#------------------------------------------------------------------------------
#$Date: 2020-12-31 00:18:17 +0200 (Thu, 31 Dec 2020) $
#$Revision: 260236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518368.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_4518368
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            'C48 H42 O6 S6'
_chemical_formula_weight         907.17
_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
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 100.2427(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6434(3)
_cell_length_b                   20.2180(9)
_cell_length_c                   22.2376(9)
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.3373
_cell_measurement_theta_min      2.9441
_cell_volume                     4266.6(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_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0891
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33441
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.84
_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    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+1.5709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                6215
_reflns_number_total             8682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c16338_si_005.cif
_cod_data_source_block           zhao159m
_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               4518368
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_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 0.4368(3) 0.07278(14) 0.13324(13) 0.0146(6) Uani d . . . 1 . .
C C2 0.2936(3) 0.09026(14) 0.12306(13) 0.0135(6) Uani d . . . 1 . .
C C3 0.2325(3) 0.11439(14) 0.17139(13) 0.0131(6) Uani d . . . 1 . .
C C4 0.3132(3) 0.11729(14) 0.23103(12) 0.0136(6) Uani d . . . 1 . .
C C5 0.4603(3) 0.10828(14) 0.23928(13) 0.0150(6) Uani d . . . 1 . .
C C6 0.5209(3) 0.08270(14) 0.19090(13) 0.0147(6) Uani d . . . 1 . .
C C7 0.6227(3) 0.10618(14) 0.05657(12) 0.0144(6) Uani d . . . 1 . .
C C8 0.6082(3) 0.17090(15) 0.07427(13) 0.0184(7) Uani d . . . 1 . .
H H8 0.536831 0.181979 0.097008 0.022 Uiso calc U . R 1 . .
C C9 0.6972(3) 0.22022(15) 0.05911(13) 0.0192(7) Uani d . . . 1 . .
H H9 0.688819 0.264406 0.072537 0.023 Uiso calc U . R 1 . .
C C10 0.7979(3) 0.20403(15) 0.02428(13) 0.0183(7) Uani d . . . 1 . .
C C11 0.8115(3) 0.13914(16) 0.00585(14) 0.0213(7) Uani d . . . 1 . .
H H11 0.880838 0.128362 -0.018036 0.026 Uiso calc U . R 1 . .
C C12 0.7255(3) 0.09014(15) 0.02189(13) 0.0178(6) Uani d . . . 1 . .
H H12 0.736031 0.045742 0.009447 0.021 Uiso calc U . R 1 . .
C C13 0.9096(3) 0.30883(15) 0.03900(15) 0.0246(7) Uani d . . . 1 . .
H H13A 0.82144 0.334021 0.033224 0.037 Uiso calc U . R 1 . .
H H13B 0.982633 0.335032 0.024525 0.037 Uiso calc U . R 1 . .
H H13C 0.939561 0.298798 0.082489 0.037 Uiso calc U . R 1 . .
C C14 0.2410(3) 0.14695(14) 0.01000(13) 0.0154(6) Uani d . . . 1 . .
C C15 0.2138(3) 0.21035(14) 0.02826(13) 0.0169(6) Uani d . . . 1 . .
H H15 0.164641 0.216568 0.061272 0.02 Uiso calc U . R 1 . .
C C16 0.2574(3) 0.26460(14) -0.00108(13) 0.0175(6) Uani d . . . 1 . .
H H16 0.240563 0.307962 0.012435 0.021 Uiso calc U . R 1 . .
C C17 0.3259(3) 0.25577(15) -0.05042(13) 0.0180(6) Uani d . . . 1 . .
C C18 0.3504(3) 0.19225(15) -0.07004(13) 0.0184(7) Uani d . . . 1 . .
H H18 0.395489 0.186088 -0.104293 0.022 Uiso calc U . R 1 . .
C C19 0.3089(3) 0.13777(15) -0.03952(13) 0.0174(6) Uani d . . . 1 . .
H H19 0.326898 0.094327 -0.052479 0.021 Uiso calc U . R 1 . .
C C20 0.4306(3) 0.30632(16) -0.12861(14) 0.0247(7) Uani d . . . 1 . .
H H20A 0.517894 0.280915 -0.117383 0.037 Uiso calc U . R 1 . .
H H20B 0.452507 0.350379 -0.142719 0.037 Uiso calc U . R 1 . .
H H20C 0.36744 0.283349 -0.161416 0.037 Uiso calc U . R 1 . .
C C21 0.0811(3) 0.22295(15) 0.19298(12) 0.0161(6) Uani d . . . 1 . .
C C22 -0.0221(3) 0.24576(14) 0.22437(13) 0.0163(6) Uani d . . . 1 . .
H H22 -0.105347 0.220548 0.223998 0.02 Uiso calc U . R 1 . .
C C23 -0.0042(3) 0.30506(15) 0.25619(13) 0.0185(7) Uani d . . . 1 . .
H H23 -0.075425 0.320591 0.277175 0.022 Uiso calc U . R 1 . .
C C24 0.1184(3) 0.34175(14) 0.25732(13) 0.0176(6) Uani d . . . 1 . .
C C25 0.2186(3) 0.32044(14) 0.22359(13) 0.0173(6) Uani d . . . 1 . .
H H25 0.300313 0.346403 0.222785 0.021 Uiso calc U . R 1 . .
C C26 0.1999(3) 0.26223(15) 0.19152(13) 0.0175(6) Uani d . . . 1 . .
H H26 0.268196 0.248472 0.168145 0.021 Uiso calc U . R 1 . .
C C27 0.0927(3) 0.40378(16) 0.34580(15) 0.0276(8) Uani d . . . 1 . .
H H27A -0.008759 0.412412 0.33584 0.041 Uiso calc U . R 1 . .
H H27B 0.139282 0.44006 0.370836 0.041 Uiso calc U . R 1 . .
H H27C 0.109227 0.362173 0.368552 0.041 Uiso calc U . R 1 . .
C C28 0.2752(3) 0.07400(14) 0.34677(13) 0.0152(6) Uani d . . . 1 . .
C C29 0.2989(3) 0.00854(14) 0.33210(13) 0.0163(6) Uani d . . . 1 . .
H H29 0.298897 -0.00371 0.290854 0.02 Uiso calc U . R 1 . .
C C30 0.3224(3) -0.03843(14) 0.37769(13) 0.0156(6) Uani d . . . 1 . .
H H30 0.341994 -0.082805 0.367894 0.019 Uiso calc U . R 1 . .
C C31 0.3177(3) -0.02139(14) 0.43819(12) 0.0133(6) Uani d . . . 1 . .
C C32 0.2918(3) 0.04333(15) 0.45304(13) 0.0179(6) Uani d . . . 1 . .
H H32 0.286809 0.05511 0.493963 0.021 Uiso calc U . R 1 . .
C C33 0.2731(3) 0.09085(15) 0.40716(13) 0.0165(6) Uani d . . . 1 . .
H H33 0.258688 0.135676 0.417279 0.02 Uiso calc U . R 1 . .
C C34 0.3337(3) -0.05736(15) 0.54190(13) 0.0199(7) Uani d . . . 1 . .
H H34A 0.406101 -0.024471 0.557166 0.03 Uiso calc U . R 1 . .
H H34B 0.350669 -0.097706 0.566532 0.03 Uiso calc U . R 1 . .
H H34C 0.240561 -0.03957 0.544722 0.03 Uiso calc U . R 1 . .
C C35 0.5482(3) 0.21724(14) 0.30819(13) 0.0168(6) Uani d . . . 1 . .
C C36 0.4975(3) 0.24884(15) 0.35534(13) 0.0189(7) Uani d . . . 1 . .
H H36 0.462511 0.223209 0.385181 0.023 Uiso calc U . R 1 . .
C C37 0.4973(3) 0.31725(15) 0.35947(14) 0.0214(7) Uani d . . . 1 . .
H H37 0.462235 0.338174 0.391969 0.026 Uiso calc U . R 1 . .
C C38 0.5483(3) 0.35515(15) 0.31619(15) 0.0225(7) Uani d . . . 1 . .
C C39 0.5972(3) 0.32368(16) 0.26767(14) 0.0233(7) Uani d . . . 1 . .
H H39 0.630223 0.349337 0.237326 0.028 Uiso calc U . R 1 . .
C C40 0.5973(3) 0.25564(16) 0.26402(14) 0.0211(7) Uani d . . . 1 . .
H H40 0.630982 0.234629 0.231224 0.025 Uiso calc U . R 1 . .
C C41 0.5076(4) 0.45737(17) 0.36375(17) 0.0368(9) Uani d . . . 1 . .
H H41A 0.406229 0.449874 0.360888 0.055 Uiso calc U . R 1 . .
H H41B 0.525323 0.504754 0.359753 0.055 Uiso calc U . R 1 . .
H H41C 0.557554 0.44163 0.403422 0.055 Uiso calc U . R 1 . .
C C42 0.7445(3) 0.01802(15) 0.26534(13) 0.0162(6) Uani d . . . 1 . .
C C43 0.6482(3) -0.02463(15) 0.28528(13) 0.0186(7) Uani d . . . 1 . .
H H43 0.554123 -0.026982 0.263628 0.022 Uiso calc U . R 1 . .
C C44 0.6895(3) -0.06317(15) 0.33615(13) 0.0185(6) Uani d . . . 1 . .
H H44 0.623265 -0.091654 0.349916 0.022 Uiso calc U . R 1 . .
C C45 0.8276(3) -0.06079(14) 0.36770(13) 0.0163(6) Uani d . . . 1 . .
C C46 0.9244(3) -0.01914(15) 0.34755(13) 0.0183(7) Uani d . . . 1 . .
H H46 1.019011 -0.01759 0.368723 0.022 Uiso calc U . R 1 . .
C C47 0.8827(3) 0.02008(14) 0.29659(13) 0.0166(6) Uani d . . . 1 . .
H H47 0.948856 0.048612 0.282876 0.02 Uiso calc U . R 1 . .
C C48 0.9969(3) -0.10022(19) 0.45144(16) 0.0357(9) Uani d . . . 1 . .
H H48A 1.061391 -0.115665 0.424993 0.053 Uiso calc U . R 1 . .
H H48B 1.003726 -0.129448 0.487002 0.053 Uiso calc U . R 1 . .
H H48C 1.022298 -0.055058 0.465158 0.053 Uiso calc U . R 1 . .
O O1 0.8883(2) 0.24892(10) 0.00535(10) 0.0257(5) Uani d . . . 1 . .
O O2 0.3636(2) 0.31256(10) -0.07683(9) 0.0210(5) Uani d . . . 1 . .
O O3 0.1491(2) 0.39896(10) 0.29038(10) 0.0229(5) Uani d . . . 1 . .
O O4 0.3393(2) -0.07250(10) 0.47928(9) 0.0181(4) Uani d . . . 1 . .
O O5 0.5565(2) 0.42226(11) 0.31607(11) 0.0341(6) Uani d . . . 1 . .
O O6 0.8562(2) -0.10095(11) 0.41823(10) 0.0250(5) Uani d . . . 1 . .
S S1 0.51055(7) 0.04064(4) 0.07170(3) 0.01579(16) Uani d . . . 1 . .
S S2 0.18571(7) 0.07808(4) 0.05009(3) 0.01577(16) Uani d . . . 1 . .
S S3 0.05684(7) 0.14470(4) 0.15582(3) 0.01643(17) Uani d . . . 1 . .
S S4 0.22507(7) 0.13770(4) 0.29211(3) 0.01629(16) Uani d . . . 1 . .
S S5 0.56959(7) 0.13001(4) 0.30963(3) 0.01770(17) Uani d . . . 1 . .
S S6 0.70443(7) 0.06737(4) 0.19850(3) 0.02118(18) 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 . . 120.2(2) ?
C2 C1 S1 . . 119.0(2) ?
C6 C1 S1 . . 120.7(2) ?
C3 C2 C1 . . 120.0(3) ?
C3 C2 S2 . . 119.3(2) ?
C1 C2 S2 . . 120.7(2) ?
C2 C3 C4 . . 119.8(2) ?
C2 C3 S3 . . 119.1(2) ?
C4 C3 S3 . . 121.0(2) ?
C5 C4 C3 . . 119.3(2) ?
C5 C4 S4 . . 122.6(2) ?
C3 C4 S4 . . 117.98(19) ?
C4 C5 C6 . . 119.5(3) ?
C4 C5 S5 . . 120.5(2) ?
C6 C5 S5 . . 120.0(2) ?
C1 C6 C5 . . 119.9(2) ?
C1 C6 S6 . . 117.8(2) ?
C5 C6 S6 . . 122.2(2) ?
C8 C7 C12 . . 119.7(3) ?
C8 C7 S1 . . 123.8(2) ?
C12 C7 S1 . . 116.5(2) ?
C7 C8 C9 . . 120.7(3) ?
C10 C9 C8 . . 119.3(3) ?
O1 C10 C9 . . 124.1(3) ?
O1 C10 C11 . . 115.8(2) ?
C9 C10 C11 . . 120.1(3) ?
C12 C11 C10 . . 120.6(3) ?
C11 C12 C7 . . 119.6(3) ?
C15 C14 C19 . . 119.8(3) ?
C15 C14 S2 . . 119.1(2) ?
C19 C14 S2 . . 121.1(2) ?
C16 C15 C14 . . 120.5(3) ?
C15 C16 C17 . . 119.9(3) ?
O2 C17 C16 . . 115.6(3) ?
O2 C17 C18 . . 124.6(3) ?
C16 C17 C18 . . 119.9(3) ?
C19 C18 C17 . . 120.0(3) ?
C18 C19 C14 . . 119.9(3) ?
C22 C21 C26 . . 119.0(3) ?
C22 C21 S3 . . 118.7(2) ?
C26 C21 S3 . . 122.3(2) ?
C23 C22 C21 . . 120.5(3) ?
C22 C23 C24 . . 119.9(3) ?
O3 C24 C25 . . 116.4(2) ?
O3 C24 C23 . . 124.0(3) ?
C25 C24 C23 . . 119.6(3) ?
C26 C25 C24 . . 120.4(3) ?
C25 C26 C21 . . 120.5(3) ?
C33 C28 C29 . . 119.4(3) ?
C33 C28 S4 . . 115.7(2) ?
C29 C28 S4 . . 124.4(2) ?
C30 C29 C28 . . 119.7(3) ?
C29 C30 C31 . . 120.6(3) ?
O4 C31 C32 . . 124.5(3) ?
O4 C31 C30 . . 115.4(2) ?
C32 C31 C30 . . 120.1(3) ?
C31 C32 C33 . . 118.9(3) ?
C28 C33 C32 . . 121.2(3) ?
C36 C35 C40 . . 118.9(3) ?
C36 C35 S5 . . 119.9(2) ?
C40 C35 S5 . . 120.7(2) ?
C37 C36 C35 . . 120.9(3) ?
C36 C37 C38 . . 120.0(3) ?
O5 C38 C37 . . 125.5(3) ?
O5 C38 C39 . . 115.0(3) ?
C37 C38 C39 . . 119.5(3) ?
C40 C39 C38 . . 120.1(3) ?
C39 C40 C35 . . 120.6(3) ?
C47 C42 C43 . . 119.5(3) ?
C47 C42 S6 . . 116.7(2) ?
C43 C42 S6 . . 123.7(2) ?
C44 C43 C42 . . 120.0(3) ?
C43 C44 C45 . . 120.4(3) ?
O6 C45 C46 . . 125.0(3) ?
O6 C45 C44 . . 115.2(2) ?
C46 C45 C44 . . 119.7(3) ?
C47 C46 C45 . . 119.8(3) ?
C46 C47 C42 . . 120.4(3) ?
C10 O1 C13 . . 116.2(2) ?
C17 O2 C20 . . 117.8(2) ?
C24 O3 C27 . . 116.0(2) ?
C31 O4 C34 . . 117.3(2) ?
C38 O5 C41 . . 117.9(3) ?
C45 O6 C48 . . 116.9(2) ?
C1 S1 C7 . . 102.32(13) ?
C2 S2 C14 . . 99.74(13) ?
C3 S3 C21 . . 100.02(13) ?
C4 S4 C28 . . 104.24(13) ?
C35 S5 C5 . . 100.40(13) ?
C6 S6 C42 . . 104.06(13) ?
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 . 1.404(4) ?
C1 C6 . 1.404(4) ?
C1 S1 . 1.774(3) ?
C2 C3 . 1.402(4) ?
C2 S2 . 1.782(3) ?
C3 C4 . 1.414(4) ?
C3 S3 . 1.777(3) ?
C4 C5 . 1.410(4) ?
C4 S4 . 1.774(3) ?
C5 C6 . 1.411(4) ?
C5 S5 . 1.779(3) ?
C6 S6 . 1.775(3) ?
C7 C8 . 1.381(4) ?
C7 C12 . 1.398(4) ?
C7 S1 . 1.780(3) ?
C8 C9 . 1.396(4) ?
C9 C10 . 1.384(4) ?
C10 O1 . 1.376(3) ?
C10 C11 . 1.388(4) ?
C11 C12 . 1.379(4) ?
C13 O1 . 1.419(4) ?
C14 C15 . 1.384(4) ?
C14 C19 . 1.390(4) ?
C14 S2 . 1.785(3) ?
C15 C16 . 1.380(4) ?
C16 C17 . 1.389(4) ?
C17 O2 . 1.368(3) ?
C17 C18 . 1.390(4) ?
C18 C19 . 1.389(4) ?
C20 O2 . 1.422(3) ?
C21 C22 . 1.392(4) ?
C21 C26 . 1.399(4) ?
C21 S3 . 1.781(3) ?
C22 C23 . 1.387(4) ?
C23 C24 . 1.392(4) ?
C24 O3 . 1.374(4) ?
C24 C25 . 1.392(4) ?
C25 C26 . 1.371(4) ?
C27 O3 . 1.436(3) ?
C28 C33 . 1.389(4) ?
C28 C29 . 1.392(4) ?
C28 S4 . 1.778(3) ?
C29 C30 . 1.378(4) ?
C30 C31 . 1.397(4) ?
C31 O4 . 1.371(3) ?
C31 C32 . 1.383(4) ?
C32 C33 . 1.390(4) ?
C34 O4 . 1.436(3) ?
C35 C36 . 1.389(4) ?
C35 C40 . 1.399(4) ?
C35 S5 . 1.775(3) ?
C36 C37 . 1.386(4) ?
C37 C38 . 1.387(4) ?
C38 O5 . 1.359(4) ?
C38 C39 . 1.404(4) ?
C39 C40 . 1.378(4) ?
C41 O5 . 1.424(4) ?
C42 C47 . 1.389(4) ?
C42 C43 . 1.396(4) ?
C42 S6 . 1.775(3) ?
C43 C44 . 1.373(4) ?
C44 C45 . 1.392(4) ?
C45 O6 . 1.374(3) ?
C45 C46 . 1.389(4) ?
C46 C47 . 1.383(4) ?
C48 O6 . 1.425(3) ?
