#------------------------------------------------------------------------------
#$Date: 2022-04-03 23:13:44 +0300 (Sun, 03 Apr 2022) $
#$Revision: 274264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/94/4519407.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_4519407
loop_
_publ_author_name
'Abe, Ryota'
'Tsuchido, Yoshitaka'
'Ide, Tomohito'
'Koizumi, Take-Aki'
'Osakada, Kohtaro'
_publ_section_title
;
 Digold(I) Thianthrenyl Complexes. Effect of Diphosphine Ligands on
 Molecular Structures in the Solid State and in Solution.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              9594
_journal_page_last               9601
_journal_paper_doi               10.1021/acsomega.1c06938
_journal_volume                  7
_journal_year                    2022
_chemical_formula_moiety         'C34 H20 S4'
_chemical_formula_sum            'C34 H20 S4'
_chemical_formula_weight         556.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-29
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   21.0190(18)
_cell_length_b                   7.8788(7)
_cell_length_c                   46.469(4)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    73
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.30
_cell_volume                     7633.5(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      73
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            43975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.454
_diffrn_reflns_theta_min         1.544
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         18528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+4.5376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13024
_reflns_number_total             18528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c06938_si_005.cif
_cod_data_source_block           abe_451_1_0m_a
_cod_database_code               4519407
_shelx_shelxl_version_number     2018/3
_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   0.992
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C75(H), C55(HA), C9(H9), C57(HB), C14(H14), C89(HC), C56(HD), C31(H31),
 C95(HE), C69(HF), C77(HG), C22(H22), C10(H10), C90(HH), C24(H24), C80(HI),
 C76(HJ), C13(H13), C79(HK), C66(HL), C91(HM), C23(H23), C28(H28), C12(H12),
 C46(HN), C85(HO), C4(H4), C5(H5), C47(HP), C67(HQ), C97(HR), C16(H16),
 C29(H29), C81(HS), C17(H17), C48(HT), C84(HU), C68(HV), C18(H18), C50(HW),
 C42(HX), C96(HY), C52(HZ), C1(H1), C51(H0AA), C98(H1AA), C30(H30), C43(H2AA),
 C3(H3), C62(H3AA), C44(H4AA), C83(H5AA), C2(H2), C65(H6AA), C37(H7AA),
 C63(H8AA), C64(H9AA), C36(H0BA), C34(H1BA), C35(H2BA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.52775(3) 0.57366(8) 0.70610(2) 0.01577(12) Uani 1 1 d . . . . .
S9 S 0.63605(3) 0.58809(8) 0.76180(2) 0.01782(13) Uani 1 1 d . . . . .
S4 S 0.36583(3) 0.39748(8) 0.66394(2) 0.01692(13) Uani 1 1 d . . . . .
S2 S 0.04827(3) 0.25011(8) 0.63502(2) 0.01781(13) Uani 1 1 d . . . . .
S1 S 0.02397(3) 0.34675(8) 0.70002(2) 0.02003(13) Uani 1 1 d . . . . .
S3 S 0.35740(3) 0.36176(8) 0.73270(2) 0.01888(13) Uani 1 1 d . . . . .
S8 S 0.06254(3) 0.76317(8) 0.48436(2) 0.01928(13) Uani 1 1 d . . . . .
S12 S 0.69611(3) 0.68097(8) 0.61376(2) 0.01826(13) Uani 1 1 d . . . . .
S7 S 0.07047(3) 0.83235(8) 0.41610(2) 0.02020(13) Uani 1 1 d . . . . .
S11 S 0.83112(3) 0.61758(8) 0.65400(2) 0.02068(13) Uani 1 1 d . . . . .
S6 S 0.38319(3) 0.93549(8) 0.52077(2) 0.02145(14) Uani 1 1 d . . . . .
S5 S 0.41318(3) 0.87658(10) 0.45542(2) 0.02901(16) Uani 1 1 d . . . . .
C73 C 0.60005(10) 0.6862(3) 0.70481(5) 0.0137(5) Uani 1 1 d . . . . .
C71 C 0.60235(11) 0.3921(3) 0.74900(5) 0.0154(5) Uani 1 1 d . . . . .
C72 C 0.64711(11) 0.6921(3) 0.72899(5) 0.0146(5) Uani 1 1 d . . . . .
C11 C 0.16445(11) 0.4124(3) 0.61430(5) 0.0147(5) Uani 1 1 d . . . . .
C93 C 0.70071(11) 0.5525(3) 0.64527(5) 0.0156(5) Uani 1 1 d . . . . .
C58 C 0.12563(11) 0.9257(3) 0.44340(5) 0.0155(5) Uani 1 1 d . . . . .
C70 C 0.55421(10) 0.3872(3) 0.72534(5) 0.0141(5) Uani 1 1 d . . . . .
C92 C 0.75895(11) 0.5264(3) 0.66271(5) 0.0159(5) Uani 1 1 d . . . . .
C74 C 0.60831(11) 0.7811(3) 0.67997(5) 0.0141(5) Uani 1 1 d . . . . .
C78 C 0.55892(10) 0.7861(3) 0.65358(5) 0.0144(5) Uani 1 1 d . . . . .
C54 C 0.16657(11) 0.9755(3) 0.49379(5) 0.0145(5) Uani 1 1 d . . . . .
C8 C 0.15541(10) 0.4491(3) 0.64524(4) 0.0136(5) Uani 1 1 d . . . . .
C75 C 0.66169(11) 0.8870(3) 0.68080(5) 0.0169(5) Uani 1 1 d . . . . .
H H 0.665834 0.959160 0.664768 0.020 Uiso 1 1 calc R . . . .
C7 C 0.10206(11) 0.3834(3) 0.65694(5) 0.0143(5) Uani 1 1 d . . . . .
C25 C 0.30101(11) 0.2602(3) 0.70671(5) 0.0157(5) Uani 1 1 d . . . . .
C21 C 0.25813(10) 0.1976(3) 0.65690(4) 0.0132(5) Uani 1 1 d . . . . .
C55 C 0.21186(11) 1.0855(3) 0.48471(5) 0.0179(5) Uani 1 1 d . . . . .
HA H 0.241573 1.140582 0.498791 0.021 Uiso 1 1 calc R . . . .
C59 C 0.12240(10) 0.8967(3) 0.47289(5) 0.0158(5) Uani 1 1 d . . . . .
C94 C 0.74744(11) 0.8518(3) 0.62587(5) 0.0174(5) Uani 1 1 d . . . . .
C87 C 0.54504(10) 0.6472(3) 0.63373(5) 0.0147(5) Uani 1 1 d . . . . .
C9 C 0.19674(11) 0.5577(3) 0.66222(5) 0.0160(5) Uani 1 1 d . . . . .
H9 H 0.232480 0.604542 0.654379 0.019 Uiso 1 1 calc R . . . .
C00Y C 0.03324(10) 0.0917(3) 0.66014(5) 0.0163(5) Uani 1 1 d . . . . .
C19 C 0.26174(11) 0.2185(3) 0.62498(5) 0.0138(5) Uani 1 1 d . . . . .
C15 C 0.22407(11) 0.3129(3) 0.57556(5) 0.0164(5) Uani 1 1 d . . . . .
C20 C 0.21654(11) 0.3144(3) 0.60593(5) 0.0146(5) Uani 1 1 d . . . . .
C26 C 0.30419(10) 0.2773(3) 0.67692(5) 0.0141(5) Uani 1 1 d . . . . .
C013 C 0.02400(11) 0.1321(3) 0.68861(5) 0.0180(5) Uani 1 1 d . . . . .
C6 C 0.09232(11) 0.4243(3) 0.68539(5) 0.0160(5) Uani 1 1 d . . . . .
C57 C 0.17179(11) 1.0347(3) 0.43486(5) 0.0180(5) Uani 1 1 d . . . . .
HB H 0.174112 1.053246 0.414823 0.022 Uiso 1 1 calc R . . . .
C88 C 0.64519(11) 0.4687(3) 0.65180(5) 0.0152(5) Uani 1 1 d . . . . .
C27 C 0.36828(10) 0.5767(3) 0.68669(5) 0.0149(5) Uani 1 1 d . . . . .
C53 C 0.16203(11) 0.9483(3) 0.52535(5) 0.0164(5) Uani 1 1 d . . . . .
C14 C 0.17861(12) 0.3947(3) 0.55520(5) 0.0193(5) Uani 1 1 d . . . . .
H14 H 0.183796 0.391083 0.535198 0.023 Uiso 1 1 calc R . . . .
C89 C 0.65103(11) 0.3511(3) 0.67426(5) 0.0170(5) Uani 1 1 d . . . . .
HC H 0.614643 0.286380 0.677740 0.020 Uiso 1 1 calc R . . . .
C56 C 0.21441(11) 1.1163(3) 0.45553(5) 0.0191(5) Uani 1 1 d . . . . .
HD H 0.245244 1.192984 0.449710 0.023 Uiso 1 1 calc R . . . .
C31 C 0.37228(11) 0.7085(3) 0.73381(5) 0.0188(5) Uani 1 1 d . . . . .
H31 H 0.368953 0.700688 0.753962 0.023 Uiso 1 1 calc R . . . .
C95 C 0.72959(12) 1.0162(3) 0.61699(5) 0.0212(5) Uani 1 1 d . . . . .
HE H 0.689569 1.035265 0.605472 0.025 Uiso 1 1 calc R . . . .
C69 C 0.52455(11) 0.2329(3) 0.71718(5) 0.0176(5) Uani 1 1 d . . . . .
HF H 0.491693 0.228942 0.701150 0.021 Uiso 1 1 calc R . . . .
C99 C 0.80563(11) 0.8250(3) 0.64331(5) 0.0175(5) Uani 1 1 d . . . . .
C77 C 0.70222(11) 0.7899(3) 0.72840(5) 0.0169(5) Uani 1 1 d . . . . .
HG H 0.735160 0.788076 0.744412 0.020 Uiso 1 1 calc R . . . .
C86 C 0.58154(11) 0.4934(3) 0.63367(5) 0.0153(5) Uani 1 1 d . . . . .
C41 C 0.27569(11) 0.7391(3) 0.50535(5) 0.0167(5) Uani 1 1 d . . . . .
C22 C 0.21254(11) 0.0933(3) 0.66705(5) 0.0162(5) Uani 1 1 d . . . . .
H22 H 0.182425 0.035091 0.653590 0.019 Uiso 1 1 calc R . . . .
C10 C 0.18689(11) 0.5993(3) 0.69048(5) 0.0191(5) Uani 1 1 d . . . . .
H10 H 0.215550 0.673938 0.701751 0.023 Uiso 1 1 calc R . . . .
C45 C 0.26211(11) 0.7622(3) 0.53606(5) 0.0164(5) Uani 1 1 d . . . . .
C90 C 0.70886(11) 0.3263(3) 0.69173(5) 0.0188(5) Uani 1 1 d . . . . .
HH H 0.711562 0.247689 0.707332 0.023 Uiso 1 1 calc R . . . .
C24 C 0.25358(11) 0.1596(3) 0.71650(5) 0.0175(5) Uani 1 1 d . . . . .
H24 H 0.250850 0.150341 0.736691 0.021 Uiso 1 1 calc R . . . .
C80 C 0.47630(11) 0.9575(3) 0.62583(5) 0.0191(5) Uani 1 1 d . . . . .
HI H 0.455549 1.064199 0.622624 0.023 Uiso 1 1 calc R . . . .
C76 C 0.70879(11) 0.8892(3) 0.70451(5) 0.0182(5) Uani 1 1 d . . . . .
HJ H 0.745587 0.958964 0.704316 0.022 Uiso 1 1 calc R . . . .
C13 C 0.12748(11) 0.4786(3) 0.56368(5) 0.0194(5) Uani 1 1 d . . . . .
H13 H 0.096339 0.529397 0.549700 0.023 Uiso 1 1 calc R . . . .
C32 C 0.36560(10) 0.5632(3) 0.71649(5) 0.0169(5) Uani 1 1 d . . . . .
C79 C 0.52557(11) 0.9368(3) 0.64900(5) 0.0180(5) Uani 1 1 d . . . . .
HK H 0.536236 1.028987 0.661875 0.022 Uiso 1 1 calc R . . . .
C66 C 0.62132(11) 0.2421(3) 0.76384(5) 0.0187(5) Uani 1 1 d . . . . .
HL H 0.654943 0.244358 0.779562 0.022 Uiso 1 1 calc R . . . .
C91 C 0.76244(11) 0.4163(3) 0.68635(5) 0.0186(5) Uani 1 1 d . . . . .
HM H 0.801684 0.403174 0.698746 0.022 Uiso 1 1 calc R . . . .
C23 C 0.21035(11) 0.0730(3) 0.69670(5) 0.0179(5) Uani 1 1 d . . . . .
H23 H 0.179331 -0.000032 0.703347 0.021 Uiso 1 1 calc R . . . .
C28 C 0.37742(11) 0.7360(3) 0.67450(5) 0.0183(5) Uani 1 1 d . . . . .
H28 H 0.377677 0.746140 0.654146 0.022 Uiso 1 1 calc R . . . .
C12 C 0.12144(11) 0.4891(3) 0.59354(5) 0.0178(5) Uani 1 1 d . . . . .
H12 H 0.086568 0.550954 0.599483 0.021 Uiso 1 1 calc R . . . .
C82 C 0.49123(11) 0.6657(3) 0.61177(5) 0.0167(5) Uani 1 1 d . . . . .
C40 C 0.33049(11) 0.8131(3) 0.49610(5) 0.0179(5) Uani 1 1 d . . . . .
C46 C 0.30320(12) 0.6791(3) 0.55684(5) 0.0203(5) Uani 1 1 d . . . . .
HN H 0.338211 0.617466 0.550970 0.024 Uiso 1 1 calc R . . . .
C85 C 0.55998(11) 0.3628(3) 0.61529(5) 0.0195(5) Uani 1 1 d . . . . .
HO H 0.583776 0.260016 0.616021 0.023 Uiso 1 1 calc R . . . .
C4 C 0.02919(11) -0.0769(3) 0.65082(5) 0.0194(5) Uani 1 1 d . . . . .
H4 H 0.035972 -0.104571 0.631542 0.023 Uiso 1 1 calc R . . . .
C5 C 0.13482(11) 0.5307(3) 0.70198(5) 0.0185(5) Uani 1 1 d . . . . .
H5 H 0.128238 0.556843 0.721339 0.022 Uiso 1 1 calc R . . . .
C024 C 0.20832(11) 0.8548(3) 0.54445(5) 0.0166(5) Uani 1 1 d . . . . .
C47 C 0.29523(12) 0.6820(3) 0.58652(5) 0.0228(6) Uani 1 1 d . . . . .
HP H 0.324714 0.624875 0.600418 0.027 Uiso 1 1 calc R . . . .
C67 C 0.59102(11) 0.0901(3) 0.75559(5) 0.0201(5) Uani 1 1 d . . . . .
HQ H 0.603334 -0.011241 0.765899 0.024 Uiso 1 1 calc R . . . .
C49 C 0.19996(11) 0.8525(3) 0.57462(5) 0.0186(5) Uani 1 1 d . . . . .
C97 C 0.82774(13) 1.1247(3) 0.64244(5) 0.0244(6) Uani 1 1 d . . . . .
HR H 0.855387 1.217792 0.647904 0.029 Uiso 1 1 calc R . . . .
C16 C 0.27747(11) 0.2298(3) 0.56613(5) 0.0195(5) Uani 1 1 d . . . . .
H16 H 0.282771 0.232471 0.546136 0.023 Uiso 1 1 calc R . . . .
C29 C 0.38609(11) 0.8785(3) 0.69191(5) 0.0208(5) Uani 1 1 d . . . . .
H29 H 0.393601 0.985904 0.683670 0.025 Uiso 1 1 calc R . . . .
C81 C 0.45843(11) 0.8238(3) 0.60799(5) 0.0194(5) Uani 1 1 d . . . . .
HS H 0.423776 0.836222 0.592897 0.023 Uiso 1 1 calc R . . . .
C61 C 0.06017(11) 0.5953(3) 0.45903(5) 0.0192(5) Uani 1 1 d . . . . .
C17 C 0.32127(12) 0.1463(3) 0.58499(5) 0.0199(5) Uani 1 1 d . . . . .
H17 H 0.357540 0.094257 0.578389 0.024 Uiso 1 1 calc R . . . .
C48 C 0.24484(12) 0.7677(3) 0.59487(5) 0.0227(6) Uani 1 1 d . . . . .
HT H 0.239505 0.770956 0.614861 0.027 Uiso 1 1 calc R . . . .
C84 C 0.50377(12) 0.3767(3) 0.59544(5) 0.0216(5) Uani 1 1 d . . . . .
HU H 0.488631 0.282791 0.583705 0.026 Uiso 1 1 calc R . . . .
C68 C 0.54269(11) 0.0859(3) 0.73226(5) 0.0201(5) Uani 1 1 d . . . . .
HV H 0.522022 -0.018307 0.726658 0.024 Uiso 1 1 calc R . . . .
C18 C 0.31216(11) 0.1380(3) 0.61451(5) 0.0193(5) Uani 1 1 d . . . . .
H18 H 0.341667 0.074929 0.627536 0.023 Uiso 1 1 calc R . . . .
C50 C 0.14551(12) 0.9325(3) 0.58411(5) 0.0211(5) Uani 1 1 d . . . . .
HW H 0.140237 0.929020 0.604107 0.025 Uiso 1 1 calc R . . . .
C42 C 0.23745(12) 0.6333(3) 0.48617(5) 0.0203(5) Uani 1 1 d . . . . .
HX H 0.201204 0.578987 0.492367 0.024 Uiso 1 1 calc R . . . .
C96 C 0.77019(12) 1.1519(3) 0.62496(5) 0.0239(6) Uani 1 1 d . . . . .
HY H 0.758519 1.263224 0.618438 0.029 Uiso 1 1 calc R . . . .
C52 C 0.11015(11) 1.0215(3) 0.53565(5) 0.0199(5) Uani 1 1 d . . . . .
HZ H 0.079316 1.079423 0.522474 0.024 Uiso 1 1 calc R . . . .
C1 C 0.01314(11) 0.0029(3) 0.70794(5) 0.0218(5) Uani 1 1 d . . . . .
H1 H 0.009288 0.028754 0.727615 0.026 Uiso 1 1 calc R . . . .
C51 C 0.10112(12) 1.0134(3) 0.56534(5) 0.0234(6) Uani 1 1 d . . . . .
H0AA H 0.064555 1.063895 0.571941 0.028 Uiso 1 1 calc R . . . .
C98 C 0.84527(12) 0.9626(3) 0.65201(5) 0.0214(5) Uani 1 1 d . . . . .
H1AA H 0.884177 0.945186 0.664469 0.026 Uiso 1 1 calc R . . . .
C30 C 0.38371(11) 0.8636(3) 0.72163(5) 0.0217(5) Uani 1 1 d . . . . .
H30 H 0.390035 0.961178 0.733653 0.026 Uiso 1 1 calc R . . . .
C43 C 0.25181(12) 0.6067(3) 0.45809(5) 0.0236(6) Uani 1 1 d . . . . .
H2AA H 0.225394 0.534557 0.445269 0.028 Uiso 1 1 calc R . . . .
C3 C 0.01526(11) -0.2038(3) 0.66973(6) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.010675 -0.317938 0.663226 0.030 Uiso 1 1 calc R . . . .
C62 C 0.05154(11) 0.4301(3) 0.46888(6) 0.0236(6) Uani 1 1 d . . . . .
H3AA H 0.050448 0.409822 0.488967 0.028 Uiso 1 1 calc R . . . .
C38 C 0.40096(11) 1.1081(3) 0.49877(5) 0.0214(5) Uani 1 1 d . . . . .
C39 C 0.34411(12) 0.7869(3) 0.46762(5) 0.0209(5) Uani 1 1 d . . . . .
C44 C 0.30440(12) 0.6849(3) 0.44887(5) 0.0246(6) Uani 1 1 d . . . . .
H4AA H 0.313394 0.668750 0.429529 0.030 Uiso 1 1 calc R . . . .
C60 C 0.06417(11) 0.6244(3) 0.42961(5) 0.0198(5) Uani 1 1 d . . . . .
C83 C 0.47134(11) 0.5274(3) 0.59330(5) 0.0205(5) Uani 1 1 d . . . . .
H5AA H 0.434781 0.539583 0.579177 0.025 Uiso 1 1 calc R . . . .
C2 C 0.00802(12) -0.1632(4) 0.69826(6) 0.0263(6) Uani 1 1 d . . . . .
H2 H -0.000565 -0.250794 0.711283 0.032 Uiso 1 1 calc R . . . .
C65 C 0.06106(12) 0.4864(3) 0.41055(6) 0.0253(6) Uani 1 1 d . . . . .
H6AA H 0.066452 0.503791 0.390776 0.030 Uiso 1 1 calc R . . . .
C37 C 0.40392(12) 1.2715(3) 0.51061(6) 0.0255(6) Uani 1 1 d . . . . .
H7AA H 0.394218 1.288755 0.529809 0.031 Uiso 1 1 calc R . . . .
C63 C 0.04460(12) 0.2960(4) 0.44943(6) 0.0295(6) Uani 1 1 d . . . . .
H8AA H 0.036069 0.185039 0.455953 0.035 Uiso 1 1 calc R . . . .
C64 C 0.05015(12) 0.3247(4) 0.42040(6) 0.0293(6) Uani 1 1 d . . . . .
H9AA H 0.046431 0.232295 0.407159 0.035 Uiso 1 1 calc R . . . .
C33 C 0.41321(12) 1.0834(4) 0.47032(5) 0.0253(6) Uani 1 1 d . . . . .
C36 C 0.42089(13) 1.4080(4) 0.49449(6) 0.0330(7) Uani 1 1 d . . . . .
H0BA H 0.424321 1.518355 0.502796 0.040 Uiso 1 1 calc R . . . .
C34 C 0.42837(13) 1.2225(4) 0.45385(6) 0.0321(7) Uani 1 1 d . . . . .
H1BA H 0.435544 1.206849 0.434245 0.038 Uiso 1 1 calc R . . . .
C35 C 0.43295(13) 1.3827(4) 0.46597(6) 0.0360(7) Uani 1 1 d . . . . .
H2BA H 0.444385 1.476341 0.454810 0.043 Uiso 1 1 calc R . . . .
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
_geom_angle_publ_flag
C73 S10 C70 102.52(11) . . ?
C71 S9 C72 101.83(11) . . ?
C27 S4 C26 101.03(11) . . ?
C00Y S2 C7 101.19(11) . . ?
C013 S1 C6 100.55(11) . . ?
C25 S3 C32 101.97(11) . . ?
C61 S8 C59 101.84(11) . . ?
C94 S12 C93 101.78(11) . . ?
C60 S7 C58 101.71(11) . . ?
C92 S11 C99 101.59(11) . . ?
C38 S6 C40 101.79(12) . . ?
C33 S5 C39 101.64(12) . . ?
C72 C73 S10 120.84(17) . . ?
C72 C73 C74 119.6(2) . . ?
C74 C73 S10 119.42(17) . . ?
C70 C71 S9 120.51(18) . . ?
C70 C71 C66 119.8(2) . . ?
C66 C71 S9 119.61(18) . . ?
C73 C72 S9 121.24(17) . . ?
C77 C72 S9 118.18(17) . . ?
C77 C72 C73 120.4(2) . . ?
C20 C11 C8 123.9(2) . . ?
C12 C11 C8 115.8(2) . . ?
C12 C11 C20 120.2(2) . . ?
C92 C93 S12 121.08(18) . . ?
C92 C93 C88 119.8(2) . . ?
C88 C93 S12 119.09(17) . . ?
C59 C58 S7 121.75(18) . . ?
C57 C58 S7 118.07(17) . . ?
C57 C58 C59 120.2(2) . . ?
C71 C70 S10 121.57(18) . . ?
C69 C70 S10 118.94(17) . . ?
C69 C70 C71 119.4(2) . . ?
C93 C92 S11 121.42(18) . . ?
C91 C92 S11 118.12(18) . . ?
C91 C92 C93 120.3(2) . . ?
C73 C74 C78 122.7(2) . . ?
C75 C74 C73 118.6(2) . . ?
C75 C74 C78 118.5(2) . . ?
C87 C78 C74 124.5(2) . . ?
C79 C78 C74 115.6(2) . . ?
C79 C78 C87 119.8(2) . . ?
C55 C54 C59 119.0(2) . . ?
C55 C54 C53 121.1(2) . . ?
C59 C54 C53 119.8(2) . . ?
C7 C8 C11 120.2(2) . . ?
C9 C8 C11 121.1(2) . . ?
C9 C8 C7 118.6(2) . . ?
C74 C75 H 119.3 . . ?
C76 C75 C74 121.4(2) . . ?
C76 C75 H 119.3 . . ?
C8 C7 S2 118.62(16) . . ?
C6 C7 S2 121.40(17) . . ?
C6 C7 C8 120.0(2) . . ?
C26 C25 S3 121.21(18) . . ?
C24 C25 S3 118.60(17) . . ?
C24 C25 C26 120.2(2) . . ?
C26 C21 C19 119.23(19) . . ?
C22 C21 C19 121.5(2) . . ?
C22 C21 C26 119.2(2) . . ?
C54 C55 HA 119.4 . . ?
C56 C55 C54 121.2(2) . . ?
C56 C55 HA 119.4 . . ?
C58 C59 S8 121.04(18) . . ?
C58 C59 C54 119.8(2) . . ?
C54 C59 S8 119.20(17) . . ?
C95 C94 S12 118.74(19) . . ?
C99 C94 S12 121.56(19) . . ?
C99 C94 C95 119.7(2) . . ?
C86 C87 C78 125.4(2) . . ?
C82 C87 C78 117.2(2) . . ?
C82 C87 C86 117.3(2) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.5(2) . . ?
C10 C9 H9 119.3 . . ?
C013 C00Y S2 121.50(19) . . ?
C4 C00Y S2 118.46(18) . . ?
C4 C00Y C013 120.0(2) . . ?
C20 C19 C21 123.78(19) . . ?
C18 C19 C21 115.8(2) . . ?
C18 C19 C20 120.4(2) . . ?
C14 C15 C20 120.3(2) . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 C20 119.8(2) . . ?
C11 C20 C15 116.9(2) . . ?
C19 C20 C11 125.97(19) . . ?
C19 C20 C15 117.1(2) . . ?
C25 C26 S4 121.10(18) . . ?
C25 C26 C21 119.8(2) . . ?
C21 C26 S4 119.11(16) . . ?
C00Y C013 S1 120.40(18) . . ?
C1 C013 S1 119.82(18) . . ?
C1 C013 C00Y 119.8(2) . . ?
C7 C6 S1 120.32(18) . . ?
C5 C6 S1 119.44(17) . . ?
C5 C6 C7 120.2(2) . . ?
C58 C57 HB 119.9 . . ?
C56 C57 C58 120.1(2) . . ?
C56 C57 HB 119.9 . . ?
C93 C88 C86 121.5(2) . . ?
C89 C88 C93 118.6(2) . . ?
C89 C88 C86 119.7(2) . . ?
C32 C27 S4 122.14(19) . . ?
C32 C27 C28 119.6(2) . . ?
C28 C27 S4 118.09(17) . . ?
C024 C53 C54 123.9(2) . . ?
C52 C53 C54 115.7(2) . . ?
C52 C53 C024 120.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.3(2) . . ?
C13 C14 H14 119.3 . . ?
C88 C89 HC 119.3 . . ?
C90 C89 C88 121.4(2) . . ?
C90 C89 HC 119.3 . . ?
C55 C56 C57 119.7(2) . . ?
C55 C56 HD 120.1 . . ?
C57 C56 HD 120.1 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C94 C95 HE 119.9 . . ?
C96 C95 C94 120.2(2) . . ?
C96 C95 HE 119.9 . . ?
C70 C69 HF 119.8 . . ?
C68 C69 C70 120.4(2) . . ?
C68 C69 HF 119.8 . . ?
C94 C99 S11 120.95(19) . . ?
C94 C99 C98 119.9(2) . . ?
C98 C99 S11 119.13(18) . . ?
C72 C77 HG 120.1 . . ?
C76 C77 C72 119.8(2) . . ?
C76 C77 HG 120.1 . . ?
C87 C86 C88 123.2(2) . . ?
C85 C86 C87 119.9(2) . . ?
C85 C86 C88 116.8(2) . . ?
C40 C41 C45 120.1(2) . . ?
C42 C41 C45 121.0(2) . . ?
C42 C41 C40 118.6(2) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(2) . . ?
C23 C22 H22 119.5 . . ?
C9 C10 H10 120.3 . . ?
C5 C10 C9 119.3(2) . . ?
C5 C10 H10 120.3 . . ?
C46 C45 C41 115.5(2) . . ?
C46 C45 C024 119.7(2) . . ?
C024 C45 C41 124.7(2) . . ?
C89 C90 HH 120.1 . . ?
C91 C90 C89 119.8(2) . . ?
C91 C90 HH 120.1 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C79 C80 HI 120.2 . . ?
C81 C80 HI 120.2 . . ?
C81 C80 C79 119.7(2) . . ?
C75 C76 HJ 120.0 . . ?
C77 C76 C75 119.9(2) . . ?
C77 C76 HJ 120.0 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 119.0(2) . . ?
C12 C13 H13 120.5 . . ?
C27 C32 S3 120.49(19) . . ?
C31 C32 S3 119.81(17) . . ?
C31 C32 C27 119.6(2) . . ?
C78 C79 C80 121.9(2) . . ?
C78 C79 HK 119.1 . . ?
C80 C79 HK 119.1 . . ?
C71 C66 HL 120.0 . . ?
C67 C66 C71 120.0(2) . . ?
C67 C66 HL 120.0 . . ?
C92 C91 HM 120.0 . . ?
C90 C91 C92 120.0(2) . . ?
C90 C91 HM 120.0 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C11 C12 C13 122.1(2) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C81 C82 C87 120.3(2) . . ?
C83 C82 C87 119.9(2) . . ?
C83 C82 C81 119.8(2) . . ?
C41 C40 S6 119.74(17) . . ?
C39 C40 S6 120.24(18) . . ?
C39 C40 C41 120.0(2) . . ?
C45 C46 HN 118.8 . . ?
C45 C46 C47 122.4(2) . . ?
C47 C46 HN 118.8 . . ?
C86 C85 HO 119.0 . . ?
C86 C85 C84 122.1(2) . . ?
C84 C85 HO 119.0 . . ?
C00Y C4 H4 120.1 . . ?
C3 C4 C00Y 119.9(2) . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C10 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C10 C5 H5 119.8 . . ?
C53 C024 C45 125.9(2) . . ?
C53 C024 C49 117.0(2) . . ?
C49 C024 C45 117.1(2) . . ?
C46 C47 HP 120.6 . . ?
C48 C47 C46 118.9(2) . . ?
C48 C47 HP 120.6 . . ?
C66 C67 HQ 120.0 . . ?
C66 C67 C68 120.1(2) . . ?
C68 C67 HQ 120.0 . . ?
C48 C49 C024 120.2(2) . . ?
C48 C49 C50 119.8(2) . . ?
C50 C49 C024 120.0(2) . . ?
C96 C97 HR 119.8 . . ?
C96 C97 C98 120.5(2) . . ?
C98 C97 HR 119.8 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C80 C81 C82 120.6(2) . . ?
C80 C81 HS 119.7 . . ?
C82 C81 HS 119.7 . . ?
C62 C61 S8 118.19(19) . . ?
C62 C61 C60 119.9(2) . . ?
C60 C61 S8 121.85(19) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(2) . . ?
C18 C17 H17 120.5 . . ?
C47 C48 C49 121.7(2) . . ?
C47 C48 HT 119.2 . . ?
C49 C48 HT 119.2 . . ?
C85 C84 HU 120.5 . . ?
C83 C84 C85 119.0(2) . . ?
C83 C84 HU 120.5 . . ?
C69 C68 C67 120.2(2) . . ?
C69 C68 HV 119.9 . . ?
C67 C68 HV 119.9 . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C49 C50 HW 119.2 . . ?
C51 C50 C49 121.6(2) . . ?
C51 C50 HW 119.2 . . ?
C41 C42 HX 119.6 . . ?
C43 C42 C41 120.8(2) . . ?
C43 C42 HX 119.6 . . ?
C95 C96 HY 120.0 . . ?
C97 C96 C95 119.9(2) . . ?
C97 C96 HY 120.0 . . ?
C53 C52 HZ 119.0 . . ?
C53 C52 C51 122.1(2) . . ?
C51 C52 HZ 119.0 . . ?
C013 C1 H1 120.2 . . ?
C2 C1 C013 119.5(2) . . ?
C2 C1 H1 120.2 . . ?
C50 C51 C52 118.8(2) . . ?
C50 C51 H0AA 120.6 . . ?
C52 C51 H0AA 120.6 . . ?
C99 C98 H1AA 120.1 . . ?
C97 C98 C99 119.8(2) . . ?
C97 C98 H1AA 120.1 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C42 C43 H2AA 120.0 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H2AA 120.0 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C61 C62 H3AA 119.9 . . ?
C63 C62 C61 120.2(2) . . ?
C63 C62 H3AA 119.9 . . ?
C37 C38 S6 118.83(18) . . ?
C33 C38 S6 121.3(2) . . ?
C33 C38 C37 119.8(2) . . ?
C40 C39 S5 121.09(19) . . ?
C44 C39 S5 118.89(18) . . ?
C44 C39 C40 120.0(2) . . ?
C43 C44 C39 120.4(2) . . ?
C43 C44 H4AA 119.8 . . ?
C39 C44 H4AA 119.8 . . ?
C61 C60 S7 121.07(19) . . ?
C65 C60 S7 119.72(19) . . ?
C65 C60 C61 119.2(2) . . ?
C82 C83 H5AA 119.4 . . ?
C84 C83 C82 121.2(2) . . ?
C84 C83 H5AA 119.4 . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C60 C65 H6AA 119.9 . . ?
C64 C65 C60 120.2(2) . . ?
C64 C65 H6AA 119.9 . . ?
C38 C37 H7AA 119.8 . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 H7AA 119.8 . . ?
C62 C63 H8AA 120.2 . . ?
C62 C63 C64 119.7(3) . . ?
C64 C63 H8AA 120.2 . . ?
C65 C64 C63 120.7(2) . . ?
C65 C64 H9AA 119.7 . . ?
C63 C64 H9AA 119.7 . . ?
C38 C33 S5 120.6(2) . . ?
C38 C33 C34 119.6(3) . . ?
C34 C33 S5 119.8(2) . . ?
C37 C36 H0BA 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C35 C36 H0BA 120.2 . . ?
C33 C34 H1BA 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H1BA 119.9 . . ?
C36 C35 H2BA 119.8 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H2BA 119.8 . . ?
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 C73 1.767(2) . ?
S10 C70 1.772(2) . ?
S9 C71 1.770(2) . ?
S9 C72 1.772(2) . ?
S4 C26 1.771(2) . ?
S4 C27 1.761(2) . ?
S2 C7 1.769(2) . ?
S2 C00Y 1.765(2) . ?
S1 C013 1.772(3) . ?
S1 C6 1.774(2) . ?
S3 C25 1.772(2) . ?
S3 C32 1.774(3) . ?
S8 C59 1.773(2) . ?
S8 C61 1.767(2) . ?
S12 C93 1.773(2) . ?
S12 C94 1.771(3) . ?
S7 C58 1.767(2) . ?
S7 C60 1.766(3) . ?
S11 C92 1.771(2) . ?
S11 C99 1.771(3) . ?
S6 C40 1.775(2) . ?
S6 C38 1.769(3) . ?
S5 C39 1.771(3) . ?
S5 C33 1.771(3) . ?
C73 C72 1.400(3) . ?
C73 C74 1.405(3) . ?
C71 C70 1.398(3) . ?
C71 C66 1.401(3) . ?
C72 C77 1.394(3) . ?
C11 C8 1.502(3) . ?
C11 C20 1.433(3) . ?
C11 C12 1.375(3) . ?
C93 C92 1.395(3) . ?
C93 C88 1.407(3) . ?
C58 C59 1.399(3) . ?
C58 C57 1.390(3) . ?
C70 C69 1.397(3) . ?
C92 C91 1.394(3) . ?
C74 C78 1.504(3) . ?
C74 C75 1.395(3) . ?
C78 C87 1.437(3) . ?
C78 C79 1.382(3) . ?
C54 C55 1.392(3) . ?
C54 C59 1.401(3) . ?
C54 C53 1.497(3) . ?
C8 C7 1.406(3) . ?
C8 C9 1.391(3) . ?
C75 H 0.9500 . ?
C75 C76 1.385(3) . ?
C7 C6 1.401(3) . ?
C25 C26 1.401(3) . ?
C25 C24 1.394(3) . ?
C21 C19 1.504(3) . ?
C21 C26 1.403(3) . ?
C21 C22 1.389(3) . ?
C55 HA 0.9500 . ?
C55 C56 1.385(3) . ?
C94 C95 1.396(3) . ?
C94 C99 1.395(3) . ?
C87 C86 1.434(3) . ?
C87 C82 1.432(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(3) . ?
C00Y C013 1.398(3) . ?
C00Y C4 1.396(3) . ?
C19 C20 1.430(3) . ?
C19 C18 1.376(3) . ?
C15 C20 1.440(3) . ?
C15 C14 1.412(3) . ?
C15 C16 1.416(3) . ?
C013 C1 1.396(3) . ?
C6 C5 1.386(3) . ?
C57 HB 0.9500 . ?
C57 C56 1.386(3) . ?
C88 C89 1.389(3) . ?
C88 C86 1.501(3) . ?
C27 C32 1.397(3) . ?
C27 C28 1.400(3) . ?
C53 C024 1.435(3) . ?
C53 C52 1.372(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.362(3) . ?
C89 HC 0.9500 . ?
C89 C90 1.387(3) . ?
C56 HD 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.397(3) . ?
C31 C30 1.380(4) . ?
C95 HE 0.9500 . ?
C95 C96 1.389(4) . ?
C69 HF 0.9500 . ?
C69 C68 1.382(3) . ?
C99 C98 1.395(3) . ?
C77 HG 0.9500 . ?
C77 C76 1.379(3) . ?
C86 C85 1.377(3) . ?
C41 C45 1.502(3) . ?
C41 C40 1.406(3) . ?
C41 C42 1.398(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C5 1.387(3) . ?
C45 C46 1.377(3) . ?
C45 C024 1.440(3) . ?
C90 HH 0.9500 . ?
C90 C91 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(3) . ?
C80 HI 0.9500 . ?
C80 C79 1.405(3) . ?
C80 C81 1.364(3) . ?
C76 HJ 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.412(3) . ?
C79 HK 0.9500 . ?
C66 HL 0.9500 . ?
C66 C67 1.387(3) . ?
C91 HM 0.9500 . ?
C23 H23 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C12 H12 0.9500 . ?
C82 C81 1.423(3) . ?
C82 C83 1.418(3) . ?
C40 C39 1.404(3) . ?
C46 HN 0.9500 . ?
C46 C47 1.411(3) . ?
C85 HO 0.9500 . ?
C85 C84 1.408(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(3) . ?
C5 H5 0.9500 . ?
C024 C49 1.435(3) . ?
C47 HP 0.9500 . ?
C47 C48 1.353(4) . ?
C67 HQ 0.9500 . ?
C67 C68 1.389(3) . ?
C49 C48 1.413(3) . ?
C49 C50 1.425(3) . ?
C97 HR 0.9500 . ?
C97 C96 1.386(4) . ?
C97 C98 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.358(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C81 HS 0.9500 . ?
C61 C62 1.398(4) . ?
C61 C60 1.399(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.411(3) . ?
C48 HT 0.9500 . ?
C84 HU 0.9500 . ?
C84 C83 1.366(4) . ?
C68 HV 0.9500 . ?
C18 H18 0.9500 . ?
C50 HW 0.9500 . ?
C50 C51 1.353(4) . ?
C42 HX 0.9500 . ?
C42 C43 1.392(3) . ?
C96 HY 0.9500 . ?
C52 HZ 0.9500 . ?
C52 C51 1.418(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C51 H0AA 0.9500 . ?
C98 H1AA 0.9500 . ?
C30 H30 0.9500 . ?
C43 H2AA 0.9500 . ?
C43 C44 1.381(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(4) . ?
C62 H3AA 0.9500 . ?
C62 C63 1.386(4) . ?
C38 C37 1.398(4) . ?
C38 C33 1.392(3) . ?
C39 C44 1.385(4) . ?
C44 H4AA 0.9500 . ?
C60 C65 1.399(3) . ?
C83 H5AA 0.9500 . ?
C2 H2 0.9500 . ?
C65 H6AA 0.9500 . ?
C65 C64 1.383(4) . ?
C37 H7AA 0.9500 . ?
C37 C36 1.383(4) . ?
C63 H8AA 0.9500 . ?
C63 C64 1.387(4) . ?
C64 H9AA 0.9500 . ?
C33 C34 1.396(4) . ?
C36 H0BA 0.9500 . ?
C36 C35 1.395(4) . ?
C34 H1BA 0.9500 . ?
C34 C35 1.381(4) . ?
C35 H2BA 0.9500 . ?
