#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:53:17 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159351.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_7159351
loop_
_publ_author_name
'Broftová, N'
'Landovský, T'
'Dvořáková, H'
'Eigner, V.'
'Krupička, M'
'Lhoták, P'
_publ_section_title
;
 Stereoselective oxidation of phenoxathiin-based thiacalix[4]arenes -
 stereomutation of sulfoxide groups.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4620
_journal_page_last               4630
_journal_paper_doi               10.1039/d3ob00530e
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C43 H52 O11 S4, C2 H6 O'
_chemical_formula_sum            'C45 H58 O12 S4'
_chemical_formula_weight         919.24
_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_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-12-19 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.9433(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1655(5)
_cell_length_b                   10.6137(4)
_cell_length_c                   30.1233(10)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    180
_cell_measurement_theta_max      47.56
_cell_measurement_theta_min      11.27
_cell_volume                     4760.5(3)
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_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_pressure         101
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_unetI/netI     0.089
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90617
_diffrn_reflns_theta_full        69.037
_diffrn_reflns_theta_max         70.446
_diffrn_reflns_theta_min         2.968
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952.062
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         9046
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.0034361
_refine_ls_shift/su_mean         0.0000919
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 4.73P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1345
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1345
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                7578
_reflns_number_total             9046
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.43
_oxford_diffrn_Wilson_scale      100.92
_oxford_refine_ls_r_factor_ref   0.0575
_oxford_refine_ls_scale          0.08471(2)
_oxford_reflns_number_all        9046
_cod_data_source_file            d3ob00530e2.cif
_cod_data_source_block           10a
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7159351--7159355.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7159351
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0575
_oxford_refine_ls_wr_factor_all  0.1345
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
C1 C 0.38913(15) 0.1826(2) 0.61365(7) 0.0264 1.0000 Uani . . . . . .
S2 S 0.39237(4) 0.06841(6) 0.570603(18) 0.0302 1.0000 Uani . . . . . .
C3 C 0.30926(16) 0.1295(2) 0.52570(7) 0.0299 1.0000 Uani . . . . . .
C4 C 0.33072(18) 0.1518(2) 0.48371(8) 0.0340 1.0000 Uani . . . . . .
C5 C 0.26757(18) 0.2030(3) 0.44816(8) 0.0353 1.0000 Uani . . . . . .
C6 C 0.18454(18) 0.2371(3) 0.45720(8) 0.0357 1.0000 Uani . . . . . .
C7 C 0.16261(17) 0.2173(2) 0.49941(8) 0.0336 1.0000 Uani . . . . . .
C8 C 0.22396(17) 0.1597(2) 0.53304(8) 0.0313 1.0000 Uani . . . . . .
O9 O 0.20687(11) 0.13225(18) 0.57475(5) 0.0341 1.0000 Uani . . . . . .
C10 C 0.12176(15) 0.1331(2) 0.58338(7) 0.0267 1.0000 Uani . . . . . .
C11 C 0.04705(15) 0.1850(2) 0.55582(7) 0.0275 1.0000 Uani . . . . . .
C12 C -0.03800(16) 0.1761(2) 0.56840(8) 0.0285 1.0000 Uani . . . . . .
C13 C -0.03874(16) 0.1322(2) 0.61179(8) 0.0334 1.0000 Uani . . . . . .
C14 C 0.03851(16) 0.0864(2) 0.64020(8) 0.0303 1.0000 Uani . . . . . .
S15 S 0.02707(4) 0.04119(8) 0.69594(2) 0.0461 1.0000 Uani . . . . . .
C16 C 0.13726(16) 0.0372(3) 0.72911(7) 0.0328 1.0000 Uani . . . . . .
C17 C 0.16647(16) -0.0761(3) 0.74977(8) 0.0327 1.0000 Uani . . . . . .
C18 C 0.25603(16) -0.0928(2) 0.77112(7) 0.0287 1.0000 Uani . . . . . .
C19 C 0.31483(15) 0.0055(2) 0.76858(7) 0.0277 1.0000 Uani . . . . . .
C20 C 0.28534(16) 0.1196(2) 0.74832(7) 0.0270 1.0000 Uani . . . . . .
S21 S 0.36760(4) 0.23487(6) 0.743913(18) 0.0318 1.0000 Uani . . . . . .
C22 C 0.36678(15) 0.2569(2) 0.68525(7) 0.0266 1.0000 Uani . . . . . .
C23 C 0.35836(16) 0.3788(2) 0.66907(8) 0.0300 1.0000 Uani . . . . . .
C24 C 0.36922(16) 0.4076(2) 0.62519(8) 0.0316 1.0000 Uani . . . . . .
C25 C 0.38559(16) 0.3073(2) 0.59856(8) 0.0314 1.0000 Uani . . . . . .
C26 C 0.38245(14) 0.1545(2) 0.65822(7) 0.0237 1.0000 Uani . . . . . .
C27 C 0.19574(16) 0.1397(2) 0.72955(7) 0.0296 1.0000 Uani . . . . . .
C28 C 0.11716(15) 0.0762(2) 0.62472(7) 0.0258 1.0000 Uani . . . . . .
S29 S 0.06474(4) 0.29149(6) 0.51197(2) 0.0333 0.9622(13) Uani D U P 4 1 .
S129 S 0.0352(11) 0.1772(15) 0.4930(5) 0.0332 0.0380(13) Uani D U P 4 2 .
O30 O 0.38671(10) 0.03718(15) 0.67604(5) 0.0276 1.0000 Uani . . . . . .
C31 C 0.47308(17) -0.0232(2) 0.68359(9) 0.0384 1.0000 Uani . . . . . .
O32 O 0.16790(13) 0.24888(17) 0.70744(5) 0.0387 1.0000 Uani . . . . . .
C33 C 0.1316(3) 0.3411(4) 0.73474(12) 0.0713 1.0000 Uani . . . . . .
O34 O 0.19294(10) 0.02297(16) 0.64894(5) 0.0297 1.0000 Uani . . . . . .
C35 C 0.20311(19) -0.1082(3) 0.63934(9) 0.0415 1.0000 Uani . . . . . .
O36 O 0.47695(12) 0.0797(2) 0.55632(6) 0.0438 1.0000 Uani . . . . . .
O37 O 0.36451(13) -0.05272(17) 0.58393(6) 0.0389 1.0000 Uani . . . . . .
O38 O -0.00651(14) -0.0853(3) 0.69363(8) 0.0710 1.0000 Uani . . . . . .
O39 O -0.02510(15) 0.1368(3) 0.71194(7) 0.0790 1.0000 Uani . . . . . .
O40 O 0.45319(12) 0.18262(18) 0.76387(6) 0.0400 1.0000 Uani . . . . . .
O41 O 0.34170(16) 0.35222(17) 0.76135(6) 0.0471 1.0000 Uani . . . . . .
O42 O 0.09633(15) 0.41038(17) 0.53639(7) 0.0472 0.9622(13) Uani D U P 4 1 .
O142 O -0.012(3) 0.059(3) 0.4752(17) 0.0473 0.0380(13) Uani D U P 4 2 .
C43 C 0.2900(3) 0.2275(4) 0.40174(13) 0.0490 0.823(4) Uani D U P 1 1 .
C44 C 0.2910(4) 0.3692(4) 0.39303(17) 0.0780 0.823(4) Uani D U P 1 1 .
C45 C 0.2178(3) 0.1647(5) 0.36592(13) 0.0785 0.823(4) Uani D U P 1 1 .
C46 C 0.3815(3) 0.1739(6) 0.39755(14) 0.0771 0.823(4) Uani D U P 1 1 .
C143 C 0.2914(9) 0.2147(12) 0.3995(5) 0.0488 0.177(4) Uani D U P 1 2 .
C144 C 0.2974(12) 0.0843(13) 0.3779(5) 0.0521 0.177(4) Uani D U P 1 2 .
C145 C 0.3835(10) 0.2797(18) 0.4051(5) 0.0573 0.177(4) Uani D U P 1 2 .
C146 C 0.2199(10) 0.2927(15) 0.3681(5) 0.0486 0.177(4) Uani D U P 1 2 .
C47 C -0.12611(17) 0.2099(2) 0.53586(8) 0.0356 0.9622(13) Uani D U P 4 1 .
C48 C -0.1384(3) 0.3528(3) 0.53104(13) 0.0543 0.9622(13) Uani D U P 4 1 .
C49 C -0.1277(2) 0.1485(3) 0.48921(9) 0.0495 0.9622(13) Uani D U P 4 1 .
C50 C -0.20758(18) 0.1557(3) 0.55277(10) 0.0495 0.9622(13) Uani D U P 4 1 .
C147 C -0.131(3) 0.257(5) 0.5456(15) 0.0355 0.0380(13) Uani D U P 4 2 .
C148 C -0.198(4) 0.279(6) 0.5772(16) 0.0360 0.0380(13) Uani D U P 4 2 .
C149 C -0.168(4) 0.156(5) 0.5105(17) 0.0316 0.0380(13) Uani D U P 4 2 .
C150 C -0.118(5) 0.381(5) 0.521(2) 0.0366 0.0380(13) Uani D U P 4 2 .
C51 C 0.2859(3) -0.2162(4) 0.79443(12) 0.0391 0.835(7) Uani D U P 2 1 .
C52 C 0.3863(3) -0.2159(7) 0.8147(2) 0.0630 0.835(7) Uani D U P 2 1 .
C53 C 0.2336(3) -0.2374(4) 0.83272(14) 0.0542 0.835(7) Uani D U P 2 1 .
C54 C 0.2652(4) -0.3241(4) 0.76028(15) 0.0742 0.835(7) Uani D U P 2 1 .
C151 C 0.2948(11) -0.2265(15) 0.7903(5) 0.0388 0.165(7) Uani D U P 2 2 .
C152 C 0.3738(15) -0.205(3) 0.8299(6) 0.0403 0.165(7) Uani D U P 2 2 .
C153 C 0.2213(11) -0.301(2) 0.8076(7) 0.0534 0.165(7) Uani D U P 2 2 .
C154 C 0.3260(14) -0.3048(16) 0.7531(5) 0.0446 0.165(7) Uani D U P 2 2 .
C55 C 0.3590(2) 0.5428(3) 0.60674(10) 0.0405 0.870(4) Uani D U P 3 1 .
C56 C 0.4218(3) 0.6301(3) 0.63862(13) 0.0638 0.870(4) Uani D U P 3 1 .
C57 C 0.3786(3) 0.5557(4) 0.55898(11) 0.0620 0.870(4) Uani D U P 3 1 .
C58 C 0.2620(2) 0.5861(3) 0.60569(14) 0.0589 0.870(4) Uani D U P 3 1 .
C155 C 0.3757(10) 0.5467(15) 0.6155(5) 0.0405 0.130(4) Uani D U P 3 2 .
C156 C 0.3099(13) 0.5592(19) 0.5701(6) 0.0459 0.130(4) Uani D U P 3 2 .
C157 C 0.4715(11) 0.5781(18) 0.6090(7) 0.0457 0.130(4) Uani D U P 3 2 .
C158 C 0.3493(14) 0.6406(18) 0.6497(6) 0.0458 0.130(4) Uani D U P 3 2 .
O901 O -0.0141(14) 0.4154(19) 0.4105(4) 0.0890 0.596(11) Uani D U P 5 1 .
C902 C -0.0236(8) 0.4836(7) 0.3691(3) 0.0723 0.596(11) Uani D U P 5 1 .
C903 C -0.0053(9) 0.3920(9) 0.3338(2) 0.1030 0.596(11) Uani D U P 5 1 .
O911 O -0.006(2) 0.411(3) 0.4105(5) 0.0890 0.404(11) Uani D U P 5 2 .
C912 C -0.0371(10) 0.4293(19) 0.3633(5) 0.0983 0.404(11) Uani D U P 5 2 .
C913 C 0.0388(8) 0.4831(17) 0.3434(5) 0.1007 0.404(11) Uani D U P 5 2 .
H41 H 0.3893 0.1323 0.4789 0.0408 1.0000 Uiso R . . . . .
H61 H 0.1418 0.2754 0.4340 0.0415 1.0000 Uiso R . . . . .
H131 H -0.0937 0.1331 0.6225 0.0400 1.0000 Uiso R . . . . .
H171 H 0.1249 -0.1432 0.7494 0.0396 1.0000 Uiso R . . . . .
H191 H 0.3769 -0.0051 0.7808 0.0316 1.0000 Uiso R . . . . .
H231 H 0.3446 0.4442 0.6882 0.0355 1.0000 Uiso R . . . . .
H251 H 0.3956 0.3239 0.5689 0.0376 1.0000 Uiso R . . . . .
H312 H 0.4685 -0.1045 0.6961 0.0462 1.0000 Uiso R . . . . .
H311 H 0.5148 0.0261 0.7040 0.0462 1.0000 Uiso R . . . . .
H313 H 0.4931 -0.0307 0.6557 0.0462 1.0000 Uiso R . . . . .
H332 H 0.1135 0.4144 0.7173 0.0881 1.0000 Uiso R . . . . .
H331 H 0.1765 0.3628 0.7601 0.0881 1.0000 Uiso R . . . . .
H333 H 0.0813 0.3060 0.7449 0.0881 1.0000 Uiso R . . . . .
H352 H 0.2572 -0.1390 0.6572 0.0487 1.0000 Uiso R . . . . .
H351 H 0.1536 -0.1540 0.6462 0.0487 1.0000 Uiso R . . . . .
H353 H 0.2052 -0.1183 0.6082 0.0487 1.0000 Uiso R . . . . .
H442 H 0.3050 0.3851 0.3641 0.0933 0.823(4) Uiso R . P 1 1 .
H441 H 0.3344 0.4086 0.4156 0.0933 0.823(4) Uiso R . P 1 1 .
H443 H 0.2332 0.4021 0.3941 0.0933 0.823(4) Uiso R . P 1 1 .
H452 H 0.2309 0.1789 0.3367 0.0958 0.823(4) Uiso R . P 1 1 .
H451 H 0.2179 0.0767 0.3717 0.0958 0.823(4) Uiso R . P 1 1 .
H453 H 0.1603 0.1986 0.3672 0.0958 0.823(4) Uiso R . P 1 1 .
H462 H 0.3934 0.1907 0.3683 0.0916 0.823(4) Uiso R . P 1 1 .
H461 H 0.4270 0.2112 0.4197 0.0916 0.823(4) Uiso R . P 1 1 .
H463 H 0.3809 0.0855 0.4023 0.0916 0.823(4) Uiso R . P 1 1 .
H1441 H 0.3135 0.0932 0.3491 0.0596 0.177(4) Uiso R . P 1 2 .
H1443 H 0.3387 0.0295 0.3962 0.0596 0.177(4) Uiso R . P 1 2 .
H1442 H 0.2386 0.0500 0.3744 0.0596 0.177(4) Uiso R . P 1 2 .
H1451 H 0.3993 0.2850 0.3761 0.0616 0.177(4) Uiso R . P 1 2 .
H1453 H 0.3864 0.3611 0.4184 0.0616 0.177(4) Uiso R . P 1 2 .
H1452 H 0.4240 0.2249 0.4238 0.0616 0.177(4) Uiso R . P 1 2 .
H1461 H 0.2352 0.2987 0.3390 0.0584 0.177(4) Uiso R . P 1 2 .
H1463 H 0.2223 0.3741 0.3814 0.0584 0.177(4) Uiso R . P 1 2 .
H1462 H 0.1609 0.2596 0.3653 0.0584 0.177(4) Uiso R . P 1 2 .
H522 H 0.4023 -0.2947 0.8289 0.0785 0.835(7) Uiso R . P 2 1 .
H523 H 0.3987 -0.1503 0.8365 0.0785 0.835(7) Uiso R . P 2 1 .
H521 H 0.4202 -0.2027 0.7916 0.0785 0.835(7) Uiso R . P 2 1 .
H532 H 0.2514 -0.3145 0.8478 0.0676 0.835(7) Uiso R . P 2 1 .
H531 H 0.2453 -0.1697 0.8536 0.0676 0.835(7) Uiso R . P 2 1 .
H533 H 0.1712 -0.2402 0.8203 0.0676 0.835(7) Uiso R . P 2 1 .
H542 H 0.2839 -0.4017 0.7747 0.0856 0.835(7) Uiso R . P 2 1 .
H541 H 0.2025 -0.3270 0.7486 0.0856 0.835(7) Uiso R . P 2 1 .
H543 H 0.2966 -0.3104 0.7363 0.0856 0.835(7) Uiso R . P 2 1 .
H1522 H 0.3979 -0.2833 0.8417 0.0493 0.165(7) Uiso R . P 2 2 .
H1521 H 0.3559 -0.1571 0.8533 0.0493 0.165(7) Uiso R . P 2 2 .
H1523 H 0.4182 -0.1598 0.8180 0.0493 0.165(7) Uiso R . P 2 2 .
H1532 H 0.2446 -0.3804 0.8188 0.0576 0.165(7) Uiso R . P 2 2 .
H1531 H 0.2056 -0.2533 0.8316 0.0576 0.165(7) Uiso R . P 2 2 .
H1533 H 0.1695 -0.3137 0.7848 0.0576 0.165(7) Uiso R . P 2 2 .
H1541 H 0.3486 -0.3835 0.7652 0.0424 0.165(7) Uiso R . P 2 2 .
H1542 H 0.3710 -0.2624 0.7408 0.0424 0.165(7) Uiso R . P 2 2 .
H1543 H 0.2748 -0.3184 0.7300 0.0424 0.165(7) Uiso R . P 2 2 .
H561 H 0.4160 0.7137 0.6272 0.0779 0.870(4) Uiso R . P 3 1 .
H562 H 0.4071 0.6283 0.6679 0.0779 0.870(4) Uiso R . P 3 1 .
H563 H 0.4819 0.6023 0.6404 0.0779 0.870(4) Uiso R . P 3 1 .
H571 H 0.3715 0.6411 0.5496 0.0766 0.870(4) Uiso R . P 3 1 .
H572 H 0.4384 0.5293 0.5588 0.0766 0.870(4) Uiso R . P 3 1 .
H573 H 0.3378 0.5045 0.5389 0.0766 0.870(4) Uiso R . P 3 1 .
H581 H 0.2542 0.6696 0.5943 0.0715 0.870(4) Uiso R . P 3 1 .
H582 H 0.2496 0.5835 0.6354 0.0715 0.870(4) Uiso R . P 3 1 .
H583 H 0.2220 0.5313 0.5867 0.0715 0.870(4) Uiso R . P 3 1 .
H1561 H 0.3096 0.6449 0.5609 0.0500 0.130(4) Uiso R . P 3 2 .
H1563 H 0.2507 0.5346 0.5724 0.0500 0.130(4) Uiso R . P 3 2 .
H1562 H 0.3306 0.5077 0.5484 0.0500 0.130(4) Uiso R . P 3 2 .
H1573 H 0.4752 0.6656 0.6030 0.0463 0.130(4) Uiso R . P 3 2 .
H1572 H 0.5116 0.5580 0.6363 0.0463 0.130(4) Uiso R . P 3 2 .
H1571 H 0.4873 0.5312 0.5848 0.0463 0.130(4) Uiso R . P 3 2 .
H1583 H 0.3566 0.7247 0.6403 0.0468 0.130(4) Uiso R . P 3 2 .
H1582 H 0.3854 0.6275 0.6787 0.0468 0.130(4) Uiso R . P 3 2 .
H1581 H 0.2880 0.6264 0.6511 0.0468 0.130(4) Uiso R . P 3 2 .
H482 H -0.1930 0.3711 0.5109 0.0643 0.9622(13) Uiso R . P 4 1 .
H481 H -0.1399 0.3883 0.5598 0.0643 0.9622(13) Uiso R . P 4 1 .
H483 H -0.0895 0.3877 0.5196 0.0643 0.9622(13) Uiso R . P 4 1 .
H492 H -0.1821 0.1695 0.4693 0.0591 0.9622(13) Uiso R . P 4 1 .
H491 H -0.1237 0.0597 0.4928 0.0591 0.9622(13) Uiso R . P 4 1 .
H493 H -0.0782 0.1782 0.4770 0.0591 0.9622(13) Uiso R . P 4 1 .
H502 H -0.2611 0.1774 0.5323 0.0584 0.9622(13) Uiso R . P 4 1 .
H501 H -0.2096 0.1892 0.5818 0.0584 0.9622(13) Uiso R . P 4 1 .
H503 H -0.2022 0.0666 0.5547 0.0584 0.9622(13) Uiso R . P 4 1 .
H1482 H -0.2484 0.3240 0.5613 0.0462 0.0380(13) Uiso R . P 4 2 .
H1481 H -0.1688 0.3272 0.6021 0.0462 0.0380(13) Uiso R . P 4 2 .
H1483 H -0.2181 0.2013 0.5878 0.0462 0.0380(13) Uiso R . P 4 2 .
H1493 H -0.2240 0.1840 0.4931 0.0374 0.0380(13) Uiso R . P 4 2 .
H1491 H -0.1781 0.0826 0.5268 0.0374 0.0380(13) Uiso R . P 4 2 .
H1492 H -0.1277 0.1381 0.4910 0.0374 0.0380(13) Uiso R . P 4 2 .
H1501 H -0.1748 0.4186 0.5095 0.0460 0.0380(13) Uiso R . P 4 2 .
H1502 H -0.0821 0.4393 0.5406 0.0460 0.0380(13) Uiso R . P 4 2 .
H1503 H -0.0891 0.3605 0.4967 0.0460 0.0380(13) Uiso R . P 4 2 .
H9022 H 0.0182 0.5511 0.3716 0.0927 0.596(11) Uiso R . P 5 1 .
H9021 H -0.0829 0.5161 0.3614 0.0927 0.596(11) Uiso R . P 5 1 .
H9033 H -0.0119 0.4333 0.3054 0.1302 0.596(11) Uiso R . P 5 1 .
H9032 H 0.0540 0.3597 0.3419 0.1302 0.596(11) Uiso R . P 5 1 .
H9031 H -0.0471 0.3247 0.3317 0.1302 0.596(11) Uiso R . P 5 1 .
H9122 H -0.0844 0.4894 0.3588 0.1147 0.404(11) Uiso R . P 5 2 .
H9121 H -0.0583 0.3521 0.3493 0.1147 0.404(11) Uiso R . P 5 2 .
H9131 H 0.0190 0.4966 0.3119 0.1147 0.404(11) Uiso R . P 5 2 .
H9133 H 0.0599 0.5603 0.3575 0.1147 0.404(11) Uiso R . P 5 2 .
H9132 H 0.0860 0.4229 0.3480 0.1147 0.404(11) Uiso R . P 5 2 .
H9111 H -0.0351 0.4689 0.4297 0.1070 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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 '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
S2 . C1 . C25 . 114.35(17) yes
S2 . C1 . C26 . 124.82(18) yes
C25 . C1 . C26 . 120.6(2) yes
C1 . S2 . C3 . 101.02(11) yes
C1 . S2 . O36 . 108.16(12) yes
C3 . S2 . O36 . 106.58(11) yes
C1 . S2 . O37 . 110.82(10) yes
C3 . S2 . O37 . 109.52(11) yes
O36 . S2 . O37 . 119.14(12) yes
S2 . C3 . C4 . 119.95(19) yes
S2 . C3 . C8 . 120.48(17) yes
C4 . C3 . C8 . 119.5(2) yes
C3 . C4 . C5 . 121.2(2) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . C6 . 117.7(2) yes
C4 . C5 . C43 . 121.8(3) yes
C6 . C5 . C43 . 120.4(2) yes
C4 . C5 . C6 . 117.7(2) yes
C4 . C5 . C143 . 119.7(5) yes
C6 . C5 . C143 . 122.5(5) yes
C5 . C6 . C7 . 121.6(2) yes
C5 . C6 . H61 . 119.1 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C8 . 119.5(2) yes
C6 . C7 . S29 . 118.73(19) yes
C8 . C7 . S29 . 120.80(19) yes
C6 . C7 . C8 . 119.5(2) yes
C6 . C7 . S129 . 110.3(5) yes
C8 . C7 . S129 . 119.5(5) yes
C3 . C8 . C7 . 120.2(2) yes
C3 . C8 . O9 . 116.3(2) yes
C7 . C8 . O9 . 123.5(2) yes
C8 . O9 . C10 . 121.82(18) yes
O9 . C10 . C11 . 125.7(2) yes
O9 . C10 . C28 . 112.11(19) yes
C11 . C10 . C28 . 122.2(2) yes
C10 . C11 . C12 . 119.7(2) yes
C10 . C11 . S29 . 118.14(17) yes
C12 . C11 . S29 . 120.66(17) yes
C10 . C11 . C12 . 119.7(2) yes
C10 . C11 . S129 . 120.0(5) yes
C12 . C11 . S129 . 110.6(5) yes
C11 . C12 . C13 . 116.4(2) yes
C11 . C12 . C47 . 122.6(2) yes
C13 . C12 . C47 . 121.0(2) yes
C11 . C12 . C13 . 116.4(2) yes
C11 . C12 . C147 . 126.2(15) yes
C13 . C12 . C147 . 113.6(15) yes
C12 . C13 . C14 . 122.4(2) yes
C12 . C13 . H131 . 118.8 no
C14 . C13 . H131 . 118.8 no
C13 . C14 . S15 . 116.65(18) yes
C13 . C14 . C28 . 120.2(2) yes
S15 . C14 . C28 . 123.15(17) yes
C14 . S15 . C16 . 106.63(11) yes
C14 . S15 . O38 . 107.65(13) yes
C16 . S15 . O38 . 107.00(13) yes
C14 . S15 . O39 . 106.60(13) yes
C16 . S15 . O39 . 110.48(14) yes
O38 . S15 . O39 . 117.92(18) yes
S15 . C16 . C17 . 117.3(2) yes
S15 . C16 . C27 . 120.80(19) yes
C17 . C16 . C27 . 121.4(2) yes
C16 . C17 . C18 . 121.0(2) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 119.7 no
C17 . C18 . C19 . 117.3(2) yes
C17 . C18 . C51 . 120.1(2) yes
C19 . C18 . C51 . 122.6(2) yes
C17 . C18 . C19 . 117.3(2) yes
C17 . C18 . C151 . 122.4(6) yes
C19 . C18 . C151 . 119.5(6) yes
C18 . C19 . C20 . 121.6(2) yes
C18 . C19 . H191 . 119.4 no
C20 . C19 . H191 . 119.0 no
C19 . C20 . S21 . 117.52(18) yes
C19 . C20 . C27 . 121.4(2) yes
S21 . C20 . C27 . 120.90(18) yes
C20 . S21 . C22 . 107.05(10) yes
C20 . S21 . O40 . 107.22(11) yes
C22 . S21 . O40 . 107.59(11) yes
C20 . S21 . O41 . 109.06(12) yes
C22 . S21 . O41 . 107.36(11) yes
O40 . S21 . O41 . 118.09(12) yes
S21 . C22 . C23 . 117.17(18) yes
S21 . C22 . C26 . 120.22(17) yes
C23 . C22 . C26 . 122.4(2) yes
C22 . C23 . C24 . 121.3(2) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 116.6(2) yes
C23 . C24 . C55 . 121.7(2) yes
C25 . C24 . C55 . 121.7(2) yes
C23 . C24 . C25 . 116.6(2) yes
C23 . C24 . C155 . 114.8(6) yes
C25 . C24 . C155 . 127.9(6) yes
C1 . C25 . C24 . 122.7(2) yes
C1 . C25 . H251 . 118.5 no
C24 . C25 . H251 . 118.7 no
C22 . C26 . C1 . 116.3(2) yes
C22 . C26 . O30 . 118.88(19) yes
C1 . C26 . O30 . 124.8(2) yes
C16 . C27 . C20 . 117.0(2) yes
C16 . C27 . O32 . 121.2(2) yes
C20 . C27 . O32 . 121.3(2) yes
C10 . C28 . C14 . 117.7(2) yes
C10 . C28 . O34 . 118.5(2) yes
C14 . C28 . O34 . 123.6(2) yes
C11 . S29 . C7 . 97.16(11) yes
C11 . S29 . O42 . 104.35(11) yes
C7 . S29 . O42 . 106.00(12) yes
C11 . S129 . C7 . 89.2(7) yes
C11 . S129 . O142 . 110(2) yes
C7 . S129 . O142 . 128(2) yes
C26 . O30 . C31 . 116.53(18) yes
O30 . C31 . H312 . 109.6 no
O30 . C31 . H311 . 109.4 no
H312 . C31 . H311 . 109.5 no
O30 . C31 . H313 . 109.4 no
H312 . C31 . H313 . 109.5 no
H311 . C31 . H313 . 109.5 no
C27 . O32 . C33 . 114.3(2) yes
O32 . C33 . H332 . 109.9 no
O32 . C33 . H331 . 109.2 no
H332 . C33 . H331 . 109.5 no
O32 . C33 . H333 . 109.4 no
H332 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 109.5 no
C28 . O34 . C35 . 113.98(18) yes
O34 . C35 . H352 . 109.5 no
O34 . C35 . H351 . 109.4 no
H352 . C35 . H351 . 109.5 no
O34 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
H351 . C35 . H353 . 109.5 no
C5 . C43 . C44 . 109.7(3) yes
C5 . C43 . C45 . 108.5(3) yes
C44 . C43 . C45 . 109.6(4) yes
C5 . C43 . C46 . 112.2(3) yes
C44 . C43 . C46 . 108.3(4) yes
C45 . C43 . C46 . 108.6(4) yes
C43 . C44 . H442 . 110.1 no
C43 . C44 . H441 . 109.8 no
H442 . C44 . H441 . 109.5 no
C43 . C44 . H443 . 108.5 no
H442 . C44 . H443 . 109.5 no
H441 . C44 . H443 . 109.5 no
C43 . C45 . H452 . 109.6 no
C43 . C45 . H451 . 108.7 no
H452 . C45 . H451 . 109.5 no
C43 . C45 . H453 . 110.1 no
H452 . C45 . H453 . 109.5 no
H451 . C45 . H453 . 109.5 no
C43 . C46 . H462 . 110.0 no
C43 . C46 . H461 . 109.7 no
H462 . C46 . H461 . 109.5 no
C43 . C46 . H463 . 108.7 no
H462 . C46 . H463 . 109.5 no
H461 . C46 . H463 . 109.5 no
C5 . C143 . C144 . 111.3(9) yes
C5 . C143 . C145 . 107.2(9) yes
C144 . C143 . C145 . 108.9(9) yes
C5 . C143 . C146 . 110.8(9) yes
C144 . C143 . C146 . 108.4(9) yes
C145 . C143 . C146 . 110.2(9) yes
C143 . C144 . H1441 . 110.0 no
C143 . C144 . H1443 . 113.0 no
H1441 . C144 . H1443 . 109.5 no
C143 . C144 . H1442 . 105.2 no
H1441 . C144 . H1442 . 109.5 no
H1443 . C144 . H1442 . 109.5 no
C143 . C145 . H1451 . 108.0 no
C143 . C145 . H1453 . 115.0 no
H1451 . C145 . H1453 . 109.5 no
C143 . C145 . H1452 . 105.2 no
H1451 . C145 . H1452 . 109.5 no
H1453 . C145 . H1452 . 109.5 no
C143 . C146 . H1461 . 109.7 no
C143 . C146 . H1463 . 105.2 no
H1461 . C146 . H1463 . 109.5 no
C143 . C146 . H1462 . 113.3 no
H1461 . C146 . H1462 . 109.5 no
H1463 . C146 . H1462 . 109.5 no
C12 . C47 . C48 . 111.5(2) yes
C12 . C47 . C49 . 110.0(2) yes
C48 . C47 . C49 . 110.5(2) yes
C12 . C47 . C50 . 110.9(2) yes
C48 . C47 . C50 . 108.2(2) yes
C49 . C47 . C50 . 105.6(2) yes
C47 . C48 . H482 . 109.8 no
C47 . C48 . H481 . 109.2 no
H482 . C48 . H481 . 109.5 no
C47 . C48 . H483 . 109.3 no
H482 . C48 . H483 . 109.5 no
H481 . C48 . H483 . 109.5 no
C47 . C49 . H492 . 109.7 no
C47 . C49 . H491 . 109.1 no
H492 . C49 . H491 . 109.5 no
C47 . C49 . H493 . 109.6 no
H492 . C49 . H493 . 109.5 no
H491 . C49 . H493 . 109.5 no
C47 . C50 . H502 . 109.7 no
C47 . C50 . H501 . 109.5 no
H502 . C50 . H501 . 109.5 no
C47 . C50 . H503 . 109.2 no
H502 . C50 . H503 . 109.5 no
H501 . C50 . H503 . 109.5 no
C12 . C147 . C148 . 115(3) yes
C12 . C147 . C149 . 96(3) yes
C148 . C147 . C149 . 108.8(10) yes
C12 . C147 . C150 . 118(4) yes
C148 . C147 . C150 . 109.2(10) yes
C149 . C147 . C150 . 109.2(10) yes
C147 . C148 . H1482 . 109.0 no
C147 . C148 . H1481 . 107.5 no
H1482 . C148 . H1481 . 109.5 no
C147 . C148 . H1483 . 111.9 no
H1482 . C148 . H1483 . 109.5 no
H1481 . C148 . H1483 . 109.5 no
C147 . C149 . H1493 . 109.9 no
C147 . C149 . H1491 . 106.9 no
H1493 . C149 . H1491 . 109.5 no
C147 . C149 . H1492 . 111.5 no
H1493 . C149 . H1492 . 109.5 no
H1491 . C149 . H1492 . 109.5 no
C147 . C150 . H1501 . 110.3 no
C147 . C150 . H1502 . 111.3 no
H1501 . C150 . H1502 . 109.5 no
C147 . C150 . H1503 . 106.8 no
H1501 . C150 . H1503 . 109.5 no
H1502 . C150 . H1503 . 109.5 no
C18 . C51 . C52 . 111.8(3) yes
C18 . C51 . C53 . 108.9(3) yes
C52 . C51 . C53 . 108.5(3) yes
C18 . C51 . C54 . 109.3(3) yes
C52 . C51 . C54 . 109.3(4) yes
C53 . C51 . C54 . 109.0(4) yes
C51 . C52 . H522 . 109.1 no
C51 . C52 . H523 . 109.1 no
H522 . C52 . H523 . 109.5 no
C51 . C52 . H521 . 110.1 no
H522 . C52 . H521 . 109.5 no
H523 . C52 . H521 . 109.5 no
C51 . C53 . H532 . 110.2 no
C51 . C53 . H531 . 109.2 no
H532 . C53 . H531 . 109.5 no
C51 . C53 . H533 . 109.0 no
H532 . C53 . H533 . 109.5 no
H531 . C53 . H533 . 109.5 no
C51 . C54 . H542 . 109.6 no
C51 . C54 . H541 . 109.6 no
H542 . C54 . H541 . 109.5 no
C51 . C54 . H543 . 109.2 no
H542 . C54 . H543 . 109.5 no
H541 . C54 . H543 . 109.5 no
C18 . C151 . C152 . 109.1(14) yes
C18 . C151 . C153 . 109.8(11) yes
C152 . C151 . C153 . 108.7(9) yes
C18 . C151 . C154 . 111.0(11) yes
C152 . C151 . C154 . 110.0(9) yes
C153 . C151 . C154 . 108.1(9) yes
C151 . C152 . H1522 . 110.4 no
C151 . C152 . H1521 . 111.4 no
H1522 . C152 . H1521 . 109.5 no
C151 . C152 . H1523 . 106.6 no
H1522 . C152 . H1523 . 109.5 no
H1521 . C152 . H1523 . 109.5 no
C151 . C153 . H1532 . 109.4 no
C151 . C153 . H1531 . 106.6 no
H1532 . C153 . H1531 . 109.5 no
C151 . C153 . H1533 . 112.3 no
H1532 . C153 . H1533 . 109.5 no
H1531 . C153 . H1533 . 109.5 no
C151 . C154 . H1541 . 109.4 no
C151 . C154 . H1542 . 111.8 no
H1541 . C154 . H1542 . 109.5 no
C151 . C154 . H1543 . 107.1 no
H1541 . C154 . H1543 . 109.5 no
H1542 . C154 . H1543 . 109.5 no
C24 . C55 . C56 . 109.3(2) yes
C24 . C55 . C57 . 113.6(3) yes
C56 . C55 . C57 . 109.1(3) yes
C24 . C55 . C58 . 108.5(3) yes
C56 . C55 . C58 . 108.2(3) yes
C57 . C55 . C58 . 108.1(3) yes
C55 . C56 . H561 . 109.5 no
C55 . C56 . H562 . 110.0 no
H561 . C56 . H562 . 109.5 no
C55 . C56 . H563 . 108.9 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
C55 . C57 . H571 . 109.6 no
C55 . C57 . H572 . 109.6 no
H571 . C57 . H572 . 109.5 no
C55 . C57 . H573 . 109.3 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C55 . C58 . H581 . 109.8 no
C55 . C58 . H582 . 109.4 no
H581 . C58 . H582 . 109.5 no
C55 . C58 . H583 . 109.2 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
C24 . C155 . C156 . 101.6(11) yes
C24 . C155 . C157 . 109.5(11) yes
C156 . C155 . C157 . 109.6(9) yes
C24 . C155 . C158 . 118.0(11) yes
C156 . C155 . C158 . 109.4(9) yes
C157 . C155 . C158 . 108.5(9) yes
C155 . C156 . H1561 . 107.9 no
C155 . C156 . H1563 . 111.9 no
H1561 . C156 . H1563 . 109.5 no
C155 . C156 . H1562 . 108.5 no
H1561 . C156 . H1562 . 109.5 no
H1563 . C156 . H1562 . 109.5 no
C155 . C157 . H1573 . 109.1 no
C155 . C157 . H1572 . 107.8 no
H1573 . C157 . H1572 . 109.5 no
C155 . C157 . H1571 . 111.5 no
H1573 . C157 . H1571 . 109.5 no
H1572 . C157 . H1571 . 109.5 no
C155 . C158 . H1583 . 110.4 no
C155 . C158 . H1582 . 110.1 no
H1583 . C158 . H1582 . 109.5 no
C155 . C158 . H1581 . 107.9 no
H1583 . C158 . H1581 . 109.5 no
H1582 . C158 . H1581 . 109.5 no
C902 . O901 . H9111 . 104.4 no
O901 . C902 . C903 . 106.8(8) yes
O901 . C902 . H9022 . 111.1 no
C903 . C902 . H9022 . 109.3 no
O901 . C902 . H9021 . 109.5 no
C903 . C902 . H9021 . 110.7 no
H9022 . C902 . H9021 . 109.5 no
C902 . C903 . H9033 . 109.7 no
C902 . C903 . H9032 . 110.0 no
H9033 . C903 . H9032 . 109.5 no
C902 . C903 . H9031 . 108.7 no
H9033 . C903 . H9031 . 109.5 no
H9032 . C903 . H9031 . 109.5 no
C912 . O911 . H9111 . 112.9 no
O911 . C912 . C913 . 108.2(9) yes
O911 . C912 . H9122 . 109.7 no
C913 . C912 . H9122 . 107.5 no
O911 . C912 . H9121 . 110.4 no
C913 . C912 . H9121 . 111.6 no
H9122 . C912 . H9121 . 109.5 no
C912 . C913 . H9131 . 109.5 no
C912 . C913 . H9133 . 111.5 no
H9131 . C913 . H9133 . 109.5 no
C912 . C913 . H9132 . 107.4 no
H9131 . C913 . H9132 . 109.5 no
H9133 . C913 . H9132 . 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
C1 . S2 . 1.782(2) yes
C1 . C25 . 1.398(3) yes
C1 . C26 . 1.398(3) yes
S2 . C3 . 1.786(2) yes
S2 . O36 . 1.4333(19) yes
S2 . O37 . 1.4343(19) yes
C3 . C4 . 1.385(3) yes
C3 . C8 . 1.391(3) yes
C4 . C5 . 1.404(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.386(4) yes
C5 . C43 . 1.523(4) yes
C5 . C6 . 1.386(4) yes
C5 . C143 . 1.580(15) yes
C6 . C7 . 1.390(3) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.381(3) yes
C7 . S29 . 1.783(3) yes
C7 . C8 . 1.381(3) yes
C7 . S129 . 1.952(16) yes
C8 . O9 . 1.362(3) yes
O9 . C10 . 1.364(3) yes
C10 . C11 . 1.386(3) yes
C10 . C28 . 1.397(3) yes
C11 . C12 . 1.415(3) yes
C11 . S29 . 1.797(2) yes
C11 . C12 . 1.415(3) yes
C11 . S129 . 1.869(16) yes
C12 . C13 . 1.390(3) yes
C12 . C47 . 1.542(3) yes
C12 . C13 . 1.390(3) yes
C12 . C147 . 1.68(4) yes
C13 . C14 . 1.400(3) yes
C13 . H131 . 0.950 no
C14 . S15 . 1.786(2) yes
C14 . C28 . 1.365(3) yes
S15 . C16 . 1.777(2) yes
S15 . O38 . 1.433(3) yes
S15 . O39 . 1.426(3) yes
C16 . C17 . 1.387(4) yes
C16 . C27 . 1.402(4) yes
C17 . C18 . 1.399(3) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.384(3) yes
C18 . C51 . 1.514(5) yes
C18 . C19 . 1.384(3) yes
C18 . C151 . 1.601(18) yes
C19 . C20 . 1.391(3) yes
C19 . H191 . 0.950 no
C20 . S21 . 1.770(2) yes
C20 . C27 . 1.386(3) yes
S21 . C22 . 1.780(2) yes
S21 . O40 . 1.4345(19) yes
S21 . O41 . 1.4352(19) yes
C22 . C23 . 1.380(3) yes
C22 . C26 . 1.405(3) yes
C23 . C24 . 1.397(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.383(4) yes
C24 . C55 . 1.536(4) yes
C24 . C25 . 1.383(4) yes
C24 . C155 . 1.512(16) yes
C25 . H251 . 0.950 no
C26 . O30 . 1.353(3) yes
C27 . O32 . 1.363(3) yes
C28 . O34 . 1.361(3) yes
S29 . O42 . 1.493(2) yes
S129 . O142 . 1.490(5) yes
O30 . C31 . 1.437(3) yes
C31 . H312 . 0.950 no
C31 . H311 . 0.950 no
C31 . H313 . 0.950 no
O32 . C33 . 1.453(3) yes
C33 . H332 . 0.950 no
C33 . H331 . 0.950 no
C33 . H333 . 0.950 no
O34 . C35 . 1.436(3) yes
C35 . H352 . 0.950 no
C35 . H351 . 0.950 no
C35 . H353 . 0.950 no
C43 . C44 . 1.527(4) yes
C43 . C45 . 1.536(4) yes
C43 . C46 . 1.527(4) yes
C44 . H442 . 0.950 no
C44 . H441 . 0.950 no
C44 . H443 . 0.950 no
C45 . H452 . 0.950 no
C45 . H451 . 0.950 no
C45 . H453 . 0.950 no
C46 . H462 . 0.950 no
C46 . H461 . 0.950 no
C46 . H463 . 0.950 no
C143 . C144 . 1.540(5) yes
C143 . C145 . 1.538(5) yes
C143 . C146 . 1.538(5) yes
C144 . H1441 . 0.950 no
C144 . H1443 . 0.950 no
C144 . H1442 . 0.950 no
C145 . H1451 . 0.950 no
C145 . H1453 . 0.950 no
C145 . H1452 . 0.950 no
C146 . H1461 . 0.950 no
C146 . H1463 . 0.950 no
C146 . H1462 . 0.950 no
C47 . C48 . 1.531(3) yes
C47 . C49 . 1.545(3) yes
C47 . C50 . 1.535(3) yes
C48 . H482 . 0.950 no
C48 . H481 . 0.950 no
C48 . H483 . 0.950 no
C49 . H492 . 0.950 no
C49 . H491 . 0.950 no
C49 . H493 . 0.950 no
C50 . H502 . 0.950 no
C50 . H501 . 0.950 no
C50 . H503 . 0.950 no
C147 . C148 . 1.540(5) yes
C147 . C149 . 1.540(5) yes
C147 . C150 . 1.540(5) yes
C148 . H1482 . 0.950 no
C148 . H1481 . 0.950 no
C148 . H1483 . 0.950 no
C149 . H1493 . 0.950 no
C149 . H1491 . 0.950 no
C149 . H1492 . 0.950 no
C150 . H1501 . 0.950 no
C150 . H1502 . 0.950 no
C150 . H1503 . 0.950 no
C51 . C52 . 1.529(4) yes
C51 . C53 . 1.536(4) yes
C51 . C54 . 1.532(4) yes
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C52 . H521 . 0.950 no
C53 . H532 . 0.950 no
C53 . H531 . 0.950 no
C53 . H533 . 0.950 no
C54 . H542 . 0.950 no
C54 . H541 . 0.950 no
C54 . H543 . 0.950 no
C151 . C152 . 1.539(5) yes
C151 . C153 . 1.537(5) yes
C151 . C154 . 1.540(5) yes
C152 . H1522 . 0.950 no
C152 . H1521 . 0.950 no
C152 . H1523 . 0.950 no
C153 . H1532 . 0.950 no
C153 . H1531 . 0.950 no
C153 . H1533 . 0.950 no
C154 . H1541 . 0.950 no
C154 . H1542 . 0.950 no
C154 . H1543 . 0.950 no
C55 . C56 . 1.531(3) yes
C55 . C57 . 1.529(4) yes
C55 . C58 . 1.536(4) yes
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 0.950 no
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
C155 . C156 . 1.539(5) yes
C155 . C157 . 1.539(5) yes
C155 . C158 . 1.539(5) yes
C156 . H1561 . 0.950 no
C156 . H1563 . 0.950 no
C156 . H1562 . 0.950 no
C157 . H1573 . 0.950 no
C157 . H1572 . 0.950 no
C157 . H1571 . 0.950 no
C158 . H1583 . 0.950 no
C158 . H1582 . 0.950 no
C158 . H1581 . 0.950 no
O901 . C902 . 1.423(5) yes
O901 . H9111 . 0.910 no
C902 . C903 . 1.507(5) yes
C902 . H9022 . 0.950 no
C902 . H9021 . 0.950 no
C903 . H9033 . 0.950 no
C903 . H9032 . 0.950 no
C903 . H9031 . 0.950 no
O911 . C912 . 1.425(5) yes
O911 . H9111 . 1.003 no
C912 . C913 . 1.508(5) yes
C912 . H9122 . 0.950 no
C912 . H9121 . 0.950 no
C913 . H9131 . 0.950 no
C913 . H9133 . 0.950 no
C913 . H9132 . 0.950 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
C33 . H331 . O41 . 124 0.95 2.50 3.137(5) yes
C33 . H333 . O39 . 131 0.95 2.49 3.194(5) yes
C53 . H533 . O39 4_546 152 0.95 2.60 3.460(14) yes
C153 . H1533 . O39 4_546 132 0.95 2.27 2.995(14) yes
C58 . H583 . O42 . 171 0.95 2.54 3.486(14) yes
C49 . H491 . O142 2_556 126 0.95 2.45 3.106(14) yes
C149 . H1492 . O142 . 154 0.95 2.08 2.962(14) yes
C150 . H1502 . O901 2_566 178 0.95 2.42 3.369(14) yes
C150 . H1502 . O911 2_566 179 0.95 2.39 3.340(14) yes
O901 . H9111 . O42 2_566 171 0.91 1.98 2.880(14) yes
O911 . H9111 . O42 2_566 176 1.00 1.98 2.979(14) yes
