#------------------------------------------------------------------------------
#$Date: 2020-12-31 00:21:33 +0200 (Thu, 31 Dec 2020) $
#$Revision: 260243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518375.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_4518375
loop_
_publ_author_name
'Wu, Hongwei'
'Baryshnikov, Glib V.'
'Kuklin, Artem'
'Minaev, Boris F.'
'Wu, Bin'
'Gu, Long'
'Zhu, Liangliang'
'Ågren, Hans'
'Zhao, Yanli'
_publ_section_title
;
 Multidimensional Structure Conformation of Persulfurated Benzene for
 Highly Efficient Phosphorescence.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c16338
_journal_year                    2020
_chemical_formula_sum            'C44 H34 O2 S6'
_chemical_formula_weight         787.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 104.385(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6819(4)
_cell_length_b                   26.2628(15)
_cell_length_c                   15.7609(8)
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      19.9767
_cell_measurement_theta_min      2.6683
_cell_volume                     3881.9(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1792
_diffrn_reflns_av_unetI/netI     0.1388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38084
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.0723
_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)+(0.0426P)²+0.6252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                4070
_reflns_number_total             8240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c16338_si_019.cif
_cod_data_source_block           zhao257m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4518375
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9072(4) 0.34582(17) 0.7482(3) 0.0406(11) Uani d . . . 1 . .
C C2 0.8232(4) 0.38385(17) 0.6966(3) 0.0403(11) Uani d . . . 1 . .
C C3 0.6734(4) 0.38130(17) 0.6809(3) 0.0404(11) Uani d . . . 1 . .
C C4 0.6075(4) 0.33613(17) 0.6966(3) 0.0423(11) Uani d . . . 1 . .
C C5 0.6935(4) 0.29389(17) 0.7352(3) 0.0437(11) Uani d . . . 1 . .
C C6 0.8402(4) 0.30102(17) 0.7683(3) 0.0430(11) Uani d . . . 1 . .
C C7 1.1312(4) 0.41341(18) 0.8185(3) 0.0422(11) Uani d . . . 1 . .
C C8 1.2561(5) 0.43507(19) 0.8095(3) 0.0498(12) Uani d . . . 1 . .
H H8 1.317062 0.416008 0.782623 0.06 Uiso calc U . R 1 . .
C C9 1.2950(5) 0.48371(19) 0.8384(3) 0.0513(13) Uani d . . . 1 . .
H H9 1.382677 0.497628 0.832499 0.062 Uiso calc U . R 1 . .
C C10 1.2070(5) 0.51186(18) 0.8757(3) 0.0455(11) Uani d . . . 1 . .
C C11 1.0808(5) 0.49112(18) 0.8858(3) 0.0474(12) Uani d . . . 1 . .
H H11 1.019453 0.510796 0.911431 0.057 Uiso calc U . R 1 . .
C C12 1.0440(5) 0.44221(19) 0.8589(3) 0.0487(12) Uani d . . . 1 . .
H H12 0.958655 0.427797 0.86776 0.058 Uiso calc U . R 1 . .
C C13 1.3696(6) 0.5822(2) 0.9096(4) 0.092(2) Uani d . . . 1 . .
H H13A 1.443696 0.562015 0.948992 0.138 Uiso calc U . R 1 . .
H H13B 1.372829 0.617286 0.931154 0.138 Uiso calc U . R 1 . .
H H13C 1.386057 0.582084 0.850667 0.138 Uiso calc U . R 1 . .
C C14 0.8196(4) 0.42475(19) 0.5389(3) 0.0472(12) Uani d . . . 1 . .
C C15 0.7893(6) 0.4681(2) 0.4876(4) 0.0718(16) Uani d . . . 1 . .
H H15 0.811047 0.500859 0.512933 0.086 Uiso calc U . R 1 . .
C C16 0.7270(8) 0.4631(4) 0.3989(5) 0.111(3) Uani d . . . 1 . .
H H16 0.704628 0.492694 0.363583 0.133 Uiso calc U . R 1 . .
C C17 0.6976(8) 0.4166(4) 0.3619(5) 0.117(3) Uani d . . . 1 . .
H H17 0.657071 0.41376 0.300679 0.14 Uiso calc U . R 1 . .
C C18 0.7261(7) 0.3738(3) 0.4122(4) 0.100(2) Uani d . . . 1 . .
H H18 0.702191 0.341272 0.38631 0.12 Uiso calc U . R 1 . .
C C19 0.7898(5) 0.3777(2) 0.5010(3) 0.0606(14) Uani d . . . 1 . .
H H19 0.812843 0.347796 0.535614 0.073 Uiso calc U . R 1 . .
C C20 0.6308(4) 0.47648(18) 0.7354(3) 0.0456(11) Uani d . . . 1 . .
C C21 0.6569(5) 0.4577(2) 0.8205(3) 0.0619(14) Uani d . . . 1 . .
H H21 0.647171 0.422361 0.8306 0.074 Uiso calc U . R 1 . .
C C22 0.6970(6) 0.4911(3) 0.8899(4) 0.0801(18) Uani d . . . 1 . .
H H22 0.715863 0.478064 0.947931 0.096 Uiso calc U . R 1 . .
C C23 0.7103(6) 0.5415(3) 0.8782(5) 0.091(2) Uani d . . . 1 . .
H H23 0.737551 0.563616 0.927269 0.11 Uiso calc U . R 1 . .
C C24 0.6841(6) 0.5605(2) 0.7951(5) 0.085(2) Uani d . . . 1 . .
H H24 0.69187 0.59606 0.786258 0.102 Uiso calc U . R 1 . .
C C25 0.6460(5) 0.5279(2) 0.7228(4) 0.0661(15) Uani d . . . 1 . .
H H25 0.630706 0.541175 0.665119 0.079 Uiso calc U . R 1 . .
C C26 0.3465(4) 0.34972(17) 0.5712(3) 0.0414(11) Uani d . . . 1 . .
C C27 0.3973(5) 0.3313(2) 0.5026(3) 0.0588(14) Uani d . . . 1 . .
H H27 0.481966 0.311498 0.514721 0.071 Uiso calc U . R 1 . .
C C28 0.3269(5) 0.3414(2) 0.4162(3) 0.0687(16) Uani d . . . 1 . .
H H28 0.362537 0.328681 0.369283 0.082 Uiso calc U . R 1 . .
C C29 0.2036(5) 0.37026(19) 0.3999(3) 0.0520(13) Uani d . . . 1 . .
C C30 0.1530(4) 0.38944(18) 0.4664(3) 0.0473(12) Uani d . . . 1 . .
H H30 0.068992 0.409626 0.454058 0.057 Uiso calc U . R 1 . .
C C31 0.2251(4) 0.37932(17) 0.5523(3) 0.0463(12) Uani d . . . 1 . .
H H31 0.190274 0.392957 0.598862 0.056 Uiso calc U . R 1 . .
C C32 0.0141(6) 0.4063(3) 0.2884(4) 0.103(2) Uani d . . . 1 . .
H H32A -0.059879 0.391187 0.313125 0.155 Uiso calc U . R 1 . .
H H32B -0.020083 0.408024 0.22453 0.155 Uiso calc U . R 1 . .
H H32C 0.035789 0.440753 0.31199 0.155 Uiso calc U . R 1 . .
C C33 0.5503(5) 0.21944(17) 0.6290(3) 0.0494(12) Uani d . . . 1 . .
C C34 0.4118(5) 0.1995(2) 0.5999(4) 0.0655(15) Uani d . . . 1 . .
H H34 0.353179 0.195029 0.639521 0.079 Uiso calc U . R 1 . .
C C35 0.3624(6) 0.1867(2) 0.5128(4) 0.0831(19) Uani d . . . 1 . .
H H35 0.269505 0.172667 0.493076 0.1 Uiso calc U . R 1 . .
C C36 0.4431(7) 0.1936(2) 0.4542(4) 0.0811(19) Uani d . . . 1 . .
H H36 0.406008 0.185244 0.394246 0.097 Uiso calc U . R 1 . .
C C37 0.5788(6) 0.2128(2) 0.4828(4) 0.0737(17) Uani d . . . 1 . .
H H37 0.635216 0.217912 0.442128 0.088 Uiso calc U . R 1 . .
C C38 0.6345(5) 0.22475(19) 0.5707(4) 0.0592(14) Uani d . . . 1 . .
H H38 0.729935 0.236509 0.590416 0.071 Uiso calc U . R 1 . .
C C39 0.9695(4) 0.27311(17) 0.9389(3) 0.0400(11) Uani d . . . 1 . .
C C40 0.9343(5) 0.32106(19) 0.9628(3) 0.0532(13) Uani d . . . 1 . .
H H40 0.889158 0.344713 0.919099 0.064 Uiso calc U . R 1 . .
C C41 0.9647(5) 0.3349(2) 1.0508(3) 0.0614(14) Uani d . . . 1 . .
H H41 0.941999 0.368176 1.066555 0.074 Uiso calc U . R 1 . .
C C42 1.0277(5) 0.3006(2) 1.1155(3) 0.0636(15) Uani d . . . 1 . .
H H42 1.047853 0.309795 1.17564 0.076 Uiso calc U . R 1 . .
C C43 1.0602(5) 0.2529(2) 1.0908(4) 0.0653(15) Uani d . . . 1 . .
H H43 1.102588 0.228903 1.134602 0.078 Uiso calc U . R 1 . .
C C44 1.0330(5) 0.23895(19) 1.0035(3) 0.0545(13) Uani d . . . 1 . .
H H44 1.057918 0.20585 0.9881 0.065 Uiso calc U . R 1 . .
O O1 1.2323(3) 0.56057(14) 0.9064(2) 0.0669(10) Uani d . . . 1 . .
O O2 0.1403(4) 0.37568(15) 0.3114(2) 0.0787(11) Uani d . . . 1 . .
S S1 1.09458(12) 0.34945(5) 0.78486(8) 0.0514(3) Uani d . . . 1 . .
S S2 0.90694(12) 0.43316(5) 0.65091(8) 0.0492(3) Uani d . . . 1 . .
S S3 0.56853(12) 0.43602(5) 0.64374(8) 0.0497(3) Uani d . . . 1 . .
S S4 0.42053(11) 0.33090(5) 0.68118(8) 0.0497(3) Uani d . . . 1 . .
S S5 0.61514(14) 0.23353(5) 0.74283(9) 0.0617(4) Uani d . . . 1 . .
S S6 0.94547(13) 0.25167(5) 0.82967(8) 0.0542(4) Uani d . . . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.1(4) ?
C2 C1 S1 . . 123.3(3) ?
C6 C1 S1 . . 117.5(3) ?
C3 C2 C1 . . 119.2(4) ?
C3 C2 S2 . . 121.2(3) ?
C1 C2 S2 . . 119.7(3) ?
C4 C3 C2 . . 120.2(4) ?
C4 C3 S3 . . 119.8(3) ?
C2 C3 S3 . . 119.9(3) ?
C3 C4 C5 . . 119.4(4) ?
C3 C4 S4 . . 122.5(3) ?
C5 C4 S4 . . 117.8(3) ?
C6 C5 C4 . . 119.0(4) ?
C6 C5 S5 . . 120.4(3) ?
C4 C5 S5 . . 120.6(3) ?
C5 C6 C1 . . 120.4(4) ?
C5 C6 S6 . . 119.8(3) ?
C1 C6 S6 . . 119.6(3) ?
C8 C7 C12 . . 118.0(4) ?
C8 C7 S1 . . 118.5(4) ?
C12 C7 S1 . . 123.4(4) ?
C7 C8 C9 . . 121.6(4) ?
C7 C8 H8 . . 119.2 ?
C9 C8 H8 . . 119.2 ?
C10 C9 C8 . . 119.8(4) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 O1 . . 125.6(4) ?
C9 C10 C11 . . 120.0(4) ?
O1 C10 C11 . . 114.4(4) ?
C12 C11 C10 . . 120.2(4) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C7 . . 120.4(4) ?
C11 C12 H12 . . 119.8 ?
C7 C12 H12 . . 119.8 ?
O1 C13 H13A . . 109.5 ?
O1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C19 C14 C15 . . 119.7(5) ?
C19 C14 S2 . . 122.9(4) ?
C15 C14 S2 . . 117.3(4) ?
C14 C15 C16 . . 119.2(6) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
C17 C16 C15 . . 120.9(7) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C16 C17 C18 . . 120.2(7) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C17 C18 C19 . . 120.1(7) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C14 C19 C18 . . 119.9(6) ?
C14 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C25 C20 C21 . . 119.1(5) ?
C25 C20 S3 . . 119.8(4) ?
C21 C20 S3 . . 121.0(4) ?
C22 C21 C20 . . 119.1(6) ?
C22 C21 H21 . . 120.4 ?
C20 C21 H21 . . 120.4 ?
C23 C22 C21 . . 122.2(6) ?
C23 C22 H22 . . 118.9 ?
C21 C22 H22 . . 118.9 ?
C22 C23 C24 . . 119.3(6) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
C23 C24 C25 . . 120.4(6) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C20 C25 C24 . . 119.9(6) ?
C20 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C31 C26 C27 . . 118.6(4) ?
C31 C26 S4 . . 118.9(3) ?
C27 C26 S4 . . 122.1(3) ?
C26 C27 C28 . . 121.2(4) ?
C26 C27 H27 . . 119.4 ?
C28 C27 H27 . . 119.4 ?
C29 C28 C27 . . 118.4(5) ?
C29 C28 H28 . . 120.8 ?
C27 C28 H28 . . 120.8 ?
C30 C29 C28 . . 121.4(4) ?
C30 C29 O2 . . 125.8(4) ?
C28 C29 O2 . . 112.8(4) ?
C29 C30 C31 . . 119.5(4) ?
C29 C30 H30 . . 120.3 ?
C31 C30 H30 . . 120.3 ?
C26 C31 C30 . . 120.9(4) ?
C26 C31 H31 . . 119.6 ?
C30 C31 H31 . . 119.6 ?
O2 C32 H32A . . 109.5 ?
O2 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
O2 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C38 C33 C34 . . 119.6(5) ?
C38 C33 S5 . . 122.0(4) ?
C34 C33 S5 . . 118.3(4) ?
C35 C34 C33 . . 118.9(5) ?
C35 C34 H34 . . 120.6 ?
C33 C34 H34 . . 120.6 ?
C36 C35 C34 . . 121.8(5) ?
C36 C35 H35 . . 119.1 ?
C34 C35 H35 . . 119.1 ?
C35 C36 C37 . . 119.3(6) ?
C35 C36 H36 . . 120.3 ?
C37 C36 H36 . . 120.3 ?
C36 C37 C38 . . 120.8(6) ?
C36 C37 H37 . . 119.6 ?
C38 C37 H37 . . 119.6 ?
C33 C38 C37 . . 119.5(5) ?
C33 C38 H38 . . 120.2 ?
C37 C38 H38 . . 120.2 ?
C40 C39 C44 . . 119.0(4) ?
C40 C39 S6 . . 125.0(3) ?
C44 C39 S6 . . 116.0(4) ?
C39 C40 C41 . . 120.3(5) ?
C39 C40 H40 . . 119.9 ?
C41 C40 H40 . . 119.9 ?
C42 C41 C40 . . 120.7(5) ?
C42 C41 H41 . . 119.7 ?
C40 C41 H41 . . 119.7 ?
C43 C42 C41 . . 118.3(5) ?
C43 C42 H42 . . 120.8 ?
C41 C42 H42 . . 120.8 ?
C42 C43 C44 . . 121.6(5) ?
C42 C43 H43 . . 119.2 ?
C44 C43 H43 . . 119.2 ?
C39 C44 C43 . . 120.1(5) ?
C39 C44 H44 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C10 O1 C13 . . 117.7(4) ?
C29 O2 C32 . . 116.6(4) ?
C1 S1 C7 . . 105.2(2) ?
C14 S2 C2 . . 99.2(2) ?
C3 S3 C20 . . 99.5(2) ?
C4 S4 C26 . . 105.3(2) ?
C5 S5 C33 . . 99.6(2) ?
C39 S6 C6 . . 102.5(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.411(6) ?
C1 C6 . 1.417(6) ?
C1 S1 . 1.764(4) ?
C2 C3 . 1.411(5) ?
C2 S2 . 1.773(4) ?
C3 C4 . 1.398(6) ?
C3 S3 . 1.773(4) ?
C4 C5 . 1.429(6) ?
C4 S4 . 1.771(4) ?
C5 C6 . 1.399(5) ?
C5 S5 . 1.774(4) ?
C6 S6 . 1.779(4) ?
C7 C8 . 1.375(6) ?
C7 C12 . 1.399(6) ?
C7 S1 . 1.771(5) ?
C8 C9 . 1.377(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.366(6) ?
C9 H9 . 0.95 ?
C10 O1 . 1.368(5) ?
C10 C11 . 1.383(6) ?
C11 C12 . 1.372(6) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 O1 . 1.435(6) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 C19 . 1.372(6) ?
C14 C15 . 1.385(7) ?
C14 S2 . 1.771(5) ?
C15 C16 . 1.384(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.353(10) ?
C16 H16 . 0.95 ?
C17 C18 . 1.363(10) ?
C17 H17 . 0.95 ?
C18 C19 . 1.387(7) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C25 . 1.378(6) ?
C20 C21 . 1.392(6) ?
C20 S3 . 1.773(5) ?
C21 C22 . 1.381(7) ?
C21 H21 . 0.95 ?
C22 C23 . 1.348(9) ?
C22 H22 . 0.95 ?
C23 C24 . 1.366(8) ?
C23 H23 . 0.95 ?
C24 C25 . 1.400(7) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C31 . 1.379(6) ?
C26 C27 . 1.381(6) ?
C26 S4 . 1.774(4) ?
C27 C28 . 1.388(6) ?
C27 H27 . 0.95 ?
C28 C29 . 1.384(6) ?
C28 H28 . 0.95 ?
C29 C30 . 1.358(6) ?
C29 O2 . 1.386(5) ?
C30 C31 . 1.387(6) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 O2 . 1.433(6) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C38 . 1.378(6) ?
C33 C34 . 1.406(6) ?
C33 S5 . 1.786(5) ?
C34 C35 . 1.378(7) ?
C34 H34 . 0.95 ?
C35 C36 . 1.361(8) ?
C35 H35 . 0.95 ?
C36 C37 . 1.374(7) ?
C36 H36 . 0.95 ?
C37 C38 . 1.392(7) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 C40 . 1.382(6) ?
C39 C44 . 1.382(6) ?
C39 S6 . 1.770(4) ?
C40 C41 . 1.392(6) ?
C40 H40 . 0.95 ?
C41 C42 . 1.384(7) ?
C41 H41 . 0.95 ?
C42 C43 . 1.370(7) ?
C42 H42 . 0.95 ?
C43 C44 . 1.384(7) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
