#------------------------------------------------------------------------------
#$Date: 2017-10-19 04:56:53 +0300 (Thu, 19 Oct 2017) $
#$Revision: 202140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/77/1547731.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_1547731
loop_
_publ_author_name
'Shoji, Yoshiaki'
'Kajitani, Takashi'
'Ishiwari, Fumitaka'
'Ding, Qiang'
'Sato, Hiroyasu'
'Anetai, Hayato'
'Akutagawa, Tomoyuki'
'Sakurai, Hidehiro'
'Fukushima, Takanori'
_publ_section_title
;
 Hexathioalkyl sumanenes: An electron-donating buckybowl as a building
 block for supramolecular materials
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03860G
_journal_year                    2017
_chemical_formula_sum            'C117 H24 S6'
_chemical_formula_weight         1621.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-09-04 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.3340(10)
_cell_angle_beta                 113.3320(10)
_cell_angle_gamma                112.8910(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7708(11)
_cell_length_b                   16.9234(14)
_cell_length_c                   17.1467(14)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    90
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.28
_cell_volume                     3162.1(4)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHELL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23130
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.383
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         11101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+4.4247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10001
_reflns_number_total             11101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc03860g2.cif
_cod_data_source_block           SumS_C60_0m_a
_cod_database_code               1547731
_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_min   0.919
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2014/6
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
C1 C 0.78360(17) 0.31574(13) 0.25339(13) 0.0131(4) Uani 1 1 d . . . . .
C2 C 0.77803(17) 0.31018(13) 0.33158(13) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.69822(17) 0.22479(13) 0.33063(13) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.62486(18) 0.14870(13) 0.25130(13) 0.0138(4) Uani 1 1 d . . . . .
C5 C 0.62653(18) 0.15542(13) 0.16950(13) 0.0134(4) Uani 1 1 d . . . . .
C6 C 0.70735(17) 0.23707(13) 0.17120(13) 0.0128(4) Uani 1 1 d . . . . .
C7 C 0.67967(17) 0.26396(13) 0.09587(13) 0.0133(4) Uani 1 1 d . . . . .
C8 C 0.57468(18) 0.19976(14) 0.01527(13) 0.0142(4) Uani 1 1 d . . . . .
C9 C 0.49025(17) 0.11366(13) 0.01308(13) 0.0131(4) Uani 1 1 d . . . . .
C10 C 0.51370(18) 0.09356(13) 0.09323(13) 0.0141(4) Uani 1 1 d . . . . .
C11 C 0.43677(18) 0.03039(13) 0.12801(14) 0.0161(4) Uani 1 1 d . . . . .
H11A H 0.3549 0.0243 0.1025 0.019 Uiso 1 1 calc R U . . .
H11B H 0.4287 -0.0313 0.1122 0.019 Uiso 1 1 calc R U . . .
C12 C 0.51149(18) 0.08150(13) 0.23149(14) 0.0154(4) Uani 1 1 d . . . . .
C13 C 0.48018(18) 0.08688(14) 0.29967(14) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.55816(18) 0.16574(14) 0.38350(14) 0.0162(4) Uani 1 1 d . . . . .
C15 C 0.66422(18) 0.23824(14) 0.39602(13) 0.0148(4) Uani 1 1 d . . . . .
C16 C 0.73852(18) 0.34241(13) 0.45142(13) 0.0155(4) Uani 1 1 d . . . . .
H16A H 0.8013 0.3558 0.5135 0.019 Uiso 1 1 calc R U . . .
H16B H 0.6852 0.3667 0.4555 0.019 Uiso 1 1 calc R U . . .
C17 C 0.79718(17) 0.38356(14) 0.39574(13) 0.0139(4) Uani 1 1 d . . . . .
C18 C 0.83440(17) 0.46788(13) 0.38238(13) 0.0143(4) Uani 1 1 d . . . . .
C19 C 0.83628(17) 0.47307(13) 0.29931(13) 0.0140(4) Uani 1 1 d . . . . .
C20 C 0.80551(17) 0.39578(13) 0.23297(13) 0.0131(4) Uani 1 1 d . . . . .
C21 C 0.75521(17) 0.36939(13) 0.12939(13) 0.0132(4) Uani 1 1 d . . . . .
H21A H 0.7038 0.3966 0.1029 0.016 Uiso 1 1 calc R U . . .
H21B H 0.8216 0.3887 0.1146 0.016 Uiso 1 1 calc R U . . .
C22 C 0.6568(10) 0.2361(6) -0.1050(6) 0.0222(17) Uani 0.59(2) 1 d . . P A 1
H22A H 0.7358 0.2826 -0.0529 0.033 Uiso 0.59(2) 1 calc R U P A 1
H22B H 0.6470 0.2519 -0.1594 0.033 Uiso 0.59(2) 1 calc R U P A 1
H22C H 0.6525 0.1761 -0.1144 0.033 Uiso 0.59(2) 1 calc R U P A 1
C22T C 0.5961(17) 0.2027(11) -0.1401(10) 0.028(3) Uani 0.41(2) 1 d . . P A 2
H22D H 0.6809 0.2222 -0.0976 0.042 Uiso 0.41(2) 1 calc R U P A 2
H22E H 0.5928 0.2329 -0.1850 0.042 Uiso 0.41(2) 1 calc R U P A 2
H22F H 0.5513 0.1361 -0.1712 0.042 Uiso 0.41(2) 1 calc R U P A 2
C24 C 0.3661(2) -0.07310(17) 0.32614(19) 0.0331(6) Uani 1 1 d . . . . .
H24A H 0.4079 -0.0946 0.3012 0.050 Uiso 1 1 calc R U . . .
H24B H 0.2902 -0.1255 0.3127 0.050 Uiso 1 1 calc R U . . .
H24C H 0.4183 -0.0421 0.3921 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6378(2) 0.24363(16) 0.56762(15) 0.0271(5) Uani 1 1 d . . . . .
H25A H 0.7013 0.2281 0.5735 0.041 Uiso 1 1 calc R U . . .
H25B H 0.6203 0.2359 0.6170 0.041 Uiso 1 1 calc R U . . .
H25C H 0.6656 0.3075 0.5709 0.041 Uiso 1 1 calc R U . . .
C26 C 0.90254(19) 0.55140(15) 0.56227(14) 0.0199(4) Uani 1 1 d . . . . .
H26A H 0.8269 0.5157 0.5623 0.030 Uiso 1 1 calc R U . . .
H26B H 0.9522 0.6105 0.6124 0.030 Uiso 1 1 calc R U . . .
H26C H 0.9474 0.5175 0.5698 0.030 Uiso 1 1 calc R U . . .
C27 C 1.0103(2) 0.62051(18) 0.29494(19) 0.0358(6) Uani 1 1 d . . . . .
H27A H 1.0657 0.6368 0.3594 0.054 Uiso 1 1 calc R U . . .
H27B H 1.0326 0.6753 0.2783 0.054 Uiso 1 1 calc R U . . .
H27C H 1.0162 0.5743 0.2583 0.054 Uiso 1 1 calc R U . . .
C28 C 1.06883(19) 0.78374(17) 0.98233(16) 0.0278(5) Uani 1 1 d . . . . .
C29 C 1.0449(2) 0.73612(17) 0.89774(16) 0.0279(5) Uani 1 1 d . . . . .
C30 C 1.0008(2) 0.63835(18) 0.86981(17) 0.0289(5) Uani 1 1 d . . . . .
C31 C 0.9823(2) 0.59150(18) 0.92761(17) 0.0305(6) Uani 1 1 d . . . . .
C32 C 1.0076(2) 0.64129(18) 1.01576(16) 0.0293(5) Uani 1 1 d . . . . .
C33 C 1.04962(19) 0.73522(18) 1.04271(15) 0.0279(5) Uani 1 1 d . . . . .
C34 C 1.03336(19) 0.85326(15) 0.99141(15) 0.0262(5) Uani 1 1 d . . . . .
C35 C 0.9749(2) 0.87201(15) 0.91541(16) 0.0261(5) Uani 1 1 d . . . . .
C36 C 0.9495(2) 0.82194(15) 0.82718(16) 0.0255(5) Uani 1 1 d . . . . .
C37 C 0.9843(2) 0.75587(16) 0.81872(16) 0.0258(5) Uani 1 1 d . . . . .
C38 C 0.9029(2) 0.67033(17) 0.74190(15) 0.0256(5) Uani 1 1 d . . . . .
C39 C 0.9128(2) 0.59724(17) 0.77328(16) 0.0272(5) Uani 1 1 d . . . . .
C40 C 0.8107(2) 0.51184(16) 0.73845(16) 0.0265(5) Uani 1 1 d . . . . .
C41 C 0.7913(2) 0.46316(16) 0.79849(17) 0.0296(5) Uani 1 1 d . . . . .
C42 C 0.8757(2) 0.50243(17) 0.89133(17) 0.0306(6) Uani 1 1 d . . . . .
C43 C 0.8344(2) 0.49645(16) 0.95711(17) 0.0303(6) Uani 1 1 d . . . . .
C44 C 0.9163(2) 0.58271(17) 1.03426(15) 0.0284(5) Uani 1 1 d . . . . .
C45 C 0.8702(2) 0.62022(17) 1.07810(15) 0.0263(5) Uani 1 1 d . . . . .
C46 C 0.9143(2) 0.71820(16) 1.10642(14) 0.0252(5) Uani 1 1 d . . . . .
C47 C 1.0026(2) 0.77476(16) 1.08914(14) 0.0253(5) Uani 1 1 d . . . . .
C48 C 0.9928(2) 0.84796(15) 1.05796(15) 0.0249(5) Uani 1 1 d . . . . .
C49 C 0.8951(2) 0.86152(15) 1.04492(15) 0.0252(5) Uani 1 1 d . . . . .
C50 C 0.8346(2) 0.88145(14) 0.96578(16) 0.0263(5) Uani 1 1 d . . . . .
C51 C 0.8738(2) 0.88661(14) 0.90232(16) 0.0259(5) Uani 1 1 d . . . . .
C52 C 0.7858(2) 0.84584(15) 0.80606(16) 0.0265(5) Uani 1 1 d . . . . .
C53 C 0.8327(2) 0.80586(15) 0.75953(16) 0.0253(5) Uani 1 1 d . . . . .
C54 C 0.7549(2) 0.72407(16) 0.68593(15) 0.0248(5) Uani 1 1 d . . . . .
C55 C 0.7909(2) 0.65492(16) 0.67696(14) 0.0237(5) Uani 1 1 d . . . . .
C56 C 0.6837(2) 0.56535(16) 0.64031(14) 0.0236(5) Uani 1 1 d . . . . .
C57 C 0.6935(2) 0.49553(16) 0.67040(15) 0.0255(5) Uani 1 1 d . . . . .
C58 C 0.6016(2) 0.43681(15) 0.68891(15) 0.0259(5) Uani 1 1 d . . . . .
C59 C 0.6625(2) 0.41708(15) 0.76807(16) 0.0286(5) Uani 1 1 d . . . . .
C60 C 0.6230(2) 0.41205(15) 0.83168(16) 0.0289(5) Uani 1 1 d . . . . .
C61 C 0.7111(2) 0.45276(15) 0.92762(16) 0.0287(5) Uani 1 1 d . . . . .
C62 C 0.6632(2) 0.49227(16) 0.97418(16) 0.0274(5) Uani 1 1 d . . . . .
C63 C 0.7415(2) 0.57459(16) 1.04776(15) 0.0259(5) Uani 1 1 d . . . . .
C64 C 0.7059(2) 0.64371(16) 1.05719(15) 0.0249(5) Uani 1 1 d . . . . .
C65 C 0.8128(2) 0.73280(16) 1.09318(14) 0.0241(5) Uani 1 1 d . . . . .
C66 C 0.8030(2) 0.80254(15) 1.06316(15) 0.0244(5) Uani 1 1 d . . . . .
C67 C 0.6865(2) 0.78648(16) 0.99556(16) 0.0265(5) Uani 1 1 d . . . . .
C68 C 0.7054(2) 0.83475(15) 0.93513(17) 0.0271(5) Uani 1 1 d . . . . .
C69 C 0.6213(2) 0.79568(16) 0.84276(17) 0.0284(5) Uani 1 1 d . . . . .
C70 C 0.6622(2) 0.80143(16) 0.77699(16) 0.0276(5) Uani 1 1 d . . . . .
C71 C 0.5810(2) 0.71573(17) 0.69998(16) 0.0274(5) Uani 1 1 d . . . . .
C72 C 0.6261(2) 0.67804(16) 0.65530(14) 0.0243(5) Uani 1 1 d . . . . .
C73 C 0.5817(2) 0.57978(16) 0.62692(14) 0.0246(5) Uani 1 1 d . . . . .
C74 C 0.4941(2) 0.52385(16) 0.64459(14) 0.0244(5) Uani 1 1 d . . . . .
C75 C 0.5042(2) 0.45067(15) 0.67629(15) 0.0260(5) Uani 1 1 d . . . . .
C76 C 0.4634(2) 0.44529(15) 0.74269(16) 0.0270(5) Uani 1 1 d . . . . .
C77 C 0.5214(2) 0.42648(15) 0.81850(16) 0.0280(5) Uani 1 1 d . . . . .
C78 C 0.5464(2) 0.47612(16) 0.90664(16) 0.0276(5) Uani 1 1 d . . . . .
C79 C 0.5124(2) 0.54260(16) 0.91533(16) 0.0264(5) Uani 1 1 d . . . . .
C80 C 0.5940(2) 0.62857(16) 0.99222(15) 0.0252(5) Uani 1 1 d . . . . .
C81 C 0.5840(2) 0.70123(17) 0.96075(16) 0.0270(5) Uani 1 1 d . . . . .
C82 C 0.4962(2) 0.66078(17) 0.86446(17) 0.0281(5) Uani 1 1 d . . . . .
C83 C 0.5142(2) 0.70693(18) 0.80640(17) 0.0291(5) Uani 1 1 d . . . . .
C84 C 0.4895(2) 0.65717(17) 0.71846(16) 0.0275(5) Uani 1 1 d . . . . .
C85 C 0.44746(19) 0.56340(17) 0.69146(15) 0.0267(5) Uani 1 1 d . . . . .
C86 C 0.42804(19) 0.51493(17) 0.75171(16) 0.0278(5) Uani 1 1 d . . . . .
C87 C 0.45230(19) 0.56262(17) 0.83635(17) 0.0282(5) Uani 1 1 d . . . . .
C88 C 0.7669(2) 0.77448(16) 0.35155(17) 0.0358(6) Uani 1 1 d . . . . .
C89 C 0.8264(2) 0.75915(15) 0.42859(17) 0.0326(6) Uani 1 1 d . . . . .
C90 C 0.9527(3) 0.77433(16) 0.45993(17) 0.0375(6) Uani 1 1 d . . . . .
C91 C 1.0085(3) 0.80248(18) 0.41133(18) 0.0393(7) Uani 1 1 d . . . . .
C92 C 0.9427(3) 0.81684(17) 0.32796(15) 0.0332(6) Uani 1 1 d . . . . .
C93 C 0.8265(3) 0.80461(16) 0.29952(16) 0.0354(6) Uani 1 1 d . . . . .
C94 C 0.7957(2) 0.86987(18) 0.26663(14) 0.0309(6) Uani 1 1 d . . . . .
C95 C 0.7149(2) 0.87921(19) 0.29833(17) 0.0369(6) Uani 1 1 d . . . . .
C96 C 0.7229(2) 0.9620(2) 0.32307(17) 0.0358(6) Uani 1 1 d . . . . .
C97 C 0.7143(2) 0.99154(18) 0.40352(16) 0.0293(5) Uani 1 1 d . . . . .
C98 C 0.7012(2) 0.93772(18) 0.45662(18) 0.0301(5) Uani 1 1 d . . . . .
C99 C 0.6923(2) 0.84904(17) 0.43043(19) 0.0329(6) Uani 1 1 d . . . . .
C100 C 0.6978(2) 0.82026(17) 0.35150(17) 0.0355(6) Uani 1 1 d . . . . .
C101 C 0.7562(2) 0.83264(16) 0.51071(17) 0.0312(6) Uani 1 1 d . . . . .
C102 C 0.8030(2) 0.91288(19) 0.58762(19) 0.0365(6) Uani 1 1 d . . . . .
C103 C 0.9131(3) 0.94383(19) 0.66143(17) 0.0346(6) Uani 1 1 d . . . . .
C104 C 0.9831(2) 0.89667(17) 0.66246(15) 0.0270(5) Uani 1 1 d . . . . .
C105 C 0.9397(2) 0.82077(16) 0.58794(16) 0.0287(5) Uani 1 1 d . . . . .
C106 C 0.8222(2) 0.78814(15) 0.50981(16) 0.0283(5) Uani 1 1 d . . . . .
C107 C 1.1081(2) 0.96581(17) 0.70907(15) 0.0276(5) Uani 1 1 d . . . . .
C108 C 1.1857(2) 0.95748(16) 0.68114(15) 0.0248(5) Uani 1 1 d . . . . .
C109 C 1.1429(2) 0.88065(16) 0.60471(15) 0.0250(5) Uani 1 1 d . . . . .
C110 C 1.0214(2) 0.81307(15) 0.55813(15) 0.0274(5) Uani 1 1 d . . . . .
C111 C 1.2037(2) 0.91163(18) 0.55352(17) 0.0289(5) Uani 1 1 d . . . . .
C112 C 1.1357(2) 0.87104(18) 0.45840(17) 0.0311(6) Uani 1 1 d . . . . .
C113 C 1.1496(2) 0.9273(2) 0.40366(17) 0.0337(6) Uani 1 1 d . . . . .
C114 C 1.2294(2) 1.01996(19) 0.44569(18) 0.0331(6) Uani 1 1 d . . . . .
C115 C 1.0311(2) 0.89429(18) 0.32384(15) 0.0309(6) Uani 1 1 d . . . . .
C116 C 1.0017(2) 0.95666(16) 0.29238(15) 0.0270(5) Uani 1 1 d . . . . .
C117 C 0.8820(2) 0.94425(16) 0.26321(14) 0.0275(5) Uani 1 1 d . . . . .
S1 S 0.53249(5) 0.23200(4) -0.08227(3) 0.02003(12) Uani 1 1 d . . . . .
S2 S 0.35734(4) 0.04851(3) -0.09387(3) 0.01613(11) Uani 1 1 d . . . . .
S3 S 0.33265(5) 0.00634(4) 0.27545(4) 0.02063(12) Uani 1 1 d . . . . .
S4 S 0.50157(5) 0.16877(4) 0.45964(4) 0.02113(12) Uani 1 1 d . . . . .
S5 S 0.86792(5) 0.57053(3) 0.45630(3) 0.01923(12) Uani 1 1 d . . . . .
S6 S 0.85713(5) 0.57496(3) 0.27437(3) 0.01689(11) Uani 1 1 d . . . . .
C23 C 0.26616(18) -0.05151(14) -0.07892(14) 0.0188(4) Uani 1 1 d . . . . .
H23A H 0.3172 -0.0757 -0.0456 0.028 Uiso 1 1 calc R U . . .
H23B H 0.2014 -0.0984 -0.1385 0.028 Uiso 1 1 calc R U . . .
H23C H 0.2303 -0.0350 -0.0445 0.028 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C2 C1 C20 121.31(18) . .
C2 C1 C6 120.42(18) . .
C20 C1 C6 110.00(17) . .
C1 C2 C17 122.96(18) . .
C1 C2 C3 119.60(18) . .
C17 C2 C3 110.88(18) . .
C4 C3 C15 122.47(19) . .
C4 C3 C2 119.95(18) . .
C15 C3 C2 111.20(18) . .
C3 C4 C12 121.62(19) . .
C3 C4 C5 120.47(18) . .
C12 C4 C5 110.57(18) . .
C6 C5 C10 123.46(18) . .
C6 C5 C4 119.59(18) . .
C10 C5 C4 110.96(17) . .
C5 C6 C7 121.47(18) . .
C5 C6 C1 119.83(18) . .
C7 C6 C1 110.44(17) . .
C6 C7 C8 116.87(18) . .
C6 C7 C21 108.14(16) . .
C8 C7 C21 132.32(18) . .
C7 C8 C9 121.26(18) . .
C7 C8 S1 118.66(15) . .
C9 C8 S1 119.36(14) . .
C10 C9 C8 120.09(17) . .
C10 C9 S2 126.60(15) . .
C8 C9 S2 113.04(14) . .
C5 C10 C9 115.97(18) . .
C5 C10 C11 106.41(17) . .
C9 C10 C11 136.10(18) . .
C12 C11 C10 102.75(16) . .
C12 C11 H11A 111.2 . .
C10 C11 H11A 111.2 . .
C12 C11 H11B 111.2 . .
C10 C11 H11B 111.2 . .
H11A C11 H11B 109.1 . .
C4 C12 C13 117.51(18) . .
C4 C12 C11 107.44(17) . .
C13 C12 C11 133.16(18) . .
C12 C13 C14 120.39(18) . .
C12 C13 S3 119.19(16) . .
C14 C13 S3 119.59(15) . .
C15 C14 C13 120.20(18) . .
C15 C14 S4 123.66(16) . .
C13 C14 S4 115.76(15) . .
C3 C15 C14 116.86(18) . .
C3 C15 C16 106.70(17) . .
C14 C15 C16 134.09(18) . .
C15 C16 C17 103.14(15) . .
C15 C16 H16A 111.1 . .
C17 C16 H16A 111.1 . .
C15 C16 H16B 111.1 . .
C17 C16 H16B 111.1 . .
H16A C16 H16B 109.1 . .
C2 C17 C18 116.59(18) . .
C2 C17 C16 106.79(17) . .
C18 C17 C16 134.43(18) . .
C17 C18 C19 120.15(18) . .
C17 C18 S5 124.51(15) . .
C19 C18 S5 115.09(15) . .
C20 C19 C18 120.98(18) . .
C20 C19 S6 118.96(15) . .
C18 C19 S6 119.47(15) . .
C19 C20 C1 117.24(18) . .
C19 C20 C21 132.39(17) . .
C1 C20 C21 108.01(16) . .
C7 C21 C20 101.87(15) . .
C7 C21 H21A 111.4 . .
C20 C21 H21A 111.4 . .
C7 C21 H21B 111.4 . .
C20 C21 H21B 111.4 . .
H21A C21 H21B 109.3 . .
S1 C22 H22A 109.5 . .
S1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
S1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
S1 C22T H22D 109.5 . .
S1 C22T H22E 109.5 . .
H22D C22T H22E 109.5 . .
S1 C22T H22F 109.5 . .
H22D C22T H22F 109.5 . .
H22E C22T H22F 109.5 . .
S3 C24 H24A 109.5 . .
S3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
S3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
S4 C25 H25A 109.5 . .
S4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
S4 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
S5 C26 H26A 109.5 . .
S5 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
S5 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
S6 C27 H27A 109.5 . .
S6 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
S6 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C34 120.0(2) . .
C29 C28 C33 119.9(2) . .
C34 C28 C33 108.0(2) . .
C28 C29 C30 120.1(2) . .
C28 C29 C37 120.0(2) . .
C30 C29 C37 107.8(2) . .
C31 C30 C29 120.1(2) . .
C31 C30 C39 119.7(2) . .
C29 C30 C39 108.3(2) . .
C30 C31 C42 120.0(2) . .
C30 C31 C32 119.6(2) . .
C42 C31 C32 108.5(2) . .
C33 C32 C31 120.4(2) . .
C33 C32 C44 119.9(2) . .
C31 C32 C44 107.7(2) . .
C32 C33 C47 120.3(2) . .
C32 C33 C28 119.8(2) . .
C47 C33 C28 108.1(2) . .
C35 C34 C28 119.9(2) . .
C35 C34 C48 120.2(2) . .
C28 C34 C48 107.8(2) . .
C34 C35 C51 120.1(2) . .
C34 C35 C36 120.0(2) . .
C51 C35 C36 108.0(2) . .
C37 C36 C53 120.3(2) . .
C37 C36 C35 120.1(2) . .
C53 C36 C35 108.1(2) . .
C36 C37 C29 120.0(2) . .
C36 C37 C38 119.7(2) . .
C29 C37 C38 108.2(2) . .
C55 C38 C37 120.1(2) . .
C55 C38 C39 119.9(2) . .
C37 C38 C39 108.1(2) . .
C40 C39 C38 120.2(2) . .
C40 C39 C30 120.4(2) . .
C38 C39 C30 107.6(2) . .
C39 C40 C41 120.0(2) . .
C39 C40 C57 119.9(2) . .
C41 C40 C57 108.0(2) . .
C42 C41 C59 120.0(2) . .
C42 C41 C40 119.8(2) . .
C59 C41 C40 108.1(2) . .
C41 C42 C31 120.2(2) . .
C41 C42 C43 120.0(2) . .
C31 C42 C43 108.0(2) . .
C61 C43 C42 119.8(2) . .
C61 C43 C44 120.0(2) . .
C42 C43 C44 107.7(2) . .
C45 C44 C32 120.0(2) . .
C45 C44 C43 119.7(2) . .
C32 C44 C43 108.1(2) . .
C44 C45 C63 120.5(2) . .
C44 C45 C46 120.1(2) . .
C63 C45 C46 107.7(2) . .
C47 C46 C65 119.8(2) . .
C47 C46 C45 120.0(2) . .
C65 C46 C45 108.1(2) . .
C46 C47 C33 119.7(2) . .
C46 C47 C48 120.1(2) . .
C33 C47 C48 108.1(2) . .
C49 C48 C47 120.0(2) . .
C49 C48 C34 119.5(2) . .
C47 C48 C34 108.0(2) . .
C48 C49 C50 120.1(2) . .
C48 C49 C66 119.9(2) . .
C50 C49 C66 108.0(2) . .
C51 C50 C49 120.2(2) . .
C51 C50 C68 119.7(2) . .
C49 C50 C68 107.9(2) . .
C50 C51 C35 119.8(2) . .
C50 C51 C52 120.0(2) . .
C35 C51 C52 108.0(2) . .
C70 C52 C53 119.6(2) . .
C70 C52 C51 120.1(2) . .
C53 C52 C51 108.1(2) . .
C54 C53 C36 120.0(2) . .
C54 C53 C52 120.4(2) . .
C36 C53 C52 107.8(2) . .
C53 C54 C72 120.0(2) . .
C53 C54 C55 119.8(2) . .
C72 C54 C55 108.2(2) . .
C38 C55 C54 120.1(2) . .
C38 C55 C56 119.9(2) . .
C54 C55 C56 108.0(2) . .
C57 C56 C73 120.2(2) . .
C57 C56 C55 120.0(2) . .
C73 C56 C55 107.8(2) . .
C56 C57 C40 120.0(2) . .
C56 C57 C58 119.9(2) . .
C40 C57 C58 107.9(2) . .
C75 C58 C59 120.2(2) . .
C75 C58 C57 120.0(2) . .
C59 C58 C57 107.8(2) . .
C60 C59 C41 119.9(2) . .
C60 C59 C58 119.8(2) . .
C41 C59 C58 108.2(2) . .
C59 C60 C61 119.7(2) . .
C59 C60 C77 120.1(2) . .
C61 C60 C77 108.2(2) . .
C43 C61 C60 120.6(2) . .
C43 C61 C62 120.1(2) . .
C60 C61 C62 107.7(2) . .
C63 C62 C78 120.0(2) . .
C63 C62 C61 119.8(2) . .
C78 C62 C61 108.0(2) . .
C62 C63 C64 120.1(2) . .
C62 C63 C45 119.9(2) . .
C64 C63 C45 108.4(2) . .
C80 C64 C63 120.0(2) . .
C80 C64 C65 119.7(2) . .
C63 C64 C65 107.9(2) . .
C66 C65 C46 120.2(2) . .
C66 C65 C64 120.1(2) . .
C46 C65 C64 107.9(2) . .
C65 C66 C67 120.0(2) . .
C65 C66 C49 120.0(2) . .
C67 C66 C49 107.9(2) . .
C81 C67 C66 120.1(2) . .
C81 C67 C68 119.7(2) . .
C66 C67 C68 108.2(2) . .
C69 C68 C67 120.1(2) . .
C69 C68 C50 120.1(2) . .
C67 C68 C50 108.0(2) . .
C68 C69 C70 120.1(2) . .
C68 C69 C83 120.3(2) . .
C70 C69 C83 108.0(2) . .
C52 C70 C69 120.0(2) . .
C52 C70 C71 119.9(2) . .
C69 C70 C71 108.1(2) . .
C72 C71 C84 120.1(2) . .
C72 C71 C70 120.3(2) . .
C84 C71 C70 107.8(2) . .
C71 C72 C54 119.8(2) . .
C71 C72 C73 120.0(2) . .
C54 C72 C73 108.0(2) . .
C74 C73 C56 120.0(2) . .
C74 C73 C72 119.9(2) . .
C56 C73 C72 107.9(2) . .
C73 C74 C85 120.0(2) . .
C73 C74 C75 120.0(2) . .
C85 C74 C75 107.8(2) . .
C58 C75 C74 120.0(2) . .
C58 C75 C76 119.8(2) . .
C74 C75 C76 108.1(2) . .
C77 C76 C86 119.9(2) . .
C77 C76 C75 120.3(2) . .
C86 C76 C75 107.8(2) . .
C76 C77 C60 119.9(2) . .
C76 C77 C78 120.1(2) . .
C60 C77 C78 108.0(2) . .
C79 C78 C62 119.9(2) . .
C79 C78 C77 120.0(2) . .
C62 C78 C77 108.1(2) . .
C78 C79 C87 119.9(2) . .
C78 C79 C80 120.1(2) . .
C87 C79 C80 107.9(2) . .
C64 C80 C81 120.2(2) . .
C64 C80 C79 119.8(2) . .
C81 C80 C79 108.1(2) . .
C67 C81 C80 120.0(2) . .
C67 C81 C82 120.2(2) . .
C80 C81 C82 108.1(2) . .
C83 C82 C81 120.3(2) . .
C83 C82 C87 119.7(2) . .
C81 C82 C87 108.0(2) . .
C82 C83 C69 119.5(2) . .
C82 C83 C84 120.0(2) . .
C69 C83 C84 108.2(2) . .
C85 C84 C83 120.5(2) . .
C85 C84 C71 119.8(2) . .
C83 C84 C71 107.9(2) . .
C84 C85 C74 120.3(2) . .
C84 C85 C86 119.7(2) . .
C74 C85 C86 108.3(2) . .
C87 C86 C76 119.9(2) . .
C87 C86 C85 119.9(2) . .
C76 C86 C85 108.1(2) . .
C86 C87 C79 120.1(2) . .
C86 C87 C82 120.3(2) . .
C79 C87 C82 108.0(2) . .
C89 C88 C100 119.4(2) . .
C89 C88 C93 119.7(3) . .
C100 C88 C93 108.9(2) . .
C88 C89 C106 121.7(3) . .
C88 C89 C90 120.5(2) . .
C106 C89 C90 105.8(2) . .
C91 C90 C110 119.6(3) . .
C91 C90 C89 119.9(2) . .
C110 C90 C89 108.9(2) . .
C90 C91 C112 119.6(2) . .
C90 C91 C92 119.0(3) . .
C112 C91 C92 109.8(2) . .
C93 C92 C115 119.7(2) . .
C93 C92 C91 121.4(2) . .
C115 C92 C91 106.5(2) . .
C92 C93 C94 119.9(2) . .
C92 C93 C88 119.5(2) . .
C94 C93 C88 108.6(2) . .
C117 C94 C93 119.6(2) . .
C117 C94 C95 121.6(2) . .
C93 C94 C95 106.9(2) . .
C96 C95 C100 120.1(3) . .
C96 C95 C94 119.4(2) . .
C100 C95 C94 108.9(2) . .
C95 C96 C97 119.2(2) . .
C95 C96 C108 119.6(2) . 2_776
C97 C96 C108 109.0(2) . 2_776
C98 C97 C111 119.6(2) . 2_776
C98 C97 C96 121.8(2) . .
C111 C97 C96 106.4(2) 2_776 .
C97 C98 C114 119.6(2) . 2_776
C97 C98 C99 119.3(2) . .
C114 C98 C99 109.3(2) 2_776 .
C100 C99 C98 118.5(2) . .
C100 C99 C101 119.7(2) . .
C98 C99 C101 109.5(2) . .
C99 C100 C88 119.8(2) . .
C99 C100 C95 121.1(2) . .
C88 C100 C95 106.8(2) . .
C106 C101 C99 120.0(2) . .
C106 C101 C102 122.0(2) . .
C99 C101 C102 106.0(2) . .
C103 C102 C101 119.0(3) . .
C103 C102 C114 119.2(3) . 2_776
C101 C102 C114 109.7(2) . 2_776
C102 C103 C104 119.8(2) . .
C102 C103 C116 119.9(2) . 2_776
C104 C103 C116 108.5(2) . 2_776
C105 C104 C107 119.7(2) . .
C105 C104 C103 121.4(2) . .
C107 C104 C103 106.8(2) . .
C104 C105 C106 118.4(2) . .
C104 C105 C110 119.9(2) . .
C106 C105 C110 109.6(2) . .
C101 C106 C89 119.4(2) . .
C101 C106 C105 119.4(2) . .
C89 C106 C105 109.0(2) . .
C108 C107 C104 120.1(2) . .
C108 C107 C117 119.2(2) . 2_776
C104 C107 C117 109.3(2) . 2_776
C107 C108 C109 121.0(2) . .
C107 C108 C96 121.0(2) . 2_776
C109 C108 C96 106.0(2) . 2_776
C110 C109 C108 119.7(2) . .
C110 C109 C111 119.2(2) . .
C108 C109 C111 109.1(2) . .
C109 C110 C105 119.5(2) . .
C109 C110 C90 121.8(2) . .
C105 C110 C90 106.6(2) . .
C112 C111 C97 120.5(2) . 2_776
C112 C111 C109 117.8(2) . .
C97 C111 C109 109.5(2) 2_776 .
C111 C112 C113 119.6(2) . .
C111 C112 C91 122.0(2) . .
C113 C112 C91 106.2(2) . .
C114 C113 C112 119.3(2) . .
C114 C113 C115 119.4(2) . .
C112 C113 C115 109.2(2) . .
C113 C114 C98 121.4(2) . 2_776
C113 C114 C102 121.1(2) . 2_776
C98 C114 C102 105.5(2) 2_776 2_776
C116 C115 C92 120.3(2) . .
C116 C115 C113 119.4(2) . .
C92 C115 C113 108.2(2) . .
C115 C116 C117 120.0(2) . .
C115 C116 C103 121.0(2) . 2_776
C117 C116 C103 106.8(2) . 2_776
C94 C117 C116 120.4(2) . .
C94 C117 C107 119.2(2) . 2_776
C116 C117 C107 108.5(2) . 2_776
C22T S1 C8 107.2(3) . .
C8 S1 C22 97.5(2) . .
C9 S2 C23 104.89(10) . .
C13 S3 C24 100.42(11) . .
C14 S4 C25 102.90(10) . .
C18 S5 C26 103.24(10) . .
C19 S6 C27 100.08(10) . .
S2 C23 H23A 109.5 . .
S2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
S2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.387(3) .
C1 C20 1.397(3) .
C1 C6 1.434(3) .
C2 C17 1.393(3) .
C2 C3 1.428(3) .
C3 C4 1.386(3) .
C3 C15 1.397(3) .
C4 C12 1.390(3) .
C4 C5 1.432(3) .
C5 C6 1.384(3) .
C5 C10 1.396(3) .
C6 C7 1.391(3) .
C7 C8 1.393(3) .
C7 C21 1.543(3) .
C8 C9 1.452(3) .
C8 S1 1.782(2) .
C9 C10 1.407(3) .
C9 S2 1.7646(19) .
C10 C11 1.557(3) .
C11 C12 1.540(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.400(3) .
C13 C14 1.452(3) .
C13 S3 1.781(2) .
C14 C15 1.402(3) .
C14 S4 1.770(2) .
C15 C16 1.549(3) .
C16 C17 1.554(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.404(3) .
C18 C19 1.449(3) .
C18 S5 1.764(2) .
C19 C20 1.393(3) .
C19 S6 1.779(2) .
C20 C21 1.545(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 S1 1.879(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C22T S1 1.697(7) .
C22T H22D 0.9800 .
C22T H22E 0.9800 .
C22T H22F 0.9800 .
C24 S3 1.811(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 S4 1.809(2) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 S5 1.800(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 S6 1.799(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.392(3) .
C28 C34 1.450(4) .
C28 C33 1.453(3) .
C29 C30 1.447(4) .
C29 C37 1.448(3) .
C30 C31 1.395(4) .
C30 C39 1.454(3) .
C31 C42 1.448(4) .
C31 C32 1.450(3) .
C32 C33 1.391(4) .
C32 C44 1.450(4) .
C33 C47 1.446(3) .
C34 C35 1.391(3) .
C34 C48 1.455(3) .
C35 C51 1.444(3) .
C35 C36 1.452(3) .
C36 C37 1.387(3) .
C36 C53 1.448(3) .
C37 C38 1.450(3) .
C38 C55 1.389(3) .
C38 C39 1.451(3) .
C39 C40 1.388(4) .
C40 C41 1.450(3) .
C40 C57 1.453(3) .
C41 C42 1.398(4) .
C41 C59 1.448(4) .
C42 C43 1.450(4) .
C43 C61 1.386(4) .
C43 C44 1.460(4) .
C44 C45 1.387(3) .
C45 C63 1.448(3) .
C45 C46 1.450(3) .
C46 C47 1.394(3) .
C46 C65 1.450(3) .
C47 C48 1.450(3) .
C48 C49 1.389(3) .
C49 C50 1.451(3) .
C49 C66 1.457(3) .
C50 C51 1.392(3) .
C50 C68 1.453(3) .
C51 C52 1.451(3) .
C52 C70 1.390(4) .
C52 C53 1.450(3) .
C53 C54 1.388(3) .
C54 C72 1.448(3) .
C54 C55 1.449(3) .
C55 C56 1.456(3) .
C56 C57 1.388(3) .
C56 C73 1.453(3) .
C57 C58 1.457(3) .
C58 C75 1.388(3) .
C58 C59 1.451(3) .
C59 C60 1.398(3) .
C60 C61 1.447(3) .
C60 C77 1.449(4) .
C61 C62 1.458(3) .
C62 C63 1.393(3) .
C62 C78 1.447(4) .
C63 C64 1.446(3) .
C64 C80 1.390(3) .
C64 C65 1.451(3) .
C65 C66 1.386(3) .
C66 C67 1.445(3) .
C67 C81 1.389(3) .
C67 C68 1.450(3) .
C68 C69 1.391(4) .
C69 C70 1.446(3) .
C69 C83 1.448(4) .
C70 C71 1.453(3) .
C71 C72 1.387(3) .
C71 C84 1.452(3) .
C72 C73 1.454(3) .
C73 C74 1.389(3) .
C74 C85 1.447(3) .
C74 C75 1.455(3) .
C75 C76 1.456(3) .
C76 C77 1.387(3) .
C76 C86 1.450(4) .
C77 C78 1.450(3) .
C78 C79 1.387(4) .
C79 C87 1.448(3) .
C79 C80 1.455(3) .
C80 C81 1.445(3) .
C81 C82 1.451(3) .
C82 C83 1.390(4) .
C82 C87 1.454(4) .
C83 C84 1.450(3) .
C84 C85 1.388(4) .
C85 C86 1.451(3) .
C86 C87 1.391(3) .
C88 C89 1.375(4) .
C88 C100 1.441(4) .
C88 C93 1.454(4) .
C89 C106 1.439(4) .
C89 C90 1.501(4) .
C90 C91 1.360(4) .
C90 C110 1.448(3) .
C91 C112 1.447(4) .
C91 C92 1.473(4) .
C92 C93 1.392(4) .
C92 C115 1.435(4) .
C93 C94 1.440(4) .
C94 C117 1.383(4) .
C94 C95 1.466(4) .
C95 C96 1.352(4) .
C95 C100 1.460(4) .
C96 C97 1.463(4) .
C96 C108 1.488(4) 2_776
C97 C98 1.391(4) .
C97 C111 1.433(4) 2_776
C98 C114 1.444(4) 2_776
C98 C99 1.445(4) .
C99 C100 1.412(4) .
C99 C101 1.445(4) .
C101 C106 1.390(4) .
C101 C102 1.458(4) .
C102 C103 1.359(4) .
C102 C114 1.482(4) 2_776
C103 C104 1.468(4) .
C103 C116 1.477(4) 2_776
C104 C105 1.401(4) .
C104 C107 1.430(4) .
C105 C106 1.446(3) .
C105 C110 1.447(4) .
C107 C108 1.375(3) .
C107 C117 1.462(3) 2_776
C108 C109 1.433(3) .
C108 C96 1.488(4) 2_776
C109 C110 1.391(4) .
C109 C111 1.456(3) .
C111 C112 1.405(4) .
C111 C97 1.433(4) 2_776
C112 C113 1.443(4) .
C113 C114 1.375(4) .
C113 C115 1.465(3) .
C114 C98 1.444(4) 2_776
C114 C102 1.482(4) 2_776
C115 C116 1.376(4) .
C116 C117 1.435(4) .
C116 C103 1.477(4) 2_776
C117 C107 1.462(3) 2_776
S2 C23 1.799(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
