B 1.354(4) .
C21B C22B 1.422(4) .
C21B C23B 1.466(4) .
C22B C29B 1.501(4) 2_666
C23B C25B 1.393(4) .
C23B C30B 1.444(4) 2_666
C24B C28B 1.434(4) .
C24B C25B 1.443(4) .
C25B C26B 1.469(4) .
C26B C13B 1.373(4) 2_666
C26B C27B 1.440(4) .
C27B C18B 1.387(4) 2_666
C27B C28B 1.471(4) .
C29B C30B 1.416(4) .
C29B C22B 1.501(4) 2_666
C30B C23B 1.444(4) 2_666
S01 C01 1.5545(13) .
C01 S01 1.5545(13) 2_577
