#------------------------------------------------------------------------------
#$Date: 2020-12-31 00:19:11 +0200 (Thu, 31 Dec 2020) $
#$Revision: 260238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518370.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_4518370
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            'C50 H46 O0.5 S12'
_chemical_formula_weight         1039.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 123.2993(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.7872(14)
_cell_length_b                   9.6290(2)
_cell_length_c                   29.3045(10)
_cell_measurement_reflns_used    8182
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4981
_cell_measurement_theta_min      2.2299
_cell_volume                     9855.3(5)
_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    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1166
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            62797
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.73
_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    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         11757
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0694
_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)+(0.0865P)²+28.7535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                7564
_reflns_number_total             11757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c16338_si_014.cif
_cod_data_source_block           zhao200m
_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_original_formula_sum        'C50 H46 O0.50 S12'
_cod_database_code               4518370
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.64686(11) 0.6442(4) 0.58306(15) 0.0242(8) Uani d . . . 1.0 . .
C C2 0.66885(11) 0.5618(4) 0.57096(15) 0.0253(8) Uani d . . . 1.0 . .
C C3 0.68563(11) 0.6198(4) 0.54486(16) 0.0292(9) Uani d . . . 1.0 . .
C C4 0.68107(11) 0.7619(4) 0.53187(15) 0.0282(9) Uani d . . . 1.0 . .
C C5 0.66089(11) 0.8458(4) 0.54664(15) 0.0261(8) Uani d . . . 1.0 . .
C C6 0.64582(11) 0.7891(4) 0.57512(16) 0.0255(8) Uani d . . . 1.0 . .
C C7 0.57248(11) 0.6046(4) 0.54473(16) 0.0257(8) Uani d . . . 1.0 . .
C C8 0.56308(11) 0.5640(4) 0.49319(16) 0.0293(9) Uani d . . . 1.0 . .
H H8 0.581418 0.516742 0.489316 0.035 Uiso calc U . R 1.0 . .
C C9 0.52717(12) 0.5920(4) 0.44769(17) 0.0331(9) Uani d . . . 1.0 . .
H H9 0.521231 0.565778 0.412605 0.04 Uiso calc U . R 1.0 . .
C C10 0.49973(12) 0.6579(4) 0.45247(18) 0.0313(9) Uani d . . . 1.0 . .
C C11 0.42842(14) 0.7812(6) 0.4122(3) 0.0618(16) Uani d . . . 1.0 . .
H H11A 0.42539 0.723924 0.437279 0.093 Uiso calc U . R 1.0 . .
H H11B 0.40314 0.80481 0.380202 0.093 Uiso calc U . R 1.0 . .
H H11C 0.442196 0.8666 0.43086 0.093 Uiso calc U . R 1.0 . .
C C12 0.50887(12) 0.6971(5) 0.50372(19) 0.0377(10) Uani d . . . 1.0 . .
H H12 0.490276 0.741722 0.507717 0.045 Uiso calc U . R 1.0 . .
C C13 0.54527(13) 0.6710(5) 0.54935(19) 0.0370(10) Uani d . . . 1.0 . .
H H13 0.551454 0.699593 0.584333 0.044 Uiso calc U . R 1.0 . .
C C14 0.68908(11) 0.3618(4) 0.65154(16) 0.0253(8) Uani d . . . 1.0 . .
C C15 0.71078(11) 0.4606(4) 0.69177(15) 0.0242(8) Uani d . . . 1.0 . .
H H15 0.715817 0.548033 0.681912 0.029 Uiso calc U . R 1.0 . .
C C16 0.72504(11) 0.4321(4) 0.74603(15) 0.0246(8) Uani d . . . 1.0 . .
H H16 0.739447 0.500752 0.773043 0.029 Uiso calc U . R 1.0 . .
C C17 0.71844(10) 0.3032(4) 0.76145(15) 0.0225(8) Uani d . . . 1.0 . .
C C18 0.69710(11) 0.2042(4) 0.72135(16) 0.0273(8) Uani d . . . 1.0 . .
H H18 0.692521 0.116103 0.731275 0.033 Uiso calc U . R 1.0 . .
C C19 0.68246(12) 0.2334(4) 0.66697(16) 0.0288(9) Uani d . . . 1.0 . .
H H19 0.667758 0.165216 0.639908 0.035 Uiso calc U . R 1.0 . .
C C20 0.71669(13) 0.1201(4) 0.83412(18) 0.0359(10) Uani d . . . 1.0 . .
H H20A 0.688912 0.12765 0.808317 0.054 Uiso calc U . R 1.0 . .
H H20B 0.722522 0.106668 0.8711 0.054 Uiso calc U . R 1.0 . .
H H20C 0.726289 0.04066 0.824131 0.054 Uiso calc U . R 1.0 . .
C C21 0.67288(13) 0.4142(4) 0.47246(17) 0.0334(9) Uani d . . . 1.0 . .
C C22 0.63723(14) 0.4693(5) 0.43648(18) 0.0407(11) Uani d . . . 1.0 . .
H H22 0.631268 0.560277 0.442119 0.049 Uiso calc U . R 1.0 . .
C C23 0.60998(15) 0.3920(6) 0.3920(2) 0.0508(13) Uani d . . . 1.0 . .
H H23 0.58528 0.429195 0.366659 0.061 Uiso calc U . R 1.0 . .
C C24 0.61993(17) 0.2548(5) 0.3850(2) 0.0503(14) Uani d . . . 1.0 . .
C C25 0.5525(3) 0.2429(9) 0.2989(3) 0.112(3) Uani d . . . 1.0 . .
H H25A 0.54814 0.283773 0.325642 0.135 Uiso calc U . R 1.0 . .
H H25B 0.530101 0.188046 0.272396 0.135 Uiso calc U . R 1.0 . .
H H25C 0.556722 0.317029 0.279841 0.135 Uiso calc U . R 1.0 . .
C C26 0.65515(17) 0.2018(5) 0.4213(2) 0.0489(13) Uani d . . . 1.0 . .
H H26 0.661446 0.11061 0.416367 0.059 Uiso calc U . R 1.0 . .
C C27 0.68144(16) 0.2790(5) 0.4648(2) 0.0425(11) Uani d . . . 1.0 . .
H H27 0.705939 0.240763 0.490367 0.051 Uiso calc U . R 1.0 . .
C C28 0.67428(13) 0.7778(5) 0.43256(17) 0.0353(10) Uani d . . . 1.0 . .
C C29 0.63706(14) 0.8250(5) 0.39922(18) 0.0410(11) Uani d . . . 1.0 . .
H H29 0.626919 0.887259 0.413323 0.049 Uiso calc U . R 1.0 . .
C C30 0.61460(14) 0.7821(5) 0.34562(19) 0.0456(12) Uani d . . . 1.0 . .
H H30 0.588997 0.814563 0.323116 0.055 Uiso calc U . R 1.0 . .
C C31 0.62921(13) 0.6906(5) 0.32391(18) 0.0402(11) Uani d . . . 1.0 . .
C C32 0.66613(13) 0.6423(5) 0.35761(18) 0.0388(10) Uani d . . . 1.0 . .
H H32 0.676156 0.578343 0.343847 0.047 Uiso calc U . R 1.0 . .
C C33 0.68893(13) 0.6864(5) 0.41182(18) 0.0415(11) Uani d . . . 1.0 . .
H H33 0.714508 0.653801 0.434537 0.05 Uiso calc U . R 1.0 . .
C C34 0.62634(15) 0.5361(6) 0.2417(2) 0.0548(14) Uani d . . . 1.0 . .
H H34A 0.648971 0.586358 0.248528 0.082 Uiso calc U . R 1.0 . .
H H34B 0.611081 0.505319 0.20357 0.082 Uiso calc U . R 1.0 . .
H H34C 0.634442 0.455141 0.26585 0.082 Uiso calc U . R 1.0 . .
C C35 0.60486(11) 1.0421(4) 0.48449(16) 0.0264(8) Uani d . . . 1.0 . .
C C36 0.59112(12) 1.1767(4) 0.47146(18) 0.0360(10) Uani d . . . 1.0 . .
H H36 0.60819 1.252063 0.489674 0.043 Uiso calc U . R 1.0 . .
C C37 0.55314(13) 1.2033(5) 0.4325(2) 0.0441(12) Uani d . . . 1.0 . .
H H37 0.544525 1.296638 0.423474 0.053 Uiso calc U . R 1.0 . .
C C38 0.52729(12) 1.0951(5) 0.40638(18) 0.0358(10) Uani d . . . 1.0 . .
C C39 0.4736(2) 1.3034(8) 0.3398(4) 0.052(2) Uani d . P . 0.649(10) A 1
H H39A 0.482048 1.357893 0.372833 0.078 Uiso calc U P R 0.649(10) A 1
H H39B 0.446708 1.324317 0.312203 0.078 Uiso calc U P R 0.649(10) A 1
H H39C 0.489342 1.327036 0.325591 0.078 Uiso calc U P R 0.649(10) A 1
C C39A 0.4639(4) 0.9898(14) 0.3141(5) 0.045(4) Uani d . P . 0.351(10) A 2
H H39D 0.480538 0.978537 0.300508 0.067 Uiso calc U P R 0.351(10) A 2
H H39E 0.437513 1.006205 0.28326 0.067 Uiso calc U P R 0.351(10) A 2
H H39F 0.464747 0.905453 0.333438 0.067 Uiso calc U P R 0.351(10) A 2
C C40 0.54093(13) 0.9607(5) 0.42092(18) 0.0400(11) Uani d . . . 1.0 . .
H H40 0.523633 0.885094 0.40449 0.048 Uiso calc U . R 1.0 . .
C C41 0.57920(13) 0.9345(4) 0.45885(18) 0.0403(11) Uani d . . . 1.0 . .
H H41 0.587972 0.8413 0.467404 0.048 Uiso calc U . R 1.0 . .
C C42 0.64402(12) 0.8598(4) 0.66543(17) 0.0290(9) Uani d . . . 1.0 . .
C C43 0.68131(11) 0.8146(4) 0.69967(16) 0.0259(8) Uani d . . . 1.0 . .
H H43 0.696927 0.80394 0.685586 0.031 Uiso calc U . R 1.0 . .
C C44 0.69642(12) 0.7845(4) 0.75399(17) 0.0302(9) Uani d . . . 1.0 . .
H H44 0.721981 0.751697 0.776588 0.036 Uiso calc U . R 1.0 . .
C C45 0.67412(13) 0.8024(5) 0.77557(18) 0.0373(10) Uani d . . . 1.0 . .
C C46 0.63692(15) 0.8523(5) 0.7413(2) 0.0477(12) Uani d . . . 1.0 . .
H H46 0.621655 0.867269 0.755707 0.057 Uiso calc U . R 1.0 . .
C C47 0.62181(13) 0.8802(5) 0.6873(2) 0.0410(11) Uani d . . . 1.0 . .
H H47 0.596286 0.913337 0.664732 0.049 Uiso calc U . R 1.0 . .
C C48 0.73417(16) 0.6789(6) 0.8712(2) 0.0523(13) Uani d . . . 1.0 . .
H H48A 0.730984 0.600254 0.847809 0.078 Uiso calc U . R 1.0 . .
H H48B 0.743298 0.645212 0.907934 0.078 Uiso calc U . R 1.0 . .
H H48C 0.752872 0.744161 0.873061 0.078 Uiso calc U . R 1.0 . .
O O1 0.5066(6) 0.8368(17) 0.2757(7) 0.148(5) Uani d U P D 0.5 B -1
C C49 0.4996(10) 0.780(3) 0.2201(13) 0.136(5) Uani d U P D 0.5 B -1
H H49A 0.477854 0.828097 0.18843 0.163 Uiso calc U P R 0.5 B -1
H H49B 0.522732 0.79187 0.219092 0.163 Uiso calc U P R 0.5 B -1
C C50 0.4911(9) 0.6341(19) 0.2199(9) 0.130(5) Uani d U P D 0.5 B -1
H H50A 0.498981 0.580255 0.198815 0.157 Uiso calc U P R 0.5 B -1
H H50B 0.463335 0.620646 0.202971 0.157 Uiso calc U P R 0.5 B -1
C C51 0.5124(9) 0.589(2) 0.2762(8) 0.129(5) Uani d U P D 0.5 B -1
H H51A 0.499509 0.507229 0.27998 0.155 Uiso calc U P R 0.5 B -1
H H51B 0.538501 0.560383 0.287482 0.155 Uiso calc U P R 0.5 B -1
C C52 0.5145(7) 0.698(2) 0.3104(8) 0.128(5) Uani d U P D 0.5 B -1
H H52A 0.540154 0.70133 0.344868 0.154 Uiso calc U P R 0.5 B -1
H H52B 0.494978 0.686169 0.319276 0.154 Uiso calc U P R 0.5 B -1
S S1 0.61823(3) 0.56462(10) 0.60378(4) 0.0287(2) Uani d . . . 1.0 . .
S S2 0.45502(3) 0.68655(13) 0.39103(5) 0.0465(3) Uani d . . . 1.0 . .
S S3 0.67324(3) 0.38044(10) 0.58226(4) 0.0345(3) Uani d . . . 1.0 . .
S S4 0.73939(3) 0.27702(10) 0.83192(4) 0.0280(2) Uani d . . . 1.0 . .
S S5 0.71089(3) 0.51224(13) 0.52582(5) 0.0390(3) Uani d . . . 1.0 . .
S S6 0.58832(5) 0.1473(2) 0.32871(7) 0.0745(5) Uani d . . . 1.0 . .
S S7 0.70398(3) 0.83762(13) 0.50124(5) 0.0396(3) Uani d . . . 1.0 . .
S S8 0.59837(4) 0.64735(18) 0.25459(5) 0.0668(5) Uani d . . . 1.0 . .
S S9 0.65519(3) 1.02494(10) 0.52983(4) 0.0332(3) Uani d . . . 1.0 . .
S S10 0.47855(3) 1.12289(13) 0.35603(6) 0.0514(4) Uani d . . . 1.0 . .
S S11 0.62276(3) 0.90335(10) 0.59598(4) 0.0293(2) Uani d . . . 1.0 . .
S S12 0.68919(4) 0.76515(14) 0.84325(5) 0.0520(3) Uani d . . . 1.0 . .
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 . . 118.9(3) ?
C2 C1 S1 . . 119.9(3) ?
C6 C1 S1 . . 121.0(3) ?
C1 C2 C3 . . 120.3(3) ?
C1 C2 S3 . . 121.9(3) ?
C3 C2 S3 . . 117.6(3) ?
C4 C3 C2 . . 120.0(4) ?
C4 C3 S5 . . 119.9(3) ?
C2 C3 S5 . . 120.0(3) ?
C5 C4 C3 . . 119.6(4) ?
C5 C4 S7 . . 120.0(3) ?
C3 C4 S7 . . 120.2(3) ?
C4 C5 C6 . . 120.3(3) ?
C4 C5 S9 . . 119.2(3) ?
C6 C5 S9 . . 120.5(3) ?
C5 C6 C1 . . 120.0(3) ?
C5 C6 S11 . . 118.0(3) ?
C1 C6 S11 . . 121.9(3) ?
C13 C7 C8 . . 118.8(4) ?
C13 C7 S1 . . 120.7(3) ?
C8 C7 S1 . . 120.5(3) ?
C9 C8 C7 . . 120.2(4) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C8 C9 C10 . . 120.9(4) ?
C8 C9 H9 . . 119.5 ?
C10 C9 H9 . . 119.5 ?
C9 C10 C12 . . 119.0(4) ?
C9 C10 S2 . . 116.1(3) ?
C12 C10 S2 . . 124.9(3) ?
S2 C11 H11A . . 109.5 ?
S2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
S2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 C13 . . 120.0(4) ?
C10 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C7 C13 C12 . . 121.1(4) ?
C7 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C15 C14 C19 . . 118.9(4) ?
C15 C14 S3 . . 124.2(3) ?
C19 C14 S3 . . 116.6(3) ?
C16 C15 C14 . . 120.4(3) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 120.7(4) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 118.9(3) ?
C18 C17 S4 . . 124.6(3) ?
C16 C17 S4 . . 116.5(3) ?
C19 C18 C17 . . 120.4(4) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C18 C19 C14 . . 120.7(4) ?
C18 C19 H19 . . 119.6 ?
C14 C19 H19 . . 119.6 ?
S4 C20 H20A . . 109.5 ?
S4 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
S4 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C27 . . 120.1(4) ?
C22 C21 S5 . . 122.7(3) ?
C27 C21 S5 . . 116.9(4) ?
C21 C22 C23 . . 120.0(5) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C22 C23 C24 . . 118.4(5) ?
C22 C23 H23 . . 120.8 ?
C24 C23 H23 . . 120.8 ?
C26 C24 C23 . . 120.7(5) ?
C26 C24 S6 . . 116.3(4) ?
C23 C24 S6 . . 123.0(5) ?
S6 C25 H25A . . 109.5 ?
S6 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
S6 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 C27 . . 120.0(5) ?
C24 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C26 C27 C21 . . 120.9(5) ?
C26 C27 H27 . . 119.6 ?
C21 C27 H27 . . 119.6 ?
C29 C28 C33 . . 119.6(4) ?
C29 C28 S7 . . 120.5(4) ?
C33 C28 S7 . . 119.9(4) ?
C30 C29 C28 . . 120.3(4) ?
C30 C29 H29 . . 119.8 ?
C28 C29 H29 . . 119.8 ?
C29 C30 C31 . . 120.6(4) ?
C29 C30 H30 . . 119.7 ?
C31 C30 H30 . . 119.7 ?
C32 C31 C30 . . 118.7(4) ?
C32 C31 S8 . . 124.8(4) ?
C30 C31 S8 . . 116.5(4) ?
C31 C32 C33 . . 120.6(4) ?
C31 C32 H32 . . 119.7 ?
C33 C32 H32 . . 119.7 ?
C28 C33 C32 . . 120.1(4) ?
C28 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
S8 C34 H34A . . 109.5 ?
S8 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
S8 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C41 C35 C36 . . 118.2(4) ?
C41 C35 S9 . . 125.9(3) ?
C36 C35 S9 . . 115.8(3) ?
C37 C36 C35 . . 121.2(4) ?
C37 C36 H36 . . 119.4 ?
C35 C36 H36 . . 119.4 ?
C36 C37 C38 . . 120.7(4) ?
C36 C37 H37 . . 119.7 ?
C38 C37 H37 . . 119.7 ?
C40 C38 C37 . . 117.9(4) ?
C40 C38 S10 . . 119.5(3) ?
C37 C38 S10 . . 122.6(4) ?
S10 C39 H39A . . 109.5 ?
S10 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
S10 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
S10 C39A H39D . . 109.5 ?
S10 C39A H39E . . 109.5 ?
H39D C39A H39E . . 109.5 ?
S10 C39A H39F . . 109.5 ?
H39D C39A H39F . . 109.5 ?
H39E C39A H39F . . 109.5 ?
C41 C40 C38 . . 121.2(4) ?
C41 C40 H40 . . 119.4 ?
C38 C40 H40 . . 119.4 ?
C35 C41 C40 . . 120.8(4) ?
C35 C41 H41 . . 119.6 ?
C40 C41 H41 . . 119.6 ?
C43 C42 C47 . . 118.6(4) ?
C43 C42 S11 . . 124.4(3) ?
C47 C42 S11 . . 117.0(3) ?
C42 C43 C44 . . 121.5(4) ?
C42 C43 H43 . . 119.3 ?
C44 C43 H43 . . 119.3 ?
C43 C44 C45 . . 120.0(4) ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C46 C45 C44 . . 118.3(4) ?
C46 C45 S12 . . 116.8(3) ?
C44 C45 S12 . . 124.9(4) ?
C47 C46 C45 . . 121.7(4) ?
C47 C46 H46 . . 119.2 ?
C45 C46 H46 . . 119.2 ?
C46 C47 C42 . . 120.0(4) ?
C46 C47 H47 . . 120.0 ?
C42 C47 H47 . . 120.0 ?
S12 C48 H48A . . 109.5 ?
S12 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
S12 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C49 O1 C52 . . 102.8(19) ?
C50 C49 O1 . . 104.4(18) ?
C50 C49 H49A . . 110.9 ?
O1 C49 H49A . . 110.9 ?
C50 C49 H49B . . 110.9 ?
O1 C49 H49B . . 110.9 ?
H49A C49 H49B . . 108.9 ?
C49 C50 C51 . . 107.0(17) ?
C49 C50 H50A . . 110.3 ?
C51 C50 H50A . . 110.3 ?
C49 C50 H50B . . 110.3 ?
C51 C50 H50B . . 110.3 ?
H50A C50 H50B . . 108.6 ?
C52 C51 C50 . . 109.9(15) ?
C52 C51 H51A . . 109.7 ?
C50 C51 H51A . . 109.7 ?
C52 C51 H51B . . 109.7 ?
C50 C51 H51B . . 109.7 ?
H51A C51 H51B . . 108.2 ?
C51 C52 O1 . . 105.0(18) ?
C51 C52 H52A . . 110.7 ?
O1 C52 H52A . . 110.7 ?
C51 C52 H52B . . 110.7 ?
O1 C52 H52B . . 110.7 ?
H52A C52 H52B . . 108.8 ?
C7 S1 C1 . . 98.00(17) ?
C10 S2 C11 . . 103.7(2) ?
C14 S3 C2 . . 104.53(18) ?
C17 S4 C20 . . 103.23(19) ?
C21 S5 C3 . . 100.9(2) ?
C25 S6 C24 . . 100.0(4) ?
C28 S7 C4 . . 101.67(19) ?
C31 S8 C34 . . 103.8(2) ?
C5 S9 C35 . . 102.79(18) ?
C39A S10 C38 . . 107.1(5) ?
C38 S10 C39 . . 106.4(3) ?
C42 S11 C6 . . 102.98(19) ?
C45 S12 C48 . . 104.3(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 . 1.400(5) ?
C1 C6 . 1.411(5) ?
C1 S1 . 1.785(4) ?
C2 C3 . 1.406(6) ?
C2 S3 . 1.768(4) ?
C3 C4 . 1.405(6) ?
C3 S5 . 1.774(4) ?
C4 C5 . 1.397(6) ?
C4 S7 . 1.788(4) ?
C5 C6 . 1.403(5) ?
C5 S9 . 1.774(4) ?
C6 S11 . 1.778(4) ?
C7 C13 . 1.374(6) ?
C7 C8 . 1.392(5) ?
C7 S1 . 1.779(4) ?
C8 C9 . 1.380(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.383(6) ?
C9 H9 . 0.95 ?
C10 C12 . 1.383(6) ?
C10 S2 . 1.765(4) ?
C11 S2 . 1.792(6) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.390(6) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C15 . 1.395(5) ?
C14 C19 . 1.395(5) ?
C14 S3 . 1.765(4) ?
C15 C16 . 1.385(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.399(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.391(5) ?
C17 S4 . 1.763(4) ?
C18 C19 . 1.387(5) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 S4 . 1.804(4) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.374(6) ?
C21 C27 . 1.400(6) ?
C21 S5 . 1.770(4) ?
C22 C23 . 1.386(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.433(8) ?
C23 H23 . 0.95 ?
C24 C26 . 1.357(8) ?
C24 S6 . 1.773(5) ?
C25 S6 . 1.553(8) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.359(7) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C28 C29 . 1.382(6) ?
C28 C33 . 1.389(7) ?
C28 S7 . 1.783(4) ?
C29 C30 . 1.379(6) ?
C29 H29 . 0.95 ?
C30 C31 . 1.407(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.378(6) ?
C31 S8 . 1.757(5) ?
C32 C33 . 1.396(6) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 S8 . 1.773(5) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C41 . 1.379(6) ?
C35 C36 . 1.384(6) ?
C35 S9 . 1.774(4) ?
C36 C37 . 1.378(6) ?
C36 H36 . 0.95 ?
C37 C38 . 1.390(6) ?
C37 H37 . 0.95 ?
C38 C40 . 1.383(6) ?
C38 S10 . 1.760(4) ?
C39 S10 . 1.783(8) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C39A S10 . 1.643(14) ?
C39A H39D . 0.98 ?
C39A H39E . 0.98 ?
C39A H39F . 0.98 ?
C40 C41 . 1.380(6) ?
C40 H40 . 0.95 ?
C41 H41 . 0.95 ?
C42 C43 . 1.381(6) ?
C42 C47 . 1.402(6) ?
C42 S11 . 1.767(4) ?
C43 C44 . 1.383(5) ?
C43 H43 . 0.95 ?
C44 C45 . 1.395(6) ?
C44 H44 . 0.95 ?
C45 C46 . 1.393(7) ?
C45 S12 . 1.757(5) ?
C46 C47 . 1.369(7) ?
C46 H46 . 0.95 ?
C47 H47 . 0.95 ?
C48 S12 . 1.790(6) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
O1 C49 . 1.59(2) ?
O1 C52 . 1.60(2) ?
C49 C50 . 1.44(2) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 C51 . 1.447(18) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.425(19) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
