#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:05:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178420 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/41/4024164.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_4024164
loop_
_publ_author_name
'Hana Dvořáková'
'Jan Lang'
'Jiří Vlach'
'Jan Sýkora'
'Michal Čajan'
'Michal Himl'
'Michaela Pojarová'
'Ivan Stibor'
'Pavel Lhoták'
_publ_section_title
;
 Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and
 Crystal Structures, Conformational Behavior
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7157
_journal_page_last               7166
_journal_paper_doi               10.1021/jo070927i
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C46 H62 O4 S4'
_chemical_formula_sum            'C46 H62 O4 S4'
_chemical_formula_weight         807.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-04-25
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 114.360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.8552(10)
_cell_length_b                   19.5516(10)
_cell_length_c                   22.5968(10)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      9
_cell_volume                     9198.5(10)
_computing_cell_refinement       'CAD4 Express, (Straver, 1992)'
_computing_data_collection       'CAD4 Express, (Straver, 1992)'
_computing_data_reduction        'RC93 (Watkin, Prout & Lilley, 1994)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius Mach3'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28079
_diffrn_reflns_theta_full        59.956
_diffrn_reflns_theta_max         59.956
_diffrn_reflns_theta_min         3.101
_diffrn_standards_decay_%        2.17
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
 Azimutal absorption correction (North et al., 1968) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       cubem
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4982
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000681
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 13.0 12.9 11.9 3.81 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0665
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0637
_reflns_limit_h_max              23
_reflns_limit_h_min              -25
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4982
_reflns_number_total             6825
_reflns_threshold_expression     I>1.96u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.8355(8)
_oxford_structure_analysis_title 'MH1 22/09/03 MERENI'
_cod_data_source_file            jo070927i-File009.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4024164
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-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
S2 S 0.57266(3) 0.05146(4) 0.72695(3) 0.0566 1.0000 Uani . . . . . .
S8 S 0.75271(3) 0.22225(3) 0.90130(3) 0.0546 1.0000 Uani . . . . . .
S14 S 0.94447(3) 0.05391(4) 0.89992(4) 0.0688 1.0000 Uani . . . . . .
S20 S 0.76520(3) -0.10781(4) 0.71246(3) 0.0626 1.0000 Uani . . . . . .
O29 O 0.70698(9) 0.01735(10) 0.73501(10) 0.0617 1.0000 Uani . . . . . .
O30 O 0.68552(8) 0.14680(9) 0.77464(8) 0.0523 1.0000 Uani . . . . . .
O31 O 0.82234(9) 0.12992(12) 0.84405(9) 0.0710 1.0000 Uani . . . . . .
O32 O 0.87923(10) -0.01297(11) 0.76691(10) 0.0678 1.0000 Uani . . . . . .
C1 C 0.60319(13) -0.02885(14) 0.71596(12) 0.0520 1.0000 Uani . . . . . .
C3 C 0.61925(11) 0.07703(14) 0.80925(12) 0.0503 1.0000 Uani . . . . . .
C4 C 0.60442(13) 0.05238(15) 0.85901(14) 0.0581 1.0000 Uani . . . . . .
C5 C 0.63470(13) 0.07764(16) 0.92248(14) 0.0600 1.0000 Uani . . . . . .
C6 C 0.68053(12) 0.12827(15) 0.93372(13) 0.0544 1.0000 Uani . . . . . .
C7 C 0.69626(11) 0.15346(13) 0.88537(12) 0.0495 1.0000 Uani . . . . . .
C9 C 0.82669(11) 0.17878(13) 0.94343(13) 0.0497 1.0000 Uani . . . . . .
C10 C 0.85998(12) 0.18780(13) 1.00993(13) 0.0515 1.0000 Uani . . . . . .
C11 C 0.91943(12) 0.15730(14) 1.04403(13) 0.0541 1.0000 Uani . . . . . .
C12 C 0.94385(12) 0.11639(14) 1.00881(14) 0.0561 1.0000 Uani . . . . . .
C13 C 0.91099(12) 0.10647(15) 0.94243(14) 0.0564 1.0000 Uani . . . . . .
C15 C 0.88565(12) -0.01233(15) 0.87635(13) 0.0575 1.0000 Uani . . . . . .
C16 C 0.86746(15) -0.04009(16) 0.92210(14) 0.0641 1.0000 Uani . . . . . .
C17 C 0.81839(15) -0.08817(15) 0.90622(14) 0.0633 1.0000 Uani . . . . . .
C18 C 0.78895(15) -0.10876(15) 0.84203(14) 0.0610 1.0000 Uani . . . . . .
C19 C 0.80823(13) -0.08183(14) 0.79540(13) 0.0559 1.0000 Uani . . . . . .
C21 C 0.68547(13) -0.09840(14) 0.70613(12) 0.0549 1.0000 Uani . . . . . .
C22 C 0.64206(15) -0.15217(15) 0.68461(14) 0.0599 1.0000 Uani . . . . . .
C23 C 0.57837(14) -0.14565(14) 0.67644(14) 0.0582 1.0000 Uani . . . . . .
C24 C 0.56061(14) -0.08402(15) 0.69477(13) 0.0572 1.0000 Uani . . . . . .
C25 C 0.66530(12) -0.03502(14) 0.71937(12) 0.0500 1.0000 Uani . . . . . .
C26 C 0.66573(11) 0.12721(13) 0.82220(12) 0.0485 1.0000 Uani . . . . . .
C27 C 0.85225(12) 0.13906(14) 0.90878(13) 0.0539 1.0000 Uani . . . . . .
C28 C 0.85718(13) -0.03487(15) 0.81227(13) 0.0556 1.0000 Uani . . . . . .
C39 C 0.53078(18) -0.20563(16) 0.64847(18) 0.0764 1.0000 Uani . . . . . .
C43 C 0.61499(18) 0.05322(19) 0.97570(17) 0.0787 1.0000 Uani . . . . . .
C47 C 0.95518(16) 0.16581(19) 1.11761(15) 0.0768 1.0000 Uani . . . . . .
C51 C 0.7989(2) -0.1167(2) 0.95842(18) 0.0887 1.0000 Uani . . . . . .
C33 C 0.65168(16) 0.20610(16) 0.73601(15) 0.0681 1.0000 Uani . . . . . .
C34 C 0.6730(2) 0.2149(2) 0.6824(2) 0.0971 1.0000 Uani . . . . . .
C36 C 0.8479(2) 0.0469(2) 0.73116(19) 0.0886 1.0000 Uani D . . . . .
C37 C 0.8732(3) 0.0675(5) 0.6852(4) 0.1834 1.0000 Uani D . . . . .
C40 C 0.5564(2) -0.26891(18) 0.6900(3) 0.1010 1.0000 Uani . . . . . .
C41 C 0.5240(2) -0.2200(2) 0.5791(2) 0.1044 1.0000 Uani . . . . . .
C42 C 0.4651(2) -0.1894(2) 0.6471(2) 0.0989 1.0000 Uani . . . . . .
C481 C 0.9289(4) 0.2120(5) 1.1452(3) 0.1131 0.6000 Uani . . . . . .
C491 C 1.0269(3) 0.1835(4) 1.1309(3) 0.1009 0.6000 Uani . . . . . .
C501 C 0.9609(4) 0.0899(4) 1.1458(3) 0.1040 0.6000 Uani . . . . . .
C502 C 0.9065(6) 0.1523(9) 1.1531(5) 0.1155 0.4000 Uani . . . . . .
C482 C 0.9668(5) 0.2505(6) 1.1307(5) 0.1022 0.4000 Uani . . . . . .
C492 C 1.0154(4) 0.1354(6) 1.1521(4) 0.0888 0.4000 Uani . . . . . .
C44 C 0.5969(3) -0.0216(3) 0.9689(3) 0.1295 1.0000 Uani . . . . . .
C45 C 0.5530(4) 0.0919(4) 0.9662(4) 0.1890 1.0000 Uani . . . . . .
C46 C 0.6675(4) 0.0628(5) 1.0415(2) 0.1929 1.0000 Uani . . . . . .
C52 C 0.7876(3) -0.0573(3) 0.9970(3) 0.1301 1.0000 Uani . . . . . .
C53 C 0.8527(4) -0.1619(3) 1.0044(3) 0.1630 1.0000 Uani . . . . . .
C54 C 0.7370(4) -0.1566(4) 0.9296(3) 0.1643 1.0000 Uani . . . . . .
C38 C 0.9406(5) 0.0627(7) 0.6960(7) 0.2855 1.0000 Uani D . . . . .
C351 C 0.6529(5) 0.1622(3) 0.6306(3) 0.1101 0.6000 Uani . . . . . .
C352 C 0.7300(12) 0.1941(14) 0.6806(13) 0.2218 0.4000 Uani . . . . . .
H41 H 0.5684 0.0124 0.8484 0.0698 1.0000 Uiso R . . . . .
H61 H 0.7049 0.1489 0.9826 0.0633 1.0000 Uiso R . . . . .
H101 H 0.8390 0.2191 1.0358 0.0590 1.0000 Uiso R . . . . .
H121 H 0.9902 0.0916 1.0342 0.0635 1.0000 Uiso R . . . . .
H161 H 0.8921 -0.0238 0.9724 0.0746 1.0000 Uiso R . . . . .
H181 H 0.7503 -0.1462 0.8277 0.0720 1.0000 Uiso R . . . . .
H221 H 0.6582 -0.2007 0.6736 0.0712 1.0000 Uiso R . . . . .
H241 H 0.5126 -0.0785 0.6927 0.0684 1.0000 Uiso R . . . . .
H331 H 0.6634 0.2518 0.7664 0.0764 1.0000 Uiso R . . . . .
H332 H 0.6002 0.1974 0.7157 0.0764 1.0000 Uiso R . . . . .
H341 H 0.6680 0.2695 0.6720 0.1148 1.0000 Uiso R . . . . .
H342 H 0.6377 0.1869 0.6415 0.1148 1.0000 Uiso R . . . . .
H343 H 0.7251 0.2160 0.7044 0.1148 1.0000 Uiso R . . . . .
H344 H 0.6544 0.2640 0.6596 0.1148 1.0000 Uiso R . . . . .
H361 H 0.8538 0.0884 0.7651 0.1130 1.0000 Uiso R . . . . .
H362 H 0.7970 0.0360 0.7039 0.1130 1.0000 Uiso R . . . . .
H371 H 0.8608 0.1216 0.6765 0.2357 1.0000 Uiso R . . . . .
H372 H 0.8452 0.0389 0.6405 0.2357 1.0000 Uiso R . . . . .
H401 H 0.5227 -0.3109 0.6701 0.1291 1.0000 Uiso R . . . . .
H402 H 0.5620 -0.2581 0.7394 0.1291 1.0000 Uiso R . . . . .
H403 H 0.6027 -0.2826 0.6904 0.1291 1.0000 Uiso R . . . . .
H411 H 0.4903 -0.2619 0.5584 0.1258 1.0000 Uiso R . . . . .
H412 H 0.5706 -0.2333 0.5803 0.1258 1.0000 Uiso R . . . . .
H413 H 0.5058 -0.1741 0.5494 0.1258 1.0000 Uiso R . . . . .
H421 H 0.4332 -0.2329 0.6271 0.1203 1.0000 Uiso R . . . . .
H422 H 0.4702 -0.1795 0.6965 0.1203 1.0000 Uiso R . . . . .
H423 H 0.4456 -0.1445 0.6172 0.1203 1.0000 Uiso R . . . . .
H4911 H 1.0548 0.1900 1.1831 0.1053 0.6000 Uiso R . . . . .
H4912 H 1.0472 0.1416 1.1135 0.1053 0.6000 Uiso R . . . . .
H4913 H 1.0281 0.2304 1.1058 0.1053 0.6000 Uiso R . . . . .
H5011 H 0.9861 0.0917 1.1985 0.1210 0.6000 Uiso R . . . . .
H5012 H 0.9877 0.0584 1.1259 0.1210 0.6000 Uiso R . . . . .
H5013 H 0.9131 0.0688 1.1322 0.1210 0.6000 Uiso R . . . . .
H4811 H 0.9578 0.2135 1.1976 0.1237 0.6000 Uiso R . . . . .
H4812 H 0.9281 0.2615 1.1242 0.1237 0.6000 Uiso R . . . . .
H4813 H 0.8801 0.1958 1.1360 0.1237 0.6000 Uiso R . . . . .
H5021 H 0.9332 0.1587 1.2063 0.1415 0.4000 Uiso R . . . . .
H5022 H 0.8872 0.1007 1.1436 0.1415 0.4000 Uiso R . . . . .
H5023 H 0.8676 0.1893 1.1359 0.1415 0.4000 Uiso R . . . . .
H4921 H 1.0324 0.1479 1.2036 0.0991 0.4000 Uiso R . . . . .
H4922 H 1.0499 0.1543 1.1340 0.0991 0.4000 Uiso R . . . . .
H4923 H 1.0107 0.0802 1.1459 0.0991 0.4000 Uiso R . . . . .
H4821 H 0.9925 0.2601 1.1823 0.1052 0.4000 Uiso R . . . . .
H4822 H 0.9956 0.2696 1.1053 0.1052 0.4000 Uiso R . . . . .
H4823 H 0.9209 0.2766 1.1120 0.1052 0.4000 Uiso R . . . . .
H441 H 0.5832 -0.0364 1.0080 0.1633 1.0000 Uiso R . . . . .
H442 H 0.6377 -0.0523 0.9716 0.1633 1.0000 Uiso R . . . . .
H443 H 0.5565 -0.0302 0.9222 0.1633 1.0000 Uiso R . . . . .
H451 H 0.5372 0.0758 1.0034 0.2647 1.0000 Uiso R . . . . .
H452 H 0.5619 0.1468 0.9701 0.2647 1.0000 Uiso R . . . . .
H453 H 0.5159 0.0799 0.9183 0.2647 1.0000 Uiso R . . . . .
H461 H 0.6518 0.0448 1.0782 0.2333 1.0000 Uiso R . . . . .
H462 H 0.6800 0.1169 1.0495 0.2333 1.0000 Uiso R . . . . .
H463 H 0.7094 0.0336 1.0448 0.2333 1.0000 Uiso R . . . . .
H521 H 0.7737 -0.0775 1.0343 0.1716 1.0000 Uiso R . . . . .
H522 H 0.8315 -0.0274 1.0198 0.1716 1.0000 Uiso R . . . . .
H523 H 0.7493 -0.0248 0.9640 0.1716 1.0000 Uiso R . . . . .
H531 H 0.8392 -0.1824 1.0419 0.2033 1.0000 Uiso R . . . . .
H532 H 0.8964 -0.1316 1.0270 0.2033 1.0000 Uiso R . . . . .
H533 H 0.8611 -0.2039 0.9772 0.2033 1.0000 Uiso R . . . . .
H541 H 0.7253 -0.1758 0.9687 0.2061 1.0000 Uiso R . . . . .
H542 H 0.7421 -0.1995 0.9013 0.2061 1.0000 Uiso R . . . . .
H543 H 0.6986 -0.1231 0.8982 0.2061 1.0000 Uiso R . . . . .
H381 H 0.9434 0.0834 0.6524 0.3735 1.0000 Uiso R . . . . .
H382 H 0.9717 0.0922 0.7382 0.3735 1.0000 Uiso R . . . . .
H383 H 0.9560 0.0094 0.7022 0.3735 1.0000 Uiso R . . . . .
H3511 H 0.6718 0.1753 0.5949 0.1391 0.6000 Uiso R . . . . .
H3512 H 0.6714 0.1124 0.6516 0.1391 0.6000 Uiso R . . . . .
H3513 H 0.6006 0.1604 0.6069 0.1391 0.6000 Uiso R . . . . .
H3521 H 0.7310 0.2072 0.6342 0.2872 0.4000 Uiso R . . . . .
H3522 H 0.7679 0.2218 0.7195 0.2872 0.4000 Uiso R . . . . .
H3523 H 0.7375 0.1393 0.6890 0.2872 0.4000 Uiso R . . . . .
H311 H 0.7864 0.1462 0.8296 0.0500 1.0000 Uiso R . . . . .
H291 H 0.6940 0.0574 0.7397 0.0500 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 57.7997
0.0030 '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'
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'
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
C1 . S2 . C3 . 107.00(12) yes
C7 . S8 . C9 . 101.27(12) yes
C13 . S14 . C15 . 98.14(13) yes
C19 . S20 . C21 . 99.03(12) yes
C25 . O29 . H291 . 118.9 no
C26 . O30 . C33 . 114.9(2) yes
C27 . O31 . H311 . 111.1 no
C28 . O32 . C36 . 114.8(2) yes
S2 . C1 . C24 . 118.1(2) yes
S2 . C1 . C25 . 121.2(2) yes
C24 . C1 . C25 . 120.1(2) yes
S2 . C3 . C4 . 120.3(2) yes
S2 . C3 . C26 . 119.5(2) yes
C4 . C3 . C26 . 119.8(2) yes
C3 . C4 . C5 . 121.6(3) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 117.2(3) yes
C4 . C5 . C43 . 121.0(3) yes
C6 . C5 . C43 . 121.7(3) yes
C5 . C6 . C7 . 122.4(2) yes
C5 . C6 . H61 . 118.9 no
C7 . C6 . H61 . 118.7 no
S8 . C7 . C6 . 120.75(19) yes
S8 . C7 . C26 . 119.6(2) yes
C6 . C7 . C26 . 119.6(3) yes
S8 . C9 . C10 . 119.67(19) yes
S8 . C9 . C27 . 119.54(19) yes
C10 . C9 . C27 . 120.7(2) yes
C9 . C10 . C11 . 121.3(2) yes
C9 . C10 . H101 . 119.2 no
C11 . C10 . H101 . 119.4 no
C10 . C11 . C12 . 117.3(2) yes
C10 . C11 . C47 . 121.2(3) yes
C12 . C11 . C47 . 121.5(2) yes
C11 . C12 . C13 . 122.1(2) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 118.9 no
S14 . C13 . C12 . 120.2(2) yes
S14 . C13 . C27 . 120.1(2) yes
C12 . C13 . C27 . 119.7(2) yes
S14 . C15 . C16 . 119.1(2) yes
S14 . C15 . C28 . 120.8(2) yes
C16 . C15 . C28 . 120.0(3) yes
C15 . C16 . C17 . 122.3(3) yes
C15 . C16 . H161 . 118.9 no
C17 . C16 . H161 . 118.9 no
C16 . C17 . C18 . 117.3(3) yes
C16 . C17 . C51 . 120.5(3) yes
C18 . C17 . C51 . 122.2(3) yes
C17 . C18 . C19 . 120.7(3) yes
C17 . C18 . H181 . 119.5 no
C19 . C18 . H181 . 119.8 no
S20 . C19 . C18 . 118.2(2) yes
S20 . C19 . C28 . 120.8(2) yes
C18 . C19 . C28 . 121.0(3) yes
S20 . C21 . C22 . 120.7(2) yes
S20 . C21 . C25 . 119.5(2) yes
C22 . C21 . C25 . 119.7(2) yes
C21 . C22 . C23 . 122.2(3) yes
C21 . C22 . H221 . 118.8 no
C23 . C22 . H221 . 119.0 no
C22 . C23 . C24 . 117.2(3) yes
C22 . C23 . C39 . 120.3(3) yes
C24 . C23 . C39 . 122.5(3) yes
C1 . C24 . C23 . 121.6(3) yes
C1 . C24 . H241 . 119.2 no
C23 . C24 . H241 . 119.2 no
C21 . C25 . C1 . 118.9(2) yes
C21 . C25 . O29 . 118.2(2) yes
C1 . C25 . O29 . 123.0(2) yes
C7 . C26 . C3 . 119.4(2) yes
C7 . C26 . O30 . 120.4(2) yes
C3 . C26 . O30 . 120.0(2) yes
C13 . C27 . C9 . 118.8(2) yes
C13 . C27 . O31 . 118.3(2) yes
C9 . C27 . O31 . 122.9(2) yes
C15 . C28 . O32 . 121.1(3) yes
C15 . C28 . C19 . 118.5(3) yes
O32 . C28 . C19 . 120.3(2) yes
C23 . C39 . C40 . 109.8(3) yes
C23 . C39 . C41 . 108.3(3) yes
C40 . C39 . C41 . 109.4(3) yes
C23 . C39 . C42 . 111.8(3) yes
C40 . C39 . C42 . 108.0(3) yes
C41 . C39 . C42 . 109.5(4) yes
C5 . C43 . C44 . 112.4(3) yes
C5 . C43 . C45 . 106.9(4) yes
C44 . C43 . C45 . 105.3(5) yes
C5 . C43 . C46 . 111.7(3) yes
C44 . C43 . C46 . 107.4(5) yes
C45 . C43 . C46 . 113.1(5) yes
C11 . C47 . C481 . 115.3(3) yes
C11 . C47 . C491 . 106.2(4) yes
C481 . C47 . C491 . 112.6(6) yes
C11 . C47 . C501 . 104.5(3) yes
C481 . C47 . C501 . 114.3(6) yes
C491 . C47 . C501 . 102.7(5) yes
C11 . C47 . C502 . 110.4(5) yes
C481 . C47 . C502 . 51.0(6) yes
C491 . C47 . C502 . 143.5(5) yes
C501 . C47 . C502 . 67.4(6) yes
C11 . C47 . C482 . 105.8(4) yes
C481 . C47 . C482 . 48.6(6) yes
C491 . C47 . C482 . 71.0(6) yes
C501 . C47 . C482 . 149.6(5) yes
C502 . C47 . C482 . 99.4(7) yes
C11 . C47 . C492 . 121.3(5) yes
C481 . C47 . C492 . 122.8(5) yes
C502 . C47 . C492 . 111.6(7) yes
C482 . C47 . C492 . 105.7(6) yes
C17 . C51 . C52 . 109.4(3) yes
C17 . C51 . C53 . 109.2(4) yes
C52 . C51 . C53 . 109.2(4) yes
C17 . C51 . C54 . 112.1(4) yes
C52 . C51 . C54 . 106.8(5) yes
C53 . C51 . C54 . 110.2(5) yes
O30 . C33 . C34 . 107.8(3) yes
O30 . C33 . H331 . 109.9 no
C34 . C33 . H331 . 109.8 no
O30 . C33 . H332 . 110.0 no
C34 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.7 no
C33 . C34 . C351 . 117.7(5) yes
C33 . C34 . C352 . 128.2(10) yes
C33 . C34 . H341 . 104.4 no
C351 . C34 . H341 . 122.6 no
C352 . C34 . H341 . 107.2 no
C33 . C34 . H342 . 104.9 no
C352 . C34 . H342 . 101.8 no
H341 . C34 . H342 . 109.5 no
C33 . C34 . H343 . 107.2 no
C351 . C34 . H343 . 107.4 no
H341 . C34 . H343 . 94.3 no
H342 . C34 . H343 . 133.3 no
C33 . C34 . H344 . 106.9 no
C351 . C34 . H344 . 107.8 no
C352 . C34 . H344 . 115.7 no
H342 . C34 . H344 . 91.9 no
H343 . C34 . H344 . 109.8 no
O32 . C36 . C37 . 112.2(4) yes
O32 . C36 . H361 . 108.9 no
C37 . C36 . H361 . 109.2 no
O32 . C36 . H362 . 109.1 no
C37 . C36 . H362 . 107.5 no
H361 . C36 . H362 . 109.8 no
C36 . C37 . C38 . 124.9(7) yes
C36 . C37 . H371 . 104.4 no
C38 . C37 . H371 . 105.7 no
C36 . C37 . H372 . 105.3 no
C38 . C37 . H372 . 107.2 no
H371 . C37 . H372 . 108.6 no
C39 . C40 . H401 . 109.5 no
C39 . C40 . H402 . 109.1 no
H401 . C40 . H402 . 109.6 no
C39 . C40 . H403 . 109.4 no
H401 . C40 . H403 . 109.8 no
H402 . C40 . H403 . 109.5 no
C39 . C41 . H411 . 109.4 no
C39 . C41 . H412 . 109.4 no
H411 . C41 . H412 . 110.0 no
C39 . C41 . H413 . 109.1 no
H411 . C41 . H413 . 109.4 no
H412 . C41 . H413 . 109.6 no
C39 . C42 . H421 . 109.3 no
C39 . C42 . H422 . 109.1 no
H421 . C42 . H422 . 109.5 no
C39 . C42 . H423 . 109.2 no
H421 . C42 . H423 . 109.9 no
H422 . C42 . H423 . 109.8 no
C47 . C481 . H4811 . 109.1 no
C47 . C481 . H4812 . 108.9 no
H4811 . C481 . H4812 . 110.4 no
C47 . C481 . H4813 . 109.1 no
H4811 . C481 . H4813 . 108.9 no
H4812 . C481 . H4813 . 110.4 no
C47 . C491 . H4911 . 109.3 no
C47 . C491 . H4912 . 109.2 no
H4911 . C491 . H4912 . 109.3 no
C47 . C491 . H4913 . 109.5 no
H4911 . C491 . H4913 . 109.7 no
H4912 . C491 . H4913 . 109.8 no
C47 . C501 . H5011 . 108.9 no
C47 . C501 . H5012 . 109.3 no
H5011 . C501 . H5012 . 109.7 no
C47 . C501 . H5013 . 109.4 no
H5011 . C501 . H5013 . 109.7 no
H5012 . C501 . H5013 . 109.8 no
C47 . C502 . H5021 . 109.3 no
C47 . C502 . H5022 . 110.8 no
H5021 . C502 . H5022 . 108.5 no
C47 . C502 . H5023 . 109.8 no
H5021 . C502 . H5023 . 108.4 no
H5022 . C502 . H5023 . 110.1 no
C47 . C482 . H4821 . 109.6 no
C47 . C482 . H4822 . 109.2 no
H4821 . C482 . H4822 . 109.1 no
C47 . C482 . H4823 . 109.7 no
H4821 . C482 . H4823 . 110.1 no
H4822 . C482 . H4823 . 109.1 no
C47 . C492 . H4921 . 109.3 no
C47 . C492 . H4922 . 110.1 no
H4921 . C492 . H4922 . 109.3 no
C47 . C492 . H4923 . 109.1 no
H4921 . C492 . H4923 . 109.4 no
H4922 . C492 . H4923 . 109.6 no
C43 . C44 . H441 . 109.4 no
C43 . C44 . H442 . 109.6 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 109.5 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 109.3 no
C43 . C45 . H452 . 110.0 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 109.0 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H461 . 109.6 no
C43 . C46 . H462 . 109.7 no
H461 . C46 . H462 . 109.5 no
C43 . C46 . H463 . 109.1 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C51 . C52 . H521 . 109.6 no
C51 . C52 . H522 . 109.7 no
H521 . C52 . H522 . 109.5 no
C51 . C52 . H523 . 109.1 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C51 . C53 . H531 . 109.6 no
C51 . C53 . H532 . 109.3 no
H531 . C53 . H532 . 109.5 no
C51 . C53 . H533 . 109.4 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C51 . C54 . H541 . 109.2 no
C51 . C54 . H542 . 110.0 no
H541 . C54 . H542 . 109.5 no
C51 . C54 . H543 . 109.2 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C37 . C38 . H381 . 106.0 no
C37 . C38 . H382 . 112.0 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 110.3 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C34 . C351 . H3511 . 109.5 no
C34 . C351 . H3512 . 109.7 no
H3511 . C351 . H3512 . 109.5 no
C34 . C351 . H3513 . 109.2 no
H3511 . C351 . H3513 . 109.5 no
H3512 . C351 . H3513 . 109.5 no
C34 . C352 . H3521 . 110.7 no
C34 . C352 . H3522 . 106.0 no
H3521 . C352 . H3522 . 109.5 no
C34 . C352 . H3523 . 111.6 no
H3521 . C352 . H3523 . 109.5 no
H3522 . C352 . H3523 . 109.5 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
S2 . C1 . 1.777(3) yes
S2 . C3 . 1.791(3) yes
S8 . C7 . 1.794(3) yes
S8 . C9 . 1.777(2) yes
S14 . C13 . 1.781(3) yes
S14 . C15 . 1.783(3) yes
S20 . C19 . 1.794(3) yes
S20 . C21 . 1.778(3) yes
O29 . C25 . 1.343(3) yes
O29 . H291 . 0.861 no
O30 . C26 . 1.381(3) yes
O30 . C33 . 1.465(3) yes
O31 . C27 . 1.347(3) yes
O31 . H311 . 0.814 no
O32 . C28 . 1.383(3) yes
O32 . C36 . 1.435(4) yes
C1 . C24 . 1.398(4) yes
C1 . C25 . 1.395(4) yes
C3 . C4 . 1.388(4) yes
C3 . C26 . 1.386(4) yes
C4 . C5 . 1.400(4) yes
C4 . H41 . 1.088 no
C5 . C6 . 1.386(4) yes
C5 . C43 . 1.525(5) yes
C6 . C7 . 1.374(4) yes
C6 . H61 . 1.088 no
C7 . C26 . 1.402(4) yes
C9 . C10 . 1.387(4) yes
C9 . C27 . 1.391(4) yes
C10 . C11 . 1.390(4) yes
C10 . H101 . 1.086 no
C11 . C12 . 1.397(4) yes
C11 . C47 . 1.529(4) yes
C12 . C13 . 1.387(4) yes
C12 . H121 . 1.089 no
C13 . C27 . 1.394(4) yes
C15 . C16 . 1.375(4) yes
C15 . C28 . 1.392(4) yes
C16 . C17 . 1.392(4) yes
C16 . H161 . 1.086 no
C17 . C18 . 1.383(4) yes
C17 . C51 . 1.528(5) yes
C18 . C19 . 1.402(4) yes
C18 . H181 . 1.088 no
C19 . C28 . 1.374(4) yes
C21 . C22 . 1.388(4) yes
C21 . C25 . 1.397(4) yes
C22 . C23 . 1.396(4) yes
C22 . H221 . 1.084 no
C23 . C24 . 1.388(4) yes
C23 . C39 . 1.546(4) yes
C24 . H241 . 1.085 no
C39 . C40 . 1.516(6) yes
C39 . C41 . 1.537(6) yes
C39 . C42 . 1.523(6) yes
C43 . C44 . 1.511(6) yes
C43 . C45 . 1.540(7) yes
C43 . C46 . 1.488(7) yes
C47 . C481 . 1.369(7) yes
C47 . C491 . 1.578(8) yes
C47 . C501 . 1.599(8) yes
C47 . C502 . 1.640(11) yes
C47 . C482 . 1.684(11) yes
C47 . C492 . 1.404(8) yes
C51 . C52 . 1.537(6) yes
C51 . C53 . 1.522(7) yes
C51 . C54 . 1.508(8) yes
C33 . C34 . 1.490(5) yes
C33 . H331 . 1.091 no
C33 . H332 . 1.086 no
C34 . C351 . 1.483(8) yes
C34 . C352 . 1.38(2) yes
C34 . H341 . 1.089 no
C34 . H342 . 1.090 no
C34 . H343 . 1.086 no
C34 . H344 . 1.089 no
C36 . C37 . 1.441(5) yes
C36 . H361 . 1.087 no
C36 . H362 . 1.088 no
C37 . C38 . 1.458(8) yes
C37 . H371 . 1.091 no
C37 . H372 . 1.100 no
C40 . H401 . 1.088 no
C40 . H402 . 1.091 no
C40 . H403 . 1.088 no
C41 . H411 . 1.088 no
C41 . H412 . 1.085 no
C41 . H413 . 1.094 no
C42 . H421 . 1.089 no
C42 . H422 . 1.091 no
C42 . H423 . 1.085 no
C481 . H4811 . 1.094 no
C481 . H4812 . 1.074 no
C481 . H4813 . 1.094 no
C491 . H4911 . 1.092 no
C491 . H4912 . 1.091 no
C491 . H4913 . 1.085 no
C501 . H5011 . 1.090 no
C501 . H5012 . 1.087 no
C501 . H5013 . 1.088 no
C502 . H5021 . 1.108 no
C502 . H5022 . 1.085 no
C502 . H5023 . 1.087 no
C482 . H4821 . 1.086 no
C482 . H4822 . 1.100 no
C482 . H4823 . 1.085 no
C492 . H4921 . 1.093 no
C492 . H4922 . 1.090 no
C492 . H4923 . 1.088 no
C44 . H441 . 1.090 no
C44 . H442 . 1.090 no
C44 . H443 . 1.090 no
C45 . H451 . 1.090 no
C45 . H452 . 1.090 no
C45 . H453 . 1.090 no
C46 . H461 . 1.090 no
C46 . H462 . 1.090 no
C46 . H463 . 1.090 no
C52 . H521 . 1.090 no
C52 . H522 . 1.090 no
C52 . H523 . 1.090 no
C53 . H531 . 1.090 no
C53 . H532 . 1.090 no
C53 . H533 . 1.090 no
C54 . H541 . 1.090 no
C54 . H542 . 1.090 no
C54 . H543 . 1.090 no
C38 . H381 . 1.090 no
C38 . H382 . 1.090 no
C38 . H383 . 1.090 no
C351 . H3511 . 1.090 no
C351 . H3512 . 1.090 no
C351 . H3513 . 1.090 no
C352 . H3521 . 1.090 no
C352 . H3522 . 1.090 no
C352 . H3523 . 1.090 no
