#------------------------------------------------------------------------------
#$Date: 2020-12-31 00:20:44 +0200 (Thu, 31 Dec 2020) $
#$Revision: 260241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518373.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_4518373
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                 104.355(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.686(2)
_cell_length_b                   26.229(4)
_cell_length_c                   15.738(3)
_cell_measurement_reflns_used    2944
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      24.5427
_cell_measurement_theta_min      2.3791
_cell_volume                     3873.5(12)
_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    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1842
_diffrn_reflns_av_unetI/netI     0.1328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34127
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.54
_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    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0834
_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)+(0.1109P)²+0.3164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                3920
_reflns_number_total             7085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c16338_si_017.cif
_cod_data_source_block           zhao258m
_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               4518373
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 0.9080(6) 0.34588(18) 0.7492(3) 0.0329(13) Uani d . . . 1 . .
C C2 0.8409(6) 0.30085(18) 0.7681(3) 0.0356(15) Uani d . . . 1 . .
C C3 0.6941(7) 0.29419(18) 0.7353(3) 0.0384(15) Uani d . . . 1 . .
C C4 0.6075(6) 0.33619(19) 0.6971(3) 0.0352(14) Uani d . . . 1 . .
C C5 0.6747(6) 0.38110(18) 0.6813(3) 0.0332(14) Uani d . . . 1 . .
C C6 0.8239(6) 0.38360(18) 0.6974(3) 0.0341(14) Uani d . . . 1 . .
C C7 1.1310(7) 0.4135(2) 0.8189(4) 0.0385(15) Uani d . . . 1 . .
C C8 1.2574(7) 0.4343(2) 0.8096(4) 0.0449(16) Uani d . . . 1 . .
H H8 1.318 0.414835 0.783094 0.054 Uiso calc U . R 1 . .
C C9 1.2969(7) 0.4835(2) 0.8387(4) 0.0451(16) Uani d . . . 1 . .
H H9 1.384534 0.497495 0.832774 0.054 Uiso calc U . R 1 . .
C C10 1.2073(7) 0.5120(2) 0.8763(4) 0.0400(15) Uani d . . . 1 . .
C C11 1.0808(7) 0.4910(2) 0.8852(4) 0.0447(15) Uani d . . . 1 . .
H H11 1.018789 0.510697 0.910413 0.054 Uiso calc U . R 1 . .
C C12 1.0437(7) 0.4422(2) 0.8582(4) 0.0443(16) Uani d . . . 1 . .
H H12 0.957819 0.427875 0.866373 0.053 Uiso calc U . R 1 . .
C C13 1.3701(9) 0.5825(3) 0.9087(6) 0.081(3) Uani d . . . 1 . .
H H13A 1.444631 0.560032 0.942439 0.122 Uiso calc U . R 1 . .
H H13B 1.3779 0.616115 0.936779 0.122 Uiso calc U . R 1 . .
H H13C 1.381661 0.586067 0.848882 0.122 Uiso calc U . R 1 . .
C C14 0.9696(6) 0.27330(19) 0.9392(3) 0.0367(14) Uani d . . . 1 . .
C C15 0.9354(7) 0.3213(2) 0.9639(4) 0.0448(16) Uani d . . . 1 . .
H H15 0.891362 0.34534 0.920393 0.054 Uiso calc U . R 1 . .
C C16 0.9649(8) 0.3346(2) 1.0515(4) 0.0536(18) Uani d . . . 1 . .
H H16 0.942044 0.367899 1.067351 0.064 Uiso calc U . R 1 . .
C C17 1.0267(8) 0.3006(3) 1.1164(4) 0.0572(19) Uani d . . . 1 . .
H H17 1.044808 0.309866 1.176489 0.069 Uiso calc U . R 1 . .
C C18 1.0616(7) 0.2529(3) 1.0922(4) 0.0567(19) Uani d . . . 1 . .
H H18 1.10561 0.229085 1.136157 0.068 Uiso calc U . R 1 . .
C C19 1.0338(7) 0.2390(2) 1.0051(4) 0.0460(16) Uani d . . . 1 . .
H H19 1.058413 0.205777 0.989674 0.055 Uiso calc U . R 1 . .
C C20 0.5515(7) 0.2191(2) 0.6301(4) 0.0421(16) Uani d . . . 1 . .
C C21 0.6338(8) 0.2252(2) 0.5708(4) 0.0499(18) Uani d . . . 1 . .
H H21 0.728141 0.238041 0.590119 0.06 Uiso calc U . R 1 . .
C C22 0.5798(9) 0.2129(2) 0.4828(5) 0.064(2) Uani d . . . 1 . .
H H22 0.636317 0.217856 0.442065 0.077 Uiso calc U . R 1 . .
C C23 0.4431(10) 0.1933(3) 0.4550(5) 0.075(3) Uani d . . . 1 . .
H H23 0.40605 0.184278 0.395189 0.09 Uiso calc U . R 1 . .
C C24 0.3640(9) 0.1871(3) 0.5124(6) 0.074(3) Uani d . . . 1 . .
H H24 0.27062 0.173542 0.492333 0.089 Uiso calc U . R 1 . .
C C25 0.4128(8) 0.1998(2) 0.6009(5) 0.0574(19) Uani d . . . 1 . .
H H25 0.35365 0.19557 0.640333 0.069 Uiso calc U . R 1 . .
C C26 0.3479(7) 0.34977(19) 0.5714(4) 0.0373(14) Uani d . . . 1 . .
C C27 0.2250(7) 0.3794(2) 0.5529(4) 0.0411(15) Uani d . . . 1 . .
H H27 0.189893 0.392871 0.599502 0.049 Uiso calc U . R 1 . .
C C28 0.1531(7) 0.3895(2) 0.4661(4) 0.0429(16) Uani d . . . 1 . .
H H28 0.06942 0.409943 0.453639 0.051 Uiso calc U . R 1 . .
C C29 0.2034(8) 0.3701(2) 0.3998(4) 0.0465(17) Uani d . . . 1 . .
C C30 0.3267(8) 0.3409(3) 0.4177(4) 0.062(2) Uani d . . . 1 . .
H H30 0.362199 0.327935 0.370959 0.074 Uiso calc U . R 1 . .
C C31 0.3973(7) 0.3309(2) 0.5028(4) 0.0533(18) Uani d . . . 1 . .
H H31 0.481307 0.310653 0.514548 0.064 Uiso calc U . R 1 . .
C C32 0.0148(9) 0.4068(3) 0.2884(5) 0.091(3) Uani d . . . 1 . .
H H32A -0.062692 0.390469 0.30813 0.136 Uiso calc U . R 1 . .
H H32B -0.013798 0.411299 0.224571 0.136 Uiso calc U . R 1 . .
H H32C 0.035619 0.440175 0.316702 0.136 Uiso calc U . R 1 . .
C C33 0.6313(7) 0.4763(2) 0.7367(4) 0.0426(15) Uani d . . . 1 . .
C C34 0.6474(8) 0.5279(2) 0.7233(5) 0.060(2) Uani d . . . 1 . .
H H34 0.633153 0.541045 0.665507 0.072 Uiso calc U . R 1 . .
C C35 0.6853(9) 0.5607(3) 0.7962(6) 0.078(3) Uani d . . . 1 . .
H H35 0.691087 0.59642 0.78793 0.094 Uiso calc U . R 1 . .
C C36 0.7137(9) 0.5407(4) 0.8792(6) 0.082(3) Uani d . . . 1 . .
H H36 0.744891 0.562513 0.928401 0.098 Uiso calc U . R 1 . .
C C37 0.6981(9) 0.4906(3) 0.8919(5) 0.073(2) Uani d . . . 1 . .
H H37 0.71481 0.477515 0.949832 0.087 Uiso calc U . R 1 . .
C C38 0.6580(7) 0.4581(3) 0.8214(4) 0.0529(17) Uani d . . . 1 . .
H H38 0.648646 0.422652 0.83125 0.064 Uiso calc U . R 1 . .
C C39 0.8211(7) 0.4254(2) 0.5394(4) 0.0425(15) Uani d . . . 1 . .
C C40 0.7877(9) 0.4680(3) 0.4873(4) 0.068(2) Uani d . . . 1 . .
H H40 0.807196 0.500922 0.512516 0.082 Uiso calc U . R 1 . .
C C41 0.7265(12) 0.4633(4) 0.3991(5) 0.102(4) Uani d . . . 1 . .
H H41 0.705663 0.493111 0.363939 0.123 Uiso calc U . R 1 . .
C C42 0.6959(12) 0.4176(5) 0.3620(5) 0.116(4) Uani d . . . 1 . .
H H42 0.653595 0.415013 0.300875 0.139 Uiso calc U . R 1 . .
C C43 0.7257(10) 0.3741(4) 0.4123(5) 0.088(3) Uani d . . . 1 . .
H H43 0.702429 0.34163 0.385891 0.105 Uiso calc U . R 1 . .
C C44 0.7892(8) 0.3774(2) 0.5010(4) 0.0578(19) Uani d . . . 1 . .
H H44 0.810862 0.347386 0.535557 0.069 Uiso calc U . R 1 . .
O O1 1.2329(5) 0.56109(14) 0.9059(3) 0.0573(13) Uani d . . . 1 . .
O O2 0.1387(6) 0.37563(18) 0.3111(3) 0.0664(14) Uani d . . . 1 . .
S S1 1.09537(18) 0.34921(5) 0.78508(10) 0.0458(5) Uani d . . . 1 . .
S S2 0.94601(19) 0.25148(5) 0.82988(10) 0.0473(5) Uani d . . . 1 . .
S S3 0.6155(2) 0.23331(6) 0.74298(11) 0.0550(5) Uani d . . . 1 . .
S S4 0.42118(18) 0.33076(6) 0.68152(10) 0.0437(4) Uani d . . . 1 . .
S S5 0.56896(18) 0.43604(5) 0.64395(9) 0.0434(4) Uani d . . . 1 . .
S S6 0.90732(18) 0.43298(5) 0.65103(9) 0.0439(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
C6 C1 C2 . . 118.6(5) ?
C6 C1 S1 . . 123.6(4) ?
C2 C1 S1 . . 117.6(4) ?
C3 C2 C1 . . 120.3(4) ?
C3 C2 S2 . . 120.2(4) ?
C1 C2 S2 . . 119.5(4) ?
C2 C3 C4 . . 119.9(5) ?
C2 C3 S3 . . 119.9(4) ?
C4 C3 S3 . . 120.2(4) ?
C5 C4 C3 . . 118.4(5) ?
C5 C4 S4 . . 123.3(4) ?
C3 C4 S4 . . 118.1(4) ?
C4 C5 C6 . . 120.7(5) ?
C4 C5 S5 . . 119.0(4) ?
C6 C5 S5 . . 120.2(4) ?
C5 C6 C1 . . 119.6(5) ?
C5 C6 S6 . . 120.8(4) ?
C1 C6 S6 . . 119.6(5) ?
C8 C7 C12 . . 119.1(5) ?
C8 C7 S1 . . 117.1(5) ?
C12 C7 S1 . . 123.6(5) ?
C7 C8 C9 . . 120.8(6) ?
C7 C8 H8 . . 119.6 ?
C9 C8 H8 . . 119.6 ?
C10 C9 C8 . . 119.3(6) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
O1 C10 C11 . . 115.4(6) ?
O1 C10 C9 . . 124.9(6) ?
C11 C10 C9 . . 119.7(5) ?
C12 C11 C10 . . 120.7(6) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C11 C12 C7 . . 120.3(6) ?
C11 C12 H12 . . 119.9 ?
C7 C12 H12 . . 119.9 ?
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 ?
C15 C14 C19 . . 118.2(5) ?
C15 C14 S2 . . 125.8(4) ?
C19 C14 S2 . . 116.0(4) ?
C16 C15 C14 . . 120.3(5) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C17 C16 C15 . . 121.5(6) ?
C17 C16 H16 . . 119.3 ?
C15 C16 H16 . . 119.3 ?
C18 C17 C16 . . 118.5(6) ?
C18 C17 H17 . . 120.8 ?
C16 C17 H17 . . 120.8 ?
C17 C18 C19 . . 121.0(5) ?
C17 C18 H18 . . 119.5 ?
C19 C18 H18 . . 119.5 ?
C18 C19 C14 . . 120.6(6) ?
C18 C19 H19 . . 119.7 ?
C14 C19 H19 . . 119.7 ?
C21 C20 C25 . . 119.3(6) ?
C21 C20 S3 . . 122.5(5) ?
C25 C20 S3 . . 118.3(6) ?
C20 C21 C22 . . 120.5(7) ?
C20 C21 H21 . . 119.7 ?
C22 C21 H21 . . 119.7 ?
C23 C22 C21 . . 119.7(8) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C24 C23 C22 . . 119.7(7) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 122.6(8) ?
C23 C24 H24 . . 118.7 ?
C25 C24 H24 . . 118.7 ?
C24 C25 C20 . . 118.2(8) ?
C24 C25 H25 . . 120.9 ?
C20 C25 H25 . . 120.9 ?
C31 C26 C27 . . 118.9(5) ?
C31 C26 S4 . . 122.1(5) ?
C27 C26 S4 . . 118.4(5) ?
C26 C27 C28 . . 120.3(6) ?
C26 C27 H27 . . 119.8 ?
C28 C27 H27 . . 119.8 ?
C29 C28 C27 . . 119.6(6) ?
C29 C28 H28 . . 120.2 ?
C27 C28 H28 . . 120.2 ?
C28 C29 C30 . . 120.4(5) ?
C28 C29 O2 . . 125.1(6) ?
C30 C29 O2 . . 114.5(6) ?
C31 C30 C29 . . 120.2(7) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C30 C31 C26 . . 120.7(6) ?
C30 C31 H31 . . 119.7 ?
C26 C31 H31 . . 119.7 ?
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 . . 119.0(6) ?
C38 C33 S5 . . 122.1(5) ?
C34 C33 S5 . . 118.9(5) ?
C33 C34 C35 . . 119.3(7) ?
C33 C34 H34 . . 120.4 ?
C35 C34 H34 . . 120.4 ?
C36 C35 C34 . . 119.6(7) ?
C36 C35 H35 . . 120.2 ?
C34 C35 H35 . . 120.2 ?
C37 C36 C35 . . 120.8(7) ?
C37 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
C36 C37 C38 . . 120.4(8) ?
C36 C37 H37 . . 119.8 ?
C38 C37 H37 . . 119.8 ?
C37 C38 C33 . . 120.8(7) ?
C37 C38 H38 . . 119.6 ?
C33 C38 H38 . . 119.6 ?
C40 C39 C44 . . 118.7(6) ?
C40 C39 S6 . . 119.1(5) ?
C44 C39 S6 . . 122.2(4) ?
C41 C40 C39 . . 120.6(7) ?
C41 C40 H40 . . 119.7 ?
C39 C40 H40 . . 119.7 ?
C42 C41 C40 . . 121.1(8) ?
C42 C41 H41 . . 119.5 ?
C40 C41 H41 . . 119.5 ?
C41 C42 C43 . . 120.0(8) ?
C41 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C42 C43 C44 . . 120.4(8) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C43 C44 C39 . . 119.2(7) ?
C43 C44 H44 . . 120.4 ?
C39 C44 H44 . . 120.4 ?
C10 O1 C13 . . 117.8(6) ?
C29 O2 C32 . . 117.1(6) ?
C1 S1 C7 . . 104.5(3) ?
C14 S2 C2 . . 102.4(2) ?
C20 S3 C3 . . 99.8(3) ?
C4 S4 C26 . . 105.1(3) ?
C33 S5 C5 . . 99.2(2) ?
C39 S6 C6 . . 100.1(3) ?
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 C6 . 1.406(7) ?
C1 C2 . 1.415(7) ?
C1 S1 . 1.764(6) ?
C2 C3 . 1.399(8) ?
C2 S2 . 1.779(5) ?
C3 C4 . 1.424(7) ?
C3 S3 . 1.786(5) ?
C4 C5 . 1.398(7) ?
C4 S4 . 1.766(6) ?
C5 C6 . 1.405(8) ?
C5 S5 . 1.781(5) ?
C6 S6 . 1.777(6) ?
C7 C8 . 1.381(9) ?
C7 C12 . 1.386(9) ?
C7 S1 . 1.776(5) ?
C8 C9 . 1.391(8) ?
C8 H8 . 0.95 ?
C9 C10 . 1.383(9) ?
C9 H9 . 0.95 ?
C10 O1 . 1.372(6) ?
C10 C11 . 1.382(9) ?
C11 C12 . 1.369(8) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 O1 . 1.434(9) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 C15 . 1.383(7) ?
C14 C19 . 1.397(7) ?
C14 S2 . 1.774(6) ?
C15 C16 . 1.382(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.375(9) ?
C16 H16 . 0.95 ?
C17 C18 . 1.375(9) ?
C17 H17 . 0.95 ?
C18 C19 . 1.380(8) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.380(9) ?
C20 C25 . 1.401(9) ?
C20 S3 . 1.771(6) ?
C21 C22 . 1.391(9) ?
C21 H21 . 0.95 ?
C22 C23 . 1.386(11) ?
C22 H22 . 0.95 ?
C23 C24 . 1.332(12) ?
C23 H23 . 0.95 ?
C24 C25 . 1.396(10) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C31 . 1.378(9) ?
C26 C27 . 1.391(8) ?
C26 S4 . 1.774(5) ?
C27 C28 . 1.395(8) ?
C27 H27 . 0.95 ?
C28 C29 . 1.357(9) ?
C28 H28 . 0.95 ?
C29 C30 . 1.386(9) ?
C29 O2 . 1.388(7) ?
C30 C31 . 1.369(8) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 O2 . 1.423(8) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C38 . 1.379(8) ?
C33 C34 . 1.385(8) ?
C33 S5 . 1.781(5) ?
C34 C35 . 1.408(9) ?
C34 H34 . 0.95 ?
C35 C36 . 1.371(11) ?
C35 H35 . 0.95 ?
C36 C37 . 1.343(11) ?
C36 H36 . 0.95 ?
C37 C38 . 1.376(9) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 C40 . 1.376(8) ?
C39 C44 . 1.398(8) ?
C39 S6 . 1.760(6) ?
C40 C41 . 1.372(10) ?
C40 H40 . 0.95 ?
C41 C42 . 1.335(13) ?
C41 H41 . 0.95 ?
C42 C43 . 1.378(13) ?
C42 H42 . 0.95 ?
C43 C44 . 1.382(9) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
