#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/45/4024590.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_4024590
loop_
_publ_author_name
'Ondrej Kundrat'
'Ivana Cisarova'
'Stanislav Böhm'
'Michaela Pojarova'
'Pavel Lhotak'
_publ_section_title
;
Uncommon Regioselectivity in Thiacalix[4]arene Formylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4592
_journal_page_last               4596
_journal_paper_doi               10.1021/jo9005574
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C38 H40 O6 S4'
_chemical_formula_sum            'C38 H40 O6 S4'
_chemical_formula_weight         721.00
_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             08-01-29
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 100.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.786(2)
_cell_length_b                   16.764(3)
_cell_length_c                   20.070(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3572.6(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.762
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16067
_diffrn_reflns_theta_full        25.171
_diffrn_reflns_theta_max         30.327
_diffrn_reflns_theta_min         1.593
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1014
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000465
_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: 
 0.677 0.315 0.355 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0564
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0448
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6325
_reflns_number_total             8179
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.28
_oxford_diffrn_Wilson_scale      7.36
_oxford_refine_ls_r_factor_ref   0.0413
_oxford_refine_ls_scale          0.3995(5)
_oxford_reflns_number_all        8154
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'ok419-2b in P2(1)/c'
_cod_data_source_file            jo9005574_si_002.cif
_cod_data_source_block           1
_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 1 21/c 1 '
_cod_database_code               4024590
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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
S2 S 0.08414(5) 0.12418(3) 0.21842(2) 0.0329 1.0000 Uani . . . . . . .
S8 S 0.23477(5) 0.03722(3) 0.48901(2) 0.0339 1.0000 Uani . . . . . . .
S14 S 0.29478(6) 0.36031(3) 0.55873(2) 0.0394 1.0000 Uani . . . . . . .
S20 S 0.19910(6) 0.44161(3) 0.29253(3) 0.0420 1.0000 Uani . . . . . . .
O1 O 0.07215(11) 0.13141(7) 0.36077(6) 0.0268 1.0000 Uani . . . . . . .
O2 O 0.33358(12) 0.20805(7) 0.47936(6) 0.0278 1.0000 Uani . . . . . . .
O3 O 0.12930(12) 0.37947(7) 0.41239(6) 0.0299 1.0000 Uani . . . . . . .
O4 O 0.26312(12) 0.26332(7) 0.28832(6) 0.0283 1.0000 Uani . . . . . . .
O5 O 0.42824(19) 0.00267(14) 0.21963(10) 0.0726 1.0000 Uani . . . . . . .
O6 O 0.70605(18) 0.39243(11) 0.58487(12) 0.0684 1.0000 Uani . . . . . . .
C1 C 0.03911(18) 0.22238(11) 0.23252(8) 0.0298 1.0000 Uani . . . . . . .
C3 C 0.20281(17) 0.08909(10) 0.29447(8) 0.0259 1.0000 Uani . . . . . . .
C4 C 0.31246(19) 0.04682(11) 0.29037(9) 0.0329 1.0000 Uani . . . . . . .
C5 C 0.39445(18) 0.00585(11) 0.34639(10) 0.0352 1.0000 Uani . . . . . . .
C6 C 0.37086(18) 0.00788(11) 0.40659(9) 0.0324 1.0000 Uani . . . . . . .
C7 C 0.26308(17) 0.05021(10) 0.41186(8) 0.0267 1.0000 Uani . . . . . . .
C9 C 0.18176(17) 0.12875(11) 0.51290(8) 0.0287 1.0000 Uani . . . . . . .
C10 C 0.08434(19) 0.12272(13) 0.54268(9) 0.0367 1.0000 Uani . . . . . . .
C11 C 0.04944(19) 0.18916(15) 0.57131(10) 0.0424 1.0000 Uani . . . . . . .
C12 C 0.1090(2) 0.26144(13) 0.57016(9) 0.0390 1.0000 Uani . . . . . . .
C13 C 0.20844(18) 0.26845(11) 0.54202(8) 0.0301 1.0000 Uani . . . . . . .
C15 C 0.35204(19) 0.38092(10) 0.49085(9) 0.0311 1.0000 Uani . . . . . . .
C16 C 0.4875(2) 0.39433(11) 0.50460(11) 0.0367 1.0000 Uani . . . . . . .
C17 C 0.5302(2) 0.41714(12) 0.45202(13) 0.0434 1.0000 Uani . . . . . . .
C18 C 0.4423(2) 0.42655(11) 0.38751(12) 0.0424 1.0000 Uani . . . . . . .
C19 C 0.30686(19) 0.41419(10) 0.37364(9) 0.0329 1.0000 Uani . . . . . . .
C21 C 0.08809(19) 0.36065(11) 0.26262(9) 0.0325 1.0000 Uani . . . . . . .
C22 C -0.0451(2) 0.37865(13) 0.23295(10) 0.0410 1.0000 Uani . . . . . . .
C23 C -0.1352(2) 0.31956(15) 0.20340(10) 0.0431 1.0000 Uani . . . . . . .
C24 C -0.09479(19) 0.24109(13) 0.20383(9) 0.0378 1.0000 Uani . . . . . . .
C25 C 0.17776(16) 0.09051(9) 0.35578(8) 0.0240 1.0000 Uani . . . . . . .
C26 C 0.24406(16) 0.20170(10) 0.51219(8) 0.0253 1.0000 Uani . . . . . . .
C27 C 0.26095(17) 0.39174(9) 0.42558(9) 0.0280 1.0000 Uani . . . . . . .
C28 C 0.13197(17) 0.28198(10) 0.26129(8) 0.0274 1.0000 Uani . . . . . . .
C29 C -0.04626(19) 0.08401(11) 0.34467(11) 0.0368 1.0000 Uani . . . . . . .
C30 C -0.1486(2) 0.13002(15) 0.36200(11) 0.0469 1.0000 Uani . . . . . . .
C31 C -0.2764(2) 0.08222(17) 0.34495(12) 0.0534 1.0000 Uani . . . . . . .
C32 C 0.46924(18) 0.19383(10) 0.51969(9) 0.0314 1.0000 Uani . . . . . . .
C33 C 0.5478(2) 0.19565(12) 0.47239(11) 0.0401 1.0000 Uani . . . . . . .
C34 C 0.6959(2) 0.19268(14) 0.51026(13) 0.0492 1.0000 Uani . . . . . . .
C35 C 0.0585(2) 0.45012(12) 0.42097(12) 0.0447 1.0000 Uani . . . . . . .
C36 C -0.0846(3) 0.43426(17) 0.39543(14) 0.0596 1.0000 Uani . . . . . . .
C37 C -0.1289(3) 0.3652(2) 0.4263(2) 0.0864 1.0000 Uani . . . . . . .
C38 C 0.33521(19) 0.27818(13) 0.24303(9) 0.0369 1.0000 Uani . . . . . . .
C39 C 0.4771(2) 0.25672(13) 0.27866(11) 0.0399 1.0000 Uani . . . . . . .
C40 C 0.5587(2) 0.27078(19) 0.23342(14) 0.0637 1.0000 Uani . . . . . . .
C41 C 0.3471(2) 0.04750(14) 0.22783(11) 0.0469 1.0000 Uani . . . . . . .
C42 C 0.5880(2) 0.38625(13) 0.57322(13) 0.0507 1.0000 Uani . . . . . . .
H51 H 0.4694 -0.0227 0.3405 0.0452 1.0000 Uiso . . . . . . .
H61 H 0.4268 -0.0177 0.4463 0.0422 1.0000 Uiso . . . . . . .
H101 H 0.0396 0.0717 0.5429 0.0470 1.0000 Uiso . . . . . . .
H111 H -0.0223 0.1861 0.5917 0.0536 1.0000 Uiso . . . . . . .
H121 H 0.0795 0.3092 0.5897 0.0496 1.0000 Uiso . . . . . . .
H171 H 0.6208 0.4275 0.4584 0.0543 1.0000 Uiso . . . . . . .
H231 H -0.2225 0.3339 0.1834 0.0564 1.0000 Uiso . . . . . . .
H241 H -0.1525 0.1985 0.1854 0.0493 1.0000 Uiso . . . . . . .
H291 H -0.0303 0.0333 0.3694 0.0497 1.0000 Uiso . . . . . . .
H292 H -0.0704 0.0719 0.2952 0.0501 1.0000 Uiso . . . . . . .
H301 H -0.1216 0.1416 0.4113 0.0615 1.0000 Uiso . . . . . . .
H302 H -0.1607 0.1826 0.3370 0.0607 1.0000 Uiso . . . . . . .
H311 H -0.3420 0.1097 0.3627 0.0841 1.0000 Uiso . . . . . . .
H312 H -0.2632 0.0287 0.3645 0.0842 1.0000 Uiso . . . . . . .
H313 H -0.3088 0.0768 0.2955 0.0841 1.0000 Uiso . . . . . . .
H341 H 0.7465 0.1940 0.4768 0.0781 1.0000 Uiso . . . . . . .
H342 H 0.7151 0.2396 0.5388 0.0778 1.0000 Uiso . . . . . . .
H343 H 0.7141 0.1441 0.5376 0.0784 1.0000 Uiso . . . . . . .
H351 H 0.0796 0.4629 0.4700 0.0599 1.0000 Uiso . . . . . . .
H352 H 0.0855 0.4964 0.3972 0.0600 1.0000 Uiso . . . . . . .
H361 H -0.1334 0.4827 0.4044 0.0766 1.0000 Uiso . . . . . . .
H362 H -0.1071 0.4250 0.3450 0.0771 1.0000 Uiso . . . . . . .
H371 H -0.2173 0.3559 0.4034 0.1388 1.0000 Uiso . . . . . . .
H372 H -0.1183 0.3777 0.4742 0.1398 1.0000 Uiso . . . . . . .
H373 H -0.0764 0.3179 0.4192 0.1392 1.0000 Uiso . . . . . . .
H411 H 0.3004 0.0852 0.1904 0.0649 1.0000 Uiso . . . . . . .
H421 H 0.5498 0.3752 0.6137 0.0627 1.0000 Uiso . . . . . . .
H3 H -0.0733 0.4337 0.2329 0.0520 1.0000 Uiso . . . . . . .
H424 H 0.3018 0.2455 0.2010 0.0493 1.0000 Uiso . . . . . . .
H423 H 0.3282 0.3362 0.2291 0.0496 1.0000 Uiso . . . . . . .
H422 H 0.4813 0.1993 0.2925 0.0527 1.0000 Uiso . . . . . . .
H12 H 0.5083 0.2886 0.3207 0.0525 1.0000 Uiso . . . . . . .
H1 H 0.5026 0.2365 0.5557 0.0495 1.0000 Uiso . . . . . . .
H2 H 0.4800 0.1399 0.5428 0.0500 1.0000 Uiso . . . . . . .
H4 H 0.4767 0.4443 0.3502 0.0543 1.0000 Uiso . . . . . . .
H5 H 0.5262 0.2457 0.4449 0.0674 1.0000 Uiso . . . . . . .
H7 H 0.5216 0.1499 0.4403 0.0676 1.0000 Uiso . . . . . . .
H8 H 0.6442 0.2537 0.2535 0.1056 1.0000 Uiso . . . . . . .
H9 H 0.5584 0.3282 0.2227 0.1062 1.0000 Uiso . . . . . . .
H11 H 0.5262 0.2412 0.1915 0.1060 1.0000 Uiso . . . . . . .
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 0.0033 0.0016 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 0.0106 0.0060 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 0.1246 0.1234 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 . 109.08(8) yes
C7 . S8 . C9 . 105.54(8) yes
C13 . S14 . C15 . 106.58(8) yes
C19 . S20 . C21 . 111.68(8) yes
C25 . O1 . C29 . 114.56(13) yes
C26 . O2 . C32 . 116.66(13) yes
C27 . O3 . C35 . 113.28(14) yes
C28 . O4 . C38 . 110.74(14) yes
S2 . C1 . C24 . 114.34(14) yes
S2 . C1 . C28 . 121.07(14) yes
C24 . C1 . C28 . 124.01(17) yes
S2 . C3 . C4 . 124.58(13) yes
S2 . C3 . C25 . 121.90(14) yes
C4 . C3 . C25 . 112.53(17) yes
C3 . C4 . C5 . 126.45(15) yes
C3 . C4 . C41 . 114.9(2) yes
C5 . C4 . C41 . 118.64(18) yes
C4 . C5 . C6 . 121.11(17) yes
C4 . C5 . H51 . 122.8 no
C6 . C5 . H51 . 116.0 no
C5 . C6 . C7 . 113.32(18) yes
C5 . C6 . H61 . 123.0 no
C7 . C6 . H61 . 123.6 no
C6 . C7 . S8 . 107.57(14) yes
C6 . C7 . C25 . 126.38(15) yes
S8 . C7 . C25 . 125.51(13) yes
S8 . C9 . C10 . 112.98(15) yes
S8 . C9 . C26 . 126.11(13) yes
C10 . C9 . C26 . 120.11(17) yes
C9 . C10 . C11 . 116.34(19) yes
C9 . C10 . H101 . 120.5 no
C11 . C10 . H101 . 123.2 no
C10 . C11 . C12 . 124.05(17) yes
C10 . C11 . H111 . 117.3 no
C12 . C11 . H111 . 118.6 no
C11 . C12 . C13 . 120.67(18) yes
C11 . C12 . H121 . 122.3 no
C13 . C12 . H121 . 117.0 no
S14 . C13 . C12 . 115.78(15) yes
S14 . C13 . C26 . 127.64(14) yes
C12 . C13 . C26 . 115.83(18) yes
S14 . C15 . C16 . 112.93(15) yes
S14 . C15 . C27 . 117.94(14) yes
C16 . C15 . C27 . 128.81(16) yes
C15 . C16 . C17 . 112.6(2) yes
C15 . C16 . C42 . 130.92(19) yes
C17 . C16 . C42 . 116.5(2) yes
C16 . C17 . C18 . 119.15(19) yes
C16 . C17 . H171 . 116.1 no
C18 . C17 . H171 . 124.8 no
C17 . C18 . C19 . 128.56(17) yes
C17 . C18 . H4 . 116.8 no
C19 . C18 . H4 . 114.6 no
S20 . C19 . C18 . 125.29(14) yes
S20 . C19 . C27 . 120.32(16) yes
C18 . C19 . C27 . 113.80(19) yes
S20 . C21 . C22 . 120.59(14) yes
S20 . C21 . C28 . 119.83(15) yes
C22 . C21 . C28 . 119.27(18) yes
C21 . C22 . C23 . 124.06(18) yes
C21 . C22 . H3 . 118.3 no
C23 . C22 . H3 . 117.7 no
C22 . C23 . C24 . 117.49(19) yes
C22 . C23 . H231 . 121.8 no
C24 . C23 . H231 . 120.7 no
C1 . C24 . C23 . 118.99(19) yes
C1 . C24 . H241 . 120.2 no
C23 . C24 . H241 . 120.9 no
C7 . C25 . O1 . 126.45(13) yes
C7 . C25 . C3 . 120.17(15) yes
O1 . C25 . C3 . 113.38(16) yes
C9 . C26 . C13 . 122.95(15) yes
C9 . C26 . O2 . 119.44(15) yes
C13 . C26 . O2 . 117.50(16) yes
C15 . C27 . O3 . 128.82(14) yes
C15 . C27 . C19 . 117.10(18) yes
O3 . C27 . C19 . 114.07(18) yes
C1 . C28 . O4 . 123.63(15) yes
C1 . C28 . C21 . 116.14(17) yes
O4 . C28 . C21 . 120.23(16) yes
O1 . C29 . C30 . 109.04(17) yes
O1 . C29 . H291 . 106.5 no
C30 . C29 . H291 . 114.5 no
O1 . C29 . H292 . 112.8 no
C30 . C29 . H292 . 105.8 no
H291 . C29 . H292 . 108.4 no
C29 . C30 . C31 . 110.68(19) yes
C29 . C30 . H301 . 104.0 no
C31 . C30 . H301 . 113.8 no
C29 . C30 . H302 . 112.7 no
C31 . C30 . H302 . 107.6 no
H301 . C30 . H302 . 108.1 no
C30 . C31 . H311 . 110.4 no
C30 . C31 . H312 . 108.5 no
H311 . C31 . H312 . 110.7 no
C30 . C31 . H313 . 113.7 no
H311 . C31 . H313 . 105.0 no
H312 . C31 . H313 . 108.5 no
O2 . C32 . C33 . 105.85(16) yes
O2 . C32 . H1 . 115.8 no
C33 . C32 . H1 . 106.5 no
O2 . C32 . H2 . 113.3 no
C33 . C32 . H2 . 107.4 no
H1 . C32 . H2 . 107.4 no
C32 . C33 . C34 . 110.21(18) yes
C32 . C33 . H5 . 106.5 no
C34 . C33 . H5 . 113.0 no
C32 . C33 . H7 . 106.6 no
C34 . C33 . H7 . 114.4 no
H5 . C33 . H7 . 105.7 no
C33 . C34 . H341 . 108.0 no
C33 . C34 . H342 . 109.7 no
H341 . C34 . H342 . 108.2 no
C33 . C34 . H343 . 111.5 no
H341 . C34 . H343 . 109.6 no
H342 . C34 . H343 . 109.9 no
O3 . C35 . C36 . 109.63(18) yes
O3 . C35 . H351 . 105.3 no
C36 . C35 . H351 . 113.7 no
O3 . C35 . H352 . 112.6 no
C36 . C35 . H352 . 109.6 no
H351 . C35 . H352 . 105.9 no
C35 . C36 . C37 . 112.4(3) yes
C35 . C36 . H361 . 108.9 no
C37 . C36 . H361 . 110.6 no
C35 . C36 . H362 . 113.8 no
C37 . C36 . H362 . 105.6 no
H361 . C36 . H362 . 105.3 no
C36 . C37 . H371 . 107.0 no
C36 . C37 . H372 . 105.2 no
H371 . C37 . H372 . 115.4 no
C36 . C37 . H373 . 109.8 no
H371 . C37 . H373 . 109.3 no
H372 . C37 . H373 . 110.0 no
O4 . C38 . C39 . 106.31(15) yes
O4 . C38 . H424 . 107.7 no
C39 . C38 . H424 . 114.7 no
O4 . C38 . H423 . 110.4 no
C39 . C38 . H423 . 110.9 no
H424 . C38 . H423 . 106.8 no
C38 . C39 . C40 . 109.46(19) yes
C38 . C39 . H422 . 109.3 no
C40 . C39 . H422 . 110.0 no
C38 . C39 . H12 . 113.9 no
C40 . C39 . H12 . 107.5 no
H422 . C39 . H12 . 106.6 no
C39 . C40 . H8 . 109.8 no
C39 . C40 . H9 . 109.2 no
H8 . C40 . H9 . 110.0 no
C39 . C40 . H11 . 107.5 no
H8 . C40 . H11 . 111.8 no
H9 . C40 . H11 . 108.5 no
C4 . C41 . O5 . 116.6(2) yes
C4 . C41 . H411 . 119.4 no
O5 . C41 . H411 . 124.0 no
C16 . C42 . O6 . 131.5(2) yes
C16 . C42 . H421 . 113.9 no
O6 . C42 . H421 . 114.6 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 . 1.7534(19) yes
S2 . C3 . 1.905(2) yes
S8 . C7 . 1.6444(17) yes
S8 . C9 . 1.7342(18) yes
S14 . C13 . 1.800(2) yes
S14 . C15 . 1.6285(18) yes
S20 . C19 . 1.884(2) yes
S20 . C21 . 1.840(2) yes
O1 . C25 . 1.348(2) yes
O1 . C29 . 1.491(2) yes
O2 . C26 . 1.2654(18) yes
O2 . C32 . 1.561(2) yes
O3 . C27 . 1.413(2) yes
O3 . C35 . 1.436(2) yes
O4 . C28 . 1.457(2) yes
O4 . C38 . 1.319(2) yes
O5 . C41 . 1.187(3) yes
O6 . C42 . 1.258(3) yes
C1 . C24 . 1.491(3) yes
C1 . C28 . 1.460(3) yes
C3 . C4 . 1.393(3) yes
C3 . C25 . 1.306(2) yes
C4 . C5 . 1.473(3) yes
C4 . C41 . 1.371(2) yes
C5 . C6 . 1.278(3) yes
C5 . H51 . 0.964 no
C6 . C7 . 1.382(3) yes
C6 . H61 . 1.007 no
C7 . C25 . 1.485(3) yes
C9 . C10 . 1.301(2) yes
C9 . C26 . 1.397(2) yes
C10 . C11 . 1.337(3) yes
C10 . H101 . 0.983 no
C11 . C12 . 1.373(3) yes
C11 . H111 . 0.938 no
C12 . C13 . 1.303(3) yes
C12 . H121 . 0.970 no
C13 . C26 . 1.356(2) yes
C15 . C16 . 1.456(3) yes
C15 . C27 . 1.504(3) yes
C16 . C17 . 1.282(3) yes
C16 . C42 . 1.602(3) yes
C17 . C18 . 1.472(4) yes
C17 . H171 . 0.979 no
C18 . C19 . 1.453(3) yes
C18 . H4 . 0.940 no
C19 . C27 . 1.286(2) yes
C21 . C22 . 1.487(3) yes
C21 . C28 . 1.403(2) yes
C22 . C23 . 1.440(3) yes
C22 . H3 . 0.972 no
C23 . C24 . 1.386(3) yes
C23 . H231 . 0.986 no
C24 . H241 . 0.976 no
C29 . C30 . 1.438(3) yes
C29 . H291 . 0.984 no
C29 . H292 . 1.002 no
C30 . C31 . 1.579(3) yes
C30 . H301 . 1.001 no
C30 . H302 . 1.011 no
C31 . H311 . 0.963 no
C31 . H312 . 0.979 no
C31 . H313 . 0.997 no
C32 . C33 . 1.379(2) yes
C32 . H1 . 1.035 no
C32 . H2 . 1.013 no
C33 . C34 . 1.644(3) yes
C33 . H5 . 1.008 no
C33 . H7 . 1.010 no
C34 . H341 . 0.937 no
C34 . H342 . 0.973 no
C34 . H343 . 0.983 no
C35 . C36 . 1.562(4) yes
C35 . H351 . 0.993 no
C35 . H352 . 0.981 no
C36 . C37 . 1.434(4) yes
C36 . H361 . 1.001 no
C36 . H362 . 1.011 no
C37 . H371 . 0.995 no
C37 . H372 . 0.972 no
C37 . H373 . 0.999 no
C38 . C39 . 1.612(3) yes
C38 . H424 . 1.018 no
C38 . H423 . 1.012 no
C39 . C40 . 1.391(3) yes
C39 . H422 . 1.000 no
C39 . H12 . 1.006 no
C40 . H8 . 0.982 no
C40 . H9 . 0.986 no
C40 . H11 . 0.986 no
C41 . H411 . 1.041 no
C42 . H421 . 0.991 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
C36 . H362 . C22 . 150 1.01 2.58 3.489(3) yes
C18 . H4 . O5 3_655 168 0.94 2.12 3.042(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658965
