#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:17:41 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560094.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_1560094
loop_
_publ_author_name
'Bartelmann, Thomas'
'Gnannt, Frederik'
'Zitzmann, Max'
'Mayer, Peter'
'Dube, Henry'
_publ_section_title
;
 Sulfoxide hemithioindigo tweezers -- visible light addressable capture
 and release
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3651
_journal_page_last               3659
_journal_paper_doi               10.1039/D0SC04981F
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C51 H48 O6 S'
_chemical_formula_sum            'C51 H48 O6 S'
_chemical_formula_weight         788.95
_chemical_name_common            TB-343
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_block_code                C51H48O6S_yv439_dube
_audit_creation_method           'APEX3 v2018.7-2'
_audit_update_record
;
2020-09-09 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0941(8)
_cell_length_b                   17.5936(15)
_cell_length_c                   32.602(3)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    102.(2)
_cell_measurement_theta_max      25.3307
_cell_measurement_theta_min      2.5928
_cell_volume                     4642.7(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      102.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            55923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.979
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_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    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0526
_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)+(0.0676P)²+0.9140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6654
_reflns_number_total             8495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04981f2.cif
_cod_data_source_block           yv439
_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/RSC/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 

 Adding full bibliography for 1560094.cif.
;
_cod_database_code               1560094
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.997
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
C1 C 0.3938(5) 0.2716(2) 0.57476(12) 0.0217(9) Uani 1 1 d . . . . .
C2 C 0.5128(5) 0.2839(2) 0.54472(13) 0.0235(10) Uani 1 1 d . . . . .
C3 C 0.5471(6) 0.2221(2) 0.51849(14) 0.0311(11) Uani 1 1 d . . . . .
H3 H 0.625964 0.227978 0.497137 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4670(6) 0.1521(3) 0.52340(14) 0.0310(10) Uani 1 1 d . . . . .
H4 H 0.491268 0.111560 0.505146 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3528(5) 0.1413(2) 0.55448(13) 0.0276(10) Uani 1 1 d . . . . .
H5 H 0.301025 0.093354 0.558300 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3157(6) 0.2024(2) 0.57998(12) 0.0240(9) Uani 1 1 d . . . . .
C7 C 0.1974(6) 0.2024(2) 0.61449(12) 0.0262(10) Uani 1 1 d . . . . .
C8 C 0.2086(6) 0.2757(2) 0.63726(13) 0.0231(9) Uani 1 1 d . . . . .
C9 C 0.1535(5) 0.2913(2) 0.67588(13) 0.0232(9) Uani 1 1 d . . . . .
C10 C 0.0959(6) 0.2335(2) 0.70827(13) 0.0306(11) Uani 1 1 d . . . . .
C11 C 0.1133(7) 0.2787(2) 0.74883(14) 0.0390(13) Uani 1 1 d . . . . .
H11A H 0.021823 0.266351 0.767863 0.047 Uiso 1 1 calc R U . . .
H11B H 0.219563 0.266990 0.762449 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1065(6) 0.3602(2) 0.73639(13) 0.0310(11) Uani 1 1 d . . . . .
C13 C 0.0791(8) 0.4235(3) 0.76055(14) 0.0435(14) Uani 1 1 d . . . . .
H13 H 0.061017 0.418324 0.789205 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0784(7) 0.4936(3) 0.74246(14) 0.0375(12) Uani 1 1 d . . . . .
H14 H 0.061301 0.537094 0.759171 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1019(6) 0.5037(2) 0.70040(13) 0.0278(10) Uani 1 1 d . . . . .
C16 C 0.1293(5) 0.4400(2) 0.67645(13) 0.0243(10) Uani 1 1 d . . . . .
H16 H 0.144460 0.445169 0.647694 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1347(5) 0.3682(2) 0.69444(12) 0.0250(10) Uani 1 1 d . . . . .
C18 C 0.0903(6) 0.5822(2) 0.68242(13) 0.0253(10) Uani 1 1 d . . . . .
C19 C -0.0572(6) 0.6068(2) 0.66442(13) 0.0260(10) Uani 1 1 d . . . . .
C20 C -0.0677(6) 0.6803(2) 0.64897(13) 0.0271(10) Uani 1 1 d . . . . .
H20 H -0.167628 0.696588 0.636495 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0646(6) 0.7305(2) 0.65133(12) 0.0254(10) Uani 1 1 d . . . . .
C22 C 0.2117(6) 0.7050(2) 0.66932(13) 0.0277(10) Uani 1 1 d . . . . .
H22 H 0.304039 0.738295 0.670643 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2252(6) 0.6315(2) 0.68541(13) 0.0277(10) Uani 1 1 d . . . . .
C24 C 0.0524(6) 0.8093(2) 0.63578(12) 0.0268(10) Uani 1 1 d . . . . .
C25 C -0.0913(6) 0.8501(2) 0.64117(13) 0.0279(10) Uani 1 1 d . . . . .
H25 H -0.185271 0.826627 0.653133 0.034 Uiso 1 1 calc R U . . .
C26 C -0.0983(6) 0.9270(2) 0.62887(13) 0.0308(11) Uani 1 1 d . . . . .
C27 C 0.0349(7) 0.9620(3) 0.61099(14) 0.0371(12) Uani 1 1 d . . . . .
H27 H 0.030311 1.014049 0.603350 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1778(6) 0.9188(3) 0.60431(14) 0.0344(11) Uani 1 1 d . . . . .
C29 C 0.1897(6) 0.8435(2) 0.61702(13) 0.0303(10) Uani 1 1 d . . . . .
H29 H 0.289042 0.815691 0.613079 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2025(7) 0.1616(2) 0.71082(15) 0.0402(12) Uani 1 1 d . . . . .
H30A H 0.178901 0.134840 0.736510 0.060 Uiso 1 1 calc R U . . .
H30B H 0.319588 0.175809 0.710038 0.060 Uiso 1 1 calc R U . . .
H30C H 0.177279 0.128365 0.687549 0.060 Uiso 1 1 calc R U . . .
C31 C -0.0860(6) 0.2138(3) 0.70167(15) 0.0360(12) Uani 1 1 d . . . . .
H31A H -0.123685 0.180161 0.723727 0.054 Uiso 1 1 calc R U . . .
H31B H -0.099171 0.188092 0.675207 0.054 Uiso 1 1 calc R U . . .
H31C H -0.151860 0.260547 0.701846 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3854(7) 0.6077(3) 0.70627(17) 0.0431(13) Uani 1 1 d . . . . .
H32A H 0.467710 0.648160 0.703151 0.065 Uiso 1 1 calc R U . . .
H32B H 0.426800 0.560947 0.693595 0.065 Uiso 1 1 calc R U . . .
H32C H 0.364769 0.598776 0.735495 0.065 Uiso 1 1 calc R U . . .
C33 C -0.2062(6) 0.5552(2) 0.66186(14) 0.0336(11) Uani 1 1 d . . . . .
H33A H -0.292563 0.579891 0.645546 0.050 Uiso 1 1 calc R U . . .
H33B H -0.247981 0.545140 0.689539 0.050 Uiso 1 1 calc R U . . .
H33C H -0.174511 0.507178 0.648831 0.050 Uiso 1 1 calc R U . . .
C34 C -0.2636(8) 1.0402(3) 0.6261(2) 0.0571(17) Uani 1 1 d . . . . .
H34A H -0.371035 1.059019 0.635456 0.086 Uiso 1 1 calc R U . . .
H34B H -0.256313 1.045121 0.596187 0.086 Uiso 1 1 calc R U . . .
H34C H -0.175235 1.069908 0.638912 0.086 Uiso 1 1 calc R U . . .
C35 C 0.4421(7) 0.9137(3) 0.57134(18) 0.0542(15) Uani 1 1 d . . . . .
H35A H 0.514452 0.945799 0.554564 0.081 Uiso 1 1 calc R U . . .
H35B H 0.404515 0.870201 0.555078 0.081 Uiso 1 1 calc R U . . .
H35C H 0.503118 0.895516 0.595373 0.081 Uiso 1 1 calc R U . . .
C36 C 0.6067(5) 0.3567(2) 0.54312(12) 0.0240(9) Uani 1 1 d . . . . .
C37 C 0.5636(6) 0.4146(2) 0.51561(13) 0.0264(10) Uani 1 1 d . . . . .
C38 C 0.6558(6) 0.4820(2) 0.51622(13) 0.0286(11) Uani 1 1 d . . . . .
H38 H 0.628616 0.521402 0.497496 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7864(6) 0.4928(2) 0.54357(13) 0.0276(10) Uani 1 1 d . . . . .
C40 C 0.8262(6) 0.4338(2) 0.57007(13) 0.0298(10) Uani 1 1 d . . . . .
H40 H 0.915725 0.440164 0.588611 0.036 Uiso 1 1 calc R U . . .
C41 C 0.7392(5) 0.3658(2) 0.57030(13) 0.0275(10) Uani 1 1 d . . . . .
C42 C 0.8786(6) 0.5654(3) 0.54509(13) 0.0314(11) Uani 1 1 d . . . . .
C43 C 0.7986(6) 0.6333(2) 0.53676(13) 0.0325(11) Uani 1 1 d . . . . .
H43 H 0.684370 0.632857 0.530062 0.039 Uiso 1 1 calc R U . . .
C44 C 0.8827(6) 0.7019(3) 0.53805(14) 0.0329(11) Uani 1 1 d . . . . .
C45 C 1.0498(6) 0.7030(3) 0.54723(13) 0.0306(11) Uani 1 1 d . . . . .
H45 H 1.109542 0.749428 0.547037 0.037 Uiso 1 1 calc R U . . .
C46 C 1.1277(6) 0.6360(3) 0.55660(13) 0.0302(11) Uani 1 1 d . . . . .
C47 C 1.0462(6) 0.5667(3) 0.55546(13) 0.0313(11) Uani 1 1 d . . . . .
H47 H 1.103187 0.520936 0.561612 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4223(6) 0.4062(3) 0.48646(14) 0.0356(12) Uani 1 1 d . . . . .
H48A H 0.406151 0.454014 0.471546 0.053 Uiso 1 1 calc R U . . .
H48B H 0.321706 0.393828 0.501796 0.053 Uiso 1 1 calc R U . . .
H48C H 0.446340 0.365365 0.466923 0.053 Uiso 1 1 calc R U . . .
C49 C 0.7879(7) 0.3038(3) 0.59991(15) 0.0406(12) Uani 1 1 d . . . . .
H49A H 0.884600 0.320105 0.615720 0.061 Uiso 1 1 calc R U . . .
H49B H 0.814957 0.257479 0.584601 0.061 Uiso 1 1 calc R U . . .
H49C H 0.695897 0.293496 0.618630 0.061 Uiso 1 1 calc R U . . .
C50 C 0.8705(7) 0.8371(3) 0.52869(15) 0.0407(13) Uani 1 1 d . . . . .
H50A H 0.790079 0.876917 0.522089 0.061 Uiso 1 1 calc R U . . .
H50B H 0.956076 0.835615 0.507449 0.061 Uiso 1 1 calc R U . . .
H50C H 0.921443 0.848067 0.555308 0.061 Uiso 1 1 calc R U . . .
C51 C 1.3715(6) 0.5771(3) 0.58342(17) 0.0471(14) Uani 1 1 d . . . . .
H51A H 1.485383 0.589770 0.591051 0.071 Uiso 1 1 calc R U . . .
H51B H 1.372385 0.537181 0.562465 0.071 Uiso 1 1 calc R U . . .
H51C H 1.311706 0.559080 0.607664 0.071 Uiso 1 1 calc R U . . .
O1 O 0.2032(4) 0.38995(17) 0.58108(10) 0.0299(11) Uani 0.912(8) 1 d . . P . .
O1B O 0.446(4) 0.3775(18) 0.6336(10) 0.031(11) Uiso 0.088(8) 1 d . . P . .
O2 O 0.0994(4) 0.15041(16) 0.62140(9) 0.0350(8) Uani 1 1 d . . . . .
O3 O -0.2463(4) 0.96210(17) 0.63724(10) 0.0382(8) Uani 1 1 d . . . . .
O4 O 0.3027(5) 0.95695(19) 0.58446(11) 0.0480(9) Uani 1 1 d . . . . .
O5 O 0.7879(5) 0.76466(18) 0.53050(10) 0.0429(9) Uani 1 1 d . . . . .
O6 O 1.2922(4) 0.64275(19) 0.56759(9) 0.0378(8) Uani 1 1 d . . . . .
S1 S 0.31900(14) 0.34531(6) 0.60762(3) 0.0239(3) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.8(4) . . ?
C6 C1 S1 114.2(3) . . ?
C2 C1 S1 122.9(3) . . ?
C1 C2 C3 116.2(4) . . ?
C1 C2 C36 120.8(4) . . ?
C3 C2 C36 122.8(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 C7 113.0(4) . . ?
C5 C6 C7 126.5(4) . . ?
O2 C7 C6 123.9(4) . . ?
O2 C7 C8 126.2(4) . . ?
C6 C7 C8 109.8(4) . . ?
C9 C8 C7 127.9(4) . . ?
C9 C8 S1 121.4(3) . . ?
C7 C8 S1 110.6(3) . . ?
C8 C9 C17 126.3(4) . . ?
C8 C9 C10 126.8(4) . . ?
C17 C9 C10 106.9(4) . . ?
C31 C10 C30 111.3(4) . . ?
C31 C10 C9 110.2(4) . . ?
C30 C10 C9 114.3(4) . . ?
C31 C10 C11 108.9(4) . . ?
C30 C10 C11 109.0(4) . . ?
C9 C10 C11 102.6(3) . . ?
C12 C11 C10 105.0(4) . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C13 C12 C17 120.3(4) . . ?
C13 C12 C11 128.7(4) . . ?
C17 C12 C11 111.0(4) . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 122.6(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 118.2(4) . . ?
C16 C15 C18 122.3(4) . . ?
C14 C15 C18 119.4(4) . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.0(4) . . ?
C16 C17 C9 131.0(4) . . ?
C12 C17 C9 108.9(4) . . ?
C23 C18 C19 120.3(4) . . ?
C23 C18 C15 119.6(4) . . ?
C19 C18 C15 120.1(4) . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 C33 119.3(4) . . ?
C18 C19 C33 121.2(4) . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 118.4(4) . . ?
C20 C21 C24 121.7(4) . . ?
C22 C21 C24 120.0(4) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C18 C23 C22 119.1(4) . . ?
C18 C23 C32 121.8(4) . . ?
C22 C23 C32 119.2(4) . . ?
C25 C24 C29 120.0(4) . . ?
C25 C24 C21 120.1(4) . . ?
C29 C24 C21 119.8(4) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 O3 124.6(4) . . ?
C27 C26 C25 121.3(5) . . ?
O3 C26 C25 114.2(4) . . ?
C26 C27 C28 118.2(4) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
O4 C28 C29 123.6(5) . . ?
O4 C28 C27 114.6(4) . . ?
C29 C28 C27 121.8(5) . . ?
C28 C29 C24 118.9(5) . . ?
C28 C29 H29 120.6 . . ?
C24 C29 H29 120.6 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C31 H31A 109.5 . . ?
C10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C33 H33A 109.5 . . ?
C19 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C19 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 120.9(4) . . ?
C37 C36 C2 121.3(4) . . ?
C41 C36 C2 117.8(4) . . ?
C36 C37 C38 118.3(4) . . ?
C36 C37 C48 121.8(4) . . ?
C38 C37 C48 120.0(4) . . ?
C39 C38 C37 121.9(4) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C38 118.1(4) . . ?
C40 C39 C42 120.5(4) . . ?
C38 C39 C42 121.4(4) . . ?
C39 C40 C41 122.0(4) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C36 118.9(4) . . ?
C40 C41 C49 119.6(4) . . ?
C36 C41 C49 121.5(4) . . ?
C43 C42 C47 119.1(4) . . ?
C43 C42 C39 120.1(4) . . ?
C47 C42 C39 120.8(4) . . ?
C42 C43 C44 121.0(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
O5 C44 C45 125.2(4) . . ?
O5 C44 C43 115.0(4) . . ?
C45 C44 C43 119.8(5) . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 O6 115.2(4) . . ?
C45 C46 C47 122.1(4) . . ?
O6 C46 C47 122.7(4) . . ?
C46 C47 C42 118.9(5) . . ?
C46 C47 H47 120.6 . . ?
C42 C47 H47 120.6 . . ?
C37 C48 H48A 109.5 . . ?
C37 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C37 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 H49A 109.5 . . ?
C41 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C41 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O5 C50 H50A 109.5 . . ?
O5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C51 H51A 109.5 . . ?
O6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C26 O3 C34 117.9(4) . . ?
C28 O4 C35 117.6(4) . . ?
C44 O5 C50 117.5(4) . . ?
C46 O6 C51 117.4(4) . . ?
O1B S1 O1 125.3(13) . . ?
O1B S1 C1 113.3(14) . . ?
O1 S1 C1 104.23(19) . . ?
O1B S1 C8 107.7(13) . . ?
O1 S1 C8 110.9(2) . . ?
C1 S1 C8 89.78(19) . . ?
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
C1 C6 1.382(6) . ?
C1 C2 1.390(6) . ?
C1 S1 1.788(4) . ?
C2 C3 1.412(6) . ?
C2 C36 1.490(6) . ?
C3 C4 1.400(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.477(6) . ?
C7 O2 1.231(5) . ?
C7 C8 1.491(6) . ?
C8 C9 1.363(6) . ?
C8 S1 1.798(4) . ?
C9 C17 1.490(6) . ?
C9 C10 1.539(6) . ?
C10 C31 1.528(7) . ?
C10 C30 1.532(6) . ?
C10 C11 1.550(6) . ?
C11 C12 1.492(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.381(6) . ?
C12 C17 1.394(6) . ?
C13 C14 1.367(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 C18 1.504(6) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C18 C23 1.398(6) . ?
C18 C19 1.398(6) . ?
C19 C20 1.390(6) . ?
C19 C33 1.512(6) . ?
C20 C21 1.390(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(7) . ?
C21 C24 1.480(6) . ?
C22 C23 1.401(6) . ?
C22 H22 0.9500 . ?
C23 C32 1.523(7) . ?
C24 C25 1.378(6) . ?
C24 C29 1.404(6) . ?
C25 C26 1.411(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(7) . ?
C26 O3 1.375(6) . ?
C27 C28 1.401(7) . ?
C27 H27 0.9500 . ?
C28 O4 1.375(6) . ?
C28 C29 1.392(6) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O3 1.428(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O4 1.426(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.400(6) . ?
C36 C41 1.401(6) . ?
C37 C38 1.401(6) . ?
C37 C48 1.494(7) . ?
C38 C39 1.396(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(6) . ?
C39 C42 1.481(6) . ?
C40 C41 1.389(6) . ?
C40 H40 0.9500 . ?
C41 C49 1.509(6) . ?
C42 C43 1.386(6) . ?
C42 C47 1.398(7) . ?
C43 C44 1.386(6) . ?
C43 H43 0.9500 . ?
C44 O5 1.366(6) . ?
C44 C45 1.385(7) . ?
C45 C46 1.371(6) . ?
C45 H45 0.9500 . ?
C46 O6 1.384(6) . ?
C46 C47 1.386(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O5 1.440(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O6 1.418(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O1 S1 1.498(3) . ?
O1B S1 1.45(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.9(6) . . . . ?
S1 C1 C2 C3 -173.8(3) . . . . ?
C6 C1 C2 C36 -173.3(4) . . . . ?
S1 C1 C2 C36 10.9(6) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C36 C2 C3 C4 174.0(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
S1 C1 C6 C5 175.3(3) . . . . ?
C2 C1 C6 C7 178.5(4) . . . . ?
S1 C1 C6 C7 -5.5(5) . . . . ?
C4 C5 C6 C1 -1.3(6) . . . . ?
C4 C5 C6 C7 179.6(4) . . . . ?
C1 C6 C7 O2 170.4(4) . . . . ?
C5 C6 C7 O2 -10.5(7) . . . . ?
C1 C6 C7 C8 -6.1(5) . . . . ?
C5 C6 C7 C8 173.0(4) . . . . ?
O2 C7 C8 C9 21.5(7) . . . . ?
C6 C7 C8 C9 -162.1(4) . . . . ?
O2 C7 C8 S1 -161.6(4) . . . . ?
C6 C7 C8 S1 14.8(4) . . . . ?
C7 C8 C9 C17 -166.3(4) . . . . ?
S1 C8 C9 C17 17.0(6) . . . . ?
C7 C8 C9 C10 12.4(7) . . . . ?
S1 C8 C9 C10 -164.2(4) . . . . ?
C8 C9 C10 C31 -84.8(5) . . . . ?
C17 C9 C10 C31 94.1(4) . . . . ?
C8 C9 C10 C30 41.4(6) . . . . ?
C17 C9 C10 C30 -139.7(4) . . . . ?
C8 C9 C10 C11 159.3(5) . . . . ?
C17 C9 C10 C11 -21.7(5) . . . . ?
C31 C10 C11 C12 -93.8(5) . . . . ?
C30 C10 C11 C12 144.6(4) . . . . ?
C9 C10 C11 C12 23.0(5) . . . . ?
C10 C11 C12 C13 163.9(6) . . . . ?
C10 C11 C12 C17 -16.9(6) . . . . ?
C17 C12 C13 C14 0.7(9) . . . . ?
C11 C12 C13 C14 179.9(6) . . . . ?
C12 C13 C14 C15 1.0(9) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C13 C14 C15 C18 176.7(5) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C18 C15 C16 C17 -178.3(4) . . . . ?
C15 C16 C17 C12 2.3(7) . . . . ?
C15 C16 C17 C9 176.6(5) . . . . ?
C13 C12 C17 C16 -2.4(8) . . . . ?
C11 C12 C17 C16 178.3(4) . . . . ?
C13 C12 C17 C9 -177.8(5) . . . . ?
C11 C12 C17 C9 2.9(6) . . . . ?
C8 C9 C17 C16 16.7(8) . . . . ?
C10 C9 C17 C16 -162.3(5) . . . . ?
C8 C9 C17 C12 -168.6(4) . . . . ?
C10 C9 C17 C12 12.5(5) . . . . ?
C16 C15 C18 C23 -102.0(5) . . . . ?
C14 C15 C18 C23 80.4(6) . . . . ?
C16 C15 C18 C19 80.8(6) . . . . ?
C14 C15 C18 C19 -96.8(6) . . . . ?
C23 C18 C19 C20 0.9(6) . . . . ?
C15 C18 C19 C20 178.2(4) . . . . ?
C23 C18 C19 C33 -178.4(4) . . . . ?
C15 C18 C19 C33 -1.1(6) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C33 C19 C20 C21 178.6(4) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C19 C20 C21 C24 -178.5(4) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C24 C21 C22 C23 178.1(4) . . . . ?
C19 C18 C23 C22 -1.4(6) . . . . ?
C15 C18 C23 C22 -178.7(4) . . . . ?
C19 C18 C23 C32 177.6(4) . . . . ?
C15 C18 C23 C32 0.4(6) . . . . ?
C21 C22 C23 C18 1.6(6) . . . . ?
C21 C22 C23 C32 -177.4(4) . . . . ?
C20 C21 C24 C25 38.7(6) . . . . ?
C22 C21 C24 C25 -140.7(4) . . . . ?
C20 C21 C24 C29 -143.9(4) . . . . ?
C22 C21 C24 C29 36.7(6) . . . . ?
C29 C24 C25 C26 -1.8(6) . . . . ?
C21 C24 C25 C26 175.6(4) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C24 C25 C26 O3 -177.8(4) . . . . ?
O3 C26 C27 C28 -180.0(4) . . . . ?
C25 C26 C27 C28 1.5(7) . . . . ?
C26 C27 C28 O4 176.9(4) . . . . ?
C26 C27 C28 C29 -3.1(7) . . . . ?
O4 C28 C29 C24 -177.8(4) . . . . ?
C27 C28 C29 C24 2.2(6) . . . . ?
C25 C24 C29 C28 0.3(6) . . . . ?
C21 C24 C29 C28 -177.1(4) . . . . ?
C1 C2 C36 C37 -99.9(5) . . . . ?
C3 C2 C36 C37 85.2(6) . . . . ?
C1 C2 C36 C41 79.7(5) . . . . ?
C3 C2 C36 C41 -95.2(5) . . . . ?
C41 C36 C37 C38 -0.5(6) . . . . ?
C2 C36 C37 C38 179.0(4) . . . . ?
C41 C36 C37 C48 -179.8(4) . . . . ?
C2 C36 C37 C48 -0.2(6) . . . . ?
C36 C37 C38 C39 -0.7(6) . . . . ?
C48 C37 C38 C39 178.6(4) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C37 C38 C39 C42 -177.5(4) . . . . ?
C38 C39 C40 C41 -0.8(7) . . . . ?
C42 C39 C40 C41 178.1(4) . . . . ?
C39 C40 C41 C36 -0.4(7) . . . . ?
C39 C40 C41 C49 -179.8(4) . . . . ?
C37 C36 C41 C40 1.1(6) . . . . ?
C2 C36 C41 C40 -178.5(4) . . . . ?
C37 C36 C41 C49 -179.6(4) . . . . ?
C2 C36 C41 C49 0.9(6) . . . . ?
C40 C39 C42 C43 -146.3(5) . . . . ?
C38 C39 C42 C43 32.5(6) . . . . ?
C40 C39 C42 C47 32.8(6) . . . . ?
C38 C39 C42 C47 -148.4(4) . . . . ?
C47 C42 C43 C44 0.8(7) . . . . ?
C39 C42 C43 C44 180.0(4) . . . . ?
C42 C43 C44 O5 -178.0(4) . . . . ?
C42 C43 C44 C45 0.9(7) . . . . ?
O5 C44 C45 C46 176.1(4) . . . . ?
C43 C44 C45 C46 -2.7(7) . . . . ?
C44 C45 C46 O6 -176.5(4) . . . . ?
C44 C45 C46 C47 2.8(7) . . . . ?
C45 C46 C47 C42 -1.1(6) . . . . ?
O6 C46 C47 C42 178.3(4) . . . . ?
C43 C42 C47 C46 -0.8(6) . . . . ?
C39 C42 C47 C46 -179.9(4) . . . . ?
C27 C26 O3 C34 0.9(7) . . . . ?
C25 C26 O3 C34 179.5(4) . . . . ?
C29 C28 O4 C35 8.9(7) . . . . ?
C27 C28 O4 C35 -171.1(4) . . . . ?
C45 C44 O5 C50 5.2(6) . . . . ?
C43 C44 O5 C50 -175.9(4) . . . . ?
C45 C46 O6 C51 170.8(4) . . . . ?
C47 C46 O6 C51 -8.6(6) . . . . ?
C6 C1 S1 O1B 121.3(15) . . . . ?
C2 C1 S1 O1B -62.6(15) . . . . ?
C6 C1 S1 O1 -99.5(3) . . . . ?
C2 C1 S1 O1 76.6(4) . . . . ?
C6 C1 S1 C8 12.0(3) . . . . ?
C2 C1 S1 C8 -171.9(4) . . . . ?
C9 C8 S1 O1B 47.7(15) . . . . ?
C7 C8 S1 O1B -129.4(15) . . . . ?
C9 C8 S1 O1 -92.7(4) . . . . ?
C7 C8 S1 O1 90.1(3) . . . . ?
C9 C8 S1 C1 162.1(4) . . . . ?
C7 C8 S1 C1 -15.0(3) . . . . ?
