#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:13:41 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158260.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_7158260
loop_
_publ_author_name
'Landovský, Tomáš'
'Babor, Martin'
'Čejka, Jan'
'Eigner, Václav'
'Dvořáková, Hana'
'Krupička, Martin'
'Lhoták, Pavel'
_publ_section_title
;
 Nucleophile-induced transformation of phenoxathiin-based thiacalixarenes.
;
_journal_issue                   37
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8075
_journal_page_last               8085
_journal_paper_doi               10.1039/d1ob01487k
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C42 H50 O12 S4'
_chemical_formula_sum            'C42 H50 O12 S4'
_chemical_formula_weight         875.12
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.999(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8648(5)
_cell_length_b                   13.9916(3)
_cell_length_c                   19.6709(6)
_cell_measurement_reflns_used    1547
_cell_measurement_temperature    180
_cell_measurement_theta_max      74
_cell_measurement_theta_min      3
_cell_volume                     4342.5(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76404
_diffrn_reflns_theta_full        72.490
_diffrn_reflns_theta_max         72.490
_diffrn_reflns_theta_min         2.801
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       39(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8608
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.0015576
_refine_ls_shift/su_mean         0.0000788
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 3.10P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0942
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                7677
_reflns_number_total             8609
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.75
_oxford_diffrn_Wilson_scale      92.61
_oxford_refine_ls_r_factor_ref   0.0392
_oxford_refine_ls_scale          0.10771(3)
_oxford_reflns_number_all        8608
_cod_data_source_file            d1ob01487k2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158257--7158261.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7158260
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.90524(2) 1.07249(3) 0.65902(2) 0.0199 1.0000 Uani . . . . . .
O2 O 0.94304(7) 1.06780(9) 0.59632(6) 0.0254 1.0000 Uani . . . . . .
O3 O 0.93276(8) 1.14649(8) 0.70698(6) 0.0274 1.0000 Uani . . . . . .
C4 C 0.91677(10) 0.96175(11) 0.70289(8) 0.0203 1.0000 Uani . . . . . .
C5 C 0.89539(10) 0.87659(12) 0.66846(8) 0.0208 1.0000 Uani . . . . . .
O6 O 0.87994(7) 0.87850(8) 0.59891(6) 0.0228 1.0000 Uani . . . . . .
C7 C 0.81683(10) 0.82163(11) 0.56654(8) 0.0200 1.0000 Uani . . . . . .
C8 C 0.79101(10) 0.73330(12) 0.59072(8) 0.0224 1.0000 Uani . . . . . .
S9 S 0.86600(3) 0.68888(3) 0.65840(2) 0.0260 1.0000 Uani . . . . . .
C10 C 0.88809(11) 0.79417(12) 0.70549(9) 0.0228 1.0000 Uani . . . . . .
C11 C 0.89999(10) 0.79425(12) 0.77688(9) 0.0235 1.0000 Uani . . . . . .
C12 C 0.92312(10) 0.87827(12) 0.81199(8) 0.0222 1.0000 Uani . . . . . .
C13 C 0.93165(10) 0.96154(12) 0.77362(9) 0.0216 1.0000 Uani . . . . . .
C14 C 0.93518(11) 0.88431(13) 0.89023(9) 0.0253 1.0000 Uani . . . . . .
C15 C 1.02133(13) 0.92975(14) 0.91282(10) 0.0344 1.0000 Uani . . . . . .
C16 C 0.92994(12) 0.78579(14) 0.92311(9) 0.0317 1.0000 Uani . . . . . .
C17 C 0.86499(15) 0.94727(18) 0.91453(11) 0.0445 1.0000 Uani . . . . . .
O18 O 0.83345(10) 0.62057(9) 0.70270(7) 0.0404 1.0000 Uani . . . . . .
O19 O 0.93910(9) 0.66401(10) 0.62499(7) 0.0367 1.0000 Uani . . . . . .
C20 C 0.72003(11) 0.68534(12) 0.55530(9) 0.0245 1.0000 Uani . . . . . .
C21 C 0.68507(11) 0.72817(12) 0.49502(9) 0.0247 1.0000 Uani . . . . . .
C22 C 0.71602(10) 0.81184(12) 0.46902(8) 0.0211 1.0000 Uani . . . . . .
C23 C 0.78156(10) 0.86182(11) 0.50495(8) 0.0198 1.0000 Uani . . . . . .
O24 O 0.80575(7) 0.94991(8) 0.48560(6) 0.0233 1.0000 Uani . . . . . .
C25 C 0.88700(11) 0.95648(14) 0.45876(10) 0.0293 1.0000 Uani . . . . . .
S26 S 0.67334(2) 0.84639(3) 0.38479(2) 0.0214 1.0000 Uani . . . . . .
O27 O 0.73275(8) 0.81628(9) 0.33891(6) 0.0297 1.0000 Uani . . . . . .
O28 O 0.58795(8) 0.81089(9) 0.37510(7) 0.0290 1.0000 Uani . . . . . .
C29 C 0.67109(10) 0.97240(12) 0.38526(8) 0.0228 1.0000 Uani . . . . . .
C30 C 0.63134(10) 1.02064(12) 0.43531(8) 0.0218 1.0000 Uani . . . . . .
O31 O 0.58992(8) 0.97878(9) 0.48379(7) 0.0291 1.0000 Uani . . . . . .
C32 C 0.64282(10) 1.11946(12) 0.43864(9) 0.0228 1.0000 Uani . . . . . .
S33 S 0.60763(2) 1.18498(3) 0.50715(2) 0.0224 1.0000 Uani . . . . . .
O34 O 0.63670(8) 1.28170(9) 0.50271(7) 0.0299 1.0000 Uani . . . . . .
O35 O 0.51807(7) 1.17043(9) 0.50961(6) 0.0279 1.0000 Uani . . . . . .
C36 C 0.66239(10) 1.12858(12) 0.57980(9) 0.0230 1.0000 Uani . . . . . .
C37 C 0.75132(10) 1.12539(11) 0.58580(8) 0.0204 1.0000 Uani . . . . . .
C38 C 0.79189(10) 1.07923(12) 0.64316(9) 0.0214 1.0000 Uani . . . . . .
C39 C 0.74427(11) 1.03806(14) 0.69118(9) 0.0276 1.0000 Uani . . . . . .
C40 C 0.65623(11) 1.03822(14) 0.68411(10) 0.0307 1.0000 Uani . . . . . .
C41 C 0.61597(11) 1.08580(14) 0.62748(9) 0.0283 1.0000 Uani . . . . . .
C42 C 0.60599(12) 0.98501(19) 0.73512(11) 0.0544 1.0000 Uani D U . . . .
C43 C 0.6588(2) 0.9422(3) 0.7935(2) 0.0658 0.640(5) Uani D U P 1 2 .
C44 C 0.6395(4) 0.8802(6) 0.7407(4) 0.0782 0.360(5) Uani D U P 1 1 .
C45 C 0.5149(4) 0.9832(5) 0.7183(3) 0.0524 0.360(5) Uani D U P 1 1 .
C46 C 0.5433(3) 1.0567(5) 0.7615(2) 0.1019 0.640(5) Uani D U P 1 2 .
C47 C 0.6271(4) 1.0358(7) 0.8073(4) 0.0742 0.360(5) Uani D U P 1 1 .
C48 C 0.5551(3) 0.9044(4) 0.6932(3) 0.0958 0.640(5) Uani D U P 1 2 .
O49 O 0.79269(7) 1.16229(9) 0.53471(6) 0.0252 1.0000 Uani . . . . . .
C50 C 0.83426(13) 1.25209(14) 0.54888(12) 0.0381 1.0000 Uani . . . . . .
C51 C 0.69019(12) 1.16736(13) 0.39400(9) 0.0276 1.0000 Uani . . . . . .
C52 C 0.72824(12) 1.11921(13) 0.34302(9) 0.0298 1.0000 Uani . . . . . .
C53 C 0.71795(12) 1.02041(13) 0.33996(9) 0.0271 1.0000 Uani . . . . . .
C54 C 0.78145(16) 1.17286(15) 0.29457(11) 0.0440 1.0000 Uani . . . . . .
C55 C 0.8109(3) 1.2693(2) 0.32418(17) 0.0840 1.0000 Uani . . . . . .
C56 C 0.8563(2) 1.1146(2) 0.2780(2) 0.0954 1.0000 Uani . . . . . .
C57 C 0.7240(3) 1.1915(3) 0.22820(15) 0.0932 1.0000 Uani . . . . . .
C58 C 0.67948(12) 0.59213(14) 0.57893(11) 0.0333 1.0000 Uani . . . . . .
C59 C 0.74242(14) 0.50846(13) 0.57967(11) 0.0368 1.0000 Uani . . . . . .
C60 C 0.60200(17) 0.56314(19) 0.52957(15) 0.0581 1.0000 Uani . . . . . .
C61 C 0.64713(15) 0.60870(17) 0.64911(13) 0.0477 1.0000 Uani . . . . . .
H111 H 0.8912 0.7357 0.8007 0.0284 1.0000 Uiso R . . . . .
H131 H 0.9468 1.0211 0.7955 0.0264 1.0000 Uiso R . . . . .
H152 H 1.0337 0.9253 0.9624 0.0511 1.0000 Uiso R . . . . .
H151 H 1.0224 0.9965 0.8996 0.0512 1.0000 Uiso R . . . . .
H153 H 1.0661 0.8960 0.8920 0.0504 1.0000 Uiso R . . . . .
H162 H 0.9379 0.7966 0.9736 0.0475 1.0000 Uiso R . . . . .
H161 H 0.9731 0.7432 0.9091 0.0486 1.0000 Uiso R . . . . .
H163 H 0.8742 0.7584 0.9101 0.0487 1.0000 Uiso R . . . . .
H171 H 0.8737 0.9496 0.9648 0.0669 1.0000 Uiso R . . . . .
H173 H 0.8670 1.0136 0.8958 0.0669 1.0000 Uiso R . . . . .
H172 H 0.8068 0.9193 0.9008 0.0668 1.0000 Uiso R . . . . .
H211 H 0.6378 0.6989 0.4697 0.0292 1.0000 Uiso R . . . . .
H252 H 0.9025 1.0244 0.4586 0.0461 1.0000 Uiso R . . . . .
H251 H 0.9306 0.9213 0.4873 0.0457 1.0000 Uiso R . . . . .
H253 H 0.8828 0.9311 0.4118 0.0459 1.0000 Uiso R . . . . .
H391 H 0.7737 1.0066 0.7295 0.0324 1.0000 Uiso R . . . . .
H411 H 0.5541 1.0894 0.6202 0.0340 1.0000 Uiso R . . . . .
H431 H 0.6224 0.9126 0.8242 0.0966 0.640(5) Uiso R . P 1 2 .
H433 H 0.6941 0.9896 0.8184 0.0967 0.640(5) Uiso R . P 1 2 .
H432 H 0.6970 0.8954 0.7785 0.0969 0.640(5) Uiso R . P 1 2 .
H441 H 0.6076 0.8441 0.7716 0.1120 0.360(5) Uiso R . P 1 1 .
H442 H 0.6992 0.8812 0.7592 0.1120 0.360(5) Uiso R . P 1 1 .
H443 H 0.6347 0.8511 0.6949 0.1119 0.360(5) Uiso R . P 1 1 .
H452 H 0.4888 0.9500 0.7526 0.0823 0.360(5) Uiso R . P 1 1 .
H451 H 0.4936 1.0469 0.7150 0.0830 0.360(5) Uiso R . P 1 1 .
H453 H 0.5002 0.9530 0.6751 0.0830 0.360(5) Uiso R . P 1 1 .
H462 H 0.5100 1.0235 0.7931 0.1342 0.640(5) Uiso R . P 1 2 .
H461 H 0.5727 1.1127 0.7828 0.1334 0.640(5) Uiso R . P 1 2 .
H463 H 0.5049 1.0790 0.7231 0.1341 0.640(5) Uiso R . P 1 2 .
H471 H 0.5985 1.0013 0.8412 0.1067 0.360(5) Uiso R . P 1 1 .
H473 H 0.6882 1.0337 0.8207 0.1069 0.360(5) Uiso R . P 1 1 .
H472 H 0.6073 1.1023 0.8047 0.1070 0.360(5) Uiso R . P 1 1 .
H481 H 0.5168 0.8737 0.7231 0.1341 0.640(5) Uiso R . P 1 2 .
H483 H 0.5929 0.8576 0.6746 0.1340 0.640(5) Uiso R . P 1 2 .
H482 H 0.5193 0.9332 0.6550 0.1339 0.640(5) Uiso R . P 1 2 .
H501 H 0.8728 1.2631 0.5148 0.0599 1.0000 Uiso R . . . . .
H502 H 0.8671 1.2500 0.5941 0.0591 1.0000 Uiso R . . . . .
H503 H 0.7925 1.3044 0.5487 0.0602 1.0000 Uiso R . . . . .
H511 H 0.6988 1.2348 0.4006 0.0340 1.0000 Uiso R . . . . .
H531 H 0.7438 0.9822 0.3065 0.0336 1.0000 Uiso R . . . . .
H553 H 0.8444 1.3018 0.2918 0.1337 1.0000 Uiso R . . . . .
H552 H 0.8468 1.2548 0.3671 0.1340 1.0000 Uiso R . . . . .
H551 H 0.7623 1.3092 0.3339 0.1347 1.0000 Uiso R . . . . .
H561 H 0.8914 1.1530 0.2503 0.1426 1.0000 Uiso R . . . . .
H563 H 0.8913 1.0947 0.3205 0.1439 1.0000 Uiso R . . . . .
H562 H 0.8351 1.0593 0.2503 0.1437 1.0000 Uiso R . . . . .
H571 H 0.7586 1.2265 0.1977 0.1384 1.0000 Uiso R . . . . .
H573 H 0.6769 1.2301 0.2401 0.1407 1.0000 Uiso R . . . . .
H572 H 0.7085 1.1296 0.2078 0.1397 1.0000 Uiso R . . . . .
H591 H 0.7148 0.4509 0.5918 0.0560 1.0000 Uiso R . . . . .
H592 H 0.7924 0.5188 0.6109 0.0553 1.0000 Uiso R . . . . .
H593 H 0.7592 0.5010 0.5349 0.0566 1.0000 Uiso R . . . . .
H602 H 0.5784 0.5054 0.5483 0.0877 1.0000 Uiso R . . . . .
H601 H 0.5568 0.6149 0.5262 0.0878 1.0000 Uiso R . . . . .
H603 H 0.6210 0.5493 0.4843 0.0876 1.0000 Uiso R . . . . .
H612 H 0.6260 0.5493 0.6645 0.0731 1.0000 Uiso R . . . . .
H611 H 0.6942 0.6319 0.6829 0.0729 1.0000 Uiso R . . . . .
H613 H 0.6015 0.6551 0.6436 0.0728 1.0000 Uiso R . . . . .
H311 H 0.5641 0.9303 0.4721 0.0436 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . S1 . O3 . 118.27(7) yes
O2 . S1 . C4 . 110.41(7) yes
O3 . S1 . C4 . 107.53(8) yes
O2 . S1 . C38 . 110.83(8) yes
O3 . S1 . C38 . 107.84(7) yes
C4 . S1 . C38 . 100.42(7) yes
S1 . C4 . C5 . 120.18(13) yes
S1 . C4 . C13 . 119.21(12) yes
C5 . C4 . C13 . 119.52(15) yes
C4 . C5 . O6 . 118.63(14) yes
C4 . C5 . C10 . 119.27(15) yes
O6 . C5 . C10 . 122.08(14) yes
C5 . O6 . C7 . 119.76(12) yes
O6 . C7 . C8 . 125.13(15) yes
O6 . C7 . C23 . 111.89(14) yes
C8 . C7 . C23 . 122.97(15) yes
C7 . C8 . S9 . 111.19(12) yes
C7 . C8 . C20 . 119.50(15) yes
S9 . C8 . C20 . 128.67(13) yes
C8 . S9 . C10 . 100.39(8) yes
C8 . S9 . O18 . 115.44(9) yes
C10 . S9 . O18 . 107.75(8) yes
C8 . S9 . O19 . 104.38(8) yes
C10 . S9 . O19 . 108.60(8) yes
O18 . S9 . O19 . 118.64(9) yes
S9 . C10 . C5 . 116.58(13) yes
S9 . C10 . C11 . 121.96(13) yes
C5 . C10 . C11 . 121.44(15) yes
C10 . C11 . C12 . 119.99(16) yes
C10 . C11 . H111 . 118.5 no
C12 . C11 . H111 . 121.5 no
C11 . C12 . C13 . 118.00(15) yes
C11 . C12 . C14 . 122.89(15) yes
C13 . C12 . C14 . 119.04(15) yes
C12 . C13 . C4 . 121.72(15) yes
C12 . C13 . H131 . 121.0 no
C4 . C13 . H131 . 117.3 no
C12 . C14 . C15 . 109.17(14) yes
C12 . C14 . C16 . 111.62(14) yes
C15 . C14 . C16 . 109.76(15) yes
C12 . C14 . C17 . 109.01(15) yes
C15 . C14 . C17 . 109.03(16) yes
C16 . C14 . C17 . 108.21(16) yes
C14 . C15 . H152 . 110.1 no
C14 . C15 . H151 . 111.2 no
H152 . C15 . H151 . 108.8 no
C14 . C15 . H153 . 110.1 no
H152 . C15 . H153 . 107.9 no
H151 . C15 . H153 . 108.6 no
C14 . C16 . H162 . 106.1 no
C14 . C16 . H161 . 111.3 no
H162 . C16 . H161 . 110.9 no
C14 . C16 . H163 . 109.4 no
H162 . C16 . H163 . 109.7 no
H161 . C16 . H163 . 109.4 no
C14 . C17 . H171 . 107.6 no
C14 . C17 . H173 . 111.5 no
H171 . C17 . H173 . 109.5 no
C14 . C17 . H172 . 111.5 no
H171 . C17 . H172 . 108.0 no
H173 . C17 . H172 . 108.8 no
C8 . C20 . C21 . 115.93(15) yes
C8 . C20 . C58 . 125.51(16) yes
C21 . C20 . C58 . 118.56(15) yes
C20 . C21 . C22 . 123.55(16) yes
C20 . C21 . H211 . 119.0 no
C22 . C21 . H211 . 117.4 no
C21 . C22 . C23 . 120.92(15) yes
C21 . C22 . S26 . 117.05(13) yes
C23 . C22 . S26 . 121.84(12) yes
C7 . C23 . C22 . 116.77(14) yes
C7 . C23 . O24 . 120.59(14) yes
C22 . C23 . O24 . 122.34(15) yes
C23 . O24 . C25 . 116.68(13) yes
O24 . C25 . H252 . 107.2 no
O24 . C25 . H251 . 111.3 no
H252 . C25 . H251 . 109.1 no
O24 . C25 . H253 . 110.2 no
H252 . C25 . H253 . 109.8 no
H251 . C25 . H253 . 109.4 no
C22 . S26 . O27 . 107.05(8) yes
C22 . S26 . O28 . 106.84(8) yes
O27 . S26 . O28 . 119.17(8) yes
C22 . S26 . C29 . 105.73(8) yes
O27 . S26 . C29 . 108.17(8) yes
O28 . S26 . C29 . 109.09(8) yes
S26 . C29 . C30 . 119.83(13) yes
S26 . C29 . C53 . 117.83(13) yes
C30 . C29 . C53 . 121.92(16) yes
C29 . C30 . O31 . 125.33(15) yes
C29 . C30 . C32 . 116.45(15) yes
O31 . C30 . C32 . 117.93(15) yes
C30 . O31 . H311 . 115.6 no
C30 . C32 . S33 . 119.97(13) yes
C30 . C32 . C51 . 121.73(16) yes
S33 . C32 . C51 . 117.86(13) yes
C32 . S33 . O34 . 108.27(8) yes
C32 . S33 . O35 . 110.07(8) yes
O34 . S33 . O35 . 117.35(7) yes
C32 . S33 . C36 . 102.47(8) yes
O34 . S33 . C36 . 109.53(8) yes
O35 . S33 . C36 . 108.12(8) yes
S33 . C36 . C37 . 118.95(13) yes
S33 . C36 . C41 . 119.05(13) yes
C37 . C36 . C41 . 121.95(16) yes
C36 . C37 . C38 . 117.16(14) yes
C36 . C37 . O49 . 118.99(15) yes
C38 . C37 . O49 . 123.76(14) yes
S1 . C38 . C37 . 122.22(12) yes
S1 . C38 . C39 . 117.67(13) yes
C37 . C38 . C39 . 120.10(15) yes
C38 . C39 . C40 . 122.81(17) yes
C38 . C39 . H391 . 118.2 no
C40 . C39 . H391 . 119.0 no
C39 . C40 . C41 . 116.91(16) yes
C39 . C40 . C42 . 121.23(17) yes
C41 . C40 . C42 . 121.82(16) yes
C40 . C41 . C36 . 121.00(16) yes
C40 . C41 . H411 . 120.7 no
C36 . C41 . H411 . 118.3 no
C40 . C42 . C44 . 107.7(3) yes
C40 . C42 . C45 . 115.6(3) yes
C44 . C42 . C45 . 108.93(18) yes
C40 . C42 . C47 . 106.9(3) yes
C44 . C42 . C47 . 108.58(19) yes
C45 . C42 . C47 . 108.86(18) yes
C40 . C42 . C43 . 114.41(19) yes
C40 . C42 . C46 . 107.6(2) yes
C43 . C42 . C46 . 109.66(17) yes
C40 . C42 . C48 . 106.2(2) yes
C43 . C42 . C48 . 109.60(17) yes
C46 . C42 . C48 . 109.24(18) yes
C42 . C43 . H431 . 109.3 no
C42 . C43 . H433 . 111.5 no
H431 . C43 . H433 . 109.0 no
C42 . C43 . H432 . 111.3 no
H431 . C43 . H432 . 109.7 no
H433 . C43 . H432 . 105.9 no
C42 . C44 . H441 . 109.7 no
C42 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 108.7 no
C42 . C44 . H443 . 109.4 no
H441 . C44 . H443 . 111.1 no
H442 . C44 . H443 . 109.0 no
C42 . C45 . H452 . 110.2 no
C42 . C45 . H451 . 109.7 no
H452 . C45 . H451 . 109.2 no
C42 . C45 . H453 . 110.8 no
H452 . C45 . H453 . 109.4 no
H451 . C45 . H453 . 107.5 no
C42 . C46 . H462 . 108.4 no
C42 . C46 . H461 . 111.5 no
H462 . C46 . H461 . 112.0 no
C42 . C46 . H463 . 108.8 no
H462 . C46 . H463 . 108.2 no
H461 . C46 . H463 . 107.8 no
C42 . C47 . H471 . 108.6 no
C42 . C47 . H473 . 109.6 no
H471 . C47 . H473 . 108.7 no
C42 . C47 . H472 . 109.9 no
H471 . C47 . H472 . 109.8 no
H473 . C47 . H472 . 110.2 no
C42 . C48 . H481 . 108.4 no
C42 . C48 . H483 . 111.9 no
H481 . C48 . H483 . 111.7 no
C42 . C48 . H482 . 109.4 no
H481 . C48 . H482 . 107.0 no
H483 . C48 . H482 . 108.3 no
C37 . O49 . C50 . 115.94(14) yes
O49 . C50 . H501 . 108.4 no
O49 . C50 . H502 . 109.8 no
H501 . C50 . H502 . 108.6 no
O49 . C50 . H503 . 110.8 no
H501 . C50 . H503 . 110.7 no
H502 . C50 . H503 . 108.5 no
C32 . C51 . C52 . 121.67(17) yes
C32 . C51 . H511 . 117.9 no
C52 . C51 . H511 . 120.3 no
C51 . C52 . C53 . 116.90(16) yes
C51 . C52 . C54 . 121.15(17) yes
C53 . C52 . C54 . 121.91(17) yes
C52 . C53 . C29 . 121.30(16) yes
C52 . C53 . H531 . 121.3 no
C29 . C53 . H531 . 117.4 no
C52 . C54 . C55 . 111.26(18) yes
C52 . C54 . C56 . 111.56(19) yes
C55 . C54 . C56 . 110.2(3) yes
C52 . C54 . C57 . 107.2(2) yes
C55 . C54 . C57 . 107.8(3) yes
C56 . C54 . C57 . 108.6(3) yes
C54 . C55 . H553 . 109.0 no
C54 . C55 . H552 . 105.7 no
H553 . C55 . H552 . 110.3 no
C54 . C55 . H551 . 111.1 no
H553 . C55 . H551 . 110.5 no
H552 . C55 . H551 . 110.1 no
C54 . C56 . H561 . 109.3 no
C54 . C56 . H563 . 110.8 no
H561 . C56 . H563 . 108.7 no
C54 . C56 . H562 . 108.3 no
H561 . C56 . H562 . 107.7 no
H563 . C56 . H562 . 112.0 no
C54 . C57 . H571 . 106.5 no
C54 . C57 . H573 . 107.0 no
H571 . C57 . H573 . 111.3 no
C54 . C57 . H572 . 107.5 no
H571 . C57 . H572 . 108.8 no
H573 . C57 . H572 . 115.2 no
C20 . C58 . C59 . 110.78(16) yes
C20 . C58 . C60 . 111.25(16) yes
C59 . C58 . C60 . 106.28(19) yes
C20 . C58 . C61 . 109.30(16) yes
C59 . C58 . C61 . 112.53(17) yes
C60 . C58 . C61 . 106.6(2) yes
C58 . C59 . H591 . 109.2 no
C58 . C59 . H592 . 112.5 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 108.6 no
H591 . C59 . H593 . 108.5 no
H592 . C59 . H593 . 108.4 no
C58 . C60 . H602 . 107.0 no
C58 . C60 . H601 . 111.4 no
H602 . C60 . H601 . 108.5 no
C58 . C60 . H603 . 108.8 no
H602 . C60 . H603 . 110.0 no
H601 . C60 . H603 . 111.1 no
C58 . C61 . H612 . 108.2 no
C58 . C61 . H611 . 110.4 no
H612 . C61 . H611 . 109.5 no
C58 . C61 . H613 . 108.4 no
H612 . C61 . H613 . 109.5 no
H611 . C61 . H613 . 110.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . O2 . 1.4283(12) yes
S1 . O3 . 1.4374(12) yes
S1 . C4 . 1.7737(17) yes
S1 . C38 . 1.7952(16) yes
C4 . C5 . 1.395(2) yes
C4 . C13 . 1.387(2) yes
C5 . O6 . 1.365(2) yes
C5 . C10 . 1.375(2) yes
O6 . C7 . 1.3812(19) yes
C7 . C8 . 1.401(2) yes
C7 . C23 . 1.398(2) yes
C8 . S9 . 1.8009(17) yes
C8 . C20 . 1.428(2) yes
S9 . C10 . 1.7560(17) yes
S9 . O18 . 1.4261(14) yes
S9 . O19 . 1.4342(14) yes
C10 . C11 . 1.397(2) yes
C11 . C12 . 1.393(2) yes
C11 . H111 . 0.961 no
C12 . C13 . 1.402(2) yes
C12 . C14 . 1.533(2) yes
C13 . H131 . 0.957 no
C14 . C15 . 1.531(2) yes
C14 . C16 . 1.529(2) yes
C14 . C17 . 1.535(3) yes
C15 . H152 . 0.976 no
C15 . H151 . 0.971 no
C15 . H153 . 0.977 no
C16 . H162 . 0.999 no
C16 . H161 . 0.969 no
C16 . H163 . 0.974 no
C17 . H171 . 0.985 no
C17 . H173 . 1.001 no
C17 . H172 . 1.013 no
C20 . C21 . 1.391(2) yes
C20 . C58 . 1.547(2) yes
C21 . C22 . 1.388(2) yes
C21 . H211 . 0.948 no
C22 . C23 . 1.384(2) yes
C22 . S26 . 1.7897(17) yes
C23 . O24 . 1.3572(19) yes
O24 . C25 . 1.446(2) yes
C25 . H252 . 0.982 no
C25 . H251 . 0.976 no
C25 . H253 . 0.986 no
S26 . O27 . 1.4347(13) yes
S26 . O28 . 1.4368(13) yes
S26 . C29 . 1.7636(17) yes
C29 . C30 . 1.397(2) yes
C29 . C53 . 1.392(2) yes
C30 . O31 . 1.347(2) yes
C30 . C32 . 1.395(2) yes
O31 . H311 . 0.812 no
C32 . S33 . 1.7679(17) yes
C32 . C51 . 1.387(2) yes
S33 . O34 . 1.4352(13) yes
S33 . O35 . 1.4412(12) yes
S33 . C36 . 1.7777(17) yes
C36 . C37 . 1.404(2) yes
C36 . C41 . 1.387(2) yes
C37 . C38 . 1.397(2) yes
C37 . O49 . 1.3586(19) yes
C38 . C39 . 1.394(2) yes
C39 . C40 . 1.389(2) yes
C39 . H391 . 0.953 no
C40 . C41 . 1.394(3) yes
C40 . C42 . 1.537(2) yes
C41 . H411 . 0.979 no
C42 . C44 . 1.559(8) yes
C42 . C45 . 1.449(6) yes
C42 . C47 . 1.592(8) yes
C42 . C43 . 1.476(4) yes
C42 . C46 . 1.540(6) yes
C42 . C48 . 1.570(6) yes
C43 . H431 . 0.971 no
C43 . H433 . 0.968 no
C43 . H432 . 0.958 no
C44 . H441 . 0.973 no
C44 . H442 . 0.979 no
C44 . H443 . 0.984 no
C45 . H452 . 0.950 no
C45 . H451 . 0.953 no
C45 . H453 . 0.956 no
C46 . H462 . 0.973 no
C46 . H461 . 0.983 no
C46 . H463 . 0.971 no
C47 . H471 . 0.972 no
C47 . H473 . 0.978 no
C47 . H472 . 0.982 no
C48 . H481 . 0.986 no
C48 . H483 . 0.984 no
C48 . H482 . 0.981 no
O49 . C50 . 1.433(2) yes
C50 . H501 . 0.966 no
C50 . H502 . 0.983 no
C50 . H503 . 0.987 no
C51 . C52 . 1.397(3) yes
C51 . H511 . 0.961 no
C52 . C53 . 1.393(3) yes
C52 . C54 . 1.534(2) yes
C53 . H531 . 0.972 no
C54 . C55 . 1.524(3) yes
C54 . C56 . 1.504(4) yes
C54 . C57 . 1.534(4) yes
C55 . H553 . 0.983 no
C55 . H552 . 0.990 no
C55 . H551 . 0.987 no
C56 . H561 . 0.980 no
C56 . H563 . 0.994 no
C56 . H562 . 0.985 no
C57 . H571 . 0.984 no
C57 . H573 . 0.971 no
C57 . H572 . 0.976 no
C58 . C59 . 1.538(3) yes
C58 . C60 . 1.539(3) yes
C58 . C61 . 1.540(3) yes
C59 . H591 . 0.960 no
C59 . H592 . 0.962 no
C59 . H593 . 0.953 no
C60 . H602 . 0.978 no
C60 . H601 . 1.016 no
C60 . H603 . 0.988 no
C61 . H612 . 0.957 no
C61 . H611 . 1.000 no
C61 . H613 . 0.970 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H151 . O19 4_756 167 0.97 2.48 3.433(4) yes
C50 . H503 . O34 . 122 0.99 2.56 3.198(4) yes
C55 . H553 . O3 3_574 170 0.98 2.40 3.372(4) yes
C59 . H592 . O18 . 137 0.96 2.34 3.110(4) yes
C61 . H611 . O18 . 139 1.00 2.21 3.037(4) yes
O31 . H311 . O28 . 130 0.81 2.59 3.174(4) yes
O31 . H311 . O35 2_676 150 0.81 1.98 2.712(4) yes
