#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/41/4024162.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_4024162
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         'C42 H52 O4 S4'
_chemical_formula_sum            'C42 H52 O4 S4'
_chemical_formula_weight         749.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-04-24
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 99.552(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.006(2)
_cell_length_b                   20.624(2)
_cell_length_c                   20.815(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      38
_cell_measurement_theta_min      17
_cell_volume                     4236.1(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    'USER DEFINED STRUCTURE SOLUTION'
_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  0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13784
_diffrn_reflns_theta_full        59.937
_diffrn_reflns_theta_max         59.937
_diffrn_reflns_theta_min         3.037
_diffrn_standards_decay_%        1.48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.79
_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    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2258
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.003279
_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: 
 1.64 -0.175 1.22 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0901
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0594
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2794
_reflns_number_total             6274
_reflns_threshold_expression     I>1.96u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2768(7)
_oxford_structure_analysis_title 'DIMETHOXY TERCBUTIL 30/05/00'
_cod_data_source_file            jo070927i-File007.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      'P 21/c'
_cod_database_code               4024162
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
S2 S 0.1146(2) 0.21495(9) 0.66337(9) 0.0499 1.0000 Uani . . . . . .
S8 S -0.1092(2) 0.41000(9) 0.49896(9) 0.0450 1.0000 Uani . . . . . .
S14 S -0.1471(2) 0.24271(8) 0.29178(9) 0.0419 1.0000 Uani . . . . . .
S20 S 0.0946(2) 0.05054(9) 0.45437(9) 0.0492 1.0000 Uani . . . . . .
O29 O -0.0073(5) 0.1484(3) 0.5371(2) 0.0551 1.0000 Uani D . . . . .
O30 O -0.0981(5) 0.2801(2) 0.5638(2) 0.0421 1.0000 Uani . . . . . .
O31 O -0.1731(6) 0.2838(2) 0.4240(2) 0.0532 1.0000 Uani D . . . . .
O32 O -0.1273(5) 0.1118(2) 0.3556(2) 0.0512 1.0000 Uani . . . . . .
C1 C 0.1933(8) 0.1572(3) 0.6183(3) 0.0405 1.0000 Uani . . . . . .
C3 C 0.1331(8) 0.2887(3) 0.6203(3) 0.0388 1.0000 Uani . . . . . .
C4 C 0.2534(9) 0.3215(4) 0.6294(3) 0.0491 1.0000 Uani . . . . . .
C5 C 0.2724(8) 0.3799(4) 0.5989(4) 0.0499 1.0000 Uani . . . . . .
C6 C 0.1608(8) 0.4044(3) 0.5574(3) 0.0415 1.0000 Uani . . . . . .
C7 C 0.0345(8) 0.3722(3) 0.5464(3) 0.0392 1.0000 Uani . . . . . .
C9 C -0.0874(7) 0.3928(3) 0.4181(3) 0.0349 1.0000 Uani . . . . . .
C10 C -0.0376(7) 0.4406(3) 0.3815(3) 0.0414 1.0000 Uani . . . . . .
C11 C -0.0287(7) 0.4315(3) 0.3154(3) 0.0389 1.0000 Uani . . . . . .
C12 C -0.0673(7) 0.3700(3) 0.2892(3) 0.0389 1.0000 Uani . . . . . .
C13 C -0.1147(7) 0.3222(3) 0.3252(3) 0.0344 1.0000 Uani . . . . . .
C15 C 0.0012(7) 0.2053(3) 0.3362(3) 0.0362 1.0000 Uani . . . . . .
C16 C 0.1246(8) 0.2362(4) 0.3403(3) 0.0460 1.0000 Uani . . . . . .
C17 C 0.2403(8) 0.2110(4) 0.3787(3) 0.0438 1.0000 Uani . . . . . .
C18 C 0.2283(8) 0.1534(4) 0.4112(3) 0.0477 1.0000 Uani . . . . . .
C19 C 0.1048(8) 0.1213(3) 0.4062(3) 0.0382 1.0000 Uani . . . . . .
C21 C 0.1817(8) 0.0820(3) 0.5294(3) 0.0424 1.0000 Uani . . . . . .
C22 C 0.3116(8) 0.0631(3) 0.5549(4) 0.0483 1.0000 Uani . . . . . .
C23 C 0.3856(7) 0.0892(4) 0.6104(4) 0.0461 1.0000 Uani . . . . . .
C24 C 0.3243(7) 0.1368(3) 0.6417(3) 0.0416 1.0000 Uani . . . . . .
C25 C 0.1201(7) 0.1299(4) 0.5624(4) 0.0414 1.0000 Uani . . . . . .
C26 C 0.0243(8) 0.3132(3) 0.5778(3) 0.0375 1.0000 Uani . . . . . .
C27 C -0.1273(7) 0.3335(3) 0.3900(3) 0.0374 1.0000 Uani . . . . . .
C28 C -0.0100(7) 0.1457(3) 0.3672(3) 0.0348 1.0000 Uani . . . . . .
C33 C -0.1920(9) 0.2921(4) 0.6079(4) 0.0747 1.0000 Uani . . . . . .
C34 C -0.2189(8) 0.1210(4) 0.4012(4) 0.0625 1.0000 Uani . . . . . .
C35 C 0.5337(9) 0.0695(4) 0.6344(5) 0.0715 1.0000 Uani . . . . . .
C36 C 0.5537(11) -0.0031(5) 0.6311(6) 0.1280 1.0000 Uani . . . . . .
C37 C 0.5894(13) 0.0913(7) 0.6997(6) 0.1731 1.0000 Uani . . . . . .
C38 C 0.6217(12) 0.0948(8) 0.5869(8) 0.1846 1.0000 Uani . . . . . .
C39 C 0.4085(9) 0.4154(4) 0.6096(4) 0.0653 1.0000 Uani . . . . . .
C40 C 0.5091(12) 0.3873(8) 0.6638(9) 0.2235 1.0000 Uani . . . . . .
C41 C 0.3894(13) 0.4833(6) 0.6215(11) 0.2588 1.0000 Uani . . . . . .
C42 C 0.4726(16) 0.4117(10) 0.5507(8) 0.2184 1.0000 Uani . . . . . .
C43 C 0.0293(9) 0.4841(4) 0.2759(4) 0.0517 1.0000 Uani . . . . . .
C44 C 0.1619(15) 0.5013(10) 0.3056(8) 0.2549 1.0000 Uani . . . . . .
C45 C -0.0549(17) 0.5450(5) 0.2761(6) 0.1659 1.0000 Uani . . . . . .
C46 C 0.0219(13) 0.4688(5) 0.2064(4) 0.1159 1.0000 Uani . . . . . .
C47 C 0.3776(9) 0.2464(5) 0.3824(4) 0.0651 1.0000 Uani . . . . . .
C48 C 0.4746(10) 0.2302(6) 0.4448(5) 0.1164 1.0000 Uani . . . . . .
C49 C 0.3575(11) 0.3182(6) 0.3780(8) 0.1714 1.0000 Uani . . . . . .
C50 C 0.4431(11) 0.2244(7) 0.3252(6) 0.1282 1.0000 Uani . . . . . .
H41 H 0.3324 0.3026 0.6593 0.0608 1.0000 Uiso R . . . . .
H61 H 0.1702 0.4464 0.5345 0.0498 1.0000 Uiso R . . . . .
H101 H -0.0066 0.4827 0.4027 0.0503 1.0000 Uiso R . . . . .
H121 H -0.0605 0.3610 0.2426 0.0431 1.0000 Uiso R . . . . .
H161 H 0.1309 0.2774 0.3158 0.0595 1.0000 Uiso R . . . . .
H181 H 0.3099 0.1345 0.4392 0.0606 1.0000 Uiso R . . . . .
H221 H 0.3550 0.0288 0.5312 0.0601 1.0000 Uiso R . . . . .
H241 H 0.3744 0.1567 0.6825 0.0498 1.0000 Uiso R . . . . .
H331 H -0.2761 0.2660 0.5939 0.0933 1.0000 Uiso R . . . . .
H332 H -0.1506 0.2796 0.6532 0.0933 1.0000 Uiso R . . . . .
H333 H -0.2154 0.3392 0.6066 0.0933 1.0000 Uiso R . . . . .
H341 H -0.3020 0.0940 0.3882 0.0755 1.0000 Uiso R . . . . .
H342 H -0.1729 0.1077 0.4457 0.0755 1.0000 Uiso R . . . . .
H343 H -0.2451 0.1678 0.4018 0.0755 1.0000 Uiso R . . . . .
H361 H 0.6509 -0.0143 0.6465 0.1406 1.0000 Uiso R . . . . .
H362 H 0.4960 -0.0246 0.6597 0.1406 1.0000 Uiso R . . . . .
H363 H 0.5260 -0.0183 0.5852 0.1406 1.0000 Uiso R . . . . .
H371 H 0.6855 0.0765 0.7116 0.1839 1.0000 Uiso R . . . . .
H372 H 0.5344 0.0729 0.7313 0.1839 1.0000 Uiso R . . . . .
H373 H 0.5859 0.1397 0.7011 0.1839 1.0000 Uiso R . . . . .
H381 H 0.7179 0.0816 0.6022 0.1998 1.0000 Uiso R . . . . .
H382 H 0.6158 0.1432 0.5843 0.1998 1.0000 Uiso R . . . . .
H383 H 0.5892 0.0758 0.5429 0.1998 1.0000 Uiso R . . . . .
H401 H 0.5950 0.4129 0.6684 0.2198 1.0000 Uiso R . . . . .
H402 H 0.4725 0.3889 0.7057 0.2198 1.0000 Uiso R . . . . .
H403 H 0.5277 0.3413 0.6531 0.2198 1.0000 Uiso R . . . . .
H411 H 0.4794 0.5055 0.6286 0.2571 1.0000 Uiso R . . . . .
H412 H 0.3449 0.4894 0.6606 0.2571 1.0000 Uiso R . . . . .
H413 H 0.3307 0.5022 0.5824 0.2571 1.0000 Uiso R . . . . .
H421 H 0.5612 0.4353 0.5588 0.2597 1.0000 Uiso R . . . . .
H422 H 0.4121 0.4319 0.5129 0.2597 1.0000 Uiso R . . . . .
H423 H 0.4886 0.3652 0.5408 0.2597 1.0000 Uiso R . . . . .
H441 H 0.1990 0.5358 0.2798 0.2700 1.0000 Uiso R . . . . .
H442 H 0.1575 0.5179 0.3503 0.2700 1.0000 Uiso R . . . . .
H443 H 0.2222 0.4623 0.3087 0.2700 1.0000 Uiso R . . . . .
H451 H -0.0185 0.5803 0.2510 0.1989 1.0000 Uiso R . . . . .
H452 H -0.0573 0.5603 0.3215 0.1989 1.0000 Uiso R . . . . .
H453 H -0.1487 0.5334 0.2545 0.1989 1.0000 Uiso R . . . . .
H461 H 0.0615 0.5050 0.1836 0.1353 1.0000 Uiso R . . . . .
H462 H -0.0752 0.4624 0.1863 0.1353 1.0000 Uiso R . . . . .
H463 H 0.0736 0.4280 0.2020 0.1353 1.0000 Uiso R . . . . .
H481 H 0.5630 0.2533 0.4464 0.1286 1.0000 Uiso R . . . . .
H482 H 0.4316 0.2438 0.4827 0.1286 1.0000 Uiso R . . . . .
H483 H 0.4905 0.1823 0.4466 0.1286 1.0000 Uiso R . . . . .
H491 H 0.4477 0.3398 0.3802 0.1879 1.0000 Uiso R . . . . .
H492 H 0.3136 0.3335 0.4151 0.1879 1.0000 Uiso R . . . . .
H493 H 0.2986 0.3294 0.3358 0.1879 1.0000 Uiso R . . . . .
H501 H 0.5322 0.2466 0.3262 0.1488 1.0000 Uiso R . . . . .
H502 H 0.4576 0.1765 0.3290 0.1488 1.0000 Uiso R . . . . .
H503 H 0.3823 0.2345 0.2832 0.1488 1.0000 Uiso R . . . . .
H311 H -0.165(7) 0.296(3) 0.468(2) 0.0500 1.0000 Uiso D . . . . .
H291 H -0.036(7) 0.175(3) 0.570(3) 0.0500 1.0000 Uiso D . . . . .
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'
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
C1 . S2 . C3 . 102.3(3) yes
C7 . S8 . C9 . 102.9(3) yes
C13 . S14 . C15 . 96.5(3) yes
C19 . S20 . C21 . 97.5(3) yes
C25 . O29 . H291 . 105(4) no
C26 . O30 . C33 . 115.4(6) yes
C27 . O31 . H311 . 108(4) no
C28 . O32 . C34 . 116.3(5) yes
S2 . C1 . C24 . 119.6(6) yes
S2 . C1 . C25 . 119.7(6) yes
C24 . C1 . C25 . 120.5(7) yes
S2 . C3 . C4 . 120.9(6) yes
S2 . C3 . C26 . 119.8(6) yes
C4 . C3 . C26 . 119.4(7) yes
C3 . C4 . C5 . 123.4(7) yes
C3 . C4 . H41 . 118.7 no
C5 . C4 . H41 . 118.0 no
C4 . C5 . C6 . 116.3(7) yes
C4 . C5 . C39 . 122.3(8) yes
C6 . C5 . C39 . 121.4(7) yes
C5 . C6 . C7 . 122.4(7) yes
C5 . C6 . H61 . 118.8 no
C7 . C6 . H61 . 118.8 no
S8 . C7 . C6 . 120.2(6) yes
S8 . C7 . C26 . 121.7(6) yes
C6 . C7 . C26 . 117.9(7) yes
S8 . C9 . C10 . 119.4(5) yes
S8 . C9 . C27 . 120.4(5) yes
C10 . C9 . C27 . 120.0(6) yes
C9 . C10 . C11 . 121.9(6) yes
C9 . C10 . H101 . 119.2 no
C11 . C10 . H101 . 118.9 no
C10 . C11 . C12 . 116.2(6) yes
C10 . C11 . C43 . 121.4(6) yes
C12 . C11 . C43 . 122.3(6) yes
C11 . C12 . C13 . 122.3(6) yes
C11 . C12 . H121 . 118.9 no
C13 . C12 . H121 . 118.9 no
S14 . C13 . C12 . 120.2(5) yes
S14 . C13 . C27 . 119.4(5) yes
C12 . C13 . C27 . 120.2(6) yes
S14 . C15 . C16 . 119.3(6) yes
S14 . C15 . C28 . 119.6(5) yes
C16 . C15 . C28 . 121.0(7) yes
C15 . C16 . C17 . 120.9(7) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 118.0(7) yes
C16 . C17 . C47 . 119.9(7) yes
C18 . C17 . C47 . 122.1(7) yes
C17 . C18 . C19 . 121.4(7) yes
C17 . C18 . H181 . 119.4 no
C19 . C18 . H181 . 119.2 no
S20 . C19 . C18 . 118.8(6) yes
S20 . C19 . C28 . 120.5(6) yes
C18 . C19 . C28 . 120.7(6) yes
S20 . C21 . C22 . 121.9(6) yes
S20 . C21 . C25 . 119.7(6) yes
C22 . C21 . C25 . 118.4(7) yes
C21 . C22 . C23 . 123.7(7) yes
C21 . C22 . H221 . 118.1 no
C23 . C22 . H221 . 118.2 no
C22 . C23 . C24 . 117.2(7) yes
C22 . C23 . C35 . 121.6(7) yes
C24 . C23 . C35 . 121.0(7) yes
C1 . C24 . C23 . 121.3(7) yes
C1 . C24 . H241 . 119.0 no
C23 . C24 . H241 . 119.7 no
C21 . C25 . C1 . 118.9(7) yes
C21 . C25 . O29 . 118.1(7) yes
C1 . C25 . O29 . 123.0(7) yes
C7 . C26 . O30 . 117.5(6) yes
C7 . C26 . C3 . 120.6(7) yes
O30 . C26 . C3 . 121.9(7) yes
C13 . C27 . C9 . 119.4(6) yes
C13 . C27 . O31 . 117.8(6) yes
C9 . C27 . O31 . 122.8(6) yes
C15 . C28 . C19 . 117.8(7) yes
C15 . C28 . O32 . 120.2(6) yes
C19 . C28 . O32 . 121.8(6) yes
O30 . C33 . H331 . 109.2 no
O30 . C33 . H332 . 110.2 no
H331 . C33 . H332 . 109.5 no
O30 . C33 . H333 . 109.0 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
O32 . C34 . H341 . 109.8 no
O32 . C34 . H342 . 109.2 no
H341 . C34 . H342 . 109.5 no
O32 . C34 . H343 . 109.4 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C23 . C35 . C36 . 112.0(8) yes
C23 . C35 . C37 . 114.9(8) yes
C36 . C35 . C37 . 108.4(9) yes
C23 . C35 . C38 . 109.2(8) yes
C36 . C35 . C38 . 102.4(10) yes
C37 . C35 . C38 . 109.1(11) yes
C35 . C36 . H361 . 110.1 no
C35 . C36 . H362 . 108.6 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.7 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 110.0 no
C35 . C37 . H372 . 109.4 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 109.1 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 109.3 no
C35 . C38 . H382 . 110.1 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 109.0 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C5 . C39 . C40 . 113.3(8) yes
C5 . C39 . C41 . 110.5(8) yes
C40 . C39 . C41 . 109.8(12) yes
C5 . C39 . C42 . 110.7(8) yes
C40 . C39 . C42 . 106.0(12) yes
C41 . C39 . C42 . 106.3(13) yes
C39 . C40 . H401 . 109.1 no
C39 . C40 . H402 . 110.3 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 109.0 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C39 . C41 . H411 . 109.2 no
C39 . C41 . H412 . 110.7 no
H411 . C41 . H412 . 109.5 no
C39 . C41 . H413 . 108.5 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C39 . C42 . H421 . 109.3 no
C39 . C42 . H422 . 110.0 no
H421 . C42 . H422 . 109.5 no
C39 . C42 . H423 . 109.1 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C11 . C43 . C44 . 110.8(8) yes
C11 . C43 . C45 . 109.0(7) yes
C44 . C43 . C45 . 105.9(12) yes
C11 . C43 . C46 . 114.5(7) yes
C44 . C43 . C46 . 112.0(11) yes
C45 . C43 . C46 . 104.1(9) yes
C43 . C44 . H441 . 110.5 no
C43 . C44 . H442 . 108.0 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 109.9 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 110.6 no
C43 . C45 . H452 . 111.5 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 106.3 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H461 . 110.3 no
C43 . C46 . H462 . 109.0 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
C17 . C47 . C48 . 111.9(7) yes
C17 . C47 . C49 . 110.9(8) yes
C48 . C47 . C49 . 109.2(10) yes
C17 . C47 . C50 . 108.3(8) yes
C48 . C47 . C50 . 107.8(9) yes
C49 . C47 . C50 . 108.6(10) yes
C47 . C48 . H481 . 111.1 no
C47 . C48 . H482 . 108.4 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 108.9 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C47 . C49 . H491 . 109.1 no
C47 . C49 . H492 . 109.7 no
H491 . C49 . H492 . 109.5 no
C47 . C49 . H493 . 109.6 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C47 . C50 . H501 . 110.3 no
C47 . C50 . H502 . 108.1 no
H501 . C50 . H502 . 109.5 no
C47 . C50 . H503 . 110.1 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 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(7) yes
S2 . C3 . 1.790(7) yes
S8 . C7 . 1.783(7) yes
S8 . C9 . 1.769(6) yes
S14 . C13 . 1.789(6) yes
S14 . C15 . 1.788(7) yes
S20 . C19 . 1.783(7) yes
S20 . C21 . 1.780(7) yes
O29 . C25 . 1.351(8) yes
O29 . H291 . 0.96(4) no
O30 . C26 . 1.390(8) yes
O30 . C33 . 1.439(8) yes
O31 . C27 . 1.367(8) yes
O31 . H311 . 0.94(4) no
O32 . C28 . 1.354(8) yes
O32 . C34 . 1.439(9) yes
C1 . C24 . 1.387(10) yes
C1 . C25 . 1.389(10) yes
C3 . C4 . 1.367(10) yes
C3 . C26 . 1.381(9) yes
C4 . C5 . 1.391(10) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.388(10) yes
C5 . C39 . 1.529(11) yes
C6 . C7 . 1.412(10) yes
C6 . H61 . 1.000 no
C7 . C26 . 1.394(9) yes
C9 . C10 . 1.389(9) yes
C9 . C27 . 1.385(9) yes
C10 . C11 . 1.406(9) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.409(9) yes
C11 . C43 . 1.532(9) yes
C12 . C13 . 1.370(9) yes
C12 . H121 . 1.000 no
C13 . C27 . 1.396(9) yes
C15 . C16 . 1.379(9) yes
C15 . C28 . 1.401(9) yes
C16 . C17 . 1.394(10) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.382(10) yes
C17 . C47 . 1.547(11) yes
C18 . C19 . 1.390(10) yes
C18 . H181 . 1.000 no
C19 . C28 . 1.387(9) yes
C21 . C22 . 1.376(10) yes
C21 . C25 . 1.403(10) yes
C22 . C23 . 1.375(10) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.377(9) yes
C23 . C35 . 1.538(11) yes
C24 . H241 . 1.000 no
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C33 . H333 . 1.000 no
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . C36 . 1.512(12) yes
C35 . C37 . 1.452(12) yes
C35 . C38 . 1.521(15) yes
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C37 . H373 . 1.000 no
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C38 . H383 . 1.000 no
C39 . C40 . 1.499(14) yes
C39 . C41 . 1.439(14) yes
C39 . C42 . 1.476(14) yes
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C40 . H403 . 1.000 no
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C41 . H413 . 1.000 no
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C42 . H423 . 1.000 no
C43 . C44 . 1.413(13) yes
C43 . C45 . 1.513(13) yes
C43 . C46 . 1.472(11) yes
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C44 . H443 . 1.000 no
C45 . H451 . 1.000 no
C45 . H452 . 1.000 no
C45 . H453 . 1.000 no
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . C48 . 1.524(12) yes
C47 . C49 . 1.494(14) yes
C47 . C50 . 1.520(13) yes
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C48 . H483 . 1.000 no
C49 . H491 . 1.000 no
C49 . H492 . 1.000 no
C49 . H493 . 1.000 no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C50 . H503 . 1.000 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9552585
