# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10a
_database_code_depnum_ccdc_archive 'CCDC 2227440'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

_cell_length_a                   15.1655(5)
_cell_length_b                   10.6137(4)
_cell_length_c                   30.1233(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.9433(17)
_cell_angle_gamma                90
_cell_volume                     4760.5(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '
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_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'


_cell_formula_units_Z            4

_chemical_formula_sum            'C45 H58 O12 S4'
_chemical_formula_moiety         'C43 H52 O11 S4, C2 H6 O'
_chemical_compound_source        .
_chemical_formula_weight         919.24


_cell_measurement_reflns_used    209
_cell_measurement_theta_min      11.27
_cell_measurement_theta_max      47.56
_cell_measurement_temperature    180

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.058
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_max          0.518

_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952.062
_exptl_absorpt_coefficient_mu    2.320

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            90617
_diffrn_reflns_av_unetI/netI     0.089
_reflns_number_total             9046
_diffrn_reflns_av_R_equivalents  0.062


_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         70.446
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        69.037
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_oxford_diffrn_Wilson_B_factor   2.43
_oxford_diffrn_Wilson_scale      100.92

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.63
_refine_diff_density_max         0.65


_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     271
_refine_ls_number_parameters     749
_refine_ls_number_reflns         9046
_oxford_refine_ls_R_factor_ref   0.0575
_refine_ls_R_factor_all          0.0575
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_all         0.1345
_refine_ls_goodness_of_fit_ref   0.9864
_refine_ls_shift/su_max          0.0034361
_refine_ls_shift/su_mean         0.0000919

_oxford_reflns_number_all        9046
_oxford_refine_ls_R_factor_all   0.0575
_oxford_refine_ls_wR_factor_all  0.1345

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7578
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_gt          0.1269


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 4.73P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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 . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.08471(2)
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_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_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


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10c
_database_code_depnum_ccdc_archive 'CCDC 2227442'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

_cell_length_a                   12.4947(5)
_cell_length_b                   12.7653(6)
_cell_length_c                   19.6418(8)
_cell_angle_alpha                92.4959(17)
_cell_angle_beta                 90.0704(16)
_cell_angle_gamma                112.6404(15)
_cell_volume                     2888.1(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C51.88 H70.34 Cl3.47 O12.16 S4'
_chemical_formula_moiety         
'C49 H64 O11 S4, 1.736(C H2 Cl2), 0.573(C2 H5 O), 0.59(O)'
_chemical_compound_source        .
_chemical_formula_weight         1140.03


_cell_measurement_reflns_used    9137
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.72
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.228
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_max          0.525

_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1203.940
_exptl_absorpt_coefficient_mu    0.382

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex4 (Bruker AXS, 2021)'
_computing_cell_refinement       'Apex4 (Bruker AXS, 2021)'
_computing_data_reduction        'Apex4 (Bruker AXS, 2021)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            128422
_diffrn_reflns_av_unetI/netI     0.069
_reflns_number_total             12231
_diffrn_reflns_av_R_equivalents  0.051

_diffrn_reflns_theta_min         1.730
_diffrn_reflns_theta_max         26.724
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.724
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.61
_oxford_diffrn_Wilson_scale      118.01

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.86
_refine_diff_density_max         0.90

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     89
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12169
_oxford_refine_ls_R_factor_ref   0.0716
_refine_ls_R_factor_all          0.0716
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_all         0.1685
_refine_ls_goodness_of_fit_ref   0.9965
_refine_ls_shift/su_max          0.0020138
_refine_ls_shift/su_mean         0.0000584

_oxford_reflns_number_all        12223
_oxford_refine_ls_R_factor_all   0.0723
_oxford_refine_ls_wR_factor_all  0.1706

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9913
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_gt          0.1435


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 5.80P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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 0.5213(2) 0.0521(2) 0.17142(14) 0.0266 1.0000 Uani . . . . . .
S2 S 0.61083(6) 0.13912(6) 0.10854(3) 0.0295 1.0000 Uani . . . . . .
C3 C 0.5259(2) 0.2164(2) 0.08447(14) 0.0291 1.0000 Uani . . . . . .
C4 C 0.4946(3) 0.2125(2) 0.01625(14) 0.0314 1.0000 Uani . . . . . .
C5 C 0.4234(3) 0.2661(2) -0.00546(14) 0.0323 1.0000 Uani . . . . . .
C6 C 0.3766(3) 0.3160(2) 0.04423(14) 0.0313 1.0000 Uani . . . . . .
C7 C 0.4059(2) 0.3190(2) 0.11289(13) 0.0276 1.0000 Uani . . . . . .
C8 C 0.4851(2) 0.2749(2) 0.13300(13) 0.0257 1.0000 Uani . . . . . .
O9 O 0.52381(17) 0.28121(17) 0.19847(9) 0.0290 1.0000 Uani . . . . . .
C10 C 0.4953(2) 0.3436(2) 0.24915(13) 0.0246 1.0000 Uani . . . . . .
C11 C 0.4079(2) 0.3854(2) 0.24566(13) 0.0270 1.0000 Uani . . . . . .
C12 C 0.3827(2) 0.4425(2) 0.30339(14) 0.0281 1.0000 Uani . . . . . .
C13 C 0.4378(2) 0.4388(2) 0.36415(14) 0.0287 1.0000 Uani . . . . . .
C14 C 0.5246(2) 0.3962(2) 0.36697(13) 0.0253 1.0000 Uani . . . . . .
S15 S 0.58413(6) 0.39279(6) 0.44899(3) 0.0265 1.0000 Uani . . . . . .
C16 C 0.6247(2) 0.2739(2) 0.44522(13) 0.0255 1.0000 Uani . . . . . .
C17 C 0.7365(2) 0.2916(2) 0.46624(13) 0.0278 1.0000 Uani . . . . . .
C18 C 0.7791(2) 0.2050(2) 0.45996(13) 0.0273 1.0000 Uani . . . . . .
C19 C 0.7074(2) 0.1035(2) 0.42715(13) 0.0266 1.0000 Uani . . . . . .
C20 C 0.5946(2) 0.0854(2) 0.40661(13) 0.0244 1.0000 Uani . . . . . .
S21 S 0.51020(6) -0.04725(6) 0.36505(3) 0.0273 1.0000 Uani . . . . . .
C22 C 0.4722(2) -0.0199(2) 0.28214(14) 0.0260 1.0000 Uani . . . . . .
C23 C 0.3564(2) -0.0721(2) 0.26177(16) 0.0314 1.0000 Uani . . . . . .
C24 C 0.3212(2) -0.0680(2) 0.19529(16) 0.0326 1.0000 Uani . . . . . .
C25 C 0.4058(3) -0.0050(2) 0.15072(15) 0.0322 1.0000 Uani . . . . . .
C26 C 0.5579(2) 0.0430(2) 0.23762(13) 0.0245 1.0000 Uani . . . . . .
C27 C 0.5497(2) 0.1687(2) 0.41735(13) 0.0245 1.0000 Uani . . . . . .
C28 C 0.5622(2) 0.3574(2) 0.30883(13) 0.0261 1.0000 Uani . . . . . .
S29 S 0.31436(6) 0.35157(7) 0.17185(4) 0.0331 1.0000 Uani . . . . . .
O30 O 0.71943(17) 0.21552(19) 0.13763(11) 0.0377 1.0000 Uani . . . . . .
O31 O 0.6127(2) 0.0672(2) 0.05065(11) 0.0406 1.0000 Uani . . . . . .
C32 C 0.3922(3) 0.2686(3) -0.08105(14) 0.0383 1.0000 Uani . . . . . .
C33 C 0.4311(5) 0.3941(3) -0.09908(19) 0.0621 1.0000 Uani . . . . . .
C34 C 0.4562(4) 0.2144(3) -0.12739(16) 0.0483 1.0000 Uani . . . . . .
C35 C 0.2632(4) 0.2048(4) -0.09221(19) 0.0632 1.0000 Uani . . . . . .
C36 C 0.2983(3) 0.5048(3) 0.30188(15) 0.0394 1.0000 Uani . . . . . .
C37 C 0.2985(4) 0.5655(4) 0.37100(18) 0.0559 1.0000 Uani . . . . . .
C38 C 0.3396(4) 0.5971(4) 0.24975(19) 0.0598 1.0000 Uani . . . . . .
C39 C 0.1729(3) 0.4223(4) 0.2863(2) 0.0647 1.0000 Uani . . . . . .
O40 O 0.68873(18) 0.49282(17) 0.46013(10) 0.0338 1.0000 Uani . . . . . .
O41 O 0.49188(18) 0.37323(18) 0.49653(10) 0.0327 1.0000 Uani . . . . . .
C42 C 0.9003(2) 0.2263(3) 0.48796(16) 0.0349 1.0000 Uani . . . . . .
C43 C 0.9902(3) 0.3308(4) 0.4570(3) 0.0640 1.0000 Uani . . . . . .
C44 C 0.8993(4) 0.2448(4) 0.56540(18) 0.0618 1.0000 Uani . . . . . .
C45 C 0.9348(3) 0.1250(3) 0.47258(19) 0.0461 1.0000 Uani . . . . . .
O46 O 0.40429(18) -0.09882(18) 0.40103(11) 0.0364 1.0000 Uani . . . . . .
O47 O 0.58429(19) -0.10932(17) 0.35634(11) 0.0366 1.0000 Uani . . . . . .
C48 C 0.1956(3) -0.1296(3) 0.16907(19) 0.0449 1.0000 Uani . . . . . .
C49 C 0.1563(3) -0.0461(4) 0.1331(3) 0.0703 1.0000 Uani . . . . . .
C50 C 0.1916(4) -0.2252(4) 0.1183(3) 0.0680 1.0000 Uani . . . . . .
C51 C 0.1138(3) -0.1801(5) 0.2268(3) 0.0883 1.0000 Uani . . . . . .
O52 O 0.66973(16) 0.09280(16) 0.26017(10) 0.0285 1.0000 Uani . . . . . .
C53 C 0.7452(2) 0.0378(3) 0.23434(16) 0.0338 1.0000 Uani . . . . . .
C54 C 0.8671(3) 0.1110(4) 0.25474(18) 0.0475 1.0000 Uani . . . . . .
C55 C 0.9487(3) 0.0531(4) 0.2326(2) 0.0626 1.0000 Uani . . . . . .
O56 O 0.44080(15) 0.15234(16) 0.39508(9) 0.0270 1.0000 Uani . . . . . .
C57 C 0.3517(2) 0.1183(3) 0.44710(15) 0.0339 1.0000 Uani . . . . . .
C58 C 0.2568(3) 0.1567(3) 0.4268(2) 0.0481 1.0000 Uani . . . . . .
C59 C 0.2012(4) 0.1081(5) 0.3594(2) 0.0762 1.0000 Uani . . . . . .
O60 O 0.65337(17) 0.3253(2) 0.31016(10) 0.0365 1.0000 Uani D . . . . .
C61 C 0.7515(5) 0.3828(10) 0.2684(3) 0.0476 0.578(7) Uani D U P 1 1 .
C62 C 0.8399(6) 0.4703(6) 0.3149(3) 0.0624 0.578(7) Uani D U P 1 1 .
C63 C 0.9366(6) 0.5464(7) 0.2700(4) 0.0773 0.578(7) Uani D U P 1 1 .
C161 C 0.7441(6) 0.3870(14) 0.2638(4) 0.0477 0.422(7) Uani D U P 1 2 .
C162 C 0.8661(6) 0.4129(7) 0.2902(5) 0.0479 0.422(7) Uani D U P 1 2 .
C163 C 0.9075(8) 0.5215(8) 0.3370(6) 0.0633 0.422(7) Uani D U P 1 2 .
O64 O 0.21909(19) 0.2399(2) 0.18365(13) 0.0503 1.0000 Uani . . . . . .
C901 C 0.7033(3) 0.7181(3) 0.37019(18) 0.0488 1.0000 Uani . . . . . .
Cl902 Cl 0.68289(12) 0.67207(10) 0.28409(5) 0.0699 1.0000 Uani . . . . . .
Cl903 Cl 0.83335(10) 0.83704(11) 0.38374(6) 0.0735 1.0000 Uani . . . . . .
C904 C 0.0133(11) 0.2483(15) 0.1021(6) 0.1385 0.615(8) Uani . U P 2 1 .
Cl905 Cl -0.0154(7) 0.1411(10) 0.0411(3) 0.2496 0.615(8) Uani . U P 2 1 .
Cl906 Cl 0.0712(5) 0.3845(9) 0.0773(5) 0.2950 0.615(8) Uani . U P 2 1 .
C907 C 0.069(5) 0.376(2) 0.038(2) 0.1385 0.121(6) Uani D U P 2 2 .
Cl908 Cl 0.018(2) 0.230(3) 0.0230(8) 0.1500 0.121(6) Uani D U P 2 2 .
Cl909 Cl 0.002(3) 0.417(2) 0.1064(12) 0.2053 0.121(6) Uani D U P 2 2 .
O910 O -0.2618(8) 0.4488(8) -0.0214(5) 0.1242 0.573(10) Uani D U P 3 1 .
C911 C -0.1833(13) 0.4310(11) 0.0260(7) 0.1569 0.573(10) Uani D U P 3 1 .
C912 C -0.1426(18) 0.5193(15) 0.0845(8) 0.1547 0.573(10) Uani D U P 3 1 .
O913 O -0.1401(19) 0.5598(14) 0.1161(10) 0.1126 0.295(10) Uani . U P 3 2 .
O914 O -0.2151(17) 0.5350(18) -0.0172(11) 0.1289 0.295(10) Uani . U P 3 2 .
H41 H 0.5223 0.1723 -0.0164 0.0363 1.0000 Uiso R . . . . .
H61 H 0.3246 0.3497 0.0308 0.0371 1.0000 Uiso R . . . . .
H131 H 0.4153 0.4663 0.4052 0.0326 1.0000 Uiso R . . . . .
H171 H 0.7851 0.3640 0.4855 0.0330 1.0000 Uiso R . . . . .
H191 H 0.7357 0.0450 0.4187 0.0317 1.0000 Uiso R . . . . .
H231 H 0.3003 -0.1114 0.2940 0.0378 1.0000 Uiso R . . . . .
H251 H 0.3843 -0.0012 0.1048 0.0379 1.0000 Uiso R . . . . .
H331 H 0.4131 0.3988 -0.1456 0.0786 1.0000 Uiso R . . . . .
H332 H 0.5125 0.4301 -0.0915 0.0786 1.0000 Uiso R . . . . .
H333 H 0.3929 0.4308 -0.0709 0.0786 1.0000 Uiso R . . . . .
H341 H 0.4350 0.2172 -0.1735 0.0589 1.0000 Uiso R . . . . .
H342 H 0.5374 0.2547 -0.1212 0.0589 1.0000 Uiso R . . . . .
H343 H 0.4361 0.1375 -0.1164 0.0589 1.0000 Uiso R . . . . .
H351 H 0.2437 0.2061 -0.1388 0.0764 1.0000 Uiso R . . . . .
H352 H 0.2232 0.2404 -0.0647 0.0764 1.0000 Uiso R . . . . .
H353 H 0.2415 0.1283 -0.0799 0.0764 1.0000 Uiso R . . . . .
H371 H 0.2463 0.6034 0.3692 0.0699 1.0000 Uiso R . . . . .
H372 H 0.3742 0.6192 0.3826 0.0699 1.0000 Uiso R . . . . .
H373 H 0.2739 0.5100 0.4045 0.0699 1.0000 Uiso R . . . . .
H381 H 0.2885 0.6362 0.2486 0.0737 1.0000 Uiso R . . . . .
H382 H 0.4153 0.6492 0.2628 0.0737 1.0000 Uiso R . . . . .
H383 H 0.3416 0.5638 0.2058 0.0737 1.0000 Uiso R . . . . .
H391 H 0.1233 0.4629 0.2860 0.0768 1.0000 Uiso R . . . . .
H392 H 0.1489 0.3678 0.3204 0.0768 1.0000 Uiso R . . . . .
H393 H 0.1692 0.3847 0.2430 0.0768 1.0000 Uiso R . . . . .
H431 H 1.0649 0.3428 0.4748 0.0820 1.0000 Uiso R . . . . .
H432 H 0.9728 0.3957 0.4676 0.0820 1.0000 Uiso R . . . . .
H433 H 0.9891 0.3182 0.4089 0.0820 1.0000 Uiso R . . . . .
H441 H 0.9741 0.2583 0.5837 0.0799 1.0000 Uiso R . . . . .
H442 H 0.8435 0.1802 0.5851 0.0799 1.0000 Uiso R . . . . .
H443 H 0.8807 0.3093 0.5754 0.0799 1.0000 Uiso R . . . . .
H451 H 1.0104 0.1416 0.4907 0.0577 1.0000 Uiso R . . . . .
H452 H 0.8812 0.0598 0.4929 0.0577 1.0000 Uiso R . . . . .
H453 H 0.9343 0.1108 0.4247 0.0577 1.0000 Uiso R . . . . .
H491 H 0.0788 -0.0847 0.1167 0.0899 1.0000 Uiso R . . . . .
H492 H 0.1601 0.0143 0.1643 0.0899 1.0000 Uiso R . . . . .
H493 H 0.2056 -0.0163 0.0959 0.0899 1.0000 Uiso R . . . . .
H501 H 0.1146 -0.2645 0.1012 0.0815 1.0000 Uiso R . . . . .
H502 H 0.2173 -0.2768 0.1397 0.0815 1.0000 Uiso R . . . . .
H503 H 0.2411 -0.1925 0.0817 0.0815 1.0000 Uiso R . . . . .
H511 H 0.0369 -0.2179 0.2093 0.1108 1.0000 Uiso R . . . . .
H512 H 0.1377 -0.2329 0.2484 0.1108 1.0000 Uiso R . . . . .
H513 H 0.1162 -0.1215 0.2591 0.1108 1.0000 Uiso R . . . . .
H531 H 0.7245 -0.0343 0.2535 0.0408 1.0000 Uiso R . . . . .
H532 H 0.7382 0.0282 0.1861 0.0408 1.0000 Uiso R . . . . .
H541 H 0.8727 0.1244 0.3028 0.0582 1.0000 Uiso R . . . . .
H542 H 0.8891 0.1813 0.2333 0.0582 1.0000 Uiso R . . . . .
H551 H 1.0265 0.0998 0.2454 0.0726 1.0000 Uiso R . . . . .
H552 H 0.9266 -0.0173 0.2540 0.0726 1.0000 Uiso R . . . . .
H553 H 0.9430 0.0397 0.1845 0.0726 1.0000 Uiso R . . . . .
H571 H 0.3840 0.1524 0.4902 0.0423 1.0000 Uiso R . . . . .
H572 H 0.3211 0.0379 0.4495 0.0423 1.0000 Uiso R . . . . .
H581 H 0.1978 0.1331 0.4598 0.0589 1.0000 Uiso R . . . . .
H582 H 0.2883 0.2373 0.4261 0.0589 1.0000 Uiso R . . . . .
H591 H 0.1420 0.1348 0.3493 0.0920 1.0000 Uiso R . . . . .
H592 H 0.1687 0.0274 0.3596 0.0920 1.0000 Uiso R . . . . .
H593 H 0.2593 0.1316 0.3259 0.0920 1.0000 Uiso R . . . . .
H611 H 0.7833 0.3309 0.2506 0.0594 0.578(7) Uiso R . P 1 1 .
H612 H 0.7299 0.4176 0.2319 0.0594 0.578(7) Uiso R . P 1 1 .
H621 H 0.8684 0.4354 0.3483 0.0796 0.578(7) Uiso R . P 1 1 .
H622 H 0.8053 0.5169 0.3369 0.0796 0.578(7) Uiso R . P 1 1 .
H631 H 0.9941 0.6042 0.2971 0.1018 0.578(7) Uiso R . P 1 1 .
H632 H 0.9700 0.4988 0.2480 0.1018 0.578(7) Uiso R . P 1 1 .
H633 H 0.9069 0.5803 0.2366 0.1018 0.578(7) Uiso R . P 1 1 .
H1611 H 0.7372 0.4570 0.2558 0.0595 0.422(7) Uiso R . P 1 2 .
H1612 H 0.7318 0.3428 0.2222 0.0595 0.422(7) Uiso R . P 1 2 .
H1621 H 0.8671 0.3521 0.3161 0.0615 0.422(7) Uiso R . P 1 2 .
H1622 H 0.9164 0.4225 0.2528 0.0615 0.422(7) Uiso R . P 1 2 .
H1631 H 0.9841 0.5389 0.3536 0.0861 0.422(7) Uiso R . P 1 2 .
H1632 H 0.8567 0.5116 0.3743 0.0861 0.422(7) Uiso R . P 1 2 .
H1633 H 0.9060 0.5819 0.3109 0.0861 0.422(7) Uiso R . P 1 2 .
H9011 H 0.7053 0.6581 0.3965 0.0584 1.0000 Uiso R . . . . .
H9012 H 0.6404 0.7378 0.3841 0.0584 1.0000 Uiso R . . . . .
H9041 H -0.0574 0.2373 0.1243 0.1379 0.615(8) Uiso R . P 2 1 .
H9042 H 0.0671 0.2403 0.1336 0.1379 0.615(8) Uiso R . P 2 1 .
H9071 H 0.0765 0.4190 -0.0015 0.1377 0.121(6) Uiso R . P 2 2 .
H9072 H 0.1430 0.3927 0.0578 0.1377 0.121(6) Uiso R . P 2 2 .
H9111 H -0.2261 0.3627 0.0477 0.1924 0.573(10) Uiso R . P 3 1 .
H9112 H -0.1172 0.4250 0.0053 0.1924 0.573(10) Uiso R . P 3 1 .
H9121 H -0.0957 0.5020 0.1168 0.1793 0.573(10) Uiso R . P 3 1 .
H9122 H -0.2070 0.5264 0.1068 0.1793 0.573(10) Uiso R . P 3 1 .
H9123 H -0.0980 0.5887 0.0644 0.1793 0.573(10) Uiso R . P 3 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.13712(6)
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 . 1.783(3) yes
C1 . C25 . 1.393(4) yes
C1 . C26 . 1.403(4) yes
S2 . C3 . 1.779(3) yes
S2 . O30 . 1.432(2) yes
S2 . O31 . 1.436(2) yes
C3 . C4 . 1.389(4) yes
C3 . C8 . 1.399(4) yes
C4 . C5 . 1.391(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.391(4) yes
C5 . C32 . 1.540(4) yes
C6 . C7 . 1.392(4) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.379(4) yes
C7 . S29 . 1.775(3) yes
C8 . O9 . 1.361(3) yes
O9 . C10 . 1.379(3) yes
C10 . C11 . 1.391(4) yes
C10 . C28 . 1.404(4) yes
C11 . C12 . 1.422(4) yes
C11 . S29 . 1.791(3) yes
C12 . C13 . 1.388(4) yes
C12 . C36 . 1.547(4) yes
C13 . C14 . 1.390(4) yes
C13 . H131 . 0.950 no
C14 . S15 . 1.783(3) yes
C14 . C28 . 1.379(4) yes
S15 . C16 . 1.774(3) yes
S15 . O40 . 1.441(2) yes
S15 . O41 . 1.437(2) yes
C16 . C17 . 1.386(4) yes
C16 . C27 . 1.395(4) yes
C17 . C18 . 1.402(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.389(4) yes
C18 . C42 . 1.528(4) yes
C19 . C20 . 1.393(4) yes
C19 . H191 . 0.950 no
C20 . S21 . 1.774(3) yes
C20 . C27 . 1.389(4) yes
S21 . C22 . 1.782(3) yes
S21 . O46 . 1.434(2) yes
S21 . O47 . 1.438(2) yes
C22 . C23 . 1.389(4) yes
C22 . C26 . 1.399(4) yes
C23 . C24 . 1.387(4) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.393(4) yes
C24 . C48 . 1.535(4) yes
C25 . H251 . 0.950 no
C26 . O52 . 1.357(3) yes
C27 . O56 . 1.363(3) yes
C28 . O60 . 1.351(3) yes
S29 . O64 . 1.492(3) yes
C32 . C33 . 1.542(5) yes
C32 . C34 . 1.524(5) yes
C32 . C35 . 1.510(5) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . C37 . 1.534(4) yes
C36 . C38 . 1.531(5) yes
C36 . C39 . 1.535(5) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C42 . C43 . 1.527(5) yes
C42 . C44 . 1.530(5) yes
C42 . C45 . 1.531(4) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C48 . C49 . 1.531(5) yes
C48 . C50 . 1.528(5) yes
C48 . C51 . 1.519(6) yes
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
O52 . C53 . 1.456(3) yes
C53 . C54 . 1.491(4) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C55 . 1.525(5) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
O56 . C57 . 1.464(3) yes
C57 . C58 . 1.506(4) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C58 . C59 . 1.488(6) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
O60 . C61 . 1.442(4) yes
O60 . C161 . 1.453(5) yes
C61 . C62 . 1.504(5) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C62 . C63 . 1.536(5) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . H633 . 0.950 no
C161 . C162 . 1.516(5) yes
C161 . H1611 . 0.950 no
C161 . H1612 . 0.950 no
C162 . C163 . 1.538(5) yes
C162 . H1621 . 0.950 no
C162 . H1622 . 0.950 no
C163 . H1631 . 0.950 no
C163 . H1632 . 0.950 no
C163 . H1633 . 0.950 no
C901 . Cl902 . 1.751(4) yes
C901 . Cl903 . 1.755(4) yes
C901 . H9011 . 0.950 no
C901 . H9012 . 0.950 no
C904 . Cl905 . 1.708(17) yes
C904 . Cl906 . 1.700(17) yes
C904 . H9041 . 0.950 no
C904 . H9042 . 0.950 no
C907 . Cl908 . 1.743(5) yes
C907 . Cl909 . 1.745(5) yes
C907 . H9071 . 0.950 no
C907 . H9072 . 0.950 no
O910 . C911 . 1.437(5) yes
C911 . C912 . 1.514(5) yes
C911 . H9111 . 0.950 no
C911 . H9112 . 0.950 no
C912 . H9121 . 0.950 no
C912 . H9122 . 0.950 no
C912 . H9123 . 0.950 no
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 . 114.1(2) yes
S2 . C1 . C26 . 125.1(2) yes
C25 . C1 . C26 . 120.7(3) yes
C1 . S2 . C3 . 100.82(13) yes
C1 . S2 . O30 . 111.18(13) yes
C3 . S2 . O30 . 109.92(13) yes
C1 . S2 . O31 . 108.28(13) yes
C3 . S2 . O31 . 107.04(13) yes
O30 . S2 . O31 . 118.13(14) yes
S2 . C3 . C4 . 118.6(2) yes
S2 . C3 . C8 . 121.5(2) yes
C4 . C3 . C8 . 119.8(3) yes
C3 . C4 . C5 . 121.5(3) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 117.6(3) yes
C4 . C5 . C32 . 122.8(3) yes
C6 . C5 . C32 . 119.6(3) yes
C5 . C6 . C7 . 121.3(3) yes
C5 . C6 . H61 . 119.1 no
C7 . C6 . H61 . 119.6 no
C6 . C7 . C8 . 120.3(3) yes
C6 . C7 . S29 . 116.2(2) yes
C8 . C7 . S29 . 122.0(2) yes
C3 . C8 . C7 . 118.9(2) yes
C3 . C8 . O9 . 117.2(2) yes
C7 . C8 . O9 . 123.8(2) yes
C8 . O9 . C10 . 121.7(2) yes
O9 . C10 . C11 . 126.2(2) yes
O9 . C10 . C28 . 112.1(2) yes
C11 . C10 . C28 . 121.6(2) yes
C10 . C11 . C12 . 120.5(2) yes
C10 . C11 . S29 . 119.7(2) yes
C12 . C11 . S29 . 119.3(2) yes
C11 . C12 . C13 . 116.1(2) yes
C11 . C12 . C36 . 124.1(2) yes
C13 . C12 . C36 . 119.8(2) yes
C12 . C13 . C14 . 122.2(2) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 118.9 no
C13 . C14 . S15 . 117.1(2) yes
C13 . C14 . C28 . 121.3(2) yes
S15 . C14 . C28 . 121.5(2) yes
C14 . S15 . C16 . 106.01(12) yes
C14 . S15 . O40 . 108.92(12) yes
C16 . S15 . O40 . 107.26(12) yes
C14 . S15 . O41 . 106.57(12) yes
C16 . S15 . O41 . 109.22(12) yes
O40 . S15 . O41 . 118.24(13) yes
S15 . C16 . C17 . 117.5(2) yes
S15 . C16 . C27 . 121.09(19) yes
C17 . C16 . C27 . 121.2(2) yes
C16 . C17 . C18 . 121.4(3) yes
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 119.3 no
C17 . C18 . C19 . 116.9(2) yes
C17 . C18 . C42 . 119.5(3) yes
C19 . C18 . C42 . 123.6(2) yes
C18 . C19 . C20 . 121.5(2) yes
C18 . C19 . H191 . 119.3 no
C20 . C19 . H191 . 119.3 no
C19 . C20 . S21 . 117.8(2) yes
C19 . C20 . C27 . 121.3(2) yes
S21 . C20 . C27 . 120.8(2) yes
C20 . S21 . C22 . 107.69(12) yes
C20 . S21 . O46 . 109.08(13) yes
C22 . S21 . O46 . 107.17(13) yes
C20 . S21 . O47 . 107.02(13) yes
C22 . S21 . O47 . 107.24(13) yes
O46 . S21 . O47 . 118.22(13) yes
S21 . C22 . C23 . 117.3(2) yes
S21 . C22 . C26 . 120.6(2) yes
C23 . C22 . C26 . 121.8(3) yes
C22 . C23 . C24 . 121.3(3) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 119.4 no
C23 . C24 . C25 . 117.2(3) yes
C23 . C24 . C48 . 123.4(3) yes
C25 . C24 . C48 . 119.4(3) yes
C24 . C25 . C1 . 122.0(3) yes
C24 . C25 . H251 . 119.0 no
C1 . C25 . H251 . 119.0 no
C1 . C26 . C22 . 116.8(2) yes
C1 . C26 . O52 . 123.7(2) yes
C22 . C26 . O52 . 119.5(2) yes
C16 . C27 . C20 . 117.2(2) yes
C16 . C27 . O56 . 121.1(2) yes
C20 . C27 . O56 . 121.3(2) yes
C10 . C28 . C14 . 116.7(2) yes
C10 . C28 . O60 . 121.3(2) yes
C14 . C28 . O60 . 121.8(2) yes
C11 . S29 . C7 . 98.64(13) yes
C11 . S29 . O64 . 106.17(14) yes
C7 . S29 . O64 . 104.64(14) yes
C5 . C32 . C33 . 107.8(3) yes
C5 . C32 . C34 . 111.5(3) yes
C33 . C32 . C34 . 107.5(3) yes
C5 . C32 . C35 . 109.4(3) yes
C33 . C32 . C35 . 111.7(3) yes
C34 . C32 . C35 . 108.9(3) yes
C32 . C33 . H331 . 110.1 no
C32 . C33 . H332 . 108.4 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 109.9 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 109.4 no
C32 . C34 . H342 . 109.4 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 109.6 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 109.5 no
C32 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 109.9 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C12 . C36 . C37 . 110.9(2) yes
C12 . C36 . C38 . 109.3(3) yes
C37 . C36 . C38 . 106.5(3) yes
C12 . C36 . C39 . 111.9(3) yes
C37 . C36 . C39 . 107.0(3) yes
C38 . C36 . C39 . 111.2(3) yes
C36 . C37 . H371 . 109.8 no
C36 . C37 . H372 . 110.4 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 108.1 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C36 . C38 . H381 . 109.9 no
C36 . C38 . H382 . 108.7 no
H381 . C38 . H382 . 109.5 no
C36 . C38 . H383 . 109.8 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C36 . C39 . H391 . 109.9 no
C36 . C39 . H392 . 109.2 no
H391 . C39 . H392 . 109.5 no
C36 . C39 . H393 . 109.3 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C18 . C42 . C43 . 110.3(3) yes
C18 . C42 . C44 . 107.9(2) yes
C43 . C42 . C44 . 110.1(3) yes
C18 . C42 . C45 . 112.1(3) yes
C43 . C42 . C45 . 108.3(3) yes
C44 . C42 . C45 . 108.1(3) yes
C42 . C43 . H431 . 109.3 no
C42 . C43 . H432 . 110.0 no
H431 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 109.1 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C42 . C44 . H441 . 109.1 no
C42 . C44 . H442 . 110.7 no
H441 . C44 . H442 . 109.5 no
C42 . C44 . H443 . 108.6 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C42 . C45 . H451 . 109.4 no
C42 . C45 . H452 . 109.4 no
H451 . C45 . H452 . 109.5 no
C42 . C45 . H453 . 109.6 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C24 . C48 . C49 . 109.6(3) yes
C24 . C48 . C50 . 108.3(3) yes
C49 . C48 . C50 . 109.3(4) yes
C24 . C48 . C51 . 111.5(3) yes
C49 . C48 . C51 . 109.1(4) yes
C50 . C48 . C51 . 109.0(4) yes
C48 . C49 . H491 . 109.3 no
C48 . C49 . H492 . 109.6 no
H491 . C49 . H492 . 109.5 no
C48 . C49 . H493 . 109.5 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C48 . C50 . H501 . 109.9 no
C48 . C50 . H502 . 110.2 no
H501 . C50 . H502 . 109.5 no
C48 . C50 . H503 . 108.4 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C48 . C51 . H511 . 109.8 no
C48 . C51 . H512 . 108.7 no
H511 . C51 . H512 . 109.5 no
C48 . C51 . H513 . 109.8 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C26 . O52 . C53 . 114.5(2) yes
O52 . C53 . C54 . 108.4(2) yes
O52 . C53 . H531 . 109.6 no
C54 . C53 . H531 . 109.4 no
O52 . C53 . H532 . 110.0 no
C54 . C53 . H532 . 109.9 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C55 . 110.2(3) yes
C53 . C54 . H541 . 109.6 no
C55 . C54 . H541 . 109.4 no
C53 . C54 . H542 . 109.1 no
C55 . C54 . H542 . 109.0 no
H541 . C54 . H542 . 109.5 no
C54 . C55 . H551 . 110.3 no
C54 . C55 . H552 . 108.9 no
H551 . C55 . H552 . 109.5 no
C54 . C55 . H553 . 109.3 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C27 . O56 . C57 . 115.0(2) yes
O56 . C57 . C58 . 108.0(2) yes
O56 . C57 . H571 . 110.1 no
C58 . C57 . H571 . 110.0 no
O56 . C57 . H572 . 109.4 no
C58 . C57 . H572 . 109.8 no
H571 . C57 . H572 . 109.5 no
C57 . C58 . C59 . 114.0(3) yes
C57 . C58 . H581 . 108.4 no
C59 . C58 . H581 . 107.1 no
C57 . C58 . H582 . 108.6 no
C59 . C58 . H582 . 109.2 no
H581 . C58 . H582 . 109.5 no
C58 . C59 . H591 . 110.4 no
C58 . C59 . H592 . 110.1 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 107.9 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C28 . O60 . C61 . 118.5(6) yes
C28 . O60 . C161 . 112.8(6) yes
O60 . C61 . C62 . 105.9(4) yes
O60 . C61 . H611 . 110.4 no
C62 . C61 . H611 . 109.0 no
O60 . C61 . H612 . 111.0 no
C62 . C61 . H612 . 111.0 no
H611 . C61 . H612 . 109.5 no
C61 . C62 . C63 . 107.2(5) yes
C61 . C62 . H621 . 111.2 no
C63 . C62 . H621 . 112.3 no
C61 . C62 . H622 . 109.2 no
C63 . C62 . H622 . 107.4 no
H621 . C62 . H622 . 109.5 no
C62 . C63 . H631 . 110.4 no
C62 . C63 . H632 . 106.6 no
H631 . C63 . H632 . 109.5 no
C62 . C63 . H633 . 111.5 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
O60 . C161 . C162 . 114.2(6) yes
O60 . C161 . H1611 . 108.1 no
C162 . C161 . H1611 . 108.1 no
O60 . C161 . H1612 . 107.9 no
C162 . C161 . H1612 . 108.9 no
H1611 . C161 . H1612 . 109.5 no
C161 . C162 . C163 . 110.0(7) yes
C161 . C162 . H1621 . 109.9 no
C163 . C162 . H1621 . 108.2 no
C161 . C162 . H1622 . 109.2 no
C163 . C162 . H1622 . 110.1 no
H1621 . C162 . H1622 . 109.5 no
C162 . C163 . H1631 . 110.8 no
C162 . C163 . H1632 . 109.7 no
H1631 . C163 . H1632 . 109.5 no
C162 . C163 . H1633 . 107.8 no
H1631 . C163 . H1633 . 109.5 no
H1632 . C163 . H1633 . 109.5 no
Cl902 . C901 . Cl903 . 111.3(2) yes
Cl902 . C901 . H9011 . 109.0 no
Cl903 . C901 . H9011 . 109.2 no
Cl902 . C901 . H9012 . 108.9 no
Cl903 . C901 . H9012 . 109.0 no
H9011 . C901 . H9012 . 109.5 no
Cl905 . C904 . Cl906 . 118.2(8) yes
Cl905 . C904 . H9041 . 107.2 no
Cl906 . C904 . H9041 . 108.2 no
Cl905 . C904 . H9042 . 106.8 no
Cl906 . C904 . H9042 . 106.7 no
H9041 . C904 . H9042 . 109.5 no
Cl908 . C907 . Cl909 . 113.3(9) yes
Cl908 . C907 . H9071 . 115.2 no
Cl909 . C907 . H9071 . 115.1 no
Cl908 . C907 . H9072 . 101.7 no
Cl909 . C907 . H9072 . 99.9 no
H9071 . C907 . H9072 . 109.5 no
O910 . C911 . C912 . 114.3(8) yes
O910 . C911 . H9111 . 106.7 no
C912 . C911 . H9111 . 103.6 no
O910 . C911 . H9112 . 113.8 no
C912 . C911 . H9112 . 108.4 no
H9111 . C911 . H9112 . 109.5 no
C911 . C912 . H9121 . 112.4 no
C911 . C912 . H9122 . 110.4 no
H9121 . C912 . H9122 . 109.5 no
C911 . C912 . H9123 . 105.6 no
H9121 . C912 . H9123 . 109.5 no
H9122 . C912 . H9123 . 109.5 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
C6 . H61 . O914 2_565 167 0.95 2.39 3.319(8) yes
C39 . H393 . O64 . 143 0.95 2.42 3.233(8) yes
C57 . H572 . O46 . 128 0.95 2.51 3.181(8) yes
C61 . H611 . O30 . 124 0.95 2.56 3.190(8) yes
C63 . H633 . O913 1_655 140 0.95 2.42 3.201(8) yes
C61 . H1612 . O30 . 159 1.00 2.23 3.190(8) yes
C161 . H1612 . O30 . 167 0.95 2.23 3.168(8) yes
C901 . H9011 . O40 . 174 0.95 2.44 3.386(8) yes
C901 . H9012 . O47 1_565 132 0.95 2.40 3.116(8) yes
C904 . H9042 . O64 . 165 0.95 2.14 3.067(8) yes
C907 . H9071 . O913 2_565 145 0.95 2.38 3.205(8) yes
C911 . H9111 . O30 1_455 159 0.95 2.53 3.437(8) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 0 0 x .
-1 -1 1 x .
0 -1 1 x .
-1 2 0 x .
-1 0 2 x .
0 1 1 x .
0 1 0 x .
1 0 1 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10b
_database_code_depnum_ccdc_archive 'CCDC 2227441'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

_cell_length_a                   13.7722(5)
_cell_length_b                   14.5337(5)
_cell_length_c                   25.6391(9)
_cell_angle_alpha                79.646(2)
_cell_angle_beta                 88.001(2)
_cell_angle_gamma                78.359(2)
_cell_volume                     4944.5(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'


_cell_formula_units_Z            4

_chemical_formula_sum            'C47.18 H62.72 O12.18 S4.00'
_chemical_formula_moiety         'C46 H58 O11 S4, 1.181(C H4 O)'
_chemical_compound_source        .
_chemical_formula_weight         953.05


_cell_measurement_reflns_used    9160
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      70.20
_cell_measurement_temperature    180

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_max          0.418

_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2029.004
_exptl_absorpt_coefficient_mu    2.254

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.85
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex4 (Bruker AXS, 2021)'
_computing_cell_refinement       'Apex4 (Bruker AXS, 2021)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            102587
_diffrn_reflns_av_unetI/netI     0.092
_reflns_number_total             18740
_diffrn_reflns_av_R_equivalents  0.063


_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_max         70.356
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        68.948
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   2.60
_oxford_diffrn_Wilson_scale      171.53

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.59
_refine_diff_density_max         0.84


_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     66
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         18737
_oxford_refine_ls_R_factor_ref   0.0841
_refine_ls_R_factor_all          0.0841
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_all         0.1911
_refine_ls_goodness_of_fit_ref   0.9947
_refine_ls_shift/su_max          0.0013882
_refine_ls_shift/su_mean         0.0000331

_oxford_reflns_number_all        18740
_oxford_refine_ls_R_factor_all   0.0841
_oxford_refine_ls_wR_factor_all  0.1912

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15914
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_gt          0.1832


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +19.24P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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 0.2524(3) -0.0274(3) 0.67213(15) 0.0306 1.0000 Uani . . . . . .
S2 S 0.24284(7) 0.05781(7) 0.71531(4) 0.0322 1.0000 Uani . . . . . .
C3 C 0.1468(3) 0.0361(3) 0.76091(15) 0.0321 1.0000 Uani . . . . . .
C4 C 0.1564(3) 0.0511(3) 0.81241(17) 0.0395 1.0000 Uani . . . . . .
C5 C 0.0886(3) 0.0300(3) 0.85173(17) 0.0407 1.0000 Uani . . . . . .
C6 C 0.0149(3) -0.0180(3) 0.83844(16) 0.0371 1.0000 Uani . . . . . .
C7 C 0.0064(3) -0.0313(3) 0.78669(16) 0.0342 1.0000 Uani . . . . . .
O8 O -0.0580(2) -0.0791(2) 0.76887(11) 0.0394 1.0000 Uani . . . . . .
C9 C -0.1378(3) -0.1008(3) 0.79775(17) 0.0356 1.0000 Uani . . . . . .
C10 C -0.1530(3) -0.0892(3) 0.84938(18) 0.0393 1.0000 Uani . . . . . .
C11 C -0.2420(3) -0.1041(3) 0.87488(19) 0.0446 1.0000 Uani . . . . . .
C12 C -0.3137(3) -0.1328(3) 0.84883(19) 0.0460 1.0000 Uani . . . . . .
C13 C -0.2911(3) -0.1545(3) 0.79841(19) 0.0434 1.0000 Uani . . . . . .
C14 C -0.2051(3) -0.1381(3) 0.77274(18) 0.0398 1.0000 Uani . . . . . .
S15 S -0.17608(7) -0.16995(7) 0.70900(4) 0.0376 1.0000 Uani . . . . . .
C16 C -0.0573(3) -0.2467(3) 0.72104(16) 0.0340 1.0000 Uani . . . . . .
C17 C -0.0481(3) -0.3103(3) 0.76945(16) 0.0354 1.0000 Uani . . . . . .
C18 C 0.0418(3) -0.3672(3) 0.78753(16) 0.0341 1.0000 Uani . . . . . .
C19 C 0.1246(3) -0.3573(3) 0.75545(16) 0.0346 1.0000 Uani . . . . . .
C20 C 0.1152(3) -0.2967(3) 0.70641(16) 0.0319 1.0000 Uani . . . . . .
S21 S 0.22349(7) -0.29664(6) 0.66667(4) 0.0340 1.0000 Uani . . . . . .
C22 C 0.2413(3) -0.1767(3) 0.65006(15) 0.0320 1.0000 Uani . . . . . .
C23 C 0.2542(3) -0.1411(3) 0.59677(15) 0.0345 1.0000 Uani . . . . . .
C24 C 0.2682(3) -0.0482(3) 0.58043(15) 0.0339 1.0000 Uani . . . . . .
C25 C 0.2646(3) 0.0085(3) 0.61903(15) 0.0330 1.0000 Uani . . . . . .
C26 C 0.2432(3) -0.1221(3) 0.68938(14) 0.0298 1.0000 Uani . . . . . .
C27 C 0.0231(3) -0.2409(3) 0.68749(16) 0.0337 1.0000 Uani . . . . . .
C28 C 0.0673(3) 0.0027(3) 0.74589(16) 0.0326 1.0000 Uani . . . . . .
S29 S -0.05744(8) -0.07411(8) 0.88945(4) 0.0444 1.0000 Uani . . . . . .
O30 O 0.2269(2) -0.15828(19) 0.74074(10) 0.0357 1.0000 Uani . . . . . .
C31 C 0.3139(4) -0.1904(4) 0.77478(18) 0.0527 1.0000 Uani . . . . . .
C32 C 0.2757(5) -0.2168(5) 0.8302(2) 0.0740 1.0000 Uani . . . . . .
O33 O 0.0207(2) -0.1870(2) 0.63841(11) 0.0386 1.0000 Uani . . . . . .
C34 C -0.0361(4) -0.2145(4) 0.59918(19) 0.0545 1.0000 Uani . . . . . .
C35 C 0.0071(4) -0.1886(5) 0.5461(2) 0.0707 1.0000 Uani . . . . . .
O36 O 0.05241(19) -0.00481(19) 0.69508(10) 0.0354 1.0000 Uani . . . . . .
C37 C -0.0232(4) 0.0715(3) 0.6684(2) 0.0512 1.0000 Uani . . . . . .
C38 C -0.0216(4) 0.0658(4) 0.6109(2) 0.0639 1.0000 Uani . . . . . .
O39 O 0.2136(2) 0.1505(2) 0.68261(12) 0.0447 1.0000 Uani . . . . . .
O40 O 0.3324(2) 0.0391(2) 0.74555(12) 0.0444 1.0000 Uani . . . . . .
O41 O -0.2457(2) -0.2251(2) 0.69830(13) 0.0472 1.0000 Uani . . . . . .
O42 O -0.1671(2) -0.0856(2) 0.67166(12) 0.0446 1.0000 Uani . . . . . .
O43 O 0.2058(2) -0.3256(2) 0.61774(12) 0.0447 1.0000 Uani . . . . . .
O44 O 0.3053(2) -0.35102(19) 0.69905(12) 0.0398 1.0000 Uani . . . . . .
O45 O 0.0009(3) -0.1727(3) 0.90672(15) 0.0643 1.0000 Uani . . . . . .
C46 C 0.0950(4) 0.0622(4) 0.90585(18) 0.0537 1.0000 Uani . . . . . .
C47 C 0.1791(5) 0.1172(5) 0.9057(2) 0.0766 1.0000 Uani . . . . . .
C48 C 0.1174(5) -0.0227(5) 0.9512(2) 0.0700 1.0000 Uani . . . . . .
C49 C -0.0025(5) 0.1296(4) 0.9155(2) 0.0713 1.0000 Uani . . . . . .
C50 C -0.4152(4) -0.1414(4) 0.8745(2) 0.0609 1.0000 Uani . . . . . .
C51 C -0.4209(7) -0.2443(5) 0.8876(4) 0.1370 1.0000 Uani . . . . . .
C52 C -0.4282(5) -0.1025(6) 0.9269(3) 0.0841 1.0000 Uani . . . . . .
C53 C -0.4954(4) -0.0779(6) 0.8388(3) 0.0917 1.0000 Uani . . . . . .
C54 C 0.0513(3) -0.4392(3) 0.83967(17) 0.0407 1.0000 Uani . . . . . .
C55 C 0.0537(4) -0.5381(3) 0.8264(2) 0.0523 1.0000 Uani . . . . . .
C56 C -0.0367(4) -0.4145(4) 0.8764(2) 0.0633 1.0000 Uani . . . . . .
C57 C 0.1471(4) -0.4414(4) 0.86841(19) 0.0574 1.0000 Uani . . . . . .
C58 C 0.2859(4) -0.0112(3) 0.52137(17) 0.0449 1.0000 Uani . . . . . .
C59 C 0.3869(4) -0.0657(5) 0.5057(2) 0.0646 1.0000 Uani . . . . . .
C60 C 0.2875(6) 0.0954(4) 0.5107(2) 0.0753 1.0000 Uani . . . . . .
C61 C 0.2050(4) -0.0297(4) 0.48752(18) 0.0555 1.0000 Uani . . . . . .
C101 C 0.7444(3) 0.4333(3) 0.82450(15) 0.0325 1.0000 Uani . . . . . .
S102 S 0.74607(7) 0.53652(7) 0.77528(4) 0.0358 1.0000 Uani . . . . . .
C103 C 0.6569(3) 0.5367(3) 0.72673(16) 0.0357 1.0000 Uani . . . . . .
C104 C 0.6773(3) 0.5711(3) 0.67435(17) 0.0451 1.0000 Uani . . . . . .
C105 C 0.6142(3) 0.5713(3) 0.63337(18) 0.0465 1.0000 Uani . . . . . .
C106 C 0.5337(3) 0.5237(3) 0.64688(16) 0.0360 1.0000 Uani . . . . . .
C107 C 0.5151(3) 0.4890(3) 0.69953(16) 0.0319 1.0000 Uani . . . . . .
O108 O 0.4454(2) 0.4363(2) 0.71817(11) 0.0363 1.0000 Uani . . . . . .
C109 C 0.3691(3) 0.4310(3) 0.68745(16) 0.0322 1.0000 Uani . . . . . .
C110 C 0.3605(3) 0.4677(3) 0.63429(17) 0.0361 1.0000 Uani . . . . . .
C111 C 0.2739(3) 0.4686(3) 0.60715(18) 0.0422 1.0000 Uani . . . . . .
C112 C 0.1972(3) 0.4299(3) 0.63272(19) 0.0454 1.0000 Uani . . . . . .
C113 C 0.2130(3) 0.3823(3) 0.68460(18) 0.0401 1.0000 Uani . . . . . .
C114 C 0.2965(3) 0.3836(3) 0.71245(16) 0.0341 1.0000 Uani . . . . . .
S115 S 0.31552(7) 0.31860(7) 0.77839(4) 0.0341 1.0000 Uani . . . . . .
C116 C 0.4345(3) 0.2455(3) 0.77300(15) 0.0302 1.0000 Uani . . . . . .
C117 C 0.4510(3) 0.2076(3) 0.72659(15) 0.0306 1.0000 Uani . . . . . .
C118 C 0.5431(3) 0.1609(3) 0.71276(15) 0.0321 1.0000 Uani . . . . . .
C119 C 0.6202(3) 0.1516(3) 0.74814(16) 0.0330 1.0000 Uani . . . . . .
C120 C 0.6043(3) 0.1851(3) 0.79549(15) 0.0315 1.0000 Uani . . . . . .
S121 S 0.70688(8) 0.16183(7) 0.83974(4) 0.0368 1.0000 Uani . . . . . .
C122 C 0.7229(3) 0.2740(3) 0.85268(16) 0.0355 1.0000 Uani . . . . . .
C123 C 0.7178(4) 0.2869(3) 0.90478(17) 0.0442 1.0000 Uani . . . . . .
C124 C 0.7292(4) 0.3724(3) 0.91852(17) 0.0464 1.0000 Uani . . . . . .
C125 C 0.7394(3) 0.4465(3) 0.87689(17) 0.0409 1.0000 Uani . . . . . .
C126 C 0.7399(3) 0.3449(3) 0.81153(15) 0.0311 1.0000 Uani . . . . . .
C127 C 0.5110(3) 0.2314(3) 0.80996(15) 0.0315 1.0000 Uani . . . . . .
C128 C 0.5724(3) 0.5019(3) 0.74107(15) 0.0320 1.0000 Uani . . . . . .
S129 S 0.46595(11) 0.49347(13) 0.59623(5) 0.0427 0.913(4) Uani . U P 2 1 .
S329 S 0.4348(12) 0.5435(14) 0.5942(5) 0.0430 0.087(4) Uani D U P 2 2 .
O130 O 0.7410(2) 0.33147(19) 0.76048(10) 0.0354 1.0000 Uani . . . . . .
C131 C 0.8385(4) 0.3086(4) 0.7359(2) 0.0517 1.0000 Uani . . . . . .
C132 C 0.8209(6) 0.3120(5) 0.6790(2) 0.0797 1.0000 Uani . . . . . .
O133 O 0.4994(2) 0.2622(2) 0.85704(11) 0.0401 1.0000 Uani . . . . . .
C134 C 0.4381(4) 0.2121(4) 0.89503(19) 0.0600 1.0000 Uani . . . . . .
C135 C 0.4070(8) 0.2703(7) 0.9372(3) 0.1201 1.0000 Uani . . . . . .
O136 O 0.5483(2) 0.4746(2) 0.79233(11) 0.0361 1.0000 Uani . . . . . .
C137 C 0.4650(3) 0.5394(3) 0.81020(19) 0.0483 1.0000 Uani . . . . . .
C138 C 0.4594(5) 0.5162(5) 0.8683(2) 0.0706 1.0000 Uani . . . . . .
O139 O 0.8403(2) 0.5271(2) 0.74894(12) 0.0461 1.0000 Uani . . . . . .
O140 O 0.7144(2) 0.6171(2) 0.80111(13) 0.0488 1.0000 Uani . . . . . .
O141 O 0.2430(2) 0.2591(2) 0.78781(12) 0.0437 1.0000 Uani . . . . . .
O142 O 0.3198(2) 0.3834(2) 0.81367(12) 0.0434 1.0000 Uani . . . . . .
O143 O 0.6815(2) 0.1080(2) 0.88927(12) 0.0479 1.0000 Uani . . . . . .
O144 O 0.7933(2) 0.1220(2) 0.81189(13) 0.0446 1.0000 Uani . . . . . .
O145 O 0.5224(3) 0.3993(3) 0.58659(15) 0.0548 0.913(4) Uani . U P 2 1 .
O345 O 0.392(3) 0.6484(15) 0.5885(16) 0.0608 0.087(4) Uani D U P 2 2 .
C146 C 0.6315(5) 0.6273(5) 0.5776(2) 0.0711 1.0000 Uani . . . . . .
C147 C 0.7240(5) 0.6696(5) 0.5762(2) 0.0787 1.0000 Uani . . . . . .
C148 C 0.5426(6) 0.7042(6) 0.5610(4) 0.1386 1.0000 Uani . . . . . .
C149 C 0.6493(7) 0.5638(7) 0.5356(3) 0.1194 1.0000 Uani . . . . . .
C150 C 0.0983(4) 0.4371(4) 0.6053(2) 0.0640 1.0000 Uani . . . . . .
C151 C 0.0133(4) 0.4735(7) 0.6443(3) 0.1025 1.0000 Uani . . . . . .
C152 C 0.0917(7) 0.3435(6) 0.5921(4) 0.1339 1.0000 Uani . . . . . .
C153 C 0.0838(5) 0.5168(5) 0.5567(3) 0.0803 1.0000 Uani . . . . . .
C154 C 0.5598(3) 0.1207(3) 0.66114(17) 0.0385 1.0000 Uani . . . . . .
C155 C 0.5650(4) 0.0127(3) 0.6743(2) 0.0554 1.0000 Uani . . . . . .
C156 C 0.4748(4) 0.1651(4) 0.62164(18) 0.0511 1.0000 Uani . . . . . .
C157 C 0.6566(4) 0.1407(4) 0.63552(19) 0.0539 1.0000 Uani . . . . . .
C158 C 0.7221(6) 0.3828(7) 0.9773(4) 0.0595 0.666(9) Uani D U P 1 1 .
C159 C 0.8138(9) 0.3153(9) 1.0047(4) 0.1086 0.666(9) Uani D U P 1 1 .
C160 C 0.7240(10) 0.4853(7) 0.9840(7) 0.0815 0.666(9) Uani D U P 1 1 .
C161 C 0.6286(8) 0.3541(9) 1.0042(4) 0.0994 0.666(9) Uani D U P 1 1 .
C358 C 0.7467(13) 0.3882(14) 0.9755(7) 0.0596 0.334(9) Uani D U P 1 2 .
C359 C 0.8549(13) 0.3939(18) 0.9848(7) 0.1052 0.334(9) Uani D U P 1 2 .
C360 C 0.6776(17) 0.4814(17) 0.9844(15) 0.0904 0.334(9) Uani D U P 1 2 .
C361 C 0.720(2) 0.3048(16) 1.0155(7) 0.1043 0.334(9) Uani D U P 1 2 .
O901 O 0.3437(6) 0.6837(7) 0.4884(3) 0.1287 0.786(10) Uani D U P 3 1 .
C902 C 0.2454(7) 0.6965(8) 0.4690(5) 0.0946 0.786(10) Uani D U P 3 1 .
O911 O 0.309(2) 0.584(3) 0.4654(12) 0.1465 0.214(10) Uani D U P 3 2 .
C912 C 0.275(4) 0.672(3) 0.483(2) 0.0926 0.214(10) Uani D U P 3 2 .
O903 O -0.1272(7) -0.2430(5) 0.9855(3) 0.1628 1.0000 Uani . . . . . .
C904 C -0.1237(8) -0.3265(6) 1.0089(5) 0.1405 1.0000 Uani . . . . . .
O905 O 0.5407(8) 0.7595(8) 0.7397(6) 0.0791 0.361(9) Uani . . P 4 1 .
C906 C 0.5115(10) 0.7814(11) 0.6830(7) 0.0647 0.361(9) Uani . . P 4 1 .
H41 H 0.2110 0.0766 0.8209 0.0463 1.0000 Uiso R . . . . .
H111 H -0.2529 -0.0945 0.9105 0.0536 1.0000 Uiso R . . . . .
H131 H -0.3360 -0.1816 0.7815 0.0508 1.0000 Uiso R . . . . .
H171 H -0.1055 -0.3150 0.7906 0.0426 1.0000 Uiso R . . . . .
H191 H 0.1884 -0.3920 0.7673 0.0422 1.0000 Uiso R . . . . .
H231 H 0.2543 -0.1809 0.5712 0.0410 1.0000 Uiso R . . . . .
H251 H 0.2711 0.0731 0.6088 0.0394 1.0000 Uiso R . . . . .
H311 H 0.3503 -0.1410 0.7732 0.0625 1.0000 Uiso R . . . . .
H312 H 0.3555 -0.2448 0.7645 0.0625 1.0000 Uiso R . . . . .
H321 H 0.3290 -0.2386 0.8548 0.0925 1.0000 Uiso R . . . . .
H322 H 0.2337 -0.1619 0.8396 0.0925 1.0000 Uiso R . . . . .
H323 H 0.2389 -0.2657 0.8309 0.0925 1.0000 Uiso R . . . . .
H341 H -0.0337 -0.2813 0.6068 0.0654 1.0000 Uiso R . . . . .
H342 H -0.1030 -0.1815 0.5996 0.0654 1.0000 Uiso R . . . . .
H351 H -0.0292 -0.2057 0.5197 0.0856 1.0000 Uiso R . . . . .
H352 H 0.0741 -0.2215 0.5460 0.0856 1.0000 Uiso R . . . . .
H353 H 0.0048 -0.1217 0.5388 0.0856 1.0000 Uiso R . . . . .
H371 H -0.0864 0.0652 0.6829 0.0612 1.0000 Uiso R . . . . .
H372 H -0.0100 0.1316 0.6724 0.0612 1.0000 Uiso R . . . . .
H381 H -0.0708 0.1152 0.5925 0.0767 1.0000 Uiso R . . . . .
H382 H -0.0346 0.0056 0.6071 0.0767 1.0000 Uiso R . . . . .
H383 H 0.0418 0.0720 0.5966 0.0767 1.0000 Uiso R . . . . .
H471 H 0.1819 0.1361 0.9392 0.0938 1.0000 Uiso R . . . . .
H472 H 0.2401 0.0770 0.8993 0.0938 1.0000 Uiso R . . . . .
H473 H 0.1676 0.1721 0.8787 0.0938 1.0000 Uiso R . . . . .
H481 H 0.1211 -0.0005 0.9837 0.0832 1.0000 Uiso R . . . . .
H482 H 0.0660 -0.0581 0.9534 0.0832 1.0000 Uiso R . . . . .
H483 H 0.1788 -0.0624 0.9449 0.0832 1.0000 Uiso R . . . . .
H491 H 0.0003 0.1501 0.9485 0.0867 1.0000 Uiso R . . . . .
H492 H -0.0558 0.0969 0.9160 0.0867 1.0000 Uiso R . . . . .
H493 H -0.0127 0.1836 0.8878 0.0867 1.0000 Uiso R . . . . .
H511 H -0.4828 -0.2507 0.9038 0.1407 1.0000 Uiso R . . . . .
H512 H -0.3686 -0.2781 0.9110 0.1407 1.0000 Uiso R . . . . .
H513 H -0.4151 -0.2698 0.8557 0.1407 1.0000 Uiso R . . . . .
H521 H -0.4909 -0.1092 0.9420 0.0968 1.0000 Uiso R . . . . .
H522 H -0.3772 -0.1365 0.9511 0.0968 1.0000 Uiso R . . . . .
H523 H -0.4244 -0.0369 0.9197 0.0968 1.0000 Uiso R . . . . .
H531 H -0.5590 -0.0814 0.8536 0.1063 1.0000 Uiso R . . . . .
H532 H -0.4859 -0.0140 0.8343 0.1063 1.0000 Uiso R . . . . .
H533 H -0.4909 -0.0980 0.8053 0.1063 1.0000 Uiso R . . . . .
H551 H 0.0596 -0.5841 0.8582 0.0650 1.0000 Uiso R . . . . .
H552 H -0.0058 -0.5377 0.8086 0.0650 1.0000 Uiso R . . . . .
H553 H 0.1088 -0.5539 0.8041 0.0650 1.0000 Uiso R . . . . .
H561 H -0.0293 -0.4601 0.9083 0.0771 1.0000 Uiso R . . . . .
H562 H -0.0386 -0.3528 0.8844 0.0771 1.0000 Uiso R . . . . .
H563 H -0.0966 -0.4150 0.8593 0.0771 1.0000 Uiso R . . . . .
H571 H 0.1522 -0.4864 0.9005 0.0698 1.0000 Uiso R . . . . .
H572 H 0.1467 -0.3798 0.8761 0.0698 1.0000 Uiso R . . . . .
H573 H 0.2022 -0.4588 0.8463 0.0698 1.0000 Uiso R . . . . .
H591 H 0.3997 -0.0440 0.4694 0.0793 1.0000 Uiso R . . . . .
H592 H 0.4376 -0.0558 0.5270 0.0793 1.0000 Uiso R . . . . .
H593 H 0.3854 -0.1319 0.5111 0.0793 1.0000 Uiso R . . . . .
H601 H 0.2989 0.1160 0.4741 0.0950 1.0000 Uiso R . . . . .
H602 H 0.3389 0.1065 0.5310 0.0950 1.0000 Uiso R . . . . .
H603 H 0.2256 0.1300 0.5206 0.0950 1.0000 Uiso R . . . . .
H611 H 0.2160 -0.0071 0.4511 0.0691 1.0000 Uiso R . . . . .
H612 H 0.1423 0.0026 0.4979 0.0691 1.0000 Uiso R . . . . .
H613 H 0.2063 -0.0963 0.4928 0.0691 1.0000 Uiso R . . . . .
H1041 H 0.7362 0.5952 0.6662 0.0530 1.0000 Uiso R . . . . .
H1111 H 0.2675 0.4958 0.5706 0.0515 1.0000 Uiso R . . . . .
H1131 H 0.1650 0.3482 0.7013 0.0491 1.0000 Uiso R . . . . .
H1171 H 0.3968 0.2143 0.7034 0.0375 1.0000 Uiso R . . . . .
H1191 H 0.6852 0.1215 0.7397 0.0396 1.0000 Uiso R . . . . .
H1231 H 0.7062 0.2363 0.9318 0.0520 1.0000 Uiso R . . . . .
H1251 H 0.7431 0.5072 0.8846 0.0474 1.0000 Uiso R . . . . .
H1311 H 0.8774 0.3538 0.7400 0.0622 1.0000 Uiso R . . . . .
H1312 H 0.8720 0.2465 0.7515 0.0622 1.0000 Uiso R . . . . .
H1321 H 0.8821 0.2973 0.6611 0.0973 1.0000 Uiso R . . . . .
H1322 H 0.7869 0.3742 0.6640 0.0973 1.0000 Uiso R . . . . .
H1323 H 0.7815 0.2668 0.6755 0.0973 1.0000 Uiso R . . . . .
H1341 H 0.4754 0.1519 0.9111 0.0718 1.0000 Uiso R . . . . .
H1342 H 0.3817 0.2030 0.8778 0.0718 1.0000 Uiso R . . . . .
H1351 H 0.3668 0.2401 0.9629 0.1371 1.0000 Uiso R . . . . .
H1352 H 0.4639 0.2793 0.9541 0.1371 1.0000 Uiso R . . . . .
H1353 H 0.3702 0.3304 0.9208 0.1371 1.0000 Uiso R . . . . .
H1371 H 0.4743 0.6032 0.8003 0.0595 1.0000 Uiso R . . . . .
H1372 H 0.4057 0.5330 0.7946 0.0595 1.0000 Uiso R . . . . .
H1381 H 0.4049 0.5583 0.8805 0.0904 1.0000 Uiso R . . . . .
H1382 H 0.5189 0.5225 0.8837 0.0904 1.0000 Uiso R . . . . .
H1383 H 0.4503 0.4523 0.8781 0.0904 1.0000 Uiso R . . . . .
H1471 H 0.7336 0.7023 0.5414 0.0933 1.0000 Uiso R . . . . .
H1472 H 0.7140 0.7135 0.6001 0.0933 1.0000 Uiso R . . . . .
H1473 H 0.7808 0.6213 0.5867 0.0933 1.0000 Uiso R . . . . .
H1481 H 0.5528 0.7380 0.5266 0.1417 1.0000 Uiso R . . . . .
H1482 H 0.5354 0.7464 0.5858 0.1417 1.0000 Uiso R . . . . .
H1483 H 0.4844 0.6786 0.5610 0.1417 1.0000 Uiso R . . . . .
H1491 H 0.6599 0.6009 0.5022 0.1298 1.0000 Uiso R . . . . .
H1492 H 0.7061 0.5149 0.5450 0.1298 1.0000 Uiso R . . . . .
H1493 H 0.5932 0.5359 0.5335 0.1298 1.0000 Uiso R . . . . .
H1511 H -0.0497 0.4788 0.6288 0.1122 1.0000 Uiso R . . . . .
H1512 H 0.0201 0.5342 0.6509 0.1122 1.0000 Uiso R . . . . .
H1513 H 0.0189 0.4293 0.6767 0.1122 1.0000 Uiso R . . . . .
H1521 H 0.0304 0.3482 0.5750 0.1475 1.0000 Uiso R . . . . .
H1522 H 0.0960 0.2977 0.6239 0.1475 1.0000 Uiso R . . . . .
H1523 H 0.1448 0.3244 0.5693 0.1475 1.0000 Uiso R . . . . .
H1531 H 0.0225 0.5201 0.5399 0.0973 1.0000 Uiso R . . . . .
H1532 H 0.0840 0.5757 0.5678 0.0973 1.0000 Uiso R . . . . .
H1533 H 0.1366 0.5044 0.5325 0.0973 1.0000 Uiso R . . . . .
H1551 H 0.5752 -0.0138 0.6428 0.0676 1.0000 Uiso R . . . . .
H1552 H 0.6184 -0.0156 0.6981 0.0676 1.0000 Uiso R . . . . .
H1553 H 0.5046 0.0008 0.6905 0.0676 1.0000 Uiso R . . . . .
H1561 H 0.4872 0.1389 0.5901 0.0621 1.0000 Uiso R . . . . .
H1562 H 0.4702 0.2322 0.6135 0.0621 1.0000 Uiso R . . . . .
H1563 H 0.4143 0.1516 0.6369 0.0621 1.0000 Uiso R . . . . .
H1571 H 0.6662 0.1158 0.6035 0.0665 1.0000 Uiso R . . . . .
H1572 H 0.7099 0.1108 0.6591 0.0665 1.0000 Uiso R . . . . .
H1573 H 0.6540 0.2076 0.6281 0.0665 1.0000 Uiso R . . . . .
H1591 H 0.8131 0.3193 1.0413 0.1369 0.666(9) Uiso R . P 1 1 .
H1592 H 0.8724 0.3326 0.9889 0.1369 0.666(9) Uiso R . P 1 1 .
H1593 H 0.8122 0.2518 1.0009 0.1369 0.666(9) Uiso R . P 1 1 .
H1601 H 0.7189 0.4893 1.0206 0.1027 0.666(9) Uiso R . P 1 1 .
H1602 H 0.7848 0.5012 0.9705 0.1027 0.666(9) Uiso R . P 1 1 .
H1603 H 0.6702 0.5286 0.9653 0.1027 0.666(9) Uiso R . P 1 1 .
H1611 H 0.6261 0.3622 1.0403 0.1341 0.666(9) Uiso R . P 1 1 .
H1612 H 0.6295 0.2892 1.0026 0.1341 0.666(9) Uiso R . P 1 1 .
H1613 H 0.5719 0.3933 0.9860 0.1341 0.666(9) Uiso R . P 1 1 .
H3591 H 0.8626 0.4024 1.0202 0.1355 0.334(9) Uiso R . P 1 2 .
H3592 H 0.8744 0.4449 0.9609 0.1355 0.334(9) Uiso R . P 1 2 .
H3593 H 0.8953 0.3351 0.9795 0.1355 0.334(9) Uiso R . P 1 2 .
H3601 H 0.6873 0.4938 1.0187 0.1068 0.334(9) Uiso R . P 1 2 .
H3602 H 0.6956 0.5304 0.9584 0.1068 0.334(9) Uiso R . P 1 2 .
H3603 H 0.6099 0.4796 0.9799 0.1068 0.334(9) Uiso R . P 1 2 .
H3611 H 0.7324 0.3129 1.0504 0.1408 0.334(9) Uiso R . P 1 2 .
H3612 H 0.7557 0.2446 1.0096 0.1408 0.334(9) Uiso R . P 1 2 .
H3613 H 0.6508 0.3076 1.0115 0.1408 0.334(9) Uiso R . P 1 2 .
H9031 H -0.0878 -0.2310 0.9612 0.2440 1.0000 Uiso R . . . . .
H9051 H 0.5938 0.7269 0.7515 0.1080 0.361(9) Uiso R . P 4 1 .
H9041 H -0.1769 -0.3291 1.0333 0.1586 1.0000 Uiso R . . . . .
H9042 H -0.0625 -0.3479 1.0275 0.1586 1.0000 Uiso R . . . . .
H9043 H -0.1276 -0.3663 0.9838 0.1586 1.0000 Uiso R . . . . .
H9061 H 0.4537 0.8304 0.6781 0.0770 0.361(9) Uiso R . P 4 1 .
H9062 H 0.5638 0.8021 0.6618 0.0770 0.361(9) Uiso R . P 4 1 .
H9063 H 0.4981 0.7256 0.6727 0.0770 0.361(9) Uiso R . P 4 1 .
H9111 H 0.3602 0.5879 0.4488 0.1601 0.214(10) Uiso R . P 3 2 .
H9011 H 0.3821 0.6599 0.4671 0.1470 0.786(10) Uiso R . P 3 1 .
H9021 H 0.1995 0.7240 0.4932 0.1138 0.786(10) Uiso R . P 3 1 .
H9022 H 0.2387 0.7372 0.4354 0.1138 0.786(10) Uiso R . P 3 1 .
H9023 H 0.2325 0.6361 0.4656 0.1138 0.786(10) Uiso R . P 3 1 .
H9121 H 0.2146 0.6750 0.5026 0.1029 0.214(10) Uiso R . P 3 2 .
H9122 H 0.3230 0.6897 0.5032 0.1029 0.214(10) Uiso R . P 3 2 .
H9123 H 0.2638 0.7148 0.4504 0.1029 0.214(10) Uiso R . P 3 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.073364(15)
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 . 1.787(4) yes
C1 . C25 . 1.385(5) yes
C1 . C26 . 1.398(5) yes
S2 . C3 . 1.773(4) yes
S2 . O39 . 1.442(3) yes
S2 . O40 . 1.433(3) yes
C3 . C4 . 1.392(6) yes
C3 . C28 . 1.376(5) yes
C4 . C5 . 1.386(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.425(6) yes
C5 . C46 . 1.552(6) yes
C6 . C7 . 1.387(6) yes
C6 . S29 . 1.795(4) yes
C7 . O8 . 1.366(5) yes
C7 . C28 . 1.401(5) yes
O8 . C9 . 1.362(5) yes
C9 . C10 . 1.368(6) yes
C9 . C14 . 1.391(6) yes
C10 . C11 . 1.405(6) yes
C10 . S29 . 1.769(4) yes
C11 . C12 . 1.381(7) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.396(7) yes
C12 . C50 . 1.543(6) yes
C13 . C14 . 1.377(6) yes
C13 . H131 . 0.950 no
C14 . S15 . 1.788(5) yes
S15 . C16 . 1.786(4) yes
S15 . O41 . 1.430(3) yes
S15 . O42 . 1.438(3) yes
C16 . C17 . 1.401(6) yes
C16 . C27 . 1.386(6) yes
C17 . C18 . 1.386(6) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.399(6) yes
C18 . C54 . 1.534(6) yes
C19 . C20 . 1.393(6) yes
C19 . H191 . 0.950 no
C20 . S21 . 1.777(4) yes
C20 . C27 . 1.409(5) yes
S21 . C22 . 1.783(4) yes
S21 . O43 . 1.436(3) yes
S21 . O44 . 1.433(3) yes
C22 . C23 . 1.390(5) yes
C22 . C26 . 1.394(5) yes
C23 . C24 . 1.389(6) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.391(5) yes
C24 . C58 . 1.542(6) yes
C25 . H251 . 0.950 no
C26 . O30 . 1.356(5) yes
C27 . O33 . 1.355(5) yes
C28 . O36 . 1.353(5) yes
S29 . O45 . 1.493(4) yes
O30 . C31 . 1.455(5) yes
C31 . C32 . 1.509(7) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
O33 . C34 . 1.452(5) yes
C34 . C35 . 1.483(8) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
O36 . C37 . 1.447(5) yes
C37 . C38 . 1.490(7) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C46 . C47 . 1.534(7) yes
C46 . C48 . 1.525(8) yes
C46 . C49 . 1.536(8) yes
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . C51 . 1.490(8) yes
C50 . C52 . 1.541(9) yes
C50 . C53 . 1.505(9) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . C55 . 1.530(6) yes
C54 . C56 . 1.533(7) yes
C54 . C57 . 1.527(6) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
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 . C59 . 1.534(7) yes
C58 . C60 . 1.529(7) yes
C58 . C61 . 1.529(6) yes
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
C60 . H601 . 0.950 no
C60 . H602 . 0.950 no
C60 . H603 . 0.950 no
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C61 . H613 . 0.950 no
C101 . S102 . 1.782(4) yes
C101 . C125 . 1.388(6) yes
C101 . C126 . 1.397(5) yes
S102 . C103 . 1.778(4) yes
S102 . O139 . 1.436(3) yes
S102 . O140 . 1.433(3) yes
C103 . C104 . 1.386(6) yes
C103 . C128 . 1.374(5) yes
C104 . C105 . 1.386(6) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.423(6) yes
C105 . C146 . 1.549(6) yes
C106 . C107 . 1.388(6) yes
C106 . S129 . 1.790(4) yes
C106 . C107 . 1.388(6) yes
C106 . S329 . 1.896(14) yes
C107 . O108 . 1.368(4) yes
C107 . C128 . 1.408(5) yes
O108 . C109 . 1.357(4) yes
C109 . C110 . 1.371(6) yes
C109 . C114 . 1.400(5) yes
C110 . C111 . 1.398(6) yes
C110 . S129 . 1.787(4) yes
C110 . C111 . 1.398(6) yes
C110 . S329 . 1.815(14) yes
C111 . C112 . 1.385(6) yes
C111 . H1111 . 0.950 no
C112 . C113 . 1.387(6) yes
C112 . C150 . 1.531(6) yes
C113 . C114 . 1.380(6) yes
C113 . H1131 . 0.950 no
C114 . S115 . 1.782(4) yes
S115 . C116 . 1.780(4) yes
S115 . O141 . 1.435(3) yes
S115 . O142 . 1.429(3) yes
C116 . C117 . 1.392(5) yes
C116 . C127 . 1.401(5) yes
C117 . C118 . 1.379(5) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.391(5) yes
C118 . C154 . 1.533(5) yes
C119 . C120 . 1.382(5) yes
C119 . H1191 . 0.950 no
C120 . S121 . 1.783(4) yes
C120 . C127 . 1.396(5) yes
S121 . C122 . 1.777(4) yes
S121 . O143 . 1.438(3) yes
S121 . O144 . 1.440(3) yes
C122 . C123 . 1.379(6) yes
C122 . C126 . 1.385(5) yes
C123 . C124 . 1.390(6) yes
C123 . H1231 . 0.950 no
C124 . C125 . 1.399(6) yes
C124 . C158 . 1.539(11) yes
C124 . C125 . 1.399(6) yes
C124 . C358 . 1.554(19) yes
C125 . H1251 . 0.950 no
C126 . O130 . 1.357(5) yes
C127 . O133 . 1.355(5) yes
C128 . O136 . 1.353(5) yes
S129 . O145 . 1.489(4) yes
S329 . O345 . 1.500(5) yes
O130 . C131 . 1.465(5) yes
C131 . C132 . 1.477(8) yes
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C132 . H1321 . 0.950 no
C132 . H1322 . 0.950 no
C132 . H1323 . 0.950 no
O133 . C134 . 1.458(5) yes
C134 . C135 . 1.490(9) yes
C134 . H1341 . 0.950 no
C134 . H1342 . 0.950 no
C135 . H1351 . 0.950 no
C135 . H1352 . 0.950 no
C135 . H1353 . 0.950 no
O136 . C137 . 1.448(5) yes
C137 . C138 . 1.469(7) yes
C137 . H1371 . 0.950 no
C137 . H1372 . 0.950 no
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C138 . H1383 . 0.950 no
C146 . C147 . 1.519(7) yes
C146 . C148 . 1.496(10) yes
C146 . C149 . 1.523(10) yes
C147 . H1471 . 0.950 no
C147 . H1472 . 0.950 no
C147 . H1473 . 0.950 no
C148 . H1481 . 0.950 no
C148 . H1482 . 0.950 no
C148 . H1483 . 0.950 no
C149 . H1491 . 0.950 no
C149 . H1492 . 0.950 no
C149 . H1493 . 0.950 no
C150 . C151 . 1.583(10) yes
C150 . C152 . 1.479(9) yes
C150 . C153 . 1.529(8) yes
C151 . H1511 . 0.950 no
C151 . H1512 . 0.950 no
C151 . H1513 . 0.950 no
C152 . H1521 . 0.950 no
C152 . H1522 . 0.950 no
C152 . H1523 . 0.950 no
C153 . H1531 . 0.950 no
C153 . H1532 . 0.950 no
C153 . H1533 . 0.950 no
C154 . C155 . 1.531(6) yes
C154 . C156 . 1.535(6) yes
C154 . C157 . 1.523(6) yes
C155 . H1551 . 0.950 no
C155 . H1552 . 0.950 no
C155 . H1553 . 0.950 no
C156 . H1561 . 0.950 no
C156 . H1562 . 0.950 no
C156 . H1563 . 0.950 no
C157 . H1571 . 0.950 no
C157 . H1572 . 0.950 no
C157 . H1573 . 0.950 no
C158 . C159 . 1.539(5) yes
C158 . C160 . 1.536(5) yes
C158 . C161 . 1.536(5) yes
C159 . H1591 . 0.950 no
C159 . H1592 . 0.950 no
C159 . H1593 . 0.950 no
C160 . H1601 . 0.950 no
C160 . H1602 . 0.950 no
C160 . H1603 . 0.950 no
C161 . H1611 . 0.950 no
C161 . H1612 . 0.950 no
C161 . H1613 . 0.950 no
C358 . C359 . 1.539(5) yes
C358 . C360 . 1.538(5) yes
C358 . C361 . 1.538(5) yes
C359 . H3591 . 0.950 no
C359 . H3592 . 0.950 no
C359 . H3593 . 0.950 no
C360 . H3601 . 0.950 no
C360 . H3602 . 0.950 no
C360 . H3603 . 0.950 no
C361 . H3611 . 0.950 no
C361 . H3612 . 0.950 no
C361 . H3613 . 0.950 no
O901 . C902 . 1.423(5) yes
O901 . H9011 . 0.820 no
C902 . H9021 . 0.950 no
C902 . H9022 . 0.950 no
C902 . H9023 . 0.950 no
O911 . C912 . 1.428(5) yes
O911 . H9111 . 0.820 no
C912 . H9121 . 0.950 no
C912 . H9122 . 0.950 no
C912 . H9123 . 0.950 no
O903 . C904 . 1.246(10) yes
O903 . H9031 . 0.829 no
C904 . H9041 . 0.950 no
C904 . H9042 . 0.950 no
C904 . H9043 . 0.950 no
O905 . C906 . 1.48(2) yes
O905 . H9051 . 0.823 no
C906 . H9061 . 0.950 no
C906 . H9062 . 0.950 no
C906 . H9063 . 0.950 no
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 . 114.9(3) yes
S2 . C1 . C26 . 123.4(3) yes
C25 . C1 . C26 . 121.6(3) yes
C1 . S2 . C3 . 106.42(17) yes
C1 . S2 . O39 . 106.38(18) yes
C3 . S2 . O39 . 109.49(18) yes
C1 . S2 . O40 . 109.11(18) yes
C3 . S2 . O40 . 106.77(18) yes
O39 . S2 . O40 . 118.12(19) yes
S2 . C3 . C4 . 117.7(3) yes
S2 . C3 . C28 . 120.6(3) yes
C4 . C3 . C28 . 121.6(3) yes
C3 . C4 . C5 . 121.9(4) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 119.0 no
C4 . C5 . C6 . 116.5(4) yes
C4 . C5 . C46 . 119.1(4) yes
C6 . C5 . C46 . 124.4(4) yes
C5 . C6 . C7 . 120.1(3) yes
C5 . C6 . S29 . 120.4(3) yes
C7 . C6 . S29 . 119.1(3) yes
C6 . C7 . O8 . 126.2(3) yes
C6 . C7 . C28 . 122.1(3) yes
O8 . C7 . C28 . 111.6(3) yes
C7 . O8 . C9 . 122.2(3) yes
O8 . C9 . C10 . 123.4(4) yes
O8 . C9 . C14 . 117.0(4) yes
C10 . C9 . C14 . 119.6(4) yes
C9 . C10 . C11 . 120.0(4) yes
C9 . C10 . S29 . 122.3(3) yes
C11 . C10 . S29 . 117.0(4) yes
C10 . C11 . C12 . 120.8(4) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 119.5 no
C11 . C12 . C13 . 117.7(4) yes
C11 . C12 . C50 . 121.5(5) yes
C13 . C12 . C50 . 120.8(4) yes
C12 . C13 . C14 . 121.5(4) yes
C12 . C13 . H131 . 119.2 no
C14 . C13 . H131 . 119.3 no
C9 . C14 . C13 . 119.7(4) yes
C9 . C14 . S15 . 119.6(3) yes
C13 . C14 . S15 . 120.6(3) yes
C14 . S15 . C16 . 101.48(19) yes
C14 . S15 . O41 . 107.5(2) yes
C16 . S15 . O41 . 108.81(18) yes
C14 . S15 . O42 . 108.89(19) yes
C16 . S15 . O42 . 109.99(18) yes
O41 . S15 . O42 . 118.72(19) yes
S15 . C16 . C17 . 115.1(3) yes
S15 . C16 . C27 . 123.7(3) yes
C17 . C16 . C27 . 121.1(4) yes
C16 . C17 . C18 . 122.4(4) yes
C16 . C17 . H171 . 118.9 no
C18 . C17 . H171 . 118.7 no
C17 . C18 . C19 . 116.8(4) yes
C17 . C18 . C54 . 122.3(4) yes
C19 . C18 . C54 . 120.9(3) yes
C18 . C19 . C20 . 121.0(4) yes
C18 . C19 . H191 . 119.6 no
C20 . C19 . H191 . 119.4 no
C19 . C20 . S21 . 117.2(3) yes
C19 . C20 . C27 . 122.0(4) yes
S21 . C20 . C27 . 120.8(3) yes
C20 . S21 . C22 . 107.93(18) yes
C20 . S21 . O43 . 108.44(18) yes
C22 . S21 . O43 . 106.67(18) yes
C20 . S21 . O44 . 107.01(18) yes
C22 . S21 . O44 . 107.92(17) yes
O43 . S21 . O44 . 118.49(18) yes
S21 . C22 . C23 . 117.2(3) yes
S21 . C22 . C26 . 120.8(3) yes
C23 . C22 . C26 . 122.0(4) yes
C22 . C23 . C24 . 120.9(4) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.4 no
C23 . C24 . C25 . 117.5(4) yes
C23 . C24 . C58 . 120.1(3) yes
C25 . C24 . C58 . 122.4(4) yes
C24 . C25 . C1 . 121.4(4) yes
C24 . C25 . H251 . 119.3 no
C1 . C25 . H251 . 119.3 no
C1 . C26 . C22 . 116.4(3) yes
C1 . C26 . O30 . 123.0(3) yes
C22 . C26 . O30 . 120.2(3) yes
C20 . C27 . C16 . 116.6(4) yes
C20 . C27 . O33 . 117.6(4) yes
C16 . C27 . O33 . 125.8(3) yes
C7 . C28 . C3 . 116.5(4) yes
C7 . C28 . O36 . 120.9(3) yes
C3 . C28 . O36 . 122.4(3) yes
C6 . S29 . C10 . 98.7(2) yes
C6 . S29 . O45 . 105.6(2) yes
C10 . S29 . O45 . 104.4(2) yes
C26 . O30 . C31 . 116.3(3) yes
O30 . C31 . C32 . 106.1(4) yes
O30 . C31 . H311 . 110.6 no
C32 . C31 . H311 . 110.4 no
O30 . C31 . H312 . 110.6 no
C32 . C31 . H312 . 109.6 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . H321 . 110.8 no
C31 . C32 . H322 . 108.4 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 109.2 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C27 . O33 . C34 . 115.3(3) yes
O33 . C34 . C35 . 108.8(4) yes
O33 . C34 . H341 . 110.0 no
C35 . C34 . H341 . 109.7 no
O33 . C34 . H342 . 109.6 no
C35 . C34 . H342 . 109.4 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . H351 . 110.2 no
C34 . C35 . H352 . 108.9 no
H351 . C35 . H352 . 109.5 no
C34 . C35 . H353 . 109.2 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C28 . O36 . C37 . 113.1(3) yes
O36 . C37 . C38 . 108.5(4) yes
O36 . C37 . H371 . 109.8 no
C38 . C37 . H371 . 110.0 no
O36 . C37 . H372 . 110.0 no
C38 . C37 . H372 . 109.1 no
H371 . C37 . H372 . 109.5 no
C37 . C38 . H381 . 110.1 no
C37 . C38 . H382 . 108.7 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 109.6 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C5 . C46 . C47 . 110.9(4) yes
C5 . C46 . C48 . 111.9(4) yes
C47 . C46 . C48 . 106.2(5) yes
C5 . C46 . C49 . 109.0(4) yes
C47 . C46 . C49 . 107.6(5) yes
C48 . C46 . C49 . 111.0(4) yes
C46 . C47 . H471 . 109.7 no
C46 . C47 . H472 . 109.1 no
H471 . C47 . H472 . 109.5 no
C46 . C47 . H473 . 109.7 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C46 . C48 . H481 . 109.7 no
C46 . C48 . H482 . 109.2 no
H481 . C48 . H482 . 109.5 no
C46 . C48 . H483 . 109.6 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C46 . C49 . H491 . 110.0 no
C46 . C49 . H492 . 109.2 no
H491 . C49 . H492 . 109.5 no
C46 . C49 . H493 . 109.2 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C12 . C50 . C51 . 108.7(5) yes
C12 . C50 . C52 . 111.6(4) yes
C51 . C50 . C52 . 106.9(6) yes
C12 . C50 . C53 . 108.6(4) yes
C51 . C50 . C53 . 116.3(7) yes
C52 . C50 . C53 . 104.7(6) yes
C50 . C51 . H511 . 109.6 no
C50 . C51 . H512 . 110.1 no
H511 . C51 . H512 . 109.5 no
C50 . C51 . H513 . 108.8 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C50 . C52 . H521 . 109.9 no
C50 . C52 . H522 . 110.0 no
H521 . C52 . H522 . 109.5 no
C50 . C52 . H523 . 108.5 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C50 . C53 . H531 . 110.6 no
C50 . C53 . H532 . 108.9 no
H531 . C53 . H532 . 109.5 no
C50 . C53 . H533 . 108.8 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C18 . C54 . C55 . 108.0(4) yes
C18 . C54 . C56 . 111.2(4) yes
C55 . C54 . C56 . 109.3(4) yes
C18 . C54 . C57 . 110.7(4) yes
C55 . C54 . C57 . 108.7(4) yes
C56 . C54 . C57 . 108.9(4) yes
C54 . C55 . H551 . 109.7 no
C54 . C55 . H552 . 109.5 no
H551 . C55 . H552 . 109.5 no
C54 . C55 . H553 . 109.3 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C54 . C56 . H561 . 109.6 no
C54 . C56 . H562 . 109.3 no
H561 . C56 . H562 . 109.5 no
C54 . C56 . H563 . 109.5 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
C54 . C57 . H571 . 109.9 no
C54 . C57 . H572 . 109.1 no
H571 . C57 . H572 . 109.5 no
C54 . C57 . H573 . 109.4 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C24 . C58 . C59 . 108.0(4) yes
C24 . C58 . C60 . 112.0(4) yes
C59 . C58 . C60 . 108.5(5) yes
C24 . C58 . C61 . 110.0(4) yes
C59 . C58 . C61 . 109.1(4) yes
C60 . C58 . C61 . 109.2(4) yes
C58 . C59 . H591 . 109.7 no
C58 . C59 . H592 . 109.9 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 108.8 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C58 . C60 . H601 . 110.0 no
C58 . C60 . H602 . 109.1 no
H601 . C60 . H602 . 109.5 no
C58 . C60 . H603 . 109.3 no
H601 . C60 . H603 . 109.5 no
H602 . C60 . H603 . 109.5 no
C58 . C61 . H611 . 110.0 no
C58 . C61 . H612 . 109.2 no
H611 . C61 . H612 . 109.5 no
C58 . C61 . H613 . 109.2 no
H611 . C61 . H613 . 109.5 no
H612 . C61 . H613 . 109.5 no
S102 . C101 . C125 . 116.6(3) yes
S102 . C101 . C126 . 122.3(3) yes
C125 . C101 . C126 . 120.9(4) yes
C101 . S102 . C103 . 106.35(17) yes
C101 . S102 . O139 . 109.66(18) yes
C103 . S102 . O139 . 106.29(19) yes
C101 . S102 . O140 . 106.33(19) yes
C103 . S102 . O140 . 109.40(19) yes
O139 . S102 . O140 . 118.24(19) yes
S102 . C103 . C104 . 117.5(3) yes
S102 . C103 . C128 . 120.6(3) yes
C104 . C103 . C128 . 121.9(4) yes
C103 . C104 . C105 . 122.0(4) yes
C103 . C104 . H1041 . 119.2 no
C105 . C104 . H1041 . 118.8 no
C104 . C105 . C106 . 116.5(4) yes
C104 . C105 . C146 . 118.9(4) yes
C106 . C105 . C146 . 124.6(4) yes
C105 . C106 . C107 . 120.3(4) yes
C105 . C106 . S129 . 120.4(3) yes
C107 . C106 . S129 . 118.8(3) yes
C105 . C106 . C107 . 120.3(4) yes
C105 . C106 . S329 . 116.2(5) yes
C107 . C106 . S329 . 121.0(5) yes
C106 . C107 . O108 . 126.8(3) yes
C106 . C107 . C128 . 121.7(3) yes
O108 . C107 . C128 . 111.4(3) yes
C107 . O108 . C109 . 121.8(3) yes
O108 . C109 . C110 . 124.1(3) yes
O108 . C109 . C114 . 116.7(3) yes
C110 . C109 . C114 . 119.2(3) yes
C109 . C110 . C111 . 120.0(4) yes
C109 . C110 . S129 . 120.8(3) yes
C111 . C110 . S129 . 118.1(3) yes
C109 . C110 . C111 . 120.0(4) yes
C109 . C110 . S329 . 128.1(5) yes
C111 . C110 . S329 . 110.2(5) yes
C110 . C111 . C112 . 121.0(4) yes
C110 . C111 . H1111 . 119.7 no
C112 . C111 . H1111 . 119.3 no
C111 . C112 . C113 . 117.7(4) yes
C111 . C112 . C150 . 122.2(4) yes
C113 . C112 . C150 . 120.1(4) yes
C112 . C113 . C114 . 121.6(4) yes
C112 . C113 . H1131 . 119.0 no
C114 . C113 . H1131 . 119.4 no
C109 . C114 . C113 . 119.6(4) yes
C109 . C114 . S115 . 120.2(3) yes
C113 . C114 . S115 . 120.1(3) yes
C114 . S115 . C116 . 101.41(18) yes
C114 . S115 . O141 . 107.00(18) yes
C116 . S115 . O141 . 108.95(17) yes
C114 . S115 . O142 . 109.21(18) yes
C116 . S115 . O142 . 110.13(17) yes
O141 . S115 . O142 . 118.71(18) yes
S115 . C116 . C117 . 115.4(3) yes
S115 . C116 . C127 . 124.0(3) yes
C117 . C116 . C127 . 120.5(3) yes
C116 . C117 . C118 . 122.7(3) yes
C116 . C117 . H1171 . 118.8 no
C118 . C117 . H1171 . 118.5 no
C117 . C118 . C119 . 116.7(3) yes
C117 . C118 . C154 . 121.8(3) yes
C119 . C118 . C154 . 121.5(3) yes
C118 . C119 . C120 . 121.4(4) yes
C118 . C119 . H1191 . 119.4 no
C120 . C119 . H1191 . 119.2 no
C119 . C120 . S121 . 117.4(3) yes
C119 . C120 . C127 . 122.1(3) yes
S121 . C120 . C127 . 120.4(3) yes
C120 . S121 . C122 . 106.93(18) yes
C120 . S121 . O143 . 108.78(18) yes
C122 . S121 . O143 . 107.02(19) yes
C120 . S121 . O144 . 107.18(18) yes
C122 . S121 . O144 . 107.95(19) yes
O143 . S121 . O144 . 118.46(19) yes
S121 . C122 . C123 . 117.5(3) yes
S121 . C122 . C126 . 120.5(3) yes
C123 . C122 . C126 . 122.0(4) yes
C122 . C123 . C124 . 121.4(4) yes
C122 . C123 . H1231 . 119.3 no
C124 . C123 . H1231 . 119.4 no
C123 . C124 . C125 . 116.9(4) yes
C123 . C124 . C158 . 119.0(5) yes
C125 . C124 . C158 . 123.9(5) yes
C123 . C124 . C125 . 116.9(4) yes
C123 . C124 . C358 . 125.6(8) yes
C125 . C124 . C358 . 116.9(7) yes
C124 . C125 . C101 . 121.5(4) yes
C124 . C125 . H1251 . 119.4 no
C101 . C125 . H1251 . 119.2 no
C101 . C126 . C122 . 117.0(3) yes
C101 . C126 . O130 . 121.8(3) yes
C122 . C126 . O130 . 120.7(3) yes
C116 . C127 . C120 . 116.5(3) yes
C116 . C127 . O133 . 123.8(3) yes
C120 . C127 . O133 . 119.7(3) yes
C107 . C128 . C103 . 116.5(4) yes
C107 . C128 . O136 . 121.0(3) yes
C103 . C128 . O136 . 122.3(3) yes
C106 . S129 . C110 . 98.95(19) yes
C106 . S129 . O145 . 105.2(2) yes
C110 . S129 . O145 . 105.2(2) yes
C106 . S329 . C110 . 94.2(7) yes
C106 . S329 . O345 . 103.0(18) yes
C110 . S329 . O345 . 114.3(18) yes
C126 . O130 . C131 . 116.8(3) yes
O130 . C131 . C132 . 106.8(4) yes
O130 . C131 . H1311 . 110.6 no
C132 . C131 . H1311 . 109.9 no
O130 . C131 . H1312 . 110.1 no
C132 . C131 . H1312 . 110.0 no
H1311 . C131 . H1312 . 109.5 no
C131 . C132 . H1321 . 110.3 no
C131 . C132 . H1322 . 109.1 no
H1321 . C132 . H1322 . 109.5 no
C131 . C132 . H1323 . 109.0 no
H1321 . C132 . H1323 . 109.5 no
H1322 . C132 . H1323 . 109.5 no
C127 . O133 . C134 . 114.2(3) yes
O133 . C134 . C135 . 108.2(5) yes
O133 . C134 . H1341 . 110.1 no
C135 . C134 . H1341 . 108.3 no
O133 . C134 . H1342 . 110.2 no
C135 . C134 . H1342 . 110.4 no
H1341 . C134 . H1342 . 109.5 no
C134 . C135 . H1351 . 111.0 no
C134 . C135 . H1352 . 109.8 no
H1351 . C135 . H1352 . 109.5 no
C134 . C135 . H1353 . 107.7 no
H1351 . C135 . H1353 . 109.5 no
H1352 . C135 . H1353 . 109.5 no
C128 . O136 . C137 . 113.2(3) yes
O136 . C137 . C138 . 108.7(4) yes
O136 . C137 . H1371 . 109.8 no
C138 . C137 . H1371 . 109.0 no
O136 . C137 . H1372 . 109.6 no
C138 . C137 . H1372 . 110.4 no
H1371 . C137 . H1372 . 109.5 no
C137 . C138 . H1381 . 109.4 no
C137 . C138 . H1382 . 110.2 no
H1381 . C138 . H1382 . 109.5 no
C137 . C138 . H1383 . 108.8 no
H1381 . C138 . H1383 . 109.5 no
H1382 . C138 . H1383 . 109.5 no
C105 . C146 . C147 . 111.6(4) yes
C105 . C146 . C148 . 109.9(6) yes
C147 . C146 . C148 . 110.4(5) yes
C105 . C146 . C149 . 112.5(5) yes
C147 . C146 . C149 . 104.6(6) yes
C148 . C146 . C149 . 107.7(7) yes
C146 . C147 . H1471 . 109.9 no
C146 . C147 . H1472 . 107.4 no
H1471 . C147 . H1472 . 109.5 no
C146 . C147 . H1473 . 111.1 no
H1471 . C147 . H1473 . 109.5 no
H1472 . C147 . H1473 . 109.5 no
C146 . C148 . H1481 . 109.9 no
C146 . C148 . H1482 . 107.1 no
H1481 . C148 . H1482 . 109.5 no
C146 . C148 . H1483 . 111.4 no
H1481 . C148 . H1483 . 109.5 no
H1482 . C148 . H1483 . 109.5 no
C146 . C149 . H1491 . 109.6 no
C146 . C149 . H1492 . 109.3 no
H1491 . C149 . H1492 . 109.5 no
C146 . C149 . H1493 . 109.5 no
H1491 . C149 . H1493 . 109.5 no
H1492 . C149 . H1493 . 109.5 no
C112 . C150 . C151 . 107.1(5) yes
C112 . C150 . C152 . 110.0(5) yes
C151 . C150 . C152 . 112.8(7) yes
C112 . C150 . C153 . 111.0(4) yes
C151 . C150 . C153 . 103.3(5) yes
C152 . C150 . C153 . 112.4(6) yes
C150 . C151 . H1511 . 109.9 no
C150 . C151 . H1512 . 109.5 no
H1511 . C151 . H1512 . 109.5 no
C150 . C151 . H1513 . 109.0 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.5 no
C150 . C152 . H1521 . 109.9 no
C150 . C152 . H1522 . 109.1 no
H1521 . C152 . H1522 . 109.5 no
C150 . C152 . H1523 . 109.4 no
H1521 . C152 . H1523 . 109.5 no
H1522 . C152 . H1523 . 109.5 no
C150 . C153 . H1531 . 110.2 no
C150 . C153 . H1532 . 108.9 no
H1531 . C153 . H1532 . 109.5 no
C150 . C153 . H1533 . 109.3 no
H1531 . C153 . H1533 . 109.5 no
H1532 . C153 . H1533 . 109.5 no
C118 . C154 . C155 . 108.4(4) yes
C118 . C154 . C156 . 111.5(3) yes
C155 . C154 . C156 . 108.7(4) yes
C118 . C154 . C157 . 109.9(3) yes
C155 . C154 . C157 . 109.6(4) yes
C156 . C154 . C157 . 108.8(4) yes
C154 . C155 . H1551 . 110.0 no
C154 . C155 . H1552 . 109.3 no
H1551 . C155 . H1552 . 109.5 no
C154 . C155 . H1553 . 109.2 no
H1551 . C155 . H1553 . 109.5 no
H1552 . C155 . H1553 . 109.5 no
C154 . C156 . H1561 . 109.5 no
C154 . C156 . H1562 . 109.5 no
H1561 . C156 . H1562 . 109.5 no
C154 . C156 . H1563 . 109.4 no
H1561 . C156 . H1563 . 109.5 no
H1562 . C156 . H1563 . 109.5 no
C154 . C157 . H1571 . 109.4 no
C154 . C157 . H1572 . 109.3 no
H1571 . C157 . H1572 . 109.5 no
C154 . C157 . H1573 . 109.7 no
H1571 . C157 . H1573 . 109.5 no
H1572 . C157 . H1573 . 109.5 no
C124 . C158 . C159 . 106.3(7) yes
C124 . C158 . C160 . 111.4(8) yes
C159 . C158 . C160 . 108.9(7) yes
C124 . C158 . C161 . 112.7(6) yes
C159 . C158 . C161 . 108.7(7) yes
C160 . C158 . C161 . 108.8(6) yes
C158 . C159 . H1591 . 109.6 no
C158 . C159 . H1592 . 109.9 no
H1591 . C159 . H1592 . 109.5 no
C158 . C159 . H1593 . 108.9 no
H1591 . C159 . H1593 . 109.5 no
H1592 . C159 . H1593 . 109.5 no
C158 . C160 . H1601 . 109.2 no
C158 . C160 . H1602 . 109.1 no
H1601 . C160 . H1602 . 109.5 no
C158 . C160 . H1603 . 110.1 no
H1601 . C160 . H1603 . 109.5 no
H1602 . C160 . H1603 . 109.5 no
C158 . C161 . H1611 . 110.4 no
C158 . C161 . H1612 . 109.2 no
H1611 . C161 . H1612 . 109.5 no
C158 . C161 . H1613 . 108.8 no
H1611 . C161 . H1613 . 109.5 no
H1612 . C161 . H1613 . 109.5 no
C124 . C358 . C359 . 112.3(13) yes
C124 . C358 . C360 . 108.4(17) yes
C359 . C358 . C360 . 109.6(9) yes
C124 . C358 . C361 . 108.8(13) yes
C359 . C358 . C361 . 108.9(9) yes
C360 . C358 . C361 . 108.8(9) yes
C358 . C359 . H3591 . 109.5 no
C358 . C359 . H3592 . 111.5 no
H3591 . C359 . H3592 . 109.5 no
C358 . C359 . H3593 . 107.4 no
H3591 . C359 . H3593 . 109.5 no
H3592 . C359 . H3593 . 109.5 no
C358 . C360 . H3601 . 110.6 no
C358 . C360 . H3602 . 105.9 no
H3601 . C360 . H3602 . 109.5 no
C358 . C360 . H3603 . 111.8 no
H3601 . C360 . H3603 . 109.5 no
H3602 . C360 . H3603 . 109.5 no
C358 . C361 . H3611 . 109.1 no
C358 . C361 . H3612 . 112.4 no
H3611 . C361 . H3612 . 109.5 no
C358 . C361 . H3613 . 106.9 no
H3611 . C361 . H3613 . 109.5 no
H3612 . C361 . H3613 . 109.5 no
C902 . O901 . H9011 . 108.3 no
O901 . C902 . H9021 . 109.8 no
O901 . C902 . H9022 . 109.8 no
H9021 . C902 . H9022 . 109.5 no
O901 . C902 . H9023 . 108.8 no
H9021 . C902 . H9023 . 109.5 no
H9022 . C902 . H9023 . 109.5 no
C912 . O911 . H9111 . 106.9 no
O911 . C912 . H9121 . 113.8 no
O911 . C912 . H9122 . 113.5 no
H9121 . C912 . H9122 . 109.5 no
O911 . C912 . H9123 . 100.7 no
H9121 . C912 . H9123 . 109.5 no
H9122 . C912 . H9123 . 109.5 no
C904 . O903 . H9031 . 120.5 no
O903 . C904 . H9041 . 110.3 no
O903 . C904 . H9042 . 108.5 no
H9041 . C904 . H9042 . 109.5 no
O903 . C904 . H9043 . 109.6 no
H9041 . C904 . H9043 . 109.5 no
H9042 . C904 . H9043 . 109.5 no
C906 . O905 . H9051 . 125.1 no
O905 . C906 . H9061 . 109.4 no
O905 . C906 . H9062 . 109.8 no
H9061 . C906 . H9062 . 109.5 no
O905 . C906 . H9063 . 109.2 no
H9061 . C906 . H9063 . 109.5 no
H9062 . C906 . H9063 . 109.5 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
C13 . H131 . O905 1_445 176 0.95 2.41 3.359(10) yes
C31 . H311 . O40 . 141 0.95 2.55 3.345(10) yes
C34 . H342 . O42 . 121 0.95 2.54 3.142(10) yes
C48 . H482 . O45 . 141 0.95 2.53 3.327(10) yes
C55 . H552 . O139 1_445 159 0.95 2.57 3.476(10) yes
C131 . H1311 . O139 . 135 0.95 2.52 3.258(10) yes
C131 . H1312 . O144 . 126 0.95 2.55 3.199(10) yes
C148 . H1483 . O345 . 151 0.95 1.53 2.411(10) yes
C149 . H1493 . O145 . 137 0.95 2.54 3.300(10) yes
O903 . H9031 . O45 . 167 0.83 2.01 2.823(10) yes
O905 . H9051 . O140 . 164 0.82 2.29 3.095(10) yes
O911 . H9111 . O145 2_666 178 0.82 1.85 2.673(10) yes
O901 . H9011 . O145 2_666 180 0.82 2.05 2.871(10) yes
C912 . H9122 . O345 . 139 0.95 2.34 3.123(10) yes


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11a
_database_code_depnum_ccdc_archive 'CCDC 2227443'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

_cell_length_a                   14.1073(2)
_cell_length_b                   17.6934(5)
_cell_length_c                   19.5984(4)
_cell_angle_alpha                70.921(2)
_cell_angle_beta                 89.7620(14)
_cell_angle_gamma                83.5928(17)
_cell_volume                     4591.58(17)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C43 H52 O12 S4'
_chemical_formula_moiety         'C43 H52 O12 S4'
_chemical_compound_source        .
_chemical_formula_weight         889.14


_cell_measurement_reflns_used    15841
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      74.45
_cell_measurement_temperature    95

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.069
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_max          0.419

_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880.000
_exptl_absorpt_coefficient_mu    2.389

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_T_max  0.85
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      95
_diffrn_ambient_pressure         101
_diffrn_reflns_number            33660
_diffrn_reflns_av_unetI/netI     0.053
_reflns_number_total             18214
_diffrn_reflns_av_R_equivalents  0.033


_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         74.638
_diffrn_measured_fraction_theta_max 0.967

_diffrn_reflns_theta_full        67.921
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -20
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.01
_oxford_diffrn_Wilson_scale      0.22

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.60
_refine_diff_density_max         0.87

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     116
_refine_ls_number_parameters     1167
_refine_ls_number_reflns         18212
_oxford_refine_ls_R_factor_ref   0.0588
_refine_ls_R_factor_all          0.0588
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_all         0.1360
_refine_ls_goodness_of_fit_ref   1.0010
_refine_ls_shift/su_max          0.0017698
_refine_ls_shift/su_mean         0.0000513

_oxford_reflns_number_all        18214
_oxford_refine_ls_R_factor_all   0.0588
_oxford_refine_ls_wR_factor_all  0.1361

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15668
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_gt          0.1286


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 4.91P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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 0.40391(16) 0.20344(15) 0.27923(13) 0.0241 1.0000 Uani . . . . . .
S2 S 0.41762(4) 0.09604(4) 0.30115(3) 0.0219 1.0000 Uani . . . . . .
C3 C 0.52968(16) 0.08173(14) 0.26300(13) 0.0226 1.0000 Uani . . . . . .
C4 C 0.53251(16) 0.06691(15) 0.19760(13) 0.0240 1.0000 Uani . . . . . .
C5 C 0.61561(16) 0.07161(15) 0.15755(13) 0.0237 1.0000 Uani . . . . . .
C6 C 0.69620(16) 0.09210(15) 0.18550(13) 0.0240 1.0000 Uani . . . . . .
C7 C 0.69365(16) 0.10404(15) 0.25254(13) 0.0237 1.0000 Uani . . . . . .
C8 C 0.61184(16) 0.09955(14) 0.29124(13) 0.0222 1.0000 Uani . . . . . .
O9 O 0.60664(11) 0.11420(11) 0.35516(9) 0.0231 1.0000 Uani . . . . . .
C10 C 0.65740(15) 0.17160(14) 0.36698(12) 0.0212 1.0000 Uani . . . . . .
C11 C 0.74354(16) 0.19417(15) 0.33431(12) 0.0224 1.0000 Uani . . . . . .
C12 C 0.78568(16) 0.25833(15) 0.34755(13) 0.0230 1.0000 Uani . . . . . .
C13 C 0.73979(16) 0.29046(15) 0.39687(13) 0.0238 1.0000 Uani . . . . . .
C14 C 0.65801(16) 0.26274(15) 0.43225(12) 0.0224 1.0000 Uani . . . . . .
S15 S 0.62093(4) 0.29878(3) 0.50469(3) 0.0232 1.0000 Uani . . . . . .
C16 C 0.49493(16) 0.30582(15) 0.50303(14) 0.0246 1.0000 Uani . . . . . .
C17 C 0.45047(17) 0.25635(15) 0.56196(13) 0.0252 1.0000 Uani . . . . . .
C18 C 0.35324(18) 0.24988(16) 0.55892(14) 0.0278 1.0000 Uani . . . . . .
C19 C 0.30294(17) 0.29376(16) 0.49400(15) 0.0291 1.0000 Uani . . . . . .
C20 C 0.34715(17) 0.34296(16) 0.43521(15) 0.0288 1.0000 Uani . . . . . .
S21 S 0.28337(4) 0.38036(4) 0.35065(4) 0.0310 1.0000 Uani . . . . . .
C22 C 0.34771(17) 0.32614(16) 0.29949(14) 0.0291 1.0000 Uani . . . . . .
C23 C 0.39205(19) 0.37006(17) 0.23804(15) 0.0338 1.0000 Uani . . . . . .
C24 C 0.4417(2) 0.33150(17) 0.19530(15) 0.0333 1.0000 Uani . . . . . .
C25 C 0.44495(18) 0.24824(17) 0.21626(14) 0.0304 1.0000 Uani . . . . . .
C26 C 0.35375(15) 0.24236(15) 0.32247(13) 0.0240 1.0000 Uani . . . . . .
C27 C 0.44423(18) 0.35056(15) 0.43887(14) 0.0273 1.0000 Uani . . . . . .
C28 C 0.61428(15) 0.20400(14) 0.41682(13) 0.0215 1.0000 Uani . . . . . .
S29 S 0.79580(4) 0.12493(4) 0.29132(3) 0.0234 1.0000 Uani . . . . . .
O30 O 0.34646(11) 0.07540(12) 0.25986(10) 0.0285 1.0000 Uani . . . . . .
O31 O 0.42393(11) 0.05705(10) 0.37796(9) 0.0239 1.0000 Uani . . . . . .
O32 O 0.83209(12) 0.05443(12) 0.35026(10) 0.0295 1.0000 Uani . . . . . .
O33 O 0.85765(12) 0.15808(13) 0.23351(10) 0.0330 1.0000 Uani . . . . . .
O34 O 0.65459(12) 0.23638(11) 0.57063(9) 0.0268 1.0000 Uani . . . . . .
O35 O 0.65181(13) 0.37735(11) 0.48970(10) 0.0308 1.0000 Uani . . . . . .
O36 O 0.29311(14) 0.46418(12) 0.31632(11) 0.0376 1.0000 Uani . . . . . .
O37 O 0.18889(13) 0.35618(13) 0.36203(12) 0.0371 1.0000 Uani . . . . . .
O38 O 0.31603(11) 0.20217(11) 0.38654(9) 0.0247 1.0000 Uani . . . . . .
C39 C 0.22832(17) 0.16988(18) 0.38086(16) 0.0333 1.0000 Uani . . . . . .
O40 O 0.49110(13) 0.39272(12) 0.38009(11) 0.0339 1.0000 Uani . . . . . .
C41 C 0.4935(2) 0.47665(19) 0.3735(2) 0.0506 1.0000 Uani . . . . . .
O42 O 0.52849(11) 0.18266(10) 0.44388(9) 0.0229 1.0000 Uani . . . . . .
C43 C 0.52927(17) 0.10411(15) 0.49819(13) 0.0258 1.0000 Uani . . . . . .
C44 C 0.61281(16) 0.05927(16) 0.08388(13) 0.0260 1.0000 Uani . . . . . .
C45 C 0.71165(18) 0.06029(18) 0.05095(14) 0.0304 1.0000 Uani . . . . . .
C46 C 0.57605(17) -0.02169(17) 0.09252(15) 0.0297 1.0000 Uani . . . . . .
C47 C 0.54483(19) 0.12781(19) 0.03242(15) 0.0346 1.0000 Uani . . . . . .
C48 C 0.87540(17) 0.29500(16) 0.31119(14) 0.0270 1.0000 Uani . . . . . .
C49 C 0.96361(16) 0.23146(17) 0.32941(14) 0.0284 1.0000 Uani . . . . . .
C50 C 0.85519(19) 0.33306(18) 0.22931(15) 0.0347 1.0000 Uani . . . . . .
C51 C 0.9003(2) 0.36277(18) 0.33845(17) 0.0370 1.0000 Uani . . . . . .
C52 C 0.30222(17) 0.19388(16) 0.62125(14) 0.0316 1.0000 Uani D . . . . .
C53 C 0.3729(3) 0.1369(3) 0.6790(2) 0.0563 0.839(9) Uani D U P 1 1 .
C54 C 0.2409(5) 0.2458(3) 0.6570(4) 0.0760 0.839(9) Uani D U P 1 1 .
C55 C 0.2422(5) 0.1428(4) 0.5930(2) 0.0702 0.839(9) Uani D U P 1 1 .
C253 C 0.3575(15) 0.1091(7) 0.6494(15) 0.0667 0.161(9) Uani D U P 1 2 .
C254 C 0.295(2) 0.2284(17) 0.6838(11) 0.0854 0.161(9) Uani D U P 1 2 .
C255 C 0.2007(9) 0.1862(16) 0.5978(11) 0.0617 0.161(9) Uani D U P 1 2 .
C56 C 0.5069(4) 0.3717(4) 0.1305(4) 0.0404 0.564(9) Uani D U P 2 1 .
C57 C 0.6122(4) 0.3484(4) 0.1559(4) 0.0515 0.564(9) Uani D U P 2 1 .
C58 C 0.4903(6) 0.3449(4) 0.0653(4) 0.0447 0.564(9) Uani D U P 2 1 .
C59 C 0.4845(7) 0.4639(5) 0.1067(6) 0.0396 0.564(9) Uani D U P 2 1 .
C256 C 0.4900(7) 0.3865(6) 0.1344(6) 0.0410 0.284(7) Uani D U P 2 2 .
C257 C 0.5734(8) 0.4169(8) 0.1641(7) 0.0650 0.284(7) Uani D U P 2 2 .
C258 C 0.5276(11) 0.3381(8) 0.0856(8) 0.0486 0.284(7) Uani D U P 2 2 .
C259 C 0.4207(10) 0.4596(7) 0.0898(6) 0.0584 0.284(7) Uani D U P 2 2 .
C456 C 0.4750(13) 0.3757(13) 0.1202(10) 0.0402 0.152(8) Uani D U P 2 3 .
C457 C 0.5804(13) 0.3425(11) 0.1196(12) 0.0365 0.152(8) Uani D U P 2 3 .
C458 C 0.4207(17) 0.3664(14) 0.0559(11) 0.0478 0.152(8) Uani D U P 2 3 .
C459 C 0.468(3) 0.4657(16) 0.112(2) 0.0416 0.152(8) Uani D U P 2 3 .
C101 C 0.95826(16) 0.80258(15) 0.22491(13) 0.0244 1.0000 Uani . . . . . .
S102 S 0.94299(4) 0.91046(3) 0.20018(3) 0.0216 1.0000 Uani . . . . . .
C103 C 1.05092(15) 0.92705(14) 0.23652(13) 0.0205 1.0000 Uani . . . . . .
C104 C 1.05004(16) 0.94123(14) 0.30201(13) 0.0213 1.0000 Uani . . . . . .
C105 C 1.13498(16) 0.93744(14) 0.34067(12) 0.0212 1.0000 Uani . . . . . .
C106 C 1.22094(15) 0.92069(14) 0.31041(13) 0.0208 1.0000 Uani . . . . . .
C107 C 1.22145(15) 0.90930(14) 0.24374(13) 0.0212 1.0000 Uani . . . . . .
C108 C 1.13715(16) 0.91124(13) 0.20657(12) 0.0196 1.0000 Uani . . . . . .
O109 O 1.13657(11) 0.89517(10) 0.14299(9) 0.0220 1.0000 Uani . . . . . .
C110 C 1.20314(15) 0.83664(14) 0.13298(12) 0.0205 1.0000 Uani . . . . . .
C111 C 1.29532(15) 0.81602(14) 0.16542(12) 0.0203 1.0000 Uani . . . . . .
C112 C 1.35430(16) 0.74883(14) 0.15715(13) 0.0225 1.0000 Uani . . . . . .
C113 C 1.31847(17) 0.71263(15) 0.11100(14) 0.0256 1.0000 Uani . . . . . .
C114 C 1.23005(17) 0.73893(15) 0.07494(13) 0.0250 1.0000 Uani . . . . . .
S115 S 1.20482(4) 0.69650(4) 0.00649(3) 0.0271 1.0000 Uani . . . . . .
C116 C 1.08061(17) 0.68781(15) 0.00926(14) 0.0258 1.0000 Uani . . . . . .
C117 C 1.02459(17) 0.72918(15) -0.05288(13) 0.0256 1.0000 Uani . . . . . .
C118 C 0.92537(18) 0.73396(16) -0.05147(14) 0.0279 1.0000 Uani . . . . . .
C119 C 0.88575(18) 0.69733(16) 0.01477(14) 0.0292 1.0000 Uani . . . . . .
C120 C 0.94193(19) 0.65560(16) 0.07622(14) 0.0287 1.0000 Uani . . . . . .
S121 S 0.88573(5) 0.62225(4) 0.15974(4) 0.0350 1.0000 Uani . . . . . .
C122 C 0.93296(19) 0.67857(17) 0.20960(14) 0.0306 1.0000 Uani . . . . . .
C123 C 0.9846(2) 0.63504(17) 0.27303(15) 0.0339 1.0000 Uani . . . . . .
C124 C 1.0236(2) 0.67468(17) 0.31459(14) 0.0331 1.0000 Uani . . . . . .
C125 C 1.00861(18) 0.75826(16) 0.28966(13) 0.0277 1.0000 Uani . . . . . .
C126 C 0.91903(16) 0.76235(16) 0.18322(13) 0.0259 1.0000 Uani . . . . . .
C127 C 1.04122(19) 0.64822(15) 0.07459(14) 0.0280 1.0000 Uani . . . . . .
C128 C 1.16927(16) 0.79937(15) 0.08670(13) 0.0225 1.0000 Uani . . . . . .
S129 S 1.32733(4) 0.89193(3) 0.20102(3) 0.0209 1.0000 Uani . . . . . .
O130 O 0.86606(11) 0.93252(11) 0.24121(10) 0.0278 1.0000 Uani . . . . . .
O131 O 0.93814(11) 0.94724(10) 0.12317(9) 0.0246 1.0000 Uani . . . . . .
O132 O 1.33630(12) 0.96063(11) 0.13807(10) 0.0266 1.0000 Uani . . . . . .
O133 O 1.40289(11) 0.86654(11) 0.25464(10) 0.0272 1.0000 Uani . . . . . .
O134 O 1.22128(13) 0.75535(12) -0.06190(10) 0.0317 1.0000 Uani . . . . . .
O135 O 1.25891(14) 0.61868(13) 0.02546(12) 0.0371 1.0000 Uani . . . . . .
O136 O 0.91634(18) 0.53871(13) 0.19605(12) 0.0452 1.0000 Uani . . . . . .
O137 O 0.78460(15) 0.64721(15) 0.14659(12) 0.0443 1.0000 Uani . . . . . .
O138 O 0.87337(11) 0.80053(11) 0.11766(10) 0.0273 1.0000 Uani . . . . . .
C139 C 0.77671(18) 0.8355(2) 0.11976(19) 0.0403 1.0000 Uani . . . . . .
O140 O 1.09730(14) 0.61465(12) 0.13613(11) 0.0340 1.0000 Uani . . . . . .
C141 C 1.1304(3) 0.5292(2) 0.15378(19) 0.0480 1.0000 Uani . . . . . .
O142 O 1.07765(11) 0.81829(10) 0.06009(9) 0.0240 1.0000 Uani . . . . . .
C143 C 1.05534(17) 0.89452(15) 0.00299(13) 0.0263 1.0000 Uani . . . . . .
C144 C 1.12932(16) 0.94731(15) 0.41533(13) 0.0227 1.0000 Uani . . . . . .
C145 C 1.22839(16) 0.94618(16) 0.44770(13) 0.0260 1.0000 Uani . . . . . .
C146 C 1.06911(16) 1.02689(15) 0.40956(14) 0.0259 1.0000 Uani . . . . . .
C147 C 1.08208(19) 0.87697(17) 0.46650(14) 0.0308 1.0000 Uani . . . . . .
C148 C 1.45125(17) 0.71200(15) 0.19706(14) 0.0259 1.0000 Uani . . . . . .
C149 C 1.52755(16) 0.77030(17) 0.17314(14) 0.0286 1.0000 Uani . . . . . .
C150 C 1.43775(18) 0.68648(16) 0.27934(14) 0.0294 1.0000 Uani . . . . . .
C151 C 1.4901(2) 0.63508(18) 0.18095(17) 0.0366 1.0000 Uani . . . . . .
C152 C 0.86100(19) 0.7793(2) -0.11871(15) 0.0362 1.0000 Uani . . . . . .
C153 C 0.9074(3) 0.8472(3) -0.1710(2) 0.0665 1.0000 Uani . . . . . .
C154 C 0.7650(3) 0.8112(4) -0.0976(2) 0.1067 1.0000 Uani . . . . . .
C155 C 0.8436(4) 0.7194(3) -0.1574(3) 0.0889 1.0000 Uani . . . . . .
C156 C 1.0875(3) 0.62971(19) 0.38200(17) 0.0483 1.0000 Uani . . . . . .
C157 C 1.1910(4) 0.6460(3) 0.3627(3) 0.0847 1.0000 Uani . . . . . .
C158 C 1.0551(6) 0.6580(3) 0.4449(2) 0.1055 1.0000 Uani . . . . . .
C159 C 1.0846(3) 0.5383(2) 0.4058(2) 0.0545 1.0000 Uani . . . . . .
H41 H 0.4769 0.0541 0.1801 0.0294 1.0000 Uiso R . . . . .
H61 H 0.7538 0.0973 0.1603 0.0298 1.0000 Uiso R . . . . .
H131 H 0.7654 0.3321 0.4070 0.0300 1.0000 Uiso R . . . . .
H171 H 0.4877 0.2250 0.6038 0.0312 1.0000 Uiso R . . . . .
H191 H 0.2373 0.2893 0.4897 0.0350 1.0000 Uiso R . . . . .
H231 H 0.3875 0.4261 0.2251 0.0393 1.0000 Uiso R . . . . .
H251 H 0.4784 0.2206 0.1882 0.0375 1.0000 Uiso R . . . . .
H392 H 0.2129 0.1347 0.4286 0.0503 1.0000 Uiso R . . . . .
H391 H 0.1787 0.2151 0.3631 0.0499 1.0000 Uiso R . . . . .
H393 H 0.2345 0.1399 0.3474 0.0500 1.0000 Uiso R . . . . .
H412 H 0.5299 0.5012 0.3312 0.0761 1.0000 Uiso R . . . . .
H413 H 0.5254 0.4786 0.4167 0.0752 1.0000 Uiso R . . . . .
H411 H 0.4293 0.5039 0.3682 0.0761 1.0000 Uiso R . . . . .
H433 H 0.4650 0.0903 0.5037 0.0393 1.0000 Uiso R . . . . .
H431 H 0.5542 0.1065 0.5436 0.0388 1.0000 Uiso R . . . . .
H432 H 0.5680 0.0651 0.4824 0.0387 1.0000 Uiso R . . . . .
H451 H 0.7066 0.0502 0.0054 0.0465 1.0000 Uiso R . . . . .
H453 H 0.7333 0.1123 0.0412 0.0467 1.0000 Uiso R . . . . .
H452 H 0.7595 0.0195 0.0820 0.0466 1.0000 Uiso R . . . . .
H462 H 0.5814 -0.0351 0.0489 0.0444 1.0000 Uiso R . . . . .
H461 H 0.6114 -0.0648 0.1320 0.0450 1.0000 Uiso R . . . . .
H463 H 0.5095 -0.0204 0.1047 0.0451 1.0000 Uiso R . . . . .
H472 H 0.5411 0.1223 -0.0145 0.0532 1.0000 Uiso R . . . . .
H473 H 0.5655 0.1790 0.0278 0.0524 1.0000 Uiso R . . . . .
H471 H 0.4819 0.1273 0.0513 0.0519 1.0000 Uiso R . . . . .
H493 H 1.0177 0.2550 0.3048 0.0432 1.0000 Uiso R . . . . .
H491 H 0.9802 0.2124 0.3813 0.0428 1.0000 Uiso R . . . . .
H492 H 0.9563 0.1836 0.3163 0.0432 1.0000 Uiso R . . . . .
H501 H 0.9122 0.3532 0.2068 0.0524 1.0000 Uiso R . . . . .
H503 H 0.8055 0.3769 0.2203 0.0518 1.0000 Uiso R . . . . .
H502 H 0.8364 0.2945 0.2087 0.0511 1.0000 Uiso R . . . . .
H512 H 0.9575 0.3812 0.3174 0.0560 1.0000 Uiso R . . . . .
H511 H 0.9110 0.3423 0.3903 0.0553 1.0000 Uiso R . . . . .
H513 H 0.8507 0.4059 0.3270 0.0555 1.0000 Uiso R . . . . .
H532 H 0.3385 0.1025 0.7171 0.0859 0.839(9) Uiso R . P 1 1 .
H533 H 0.4105 0.1677 0.6988 0.0861 0.839(9) Uiso R . P 1 1 .
H531 H 0.4155 0.1037 0.6581 0.0866 0.839(9) Uiso R . P 1 1 .
H543 H 0.2139 0.2118 0.6991 0.1179 0.839(9) Uiso R . P 1 1 .
H541 H 0.2766 0.2823 0.6694 0.1180 0.839(9) Uiso R . P 1 1 .
H542 H 0.1893 0.2764 0.6233 0.1180 0.839(9) Uiso R . P 1 1 .
H551 H 0.2118 0.1065 0.6327 0.1018 0.839(9) Uiso R . P 1 1 .
H553 H 0.2813 0.1130 0.5685 0.1022 0.839(9) Uiso R . P 1 1 .
H552 H 0.1916 0.1789 0.5604 0.1018 0.839(9) Uiso R . P 1 1 .
H2532 H 0.3237 0.0780 0.6896 0.0890 0.161(9) Uiso R . P 1 2 .
H2531 H 0.4172 0.1193 0.6664 0.0890 0.161(9) Uiso R . P 1 2 .
H2533 H 0.3697 0.0797 0.6162 0.0890 0.161(9) Uiso R . P 1 2 .
H2542 H 0.2579 0.1946 0.7260 0.1280 0.161(9) Uiso R . P 1 2 .
H2543 H 0.3600 0.2367 0.7006 0.1280 0.161(9) Uiso R . P 1 2 .
H2541 H 0.2553 0.2826 0.6563 0.1280 0.161(9) Uiso R . P 1 2 .
H2553 H 0.1747 0.1457 0.6370 0.0899 0.161(9) Uiso R . P 1 2 .
H2551 H 0.1577 0.2355 0.5846 0.0900 0.161(9) Uiso R . P 1 2 .
H2552 H 0.2082 0.1679 0.5566 0.0900 0.161(9) Uiso R . P 1 2 .
H571 H 0.6528 0.3765 0.1185 0.0791 0.564(9) Uiso R . P 2 1 .
H573 H 0.6215 0.3635 0.1988 0.0790 0.564(9) Uiso R . P 2 1 .
H572 H 0.6292 0.2905 0.1676 0.0788 0.564(9) Uiso R . P 2 1 .
H582 H 0.5202 0.3786 0.0237 0.0701 0.564(9) Uiso R . P 2 1 .
H581 H 0.5184 0.2898 0.0767 0.0701 0.564(9) Uiso R . P 2 1 .
H583 H 0.4224 0.3485 0.0553 0.0705 0.564(9) Uiso R . P 2 1 .
H592 H 0.5252 0.4881 0.0680 0.0618 0.564(9) Uiso R . P 2 1 .
H593 H 0.4979 0.4820 0.1468 0.0621 0.564(9) Uiso R . P 2 1 .
H591 H 0.4175 0.4812 0.0913 0.0623 0.564(9) Uiso R . P 2 1 .
H2573 H 0.6033 0.4531 0.1250 0.0930 0.284(7) Uiso R . P 2 2 .
H2571 H 0.5499 0.4440 0.1966 0.0931 0.284(7) Uiso R . P 2 2 .
H2572 H 0.6189 0.3724 0.1898 0.0930 0.284(7) Uiso R . P 2 2 .
H2581 H 0.5569 0.3729 0.0443 0.0680 0.284(7) Uiso R . P 2 2 .
H2582 H 0.5748 0.2943 0.1129 0.0679 0.284(7) Uiso R . P 2 2 .
H2583 H 0.4749 0.3160 0.0700 0.0681 0.284(7) Uiso R . P 2 2 .
H2592 H 0.4520 0.4911 0.0486 0.0801 0.284(7) Uiso R . P 2 2 .
H2593 H 0.3998 0.4925 0.1190 0.0799 0.284(7) Uiso R . P 2 2 .
H2591 H 0.3662 0.4412 0.0738 0.0800 0.284(7) Uiso R . P 2 2 .
H4573 H 0.6037 0.3626 0.0717 0.0560 0.152(8) Uiso R . P 2 3 .
H4571 H 0.6158 0.3611 0.1515 0.0561 0.152(8) Uiso R . P 2 3 .
H4572 H 0.5886 0.2846 0.1358 0.0559 0.152(8) Uiso R . P 2 3 .
H4581 H 0.4509 0.3954 0.0109 0.0700 0.152(8) Uiso R . P 2 3 .
H4583 H 0.3530 0.3884 0.0550 0.0700 0.152(8) Uiso R . P 2 3 .
H4582 H 0.4257 0.3080 0.0627 0.0699 0.152(8) Uiso R . P 2 3 .
H4592 H 0.4875 0.4960 0.0565 0.0639 0.152(8) Uiso R . P 2 3 .
H4591 H 0.5184 0.4723 0.1514 0.0641 0.152(8) Uiso R . P 2 3 .
H4593 H 0.3938 0.4822 0.1224 0.0640 0.152(8) Uiso R . P 2 3 .
H1041 H 0.9916 0.9522 0.3212 0.0253 1.0000 Uiso R . . . . .
H1061 H 1.2789 0.9168 0.3351 0.0247 1.0000 Uiso R . . . . .
H1131 H 1.3543 0.6680 0.1033 0.0313 1.0000 Uiso R . . . . .
H1171 H 1.0527 0.7550 -0.0965 0.0309 1.0000 Uiso R . . . . .
H1191 H 0.8199 0.7009 0.0175 0.0351 1.0000 Uiso R . . . . .
H1231 H 0.9932 0.5790 0.2869 0.0396 1.0000 Uiso R . . . . .
H1251 H 1.0334 0.7862 0.3179 0.0323 1.0000 Uiso R . . . . .
H1393 H 0.7555 0.8671 0.0709 0.0612 1.0000 Uiso R . . . . .
H1391 H 0.7753 0.8687 0.1509 0.0608 1.0000 Uiso R . . . . .
H1392 H 0.7389 0.7915 0.1400 0.0605 1.0000 Uiso R . . . . .
H1411 H 1.1707 0.5115 0.1976 0.0731 1.0000 Uiso R . . . . .
H1413 H 1.1664 0.5186 0.1150 0.0736 1.0000 Uiso R . . . . .
H1412 H 1.0773 0.4976 0.1611 0.0726 1.0000 Uiso R . . . . .
H1432 H 0.9868 0.9012 -0.0020 0.0390 1.0000 Uiso R . . . . .
H1431 H 1.0759 0.9375 0.0167 0.0391 1.0000 Uiso R . . . . .
H1433 H 1.0834 0.8928 -0.0412 0.0387 1.0000 Uiso R . . . . .
H1452 H 1.2190 0.9530 0.4949 0.0392 1.0000 Uiso R . . . . .
H1453 H 1.2630 0.9880 0.4165 0.0385 1.0000 Uiso R . . . . .
H1451 H 1.2642 0.8942 0.4554 0.0386 1.0000 Uiso R . . . . .
H1463 H 1.0721 1.0373 0.4558 0.0381 1.0000 Uiso R . . . . .
H1461 H 1.0902 1.0721 0.3719 0.0392 1.0000 Uiso R . . . . .
H1462 H 1.0032 1.0259 0.3988 0.0385 1.0000 Uiso R . . . . .
H1471 H 1.0796 0.8807 0.5142 0.0460 1.0000 Uiso R . . . . .
H1473 H 1.1163 0.8258 0.4687 0.0455 1.0000 Uiso R . . . . .
H1472 H 1.0172 0.8782 0.4499 0.0457 1.0000 Uiso R . . . . .
H1492 H 1.5871 0.7467 0.2006 0.0430 1.0000 Uiso R . . . . .
H1491 H 1.5044 0.8209 0.1801 0.0430 1.0000 Uiso R . . . . .
H1493 H 1.5366 0.7808 0.1224 0.0424 1.0000 Uiso R . . . . .
H1502 H 1.4970 0.6636 0.3054 0.0440 1.0000 Uiso R . . . . .
H1503 H 1.4124 0.7320 0.2926 0.0427 1.0000 Uiso R . . . . .
H1501 H 1.3932 0.6469 0.2924 0.0438 1.0000 Uiso R . . . . .
H1513 H 1.5489 0.6134 0.2071 0.0545 1.0000 Uiso R . . . . .
H1511 H 1.5000 0.6475 0.1305 0.0542 1.0000 Uiso R . . . . .
H1512 H 1.4461 0.5955 0.1959 0.0548 1.0000 Uiso R . . . . .
H1531 H 0.8666 0.8743 -0.2124 0.0947 1.0000 Uiso R . . . . .
H1533 H 0.9179 0.8842 -0.1454 0.0954 1.0000 Uiso R . . . . .
H1532 H 0.9673 0.8282 -0.1857 0.0949 1.0000 Uiso R . . . . .
H1542 H 0.7280 0.8375 -0.1410 0.1628 1.0000 Uiso R . . . . .
H1541 H 0.7787 0.8480 -0.0733 0.1631 1.0000 Uiso R . . . . .
H1543 H 0.7380 0.7656 -0.0657 0.1630 1.0000 Uiso R . . . . .
H1552 H 0.8034 0.7459 -0.1995 0.1347 1.0000 Uiso R . . . . .
H1553 H 0.9046 0.6983 -0.1706 0.1355 1.0000 Uiso R . . . . .
H1551 H 0.8127 0.6769 -0.1246 0.1351 1.0000 Uiso R . . . . .
H1573 H 1.2324 0.6143 0.4029 0.1200 1.0000 Uiso R . . . . .
H1571 H 1.1948 0.7028 0.3518 0.1196 1.0000 Uiso R . . . . .
H1572 H 1.2051 0.6308 0.3202 0.1201 1.0000 Uiso R . . . . .
H1581 H 1.0917 0.6271 0.4882 0.1516 1.0000 Uiso R . . . . .
H1583 H 1.0647 0.7136 0.4335 0.1517 1.0000 Uiso R . . . . .
H1582 H 0.9884 0.6509 0.4515 0.1520 1.0000 Uiso R . . . . .
H1592 H 1.1230 0.5109 0.4497 0.0828 1.0000 Uiso R . . . . .
H1591 H 1.1088 0.5176 0.3682 0.0829 1.0000 Uiso R . . . . .
H1593 H 1.0189 0.5280 0.4131 0.0828 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.632(15)
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 . 1.794(3) yes
C1 . C25 . 1.394(3) yes
C1 . C26 . 1.400(4) yes
S2 . C3 . 1.774(2) yes
S2 . O30 . 1.4413(18) yes
S2 . O31 . 1.4348(17) yes
C3 . C4 . 1.389(3) yes
C3 . C8 . 1.396(3) yes
C4 . C5 . 1.403(3) yes
C4 . H41 . 0.936 no
C5 . C6 . 1.397(3) yes
C5 . C44 . 1.530(3) yes
C6 . C7 . 1.397(3) yes
C6 . H61 . 0.947 no
C7 . C8 . 1.374(3) yes
C7 . S29 . 1.761(2) yes
C8 . O9 . 1.360(3) yes
O9 . C10 . 1.384(3) yes
C10 . C11 . 1.408(3) yes
C10 . C28 . 1.392(3) yes
C11 . C12 . 1.433(3) yes
C11 . S29 . 1.795(2) yes
C12 . C13 . 1.396(3) yes
C12 . C48 . 1.551(3) yes
C13 . C14 . 1.396(3) yes
C13 . H131 . 0.932 no
C14 . S15 . 1.791(2) yes
C14 . C28 . 1.379(3) yes
S15 . C16 . 1.768(2) yes
S15 . O34 . 1.4386(18) yes
S15 . O35 . 1.4407(19) yes
C16 . C17 . 1.396(3) yes
C16 . C27 . 1.396(4) yes
C17 . C18 . 1.392(4) yes
C17 . H171 . 0.947 no
C18 . C19 . 1.401(4) yes
C18 . C52 . 1.534(3) yes
C19 . C20 . 1.391(4) yes
C19 . H191 . 0.945 no
C20 . S21 . 1.777(3) yes
C20 . C27 . 1.395(4) yes
S21 . C22 . 1.782(3) yes
S21 . O36 . 1.436(2) yes
S21 . O37 . 1.439(2) yes
C22 . C23 . 1.391(4) yes
C22 . C26 . 1.394(4) yes
C23 . C24 . 1.386(4) yes
C23 . H231 . 0.934 no
C24 . C25 . 1.390(4) yes
C24 . C56 . 1.584(8) yes
C24 . C25 . 1.390(4) yes
C24 . C256 . 1.489(12) yes
C24 . C25 . 1.390(4) yes
C24 . C456 . 1.52(2) yes
C25 . H251 . 0.941 no
C26 . O38 . 1.364(3) yes
C27 . O40 . 1.365(3) yes
C28 . O42 . 1.362(3) yes
S29 . O32 . 1.4397(19) yes
S29 . O33 . 1.4355(18) yes
O38 . C39 . 1.439(3) yes
C39 . H392 . 0.978 no
C39 . H391 . 0.973 no
C39 . H393 . 0.968 no
O40 . C41 . 1.452(4) yes
C41 . H412 . 0.975 no
C41 . H413 . 0.973 no
C41 . H411 . 0.966 no
O42 . C43 . 1.447(3) yes
C43 . H433 . 0.962 no
C43 . H431 . 0.975 no
C43 . H432 . 0.962 no
C44 . C45 . 1.533(3) yes
C44 . C46 . 1.535(4) yes
C44 . C47 . 1.535(4) yes
C45 . H451 . 0.971 no
C45 . H453 . 0.962 no
C45 . H452 . 0.977 no
C46 . H462 . 0.960 no
C46 . H461 . 0.981 no
C46 . H463 . 0.967 no
C47 . H472 . 0.958 no
C47 . H473 . 0.958 no
C47 . H471 . 0.961 no
C48 . C49 . 1.539(4) yes
C48 . C50 . 1.538(4) yes
C48 . C51 . 1.536(4) yes
C49 . H493 . 0.961 no
C49 . H491 . 0.981 no
C49 . H492 . 0.978 no
C50 . H501 . 0.962 no
C50 . H503 . 0.956 no
C50 . H502 . 0.959 no
C51 . H512 . 0.947 no
C51 . H511 . 0.966 no
C51 . H513 . 0.944 no
C52 . C53 . 1.526(4) yes
C52 . C54 . 1.524(4) yes
C52 . C55 . 1.530(4) yes
C52 . C253 . 1.538(5) yes
C52 . C254 . 1.536(5) yes
C52 . C255 . 1.539(5) yes
C53 . H532 . 0.964 no
C53 . H533 . 0.966 no
C53 . H531 . 0.977 no
C54 . H543 . 0.955 no
C54 . H541 . 0.951 no
C54 . H542 . 0.970 no
C55 . H551 . 0.966 no
C55 . H553 . 0.955 no
C55 . H552 . 0.980 no
C253 . H2532 . 0.962 no
C253 . H2531 . 0.963 no
C253 . H2533 . 0.961 no
C254 . H2542 . 1.025 no
C254 . H2543 . 1.023 no
C254 . H2541 . 1.031 no
C255 . H2553 . 0.967 no
C255 . H2551 . 0.966 no
C255 . H2552 . 0.965 no
C56 . C57 . 1.536(4) yes
C56 . C58 . 1.530(4) yes
C56 . C59 . 1.537(4) yes
C57 . H571 . 0.965 no
C57 . H573 . 0.975 no
C57 . H572 . 0.975 no
C58 . H582 . 0.966 no
C58 . H581 . 0.965 no
C58 . H583 . 0.968 no
C59 . H592 . 0.962 no
C59 . H593 . 0.967 no
C59 . H591 . 0.978 no
C256 . C257 . 1.537(5) yes
C256 . C258 . 1.537(5) yes
C256 . C259 . 1.541(5) yes
C257 . H2573 . 0.955 no
C257 . H2571 . 0.954 no
C257 . H2572 . 0.957 no
C258 . H2581 . 0.966 no
C258 . H2582 . 0.972 no
C258 . H2583 . 0.972 no
C259 . H2592 . 0.957 no
C259 . H2593 . 0.965 no
C259 . H2591 . 0.959 no
C456 . C457 . 1.538(5) yes
C456 . C458 . 1.540(5) yes
C456 . C459 . 1.539(5) yes
C457 . H4573 . 0.959 no
C457 . H4571 . 0.961 no
C457 . H4572 . 0.962 no
C458 . H4581 . 0.987 no
C458 . H4583 . 0.988 no
C458 . H4582 . 0.991 no
C459 . H4592 . 1.090 no
C459 . H4591 . 1.092 no
C459 . H4593 . 1.097 no
C101 . S102 . 1.797(3) yes
C101 . C125 . 1.401(4) yes
C101 . C126 . 1.397(4) yes
S102 . C103 . 1.777(2) yes
S102 . O130 . 1.4423(17) yes
S102 . O131 . 1.4335(17) yes
C103 . C104 . 1.386(3) yes
C103 . C108 . 1.389(3) yes
C104 . C105 . 1.404(3) yes
C104 . H1041 . 0.932 no
C105 . C106 . 1.392(3) yes
C105 . C144 . 1.530(3) yes
C106 . C107 . 1.386(3) yes
C106 . H1061 . 0.936 no
C107 . C108 . 1.389(3) yes
C107 . S129 . 1.756(2) yes
C108 . O109 . 1.366(3) yes
O109 . C110 . 1.381(3) yes
C110 . C111 . 1.406(3) yes
C110 . C128 . 1.397(3) yes
C111 . C112 . 1.427(3) yes
C111 . S129 . 1.801(2) yes
C112 . C113 . 1.392(4) yes
C112 . C148 . 1.544(3) yes
C113 . C114 . 1.391(3) yes
C113 . H1131 . 0.943 no
C114 . S115 . 1.792(3) yes
C114 . C128 . 1.374(3) yes
S115 . C116 . 1.775(2) yes
S115 . O134 . 1.440(2) yes
S115 . O135 . 1.432(2) yes
C116 . C117 . 1.393(3) yes
C116 . C127 . 1.390(4) yes
C117 . C118 . 1.394(4) yes
C117 . H1171 . 0.939 no
C118 . C119 . 1.394(4) yes
C118 . C152 . 1.537(4) yes
C119 . C120 . 1.386(4) yes
C119 . H1191 . 0.926 no
C120 . S121 . 1.766(3) yes
C120 . C127 . 1.393(4) yes
S121 . C122 . 1.784(3) yes
S121 . O136 . 1.432(2) yes
S121 . O137 . 1.444(2) yes
C122 . C123 . 1.387(4) yes
C122 . C126 . 1.392(4) yes
C123 . C124 . 1.387(4) yes
C123 . H1231 . 0.932 no
C124 . C125 . 1.389(4) yes
C124 . C156 . 1.534(4) yes
C125 . H1251 . 0.944 no
C126 . O138 . 1.365(3) yes
C127 . O140 . 1.367(3) yes
C128 . O142 . 1.360(3) yes
S129 . O132 . 1.4381(18) yes
S129 . O133 . 1.4268(18) yes
O138 . C139 . 1.440(3) yes
C139 . H1393 . 0.966 no
C139 . H1391 . 0.973 no
C139 . H1392 . 0.969 no
O140 . C141 . 1.458(4) yes
C141 . H1411 . 0.973 no
C141 . H1413 . 0.968 no
C141 . H1412 . 0.967 no
O142 . C143 . 1.446(3) yes
C143 . H1432 . 0.962 no
C143 . H1431 . 0.959 no
C143 . H1433 . 0.959 no
C144 . C145 . 1.533(3) yes
C144 . C146 . 1.532(3) yes
C144 . C147 . 1.537(3) yes
C145 . H1452 . 0.978 no
C145 . H1453 . 0.971 no
C145 . H1451 . 0.965 no
C146 . H1463 . 0.984 no
C146 . H1461 . 0.969 no
C146 . H1462 . 0.957 no
C147 . H1471 . 0.958 no
C147 . H1473 . 0.966 no
C147 . H1472 . 0.967 no
C148 . C149 . 1.539(3) yes
C148 . C150 . 1.543(3) yes
C148 . C151 . 1.538(4) yes
C149 . H1492 . 0.974 no
C149 . H1491 . 0.970 no
C149 . H1493 . 0.962 no
C150 . H1502 . 0.957 no
C150 . H1503 . 0.958 no
C150 . H1501 . 0.965 no
C151 . H1513 . 0.950 no
C151 . H1511 . 0.954 no
C151 . H1512 . 0.961 no
C152 . C153 . 1.513(5) yes
C152 . C154 . 1.517(4) yes
C152 . C155 . 1.529(6) yes
C153 . H1531 . 0.953 no
C153 . H1533 . 0.968 no
C153 . H1532 . 0.953 no
C154 . H1542 . 0.950 no
C154 . H1541 . 0.960 no
C154 . H1543 . 0.961 no
C155 . H1552 . 0.956 no
C155 . H1553 . 0.969 no
C155 . H1551 . 0.960 no
C156 . C157 . 1.540(6) yes
C156 . C158 . 1.525(5) yes
C156 . C159 . 1.534(4) yes
C157 . H1573 . 0.958 no
C157 . H1571 . 0.965 no
C157 . H1572 . 0.967 no
C158 . H1581 . 0.960 no
C158 . H1583 . 0.960 no
C158 . H1582 . 0.966 no
C159 . H1592 . 0.970 no
C159 . H1591 . 0.970 no
C159 . H1593 . 0.965 no
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 . 117.4(2) yes
S2 . C1 . C26 . 122.43(18) yes
C25 . C1 . C26 . 120.1(2) yes
C1 . S2 . C3 . 100.06(11) yes
C1 . S2 . O30 . 108.16(11) yes
C3 . S2 . O30 . 107.57(11) yes
C1 . S2 . O31 . 110.71(11) yes
C3 . S2 . O31 . 110.25(10) yes
O30 . S2 . O31 . 118.47(10) yes
S2 . C3 . C4 . 119.19(18) yes
S2 . C3 . C8 . 120.00(19) yes
C4 . C3 . C8 . 119.8(2) yes
C3 . C4 . C5 . 121.7(2) yes
C3 . C4 . H41 . 118.3 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 117.7(2) yes
C4 . C5 . C44 . 119.3(2) yes
C6 . C5 . C44 . 122.9(2) yes
C5 . C6 . C7 . 120.2(2) yes
C5 . C6 . H61 . 121.4 no
C7 . C6 . H61 . 118.4 no
C6 . C7 . C8 . 121.6(2) yes
C6 . C7 . S29 . 121.25(17) yes
C8 . C7 . S29 . 117.13(19) yes
C3 . C8 . C7 . 119.0(2) yes
C3 . C8 . O9 . 118.4(2) yes
C7 . C8 . O9 . 122.6(2) yes
C8 . O9 . C10 . 120.41(18) yes
O9 . C10 . C11 . 124.9(2) yes
O9 . C10 . C28 . 111.95(19) yes
C11 . C10 . C28 . 123.1(2) yes
C10 . C11 . C12 . 119.3(2) yes
C10 . C11 . S29 . 112.16(18) yes
C12 . C11 . S29 . 127.80(17) yes
C11 . C12 . C13 . 116.0(2) yes
C11 . C12 . C48 . 125.7(2) yes
C13 . C12 . C48 . 118.3(2) yes
C12 . C13 . C14 . 123.2(2) yes
C12 . C13 . H131 . 118.3 no
C14 . C13 . H131 . 118.4 no
C13 . C14 . S15 . 116.88(19) yes
C13 . C14 . C28 . 121.0(2) yes
S15 . C14 . C28 . 121.78(18) yes
C14 . S15 . C16 . 105.96(11) yes
C14 . S15 . O34 . 106.63(11) yes
C16 . S15 . O34 . 107.00(11) yes
C14 . S15 . O35 . 107.56(11) yes
C16 . S15 . O35 . 110.35(11) yes
O34 . S15 . O35 . 118.61(11) yes
S15 . C16 . C17 . 118.60(19) yes
S15 . C16 . C27 . 118.92(18) yes
C17 . C16 . C27 . 121.7(2) yes
C16 . C17 . C18 . 121.0(2) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 119.6 no
C17 . C18 . C19 . 117.1(2) yes
C17 . C18 . C52 . 122.8(2) yes
C19 . C18 . C52 . 120.0(2) yes
C18 . C19 . C20 . 121.9(2) yes
C18 . C19 . H191 . 119.2 no
C20 . C19 . H191 . 118.9 no
C19 . C20 . S21 . 118.1(2) yes
C19 . C20 . C27 . 120.8(2) yes
S21 . C20 . C27 . 120.1(2) yes
C20 . S21 . C22 . 102.28(12) yes
C20 . S21 . O36 . 110.34(13) yes
C22 . S21 . O36 . 107.41(13) yes
C20 . S21 . O37 . 107.75(12) yes
C22 . S21 . O37 . 109.27(13) yes
O36 . S21 . O37 . 118.57(12) yes
S21 . C22 . C23 . 117.8(2) yes
S21 . C22 . C26 . 119.80(19) yes
C23 . C22 . C26 . 122.4(3) yes
C22 . C23 . C24 . 120.6(3) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 117.4(2) yes
C23 . C24 . C56 . 126.0(3) yes
C25 . C24 . C56 . 116.1(3) yes
C23 . C24 . C25 . 117.4(2) yes
C23 . C24 . C256 . 113.7(5) yes
C25 . C24 . C256 . 128.7(5) yes
C23 . C24 . C25 . 117.4(2) yes
C23 . C24 . C456 . 123.4(7) yes
C25 . C24 . C456 . 118.0(8) yes
C1 . C25 . C24 . 122.4(3) yes
C1 . C25 . H251 . 118.5 no
C24 . C25 . H251 . 119.1 no
C1 . C26 . C22 . 117.0(2) yes
C1 . C26 . O38 . 123.2(2) yes
C22 . C26 . O38 . 119.7(2) yes
C16 . C27 . C20 . 117.4(2) yes
C16 . C27 . O40 . 120.3(2) yes
C20 . C27 . O40 . 121.9(2) yes
C10 . C28 . C14 . 117.1(2) yes
C10 . C28 . O42 . 120.4(2) yes
C14 . C28 . O42 . 122.3(2) yes
C11 . S29 . C7 . 101.06(11) yes
C11 . S29 . O32 . 104.40(11) yes
C7 . S29 . O32 . 108.70(11) yes
C11 . S29 . O33 . 115.12(12) yes
C7 . S29 . O33 . 107.21(11) yes
O32 . S29 . O33 . 118.82(11) yes
C26 . O38 . C39 . 115.41(19) yes
O38 . C39 . H392 . 109.3 no
O38 . C39 . H391 . 107.5 no
H392 . C39 . H391 . 110.2 no
O38 . C39 . H393 . 110.2 no
H392 . C39 . H393 . 109.9 no
H391 . C39 . H393 . 109.7 no
C27 . O40 . C41 . 113.8(2) yes
O40 . C41 . H412 . 107.9 no
O40 . C41 . H413 . 108.2 no
H412 . C41 . H413 . 109.8 no
O40 . C41 . H411 . 110.0 no
H412 . C41 . H411 . 110.3 no
H413 . C41 . H411 . 110.6 no
C28 . O42 . C43 . 116.70(17) yes
O42 . C43 . H433 . 108.8 no
O42 . C43 . H431 . 108.6 no
H433 . C43 . H431 . 110.0 no
O42 . C43 . H432 . 109.0 no
H433 . C43 . H432 . 109.1 no
H431 . C43 . H432 . 111.4 no
C5 . C44 . C45 . 111.7(2) yes
C5 . C44 . C46 . 109.3(2) yes
C45 . C44 . C46 . 109.3(2) yes
C5 . C44 . C47 . 108.7(2) yes
C45 . C44 . C47 . 108.4(2) yes
C46 . C44 . C47 . 109.5(2) yes
C44 . C45 . H451 . 108.5 no
C44 . C45 . H453 . 110.3 no
H451 . C45 . H453 . 108.0 no
C44 . C45 . H452 . 112.9 no
H451 . C45 . H452 . 108.3 no
H453 . C45 . H452 . 108.7 no
C44 . C46 . H462 . 111.8 no
C44 . C46 . H461 . 110.3 no
H462 . C46 . H461 . 109.3 no
C44 . C46 . H463 . 110.9 no
H462 . C46 . H463 . 107.4 no
H461 . C46 . H463 . 106.9 no
C44 . C47 . H472 . 111.3 no
C44 . C47 . H473 . 110.5 no
H472 . C47 . H473 . 109.1 no
C44 . C47 . H471 . 109.9 no
H472 . C47 . H471 . 108.3 no
H473 . C47 . H471 . 107.7 no
C12 . C48 . C49 . 111.1(2) yes
C12 . C48 . C50 . 109.3(2) yes
C49 . C48 . C50 . 112.3(2) yes
C12 . C48 . C51 . 111.5(2) yes
C49 . C48 . C51 . 106.0(2) yes
C50 . C48 . C51 . 106.6(2) yes
C48 . C49 . H493 . 109.6 no
C48 . C49 . H491 . 111.3 no
H493 . C49 . H491 . 107.0 no
C48 . C49 . H492 . 114.4 no
H493 . C49 . H492 . 107.8 no
H491 . C49 . H492 . 106.5 no
C48 . C50 . H501 . 108.9 no
C48 . C50 . H503 . 109.3 no
H501 . C50 . H503 . 109.0 no
C48 . C50 . H502 . 111.3 no
H501 . C50 . H502 . 108.9 no
H503 . C50 . H502 . 109.3 no
C48 . C51 . H512 . 108.9 no
C48 . C51 . H511 . 109.8 no
H512 . C51 . H511 . 107.9 no
C48 . C51 . H513 . 111.5 no
H512 . C51 . H513 . 110.0 no
H511 . C51 . H513 . 108.7 no
C18 . C52 . C53 . 111.7(2) yes
C18 . C52 . C54 . 108.0(3) yes
C53 . C52 . C54 . 107.2(4) yes
C18 . C52 . C55 . 110.2(3) yes
C53 . C52 . C55 . 108.1(3) yes
C54 . C52 . C55 . 111.6(4) yes
C18 . C52 . C253 . 111.3(8) yes
C18 . C52 . C254 . 109.2(10) yes
C253 . C52 . C254 . 108.3(9) yes
C18 . C52 . C255 . 111.4(8) yes
C253 . C52 . C255 . 108.3(8) yes
C254 . C52 . C255 . 108.2(8) yes
C52 . C53 . H532 . 109.6 no
C52 . C53 . H533 . 109.8 no
H532 . C53 . H533 . 109.3 no
C52 . C53 . H531 . 110.2 no
H532 . C53 . H531 . 109.1 no
H533 . C53 . H531 . 108.9 no
C52 . C54 . H543 . 109.2 no
C52 . C54 . H541 . 111.8 no
H543 . C54 . H541 . 110.1 no
C52 . C54 . H542 . 108.2 no
H543 . C54 . H542 . 108.4 no
H541 . C54 . H542 . 108.9 no
C52 . C55 . H551 . 109.8 no
C52 . C55 . H553 . 110.3 no
H551 . C55 . H553 . 110.1 no
C52 . C55 . H552 . 108.3 no
H551 . C55 . H552 . 107.5 no
H553 . C55 . H552 . 110.8 no
C52 . C253 . H2532 . 107.2 no
C52 . C253 . H2531 . 102.3 no
H2532 . C253 . H2531 . 109.5 no
C52 . C253 . H2533 . 118.6 no
H2532 . C253 . H2533 . 109.4 no
H2531 . C253 . H2533 . 109.5 no
C52 . C254 . H2542 . 112.4 no
C52 . C254 . H2543 . 111.8 no
H2542 . C254 . H2543 . 111.6 no
C52 . C254 . H2541 . 97.6 no
H2542 . C254 . H2541 . 111.5 no
H2543 . C254 . H2541 . 111.3 no
C52 . C255 . H2553 . 108.0 no
C52 . C255 . H2551 . 114.7 no
H2553 . C255 . H2551 . 109.5 no
C52 . C255 . H2552 . 105.7 no
H2553 . C255 . H2552 . 109.6 no
H2551 . C255 . H2552 . 109.2 no
C24 . C56 . C57 . 109.2(5) yes
C24 . C56 . C58 . 111.7(5) yes
C57 . C56 . C58 . 109.1(5) yes
C24 . C56 . C59 . 109.7(6) yes
C57 . C56 . C59 . 108.9(5) yes
C58 . C56 . C59 . 108.2(5) yes
C56 . C57 . H571 . 110.2 no
C56 . C57 . H573 . 108.5 no
H571 . C57 . H573 . 109.2 no
C56 . C57 . H572 . 110.1 no
H571 . C57 . H572 . 109.3 no
H573 . C57 . H572 . 109.4 no
C56 . C58 . H582 . 109.7 no
C56 . C58 . H581 . 108.1 no
H582 . C58 . H581 . 109.6 no
C56 . C58 . H583 . 109.9 no
H582 . C58 . H583 . 110.0 no
H581 . C58 . H583 . 109.5 no
C56 . C59 . H592 . 109.4 no
C56 . C59 . H593 . 109.1 no
H592 . C59 . H593 . 108.1 no
C56 . C59 . H591 . 111.6 no
H592 . C59 . H591 . 110.2 no
H593 . C59 . H591 . 108.4 no
C24 . C256 . C257 . 109.6(8) yes
C24 . C256 . C258 . 107.4(8) yes
C257 . C256 . C258 . 109.9(8) yes
C24 . C256 . C259 . 111.7(8) yes
C257 . C256 . C259 . 108.9(8) yes
C258 . C256 . C259 . 109.2(8) yes
C256 . C257 . H2573 . 109.5 no
C256 . C257 . H2571 . 109.5 no
H2573 . C257 . H2571 . 109.6 no
C256 . C257 . H2572 . 110.1 no
H2573 . C257 . H2572 . 109.8 no
H2571 . C257 . H2572 . 108.5 no
C256 . C258 . H2581 . 109.4 no
C256 . C258 . H2582 . 109.0 no
H2581 . C258 . H2582 . 109.5 no
C256 . C258 . H2583 . 109.2 no
H2581 . C258 . H2583 . 110.3 no
H2582 . C258 . H2583 . 109.4 no
C256 . C259 . H2592 . 109.8 no
C256 . C259 . H2593 . 110.0 no
H2592 . C259 . H2593 . 109.2 no
C256 . C259 . H2591 . 109.6 no
H2592 . C259 . H2591 . 109.2 no
H2593 . C259 . H2591 . 109.1 no
C24 . C456 . C457 . 105.5(13) yes
C24 . C456 . C458 . 116.6(15) yes
C457 . C456 . C458 . 109.0(9) yes
C24 . C456 . C459 . 107.5(20) yes
C457 . C456 . C459 . 109.1(9) yes
C458 . C456 . C459 . 108.9(9) yes
C456 . C457 . H4573 . 109.8 no
C456 . C457 . H4571 . 107.7 no
H4573 . C457 . H4571 . 109.3 no
C456 . C457 . H4572 . 111.3 no
H4573 . C457 . H4572 . 109.3 no
H4571 . C457 . H4572 . 109.4 no
C456 . C458 . H4581 . 108.6 no
C456 . C458 . H4583 . 110.0 no
H4581 . C458 . H4583 . 110.3 no
C456 . C458 . H4582 . 107.2 no
H4581 . C458 . H4582 . 110.5 no
H4583 . C458 . H4582 . 110.1 no
C456 . C459 . H4592 . 105.7 no
C456 . C459 . H4591 . 107.8 no
H4592 . C459 . H4591 . 112.2 no
C456 . C459 . H4593 . 104.9 no
H4592 . C459 . H4593 . 113.0 no
H4591 . C459 . H4593 . 112.6 no
S102 . C101 . C125 . 117.98(19) yes
S102 . C101 . C126 . 122.2(2) yes
C125 . C101 . C126 . 119.7(2) yes
C101 . S102 . C103 . 100.80(11) yes
C101 . S102 . O130 . 107.74(11) yes
C103 . S102 . O130 . 107.36(11) yes
C101 . S102 . O131 . 110.80(11) yes
C103 . S102 . O131 . 110.28(10) yes
O130 . S102 . O131 . 118.36(11) yes
S102 . C103 . C104 . 119.18(17) yes
S102 . C103 . C108 . 119.71(18) yes
C104 . C103 . C108 . 120.0(2) yes
C103 . C104 . C105 . 121.4(2) yes
C103 . C104 . H1041 . 119.0 no
C105 . C104 . H1041 . 119.5 no
C104 . C105 . C106 . 117.9(2) yes
C104 . C105 . C144 . 119.07(19) yes
C106 . C105 . C144 . 122.9(2) yes
C105 . C106 . C107 . 120.4(2) yes
C105 . C106 . H1061 . 120.2 no
C107 . C106 . H1061 . 119.4 no
C106 . C107 . C108 . 121.4(2) yes
C106 . C107 . S129 . 122.62(18) yes
C108 . C107 . S129 . 115.96(18) yes
C107 . C108 . C103 . 118.8(2) yes
C107 . C108 . O109 . 122.01(19) yes
C103 . C108 . O109 . 119.2(2) yes
C108 . O109 . C110 . 119.80(18) yes
O109 . C110 . C111 . 124.3(2) yes
O109 . C110 . C128 . 112.70(19) yes
C111 . C110 . C128 . 123.0(2) yes
C110 . C111 . C112 . 119.2(2) yes
C110 . C111 . S129 . 111.26(17) yes
C112 . C111 . S129 . 128.76(17) yes
C111 . C112 . C113 . 116.2(2) yes
C111 . C112 . C148 . 125.4(2) yes
C113 . C112 . C148 . 118.3(2) yes
C112 . C113 . C114 . 122.9(2) yes
C112 . C113 . H1131 . 120.1 no
C114 . C113 . H1131 . 117.0 no
C113 . C114 . S115 . 116.34(19) yes
C113 . C114 . C128 . 121.6(2) yes
S115 . C114 . C128 . 121.83(19) yes
C114 . S115 . C116 . 106.12(11) yes
C114 . S115 . O134 . 106.81(12) yes
C116 . S115 . O134 . 107.11(12) yes
C114 . S115 . O135 . 107.27(12) yes
C116 . S115 . O135 . 110.61(12) yes
O134 . S115 . O135 . 118.25(12) yes
S115 . C116 . C117 . 117.96(19) yes
S115 . C116 . C127 . 119.39(19) yes
C117 . C116 . C127 . 122.2(2) yes
C116 . C117 . C118 . 120.8(2) yes
C116 . C117 . H1171 . 120.8 no
C118 . C117 . H1171 . 118.4 no
C117 . C118 . C119 . 117.0(2) yes
C117 . C118 . C152 . 122.4(2) yes
C119 . C118 . C152 . 120.6(2) yes
C118 . C119 . C120 . 121.9(2) yes
C118 . C119 . H1191 . 118.8 no
C120 . C119 . H1191 . 119.3 no
C119 . C120 . S121 . 118.5(2) yes
C119 . C120 . C127 . 121.3(2) yes
S121 . C120 . C127 . 119.7(2) yes
C120 . S121 . C122 . 102.79(12) yes
C120 . S121 . O136 . 110.11(13) yes
C122 . S121 . O136 . 107.98(14) yes
C120 . S121 . O137 . 107.82(13) yes
C122 . S121 . O137 . 108.97(13) yes
O136 . S121 . O137 . 118.08(14) yes
S121 . C122 . C123 . 116.9(2) yes
S121 . C122 . C126 . 119.7(2) yes
C123 . C122 . C126 . 123.3(2) yes
C122 . C123 . C124 . 120.2(3) yes
C122 . C123 . H1231 . 119.2 no
C124 . C123 . H1231 . 120.6 no
C123 . C124 . C125 . 117.1(3) yes
C123 . C124 . C156 . 122.2(3) yes
C125 . C124 . C156 . 120.5(3) yes
C101 . C125 . C124 . 122.9(2) yes
C101 . C125 . H1251 . 118.8 no
C124 . C125 . H1251 . 118.2 no
C101 . C126 . C122 . 116.7(2) yes
C101 . C126 . O138 . 123.7(2) yes
C122 . C126 . O138 . 119.5(2) yes
C120 . C127 . C116 . 116.6(2) yes
C120 . C127 . O140 . 121.8(2) yes
C116 . C127 . O140 . 120.8(2) yes
C110 . C128 . C114 . 116.7(2) yes
C110 . C128 . O142 . 120.6(2) yes
C114 . C128 . O142 . 122.5(2) yes
C111 . S129 . C107 . 99.99(11) yes
C111 . S129 . O132 . 104.36(11) yes
C107 . S129 . O132 . 109.19(10) yes
C111 . S129 . O133 . 115.64(11) yes
C107 . S129 . O133 . 107.64(11) yes
O132 . S129 . O133 . 118.39(11) yes
C126 . O138 . C139 . 115.7(2) yes
O138 . C139 . H1393 . 107.9 no
O138 . C139 . H1391 . 108.9 no
H1393 . C139 . H1391 . 111.5 no
O138 . C139 . H1392 . 107.1 no
H1393 . C139 . H1392 . 111.6 no
H1391 . C139 . H1392 . 109.6 no
C127 . O140 . C141 . 115.6(2) yes
O140 . C141 . H1411 . 109.2 no
O140 . C141 . H1413 . 111.4 no
H1411 . C141 . H1413 . 109.2 no
O140 . C141 . H1412 . 111.1 no
H1411 . C141 . H1412 . 109.2 no
H1413 . C141 . H1412 . 106.6 no
C128 . O142 . C143 . 116.90(18) yes
O142 . C143 . H1432 . 104.2 no
O142 . C143 . H1431 . 110.7 no
H1432 . C143 . H1431 . 109.7 no
O142 . C143 . H1433 . 110.9 no
H1432 . C143 . H1433 . 110.4 no
H1431 . C143 . H1433 . 110.8 no
C105 . C144 . C145 . 111.92(18) yes
C105 . C144 . C146 . 109.46(19) yes
C145 . C144 . C146 . 109.3(2) yes
C105 . C144 . C147 . 108.8(2) yes
C145 . C144 . C147 . 107.9(2) yes
C146 . C144 . C147 . 109.40(19) yes
C144 . C145 . H1452 . 107.2 no
C144 . C145 . H1453 . 111.7 no
H1452 . C145 . H1453 . 111.2 no
C144 . C145 . H1451 . 109.2 no
H1452 . C145 . H1451 . 107.8 no
H1453 . C145 . H1451 . 109.7 no
C144 . C146 . H1463 . 110.1 no
C144 . C146 . H1461 . 112.2 no
H1463 . C146 . H1461 . 108.7 no
C144 . C146 . H1462 . 112.0 no
H1463 . C146 . H1462 . 107.0 no
H1461 . C146 . H1462 . 106.7 no
C144 . C147 . H1471 . 110.5 no
C144 . C147 . H1473 . 111.1 no
H1471 . C147 . H1473 . 109.2 no
C144 . C147 . H1472 . 110.4 no
H1471 . C147 . H1472 . 107.6 no
H1473 . C147 . H1472 . 107.9 no
C112 . C148 . C149 . 111.7(2) yes
C112 . C148 . C150 . 109.36(19) yes
C149 . C148 . C150 . 111.8(2) yes
C112 . C148 . C151 . 111.3(2) yes
C149 . C148 . C151 . 106.3(2) yes
C150 . C148 . C151 . 106.3(2) yes
C148 . C149 . H1492 . 110.1 no
C148 . C149 . H1491 . 109.1 no
H1492 . C149 . H1491 . 110.9 no
C148 . C149 . H1493 . 108.3 no
H1492 . C149 . H1493 . 110.5 no
H1491 . C149 . H1493 . 108.0 no
C148 . C150 . H1502 . 111.1 no
C148 . C150 . H1503 . 110.1 no
H1502 . C150 . H1503 . 109.1 no
C148 . C150 . H1501 . 109.0 no
H1502 . C150 . H1501 . 108.9 no
H1503 . C150 . H1501 . 108.6 no
C148 . C151 . H1513 . 109.0 no
C148 . C151 . H1511 . 109.8 no
H1513 . C151 . H1511 . 109.6 no
C148 . C151 . H1512 . 110.4 no
H1513 . C151 . H1512 . 108.5 no
H1511 . C151 . H1512 . 109.5 no
C118 . C152 . C153 . 112.0(2) yes
C118 . C152 . C154 . 110.9(3) yes
C153 . C152 . C154 . 110.2(4) yes
C118 . C152 . C155 . 107.8(3) yes
C153 . C152 . C155 . 108.0(3) yes
C154 . C152 . C155 . 107.9(4) yes
C152 . C153 . H1531 . 110.6 no
C152 . C153 . H1533 . 106.5 no
H1531 . C153 . H1533 . 109.7 no
C152 . C153 . H1532 . 111.4 no
H1531 . C153 . H1532 . 109.6 no
H1533 . C153 . H1532 . 108.9 no
C152 . C154 . H1542 . 107.1 no
C152 . C154 . H1541 . 105.5 no
H1542 . C154 . H1541 . 111.9 no
C152 . C154 . H1543 . 106.7 no
H1542 . C154 . H1543 . 113.3 no
H1541 . C154 . H1543 . 111.6 no
C152 . C155 . H1552 . 109.8 no
C152 . C155 . H1553 . 108.5 no
H1552 . C155 . H1553 . 110.2 no
C152 . C155 . H1551 . 108.0 no
H1552 . C155 . H1551 . 109.7 no
H1553 . C155 . H1551 . 110.5 no
C124 . C156 . C157 . 107.6(3) yes
C124 . C156 . C158 . 110.2(3) yes
C157 . C156 . C158 . 111.5(4) yes
C124 . C156 . C159 . 112.2(3) yes
C157 . C156 . C159 . 107.8(3) yes
C158 . C156 . C159 . 107.7(3) yes
C156 . C157 . H1573 . 108.5 no
C156 . C157 . H1571 . 108.4 no
H1573 . C157 . H1571 . 111.5 no
C156 . C157 . H1572 . 107.2 no
H1573 . C157 . H1572 . 111.3 no
H1571 . C157 . H1572 . 109.7 no
C156 . C158 . H1581 . 110.5 no
C156 . C158 . H1583 . 108.8 no
H1581 . C158 . H1583 . 108.8 no
C156 . C158 . H1582 . 107.6 no
H1581 . C158 . H1582 . 110.1 no
H1583 . C158 . H1582 . 111.0 no
C156 . C159 . H1592 . 111.3 no
C156 . C159 . H1591 . 110.0 no
H1592 . C159 . H1591 . 108.3 no
C156 . C159 . H1593 . 108.3 no
H1592 . C159 . H1593 . 110.6 no
H1591 . C159 . H1593 . 108.3 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
C39 . H391 . O37 . 126 0.97 2.51 3.179(7) yes
C41 . H413 . O35 . 126 0.97 2.46 3.132(7) yes
C41 . H411 . O36 . 125 0.97 2.45 3.102(7) yes
C46 . H463 . O132 1_445 171 0.97 2.56 3.516(7) yes
C49 . H492 . O33 . 134 0.98 2.33 3.083(7) yes
C50 . H502 . O33 . 138 0.96 2.29 3.066(7) yes
C255 . H2553 . O130 2_666 161 0.97 2.44 3.366(7) yes
C139 . H1392 . O137 . 126 0.97 2.52 3.188(7) yes
C141 . H1413 . O135 . 125 0.97 2.53 3.181(7) yes
C141 . H1412 . O136 . 125 0.97 2.47 3.129(7) yes
C146 . H1462 . O32 1_565 167 0.96 2.53 3.474(7) yes
C149 . H1491 . O133 . 139 0.97 2.31 3.103(7) yes
C150 . H1503 . O133 . 141 0.96 2.24 3.045(7) yes
C154 . H1542 . O30 2_665 169 0.95 2.49 3.432(7) yes


# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 171020) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 544 75 ' '
2 0.076 0.246 0.472 17 -1 ' '
3 0.164 0.053 0.037 20 0 ' '
4 0.340 0.034 0.520 11 0 ' '
5 0.348 0.098 0.017 8 0 ' '
6 0.653 0.903 0.983 8 0 ' '
7 0.660 0.966 0.480 10 0 ' '
8 0.837 0.947 0.963 20 0 ' '
9 0.924 0.754 0.528 18 -1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12a
_database_code_depnum_ccdc_archive 'CCDC 2227444'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;

_cell_length_a                   11.7275(7)
_cell_length_b                   35.321(2)
_cell_length_c                   12.2803(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.3240(19)
_cell_angle_gamma                90
_cell_volume                     4987.7(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a '
_symmetry_space_group_name_Hall  '-P 2yab '
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

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'


_cell_formula_units_Z            4

_chemical_formula_sum            'C49 H64 O10 S4'
_chemical_formula_moiety         'C43 H52 O10 S4, C6 H12'
_chemical_compound_source        .
_chemical_formula_weight         941.31


_cell_measurement_reflns_used    552
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25
_cell_measurement_temperature    293

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.168
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_max          0.418

_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008.019
_exptl_absorpt_coefficient_mu    0.245

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_reflns_number            109378
_diffrn_reflns_av_unetI/netI     0.063
_reflns_number_total             10269
_diffrn_reflns_av_R_equivalents  0.045


_diffrn_reflns_theta_min         1.862
_diffrn_reflns_theta_max         26.436
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        26.436
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              44
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   2.21
_oxford_diffrn_Wilson_scale      90.75

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.39
_refine_diff_density_max         0.38

_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     255
_refine_ls_number_parameters     710
_refine_ls_number_reflns         10265
_oxford_refine_ls_R_factor_ref   0.0512
_refine_ls_wR_factor_ref         0.1040
_refine_ls_goodness_of_fit_ref   1.0300
_refine_ls_shift/su_max          0.0008152
_refine_ls_shift/su_mean         0.0000464

_oxford_reflns_number_all        10265
_refine_ls_R_factor_all          0.0512
_refine_ls_wR_factor_all         0.1040

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8724
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_gt          0.0981


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 4.45P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;


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 0.51315(16) 0.33875(5) 0.16164(15) 0.0228 1.0000 Uani . . . . . .
S2 S 0.62242(4) 0.362026(13) 0.26060(4) 0.0231 1.0000 Uani . . . . . .
C3 C 0.57786(16) 0.35200(5) 0.38737(15) 0.0237 1.0000 Uani . . . . . .
C4 C 0.64117(17) 0.32569(6) 0.45985(15) 0.0267 1.0000 Uani . . . . . .
C5 C 0.60393(18) 0.31429(6) 0.55577(16) 0.0288 1.0000 Uani . . . . . .
C6 C 0.50256(18) 0.33030(6) 0.57689(15) 0.0307 1.0000 Uani . . . . . .
C7 C 0.44125(17) 0.35768(6) 0.50691(15) 0.0277 1.0000 Uani . . . . . .
C8 C 0.47824(16) 0.36825(5) 0.41127(14) 0.0235 1.0000 Uani . . . . . .
O9 O 0.41998(11) 0.39520(4) 0.34075(11) 0.0264 1.0000 Uani . . . . . .
C10 C 0.29927(16) 0.39556(5) 0.32347(15) 0.0232 1.0000 Uani . . . . . .
C11 C 0.23803(17) 0.38914(5) 0.40768(15) 0.0251 1.0000 Uani . . . . . .
C12 C 0.11540(17) 0.39080(5) 0.38519(15) 0.0257 1.0000 Uani . . . . . .
C13 C 0.06171(17) 0.39876(6) 0.27580(15) 0.0269 1.0000 Uani . . . . . .
C14 C 0.12372(16) 0.40609(5) 0.19222(15) 0.0249 1.0000 Uani . . . . . .
S15 S 0.03534(4) 0.421749(16) 0.06431(4) 0.0303 1.0000 Uani . . . . . .
C16 C 0.12286(16) 0.41986(6) -0.03856(15) 0.0256 1.0000 Uani . . . . . .
C17 C 0.15487(17) 0.45409(6) -0.07933(15) 0.0266 1.0000 Uani . . . . . .
C18 C 0.23795(17) 0.45570(5) -0.14680(15) 0.0261 1.0000 Uani . . . . . .
C19 C 0.29014(17) 0.42190(5) -0.16782(15) 0.0260 1.0000 Uani . . . . . .
C20 C 0.25517(17) 0.38748(5) -0.12974(14) 0.0254 1.0000 Uani . . . . . .
S21 S 0.33384(5) 0.346328(14) -0.15287(4) 0.0305 1.0000 Uani . . . . . .
C22 C 0.39312(18) 0.33045(5) -0.01630(15) 0.0266 1.0000 Uani . . . . . .
C23 C 0.34846(18) 0.29729(5) 0.01843(16) 0.0294 1.0000 Uani . . . . . .
C24 C 0.38695(18) 0.28359(5) 0.12528(16) 0.0288 1.0000 Uani . . . . . .
C25 C 0.46937(17) 0.30508(5) 0.19518(16) 0.0268 1.0000 Uani . . . . . .
C26 C 0.47691(17) 0.35195(5) 0.05338(15) 0.0238 1.0000 Uani . . . . . .
C27 C 0.16882(17) 0.38565(5) -0.06717(15) 0.0264 1.0000 Uani . . . . . .
C28 C 0.24446(16) 0.40473(5) 0.21500(15) 0.0227 1.0000 Uani . . . . . .
O29 O 0.51600(13) 0.38493(4) 0.01573(11) 0.0299 1.0000 Uani . . . . . .
C30 C 0.6285(2) 0.38230(7) -0.01528(19) 0.0423 1.0000 Uani . . . . . .
O31 O 0.13973(13) 0.35205(4) -0.02452(12) 0.0354 1.0000 Uani . . . . . .
C32 C 0.0407(2) 0.33333(8) -0.0926(2) 0.0568 1.0000 Uani . . . . . .
O33 O 0.30973(11) 0.41073(4) 0.13619(10) 0.0263 1.0000 Uani . . . . . .
C34 C 0.37364(19) 0.44575(6) 0.14721(18) 0.0333 1.0000 Uani . . . . . .
O35 O 0.62184(12) 0.40196(4) 0.24273(11) 0.0304 1.0000 Uani . . . . . .
O36 O 0.72833(12) 0.34134(4) 0.26138(12) 0.0326 1.0000 Uani . . . . . .
S37 S 0.32089(5) 0.380848(18) 0.54304(4) 0.0361 1.0000 Uani . . . . . .
O38 O 0.01101(14) 0.46108(5) 0.07926(13) 0.0446 1.0000 Uani . . . . . .
O39 O -0.06088(13) 0.39603(6) 0.03754(13) 0.0475 1.0000 Uani . . . . . .
O40 O 0.42665(14) 0.35771(4) -0.20657(11) 0.0378 1.0000 Uani . . . . . .
O41 O 0.25446(16) 0.31770(4) -0.20542(12) 0.0439 1.0000 Uani . . . . . .
C42 C 0.67282(18) 0.28518(6) 0.63535(17) 0.0396 1.0000 Uani D U . . . .
C43 C 0.7699(11) 0.2657(4) 0.5886(11) 0.0531 0.322(12) Uani D U P 1 1 .
C44 C 0.5828(7) 0.2549(3) 0.6522(14) 0.0561 0.322(12) Uani D U P 1 1 .
C45 C 0.7201(14) 0.3050(3) 0.7459(7) 0.0666 0.322(12) Uani D U P 1 1 .
C143 C 0.7290(13) 0.2550(3) 0.5726(8) 0.0413 0.402(17) Uani D U P 1 2 .
C144 C 0.5982(9) 0.2649(4) 0.7066(14) 0.0519 0.402(17) Uani D U P 1 2 .
C145 C 0.7705(11) 0.3066(3) 0.7136(11) 0.0543 0.402(17) Uani D U P 1 2 .
C243 C 0.679(2) 0.2487(3) 0.5690(10) 0.0539 0.277(15) Uani D U P 1 3 .
C244 C 0.6219(14) 0.2770(5) 0.7391(10) 0.0510 0.277(15) Uani D U P 1 3 .
C245 C 0.7960(8) 0.3011(5) 0.6764(15) 0.0547 0.277(15) Uani D U P 1 3 .
C46 C 0.04295(18) 0.38513(7) 0.47569(17) 0.0339 1.0000 Uani . . . . . .
C47 C 0.0570(3) 0.34446(8) 0.5209(2) 0.0581 1.0000 Uani . . . . . .
C48 C -0.0863(2) 0.39150(9) 0.4304(2) 0.0529 1.0000 Uani . . . . . .
C49 C 0.0785(2) 0.41414(8) 0.5691(2) 0.0502 1.0000 Uani . . . . . .
C50 C 0.27322(19) 0.49402(6) -0.18915(17) 0.0324 1.0000 Uani . . . . . .
C51 C 0.1687(2) 0.51124(7) -0.2668(2) 0.0497 1.0000 Uani . . . . . .
C52 C 0.3125(3) 0.52063(7) -0.0900(2) 0.0513 1.0000 Uani . . . . . .
C53 C 0.3733(2) 0.48994(7) -0.2513(2) 0.0486 1.0000 Uani . . . . . .
C54 C 0.33853(19) 0.24719(6) 0.16622(17) 0.0380 1.0000 Uani D U . . . .
C55 C 0.2472(4) 0.22817(12) 0.0752(3) 0.0681 0.713(4) Uani D U P 2 1 .
C56 C 0.4366(3) 0.21911(10) 0.2048(4) 0.0649 0.713(4) Uani D U P 2 1 .
C57 C 0.2791(4) 0.25744(12) 0.2619(3) 0.0647 0.713(4) Uani D U P 2 1 .
C155 C 0.2081(5) 0.2520(3) 0.159(1) 0.0670 0.287(4) Uani D U P 2 2 .
C156 C 0.3695(9) 0.21427(18) 0.0955(7) 0.0569 0.287(4) Uani D U P 2 2 .
C157 C 0.3981(8) 0.2377(3) 0.2867(5) 0.0539 0.287(4) Uani D U P 2 2 .
C901 C 0.2168(3) 0.57444(11) 0.2721(4) 0.0702 0.777(6) Uani D . P 3 1 .
C902 C 0.3474(4) 0.57284(17) 0.3188(5) 0.0946 0.777(6) Uani D . P 3 1 .
C903 C 0.3647(5) 0.55098(14) 0.4286(4) 0.1042 0.777(6) Uani D . P 3 1 .
C904 C 0.3229(4) 0.51030(13) 0.4052(4) 0.0872 0.777(6) Uani D . P 3 1 .
C905 C 0.1922(4) 0.51169(16) 0.3565(5) 0.0961 0.777(6) Uani D . P 3 1 .
C906 C 0.1737(5) 0.53397(13) 0.2469(4) 0.0879 0.777(6) Uani D . P 3 1 .
C911 C 0.2516(17) 0.5641(6) 0.2405(13) 0.1108 0.223(6) Uani D . P 3 2 .
C912 C 0.3279(19) 0.5768(5) 0.3510(17) 0.1153 0.223(6) Uani D . P 3 2 .
C913 C 0.3840(14) 0.5405(6) 0.4070(17) 0.1186 0.223(6) Uani D . P 3 2 .
C914 C 0.2853(18) 0.5160(6) 0.4352(14) 0.1166 0.223(6) Uani D . P 3 2 .
C915 C 0.2036(19) 0.5046(5) 0.3265(16) 0.1111 0.223(6) Uani D . P 3 2 .
C916 C 0.1507(14) 0.5409(6) 0.2690(17) 0.1076 0.223(6) Uani D . P 3 2 .
H41 H 0.7101 0.3149 0.4433 0.0303 1.0000 Uiso R . . . . .
H61 H 0.4739 0.3222 0.6385 0.0342 1.0000 Uiso R . . . . .
H131 H -0.0202 0.3992 0.2568 0.0287 1.0000 Uiso R . . . . .
H171 H 0.1205 0.4768 -0.0604 0.0291 1.0000 Uiso R . . . . .
H191 H 0.3497 0.4227 -0.2081 0.0291 1.0000 Uiso R . . . . .
H231 H 0.2910 0.2834 -0.0307 0.0333 1.0000 Uiso R . . . . .
H251 H 0.4964 0.2960 0.2681 0.0302 1.0000 Uiso R . . . . .
H301 H 0.6450 0.4064 -0.0461 0.0601 1.0000 Uiso R . . . . .
H303 H 0.6878 0.3771 0.0489 0.0602 1.0000 Uiso R . . . . .
H302 H 0.6281 0.3629 -0.0695 0.0600 1.0000 Uiso R . . . . .
H321 H 0.0300 0.3090 -0.0596 0.0811 1.0000 Uiso R . . . . .
H323 H -0.0276 0.3482 -0.0947 0.0810 1.0000 Uiso R . . . . .
H322 H 0.0534 0.3291 -0.1661 0.0810 1.0000 Uiso R . . . . .
H341 H 0.4192 0.4482 0.0903 0.0472 1.0000 Uiso R . . . . .
H343 H 0.3217 0.4675 0.1390 0.0471 1.0000 Uiso R . . . . .
H342 H 0.4257 0.4484 0.2182 0.0470 1.0000 Uiso R . . . . .
H431 H 0.8000 0.2452 0.6365 0.0640 0.322(12) Uiso R . P 1 1 .
H433 H 0.8307 0.2836 0.5867 0.0640 0.322(12) Uiso R . P 1 1 .
H432 H 0.7408 0.2563 0.5152 0.0640 0.322(12) Uiso R . P 1 1 .
H441 H 0.6208 0.2351 0.6992 0.0610 0.322(12) Uiso R . P 1 1 .
H443 H 0.5239 0.2659 0.6860 0.0610 0.322(12) Uiso R . P 1 1 .
H442 H 0.5472 0.2442 0.5821 0.0609 0.322(12) Uiso R . P 1 1 .
H451 H 0.7634 0.2866 0.7955 0.0679 0.322(12) Uiso R . P 1 1 .
H453 H 0.7702 0.3252 0.7337 0.0679 0.322(12) Uiso R . P 1 1 .
H452 H 0.6577 0.3144 0.7773 0.0679 0.322(12) Uiso R . P 1 1 .
H1431 H 0.7628 0.2357 0.6227 0.0639 0.402(17) Uiso R . P 1 2 .
H1432 H 0.7883 0.2667 0.5402 0.0639 0.402(17) Uiso R . P 1 2 .
H1433 H 0.6702 0.2445 0.5151 0.0640 0.402(17) Uiso R . P 1 2 .
H1441 H 0.6455 0.2464 0.7526 0.0720 0.402(17) Uiso R . P 1 2 .
H1442 H 0.5697 0.2828 0.7528 0.0719 0.402(17) Uiso R . P 1 2 .
H1443 H 0.5344 0.2523 0.6582 0.0718 0.402(17) Uiso R . P 1 2 .
H1451 H 0.8151 0.2886 0.7636 0.0720 0.402(17) Uiso R . P 1 2 .
H1452 H 0.7375 0.3249 0.7550 0.0719 0.402(17) Uiso R . P 1 2 .
H1453 H 0.8197 0.3185 0.6700 0.0719 0.402(17) Uiso R . P 1 2 .
H2431 H 0.7270 0.2304 0.6137 0.0650 0.277(15) Uiso R . P 1 3 .
H2432 H 0.7098 0.2539 0.5038 0.0650 0.277(15) Uiso R . P 1 3 .
H2433 H 0.6010 0.2392 0.5482 0.0650 0.277(15) Uiso R . P 1 3 .
H2441 H 0.6704 0.2589 0.7849 0.0580 0.277(15) Uiso R . P 1 3 .
H2442 H 0.6196 0.2997 0.7800 0.0579 0.277(15) Uiso R . P 1 3 .
H2443 H 0.5446 0.2669 0.7167 0.0580 0.277(15) Uiso R . P 1 3 .
H2451 H 0.8368 0.2840 0.7314 0.0680 0.277(15) Uiso R . P 1 3 .
H2452 H 0.7958 0.3259 0.7077 0.0679 0.277(15) Uiso R . P 1 3 .
H2453 H 0.8340 0.3017 0.6139 0.0679 0.277(15) Uiso R . P 1 3 .
H471 H 0.0122 0.3413 0.5779 0.0819 1.0000 Uiso R . . . . .
H472 H 0.1357 0.3383 0.5493 0.0819 1.0000 Uiso R . . . . .
H473 H 0.0267 0.3269 0.4615 0.0820 1.0000 Uiso R . . . . .
H481 H -0.1276 0.3879 0.4895 0.0769 1.0000 Uiso R . . . . .
H482 H -0.1000 0.4168 0.4017 0.0769 1.0000 Uiso R . . . . .
H483 H -0.1129 0.3732 0.3729 0.0767 1.0000 Uiso R . . . . .
H491 H 0.0308 0.4105 0.6227 0.0699 1.0000 Uiso R . . . . .
H492 H 0.0655 0.4394 0.5384 0.0703 1.0000 Uiso R . . . . .
H493 H 0.1571 0.4115 0.6034 0.0700 1.0000 Uiso R . . . . .
H511 H 0.1912 0.5352 -0.2891 0.0678 1.0000 Uiso R . . . . .
H513 H 0.1055 0.5135 -0.2295 0.0679 1.0000 Uiso R . . . . .
H512 H 0.1485 0.4954 -0.3303 0.0679 1.0000 Uiso R . . . . .
H521 H 0.3344 0.5435 -0.1177 0.0688 1.0000 Uiso R . . . . .
H523 H 0.2486 0.5243 -0.0533 0.0690 1.0000 Uiso R . . . . .
H522 H 0.3778 0.5093 -0.0403 0.0688 1.0000 Uiso R . . . . .
H531 H 0.3914 0.5141 -0.2773 0.0677 1.0000 Uiso R . . . . .
H533 H 0.4409 0.4805 -0.2017 0.0677 1.0000 Uiso R . . . . .
H532 H 0.3511 0.4740 -0.3130 0.0678 1.0000 Uiso R . . . . .
H551 H 0.2167 0.2069 0.1061 0.0909 0.713(4) Uiso R . P 2 1 .
H553 H 0.1863 0.2460 0.0487 0.0907 0.713(4) Uiso R . P 2 1 .
H552 H 0.2845 0.2206 0.0159 0.0909 0.713(4) Uiso R . P 2 1 .
H561 H 0.4036 0.1961 0.2235 0.0859 0.713(4) Uiso R . P 2 1 .
H563 H 0.4866 0.2299 0.2687 0.0858 0.713(4) Uiso R . P 2 1 .
H562 H 0.4769 0.2153 0.1452 0.0859 0.713(4) Uiso R . P 2 1 .
H571 H 0.2458 0.2349 0.2857 0.0850 0.713(4) Uiso R . P 2 1 .
H573 H 0.3358 0.2673 0.3217 0.0850 0.713(4) Uiso R . P 2 1 .
H572 H 0.2192 0.2753 0.2366 0.0847 0.713(4) Uiso R . P 2 1 .
H1551 H 0.1789 0.2299 0.1894 0.0770 0.287(4) Uiso R . P 2 2 .
H1553 H 0.1925 0.2738 0.1991 0.0769 0.287(4) Uiso R . P 2 2 .
H1552 H 0.1717 0.2545 0.0819 0.0769 0.287(4) Uiso R . P 2 2 .
H1561 H 0.3389 0.1912 0.1181 0.0680 0.287(4) Uiso R . P 2 2 .
H1563 H 0.4518 0.2120 0.1030 0.0679 0.287(4) Uiso R . P 2 2 .
H1562 H 0.3352 0.2196 0.0196 0.0679 0.287(4) Uiso R . P 2 2 .
H1571 H 0.3749 0.2131 0.3058 0.0710 0.287(4) Uiso R . P 2 2 .
H1572 H 0.3753 0.2559 0.3357 0.0709 0.287(4) Uiso R . P 2 2 .
H1573 H 0.4808 0.2383 0.2945 0.0709 0.287(4) Uiso R . P 2 2 .
H9011 H 0.1758 0.5858 0.3237 0.0862 0.777(6) Uiso DR . P 3 1 .
H9012 H 0.2046 0.5886 0.2040 0.0861 0.777(6) Uiso DR . P 3 1 .
H9022 H 0.3736 0.5981 0.3327 0.0990 0.777(6) Uiso DR . P 3 1 .
H9021 H 0.3879 0.5598 0.2673 0.0991 0.777(6) Uiso DR . P 3 1 .
H9031 H 0.3211 0.5612 0.4805 0.1022 0.777(6) Uiso DR . P 3 1 .
H9032 H 0.4467 0.5497 0.4603 0.1020 0.777(6) Uiso DR . P 3 1 .
H9041 H 0.3353 0.4968 0.4749 0.0992 0.777(6) Uiso DR . P 3 1 .
H9042 H 0.3651 0.4980 0.3543 0.0994 0.777(6) Uiso DR . P 3 1 .
H9052 H 0.1532 0.5245 0.4074 0.1039 0.777(6) Uiso DR . P 3 1 .
H9051 H 0.1630 0.4865 0.3444 0.1044 0.777(6) Uiso DR . P 3 1 .
H9061 H 0.0920 0.5337 0.2156 0.1011 0.777(6) Uiso DR . P 3 1 .
H9062 H 0.2181 0.5223 0.1966 0.1012 0.777(6) Uiso DR . P 3 1 .
H9111 H 0.2347 0.5885 0.2050 0.1170 0.223(6) Uiso DR . P 3 2 .
H9112 H 0.2892 0.5479 0.1942 0.1170 0.223(6) Uiso DR . P 3 2 .
H9122 H 0.2893 0.5925 0.3973 0.1160 0.223(6) Uiso DR . P 3 2 .
H9121 H 0.3997 0.5885 0.3415 0.1160 0.223(6) Uiso DR . P 3 2 .
H9131 H 0.4354 0.5435 0.4787 0.1160 0.223(6) Uiso DR . P 3 2 .
H9132 H 0.4212 0.5246 0.3598 0.1160 0.223(6) Uiso DR . P 3 2 .
H9141 H 0.2476 0.5327 0.4797 0.1160 0.223(6) Uiso DR . P 3 2 .
H9142 H 0.3012 0.4919 0.4722 0.1160 0.223(6) Uiso DR . P 3 2 .
H9152 H 0.1319 0.4924 0.3355 0.1150 0.223(6) Uiso DR . P 3 2 .
H9151 H 0.2434 0.4891 0.2805 0.1150 0.223(6) Uiso DR . P 3 2 .
H9161 H 0.1138 0.5566 0.3163 0.1150 0.223(6) Uiso DR . P 3 2 .
H9162 H 0.0992 0.5377 0.1977 0.1150 0.223(6) Uiso DR . P 3 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10599(2)
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 . 1.7841(19) yes
C1 . C25 . 1.390(3) yes
C1 . C26 . 1.394(3) yes
S2 . C3 . 1.7724(19) yes
S2 . O35 . 1.4273(14) yes
S2 . O36 . 1.4394(14) yes
C3 . C4 . 1.396(3) yes
C3 . C8 . 1.384(3) yes
C4 . C5 . 1.394(3) yes
C4 . H41 . 0.952 no
C5 . C6 . 1.386(3) yes
C5 . C42 . 1.534(3) yes
C6 . C7 . 1.396(3) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.381(3) yes
C7 . S37 . 1.7621(19) yes
C8 . O9 . 1.375(2) yes
O9 . C10 . 1.390(2) yes
C10 . C11 . 1.389(3) yes
C10 . C28 . 1.399(2) yes
C11 . C12 . 1.411(3) yes
C11 . S37 . 1.7774(18) yes
C12 . C13 . 1.396(3) yes
C12 . C46 . 1.539(3) yes
C13 . C14 . 1.394(3) yes
C13 . H131 . 0.943 no
C14 . S15 . 1.7911(18) yes
C14 . C28 . 1.389(3) yes
S15 . C16 . 1.7786(19) yes
S15 . O38 . 1.4370(17) yes
S15 . O39 . 1.4357(17) yes
C16 . C17 . 1.388(3) yes
C16 . C27 . 1.396(3) yes
C17 . C18 . 1.399(3) yes
C17 . H171 . 0.946 no
C18 . C19 . 1.389(3) yes
C18 . C50 . 1.535(3) yes
C19 . C20 . 1.393(3) yes
C19 . H191 . 0.932 no
C20 . S21 . 1.774(2) yes
C20 . C27 . 1.388(3) yes
S21 . C22 . 1.7756(19) yes
S21 . O40 . 1.4363(16) yes
S21 . O41 . 1.4386(16) yes
C22 . C23 . 1.384(3) yes
C22 . C26 . 1.394(3) yes
C23 . C24 . 1.388(3) yes
C23 . H231 . 0.948 no
C24 . C25 . 1.386(3) yes
C24 . C54 . 1.530(3) yes
C25 . H251 . 0.946 no
C26 . O29 . 1.365(2) yes
C27 . O31 . 1.367(2) yes
C28 . O33 . 1.363(2) yes
O29 . C30 . 1.446(3) yes
C30 . H301 . 0.967 no
C30 . H303 . 0.962 no
C30 . H302 . 0.956 no
O31 . C32 . 1.451(3) yes
C32 . H321 . 0.970 no
C32 . H323 . 0.954 no
C32 . H322 . 0.954 no
O33 . C34 . 1.439(2) yes
C34 . H341 . 0.964 no
C34 . H343 . 0.973 no
C34 . H342 . 0.966 no
C42 . C43 . 1.535(5) yes
C42 . C44 . 1.546(5) yes
C42 . C45 . 1.531(5) yes
C42 . C143 . 1.537(5) yes
C42 . C144 . 1.532(4) yes
C42 . C145 . 1.540(5) yes
C42 . C243 . 1.535(5) yes
C42 . C244 . 1.537(5) yes
C42 . C245 . 1.540(5) yes
C43 . H431 . 0.956 no
C43 . H433 . 0.957 no
C43 . H432 . 0.959 no
C44 . H441 . 0.959 no
C44 . H443 . 0.957 no
C44 . H442 . 0.957 no
C45 . H451 . 0.963 no
C45 . H453 . 0.957 no
C45 . H452 . 0.951 no
C143 . H1431 . 0.951 no
C143 . H1432 . 0.959 no
C143 . H1433 . 0.960 no
C144 . H1441 . 0.963 no
C144 . H1442 . 0.954 no
C144 . H1443 . 0.967 no
C145 . H1451 . 0.963 no
C145 . H1452 . 0.952 no
C145 . H1453 . 0.958 no
C243 . H2431 . 0.956 no
C243 . H2432 . 0.959 no
C243 . H2433 . 0.961 no
C244 . H2441 . 0.962 no
C244 . H2442 . 0.951 no
C244 . H2443 . 0.962 no
C245 . H2451 . 0.962 no
C245 . H2452 . 0.957 no
C245 . H2453 . 0.960 no
C46 . C47 . 1.537(3) yes
C46 . C48 . 1.525(3) yes
C46 . C49 . 1.533(3) yes
C47 . H471 . 0.960 no
C47 . H472 . 0.946 no
C47 . H473 . 0.970 no
C48 . H481 . 0.957 no
C48 . H482 . 0.963 no
C48 . H483 . 0.963 no
C49 . H491 . 0.953 no
C49 . H492 . 0.969 no
C49 . H493 . 0.939 no
C50 . C51 . 1.523(3) yes
C50 . C52 . 1.535(3) yes
C50 . C53 . 1.527(3) yes
C51 . H511 . 0.944 no
C51 . H513 . 0.948 no
C51 . H512 . 0.953 no
C52 . H521 . 0.933 no
C52 . H523 . 0.956 no
C52 . H522 . 0.967 no
C53 . H531 . 0.950 no
C53 . H533 . 0.959 no
C53 . H532 . 0.939 no
C54 . C55 . 1.542(3) yes
C54 . C56 . 1.522(3) yes
C54 . C57 . 1.523(3) yes
C54 . C155 . 1.524(5) yes
C54 . C156 . 1.537(5) yes
C54 . C157 . 1.543(4) yes
C55 . H551 . 0.944 no
C55 . H553 . 0.959 no
C55 . H552 . 0.959 no
C56 . H561 . 0.947 no
C56 . H563 . 0.961 no
C56 . H562 . 0.956 no
C57 . H571 . 0.956 no
C57 . H573 . 0.955 no
C57 . H572 . 0.950 no
C155 . H1551 . 0.957 no
C155 . H1553 . 0.955 no
C155 . H1552 . 0.960 no
C156 . H1561 . 0.953 no
C156 . H1563 . 0.955 no
C156 . H1562 . 0.958 no
C157 . H1571 . 0.954 no
C157 . H1572 . 0.954 no
C157 . H1573 . 0.956 no
C901 . C902 . 1.528(4) yes
C901 . C906 . 1.527(4) yes
C901 . H9011 . 0.956 no
C901 . H9012 . 0.961 no
C902 . C903 . 1.532(4) yes
C902 . H9022 . 0.947 no
C902 . H9021 . 0.978 no
C903 . C904 . 1.527(4) yes
C903 . H9031 . 0.961 no
C903 . H9032 . 0.965 no
C904 . C905 . 1.532(4) yes
C904 . H9041 . 0.965 no
C904 . H9042 . 0.973 no
C905 . C906 . 1.537(4) yes
C905 . H9052 . 0.958 no
C905 . H9051 . 0.953 no
C906 . H9061 . 0.960 no
C906 . H9062 . 0.974 no
C911 . C912 . 1.538(5) yes
C911 . C916 . 1.535(5) yes
C911 . H9111 . 0.967 no
C911 . H9112 . 0.972 no
C912 . C913 . 1.538(5) yes
C912 . H9122 . 0.967 no
C912 . H9121 . 0.966 no
C913 . C914 . 1.537(5) yes
C913 . H9131 . 0.970 no
C913 . H9132 . 0.970 no
C914 . C915 . 1.537(5) yes
C914 . H9141 . 0.967 no
C914 . H9142 . 0.967 no
C915 . C916 . 1.536(5) yes
C915 . H9152 . 0.969 no
C915 . H9151 . 0.969 no
C916 . H9161 . 0.964 no
C916 . H9162 . 0.967 no
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 . 116.76(14) yes
S2 . C1 . C26 . 122.62(14) yes
C25 . C1 . C26 . 120.52(17) yes
C1 . S2 . C3 . 102.12(9) yes
C1 . S2 . O35 . 111.69(9) yes
C3 . S2 . O35 . 109.83(9) yes
C1 . S2 . O36 . 105.91(9) yes
C3 . S2 . O36 . 107.19(9) yes
O35 . S2 . O36 . 118.73(9) yes
S2 . C3 . C4 . 118.80(14) yes
S2 . C3 . C8 . 120.67(14) yes
C4 . C3 . C8 . 120.43(17) yes
C3 . C4 . C5 . 121.05(18) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 119.0 no
C4 . C5 . C6 . 117.57(17) yes
C4 . C5 . C42 . 121.24(18) yes
C6 . C5 . C42 . 121.18(18) yes
C5 . C6 . C7 . 121.63(18) yes
C5 . C6 . H61 . 119.2 no
C7 . C6 . H61 . 119.2 no
C6 . C7 . C8 . 120.08(18) yes
C6 . C7 . S37 . 120.53(15) yes
C8 . C7 . S37 . 119.31(14) yes
C3 . C8 . C7 . 119.17(17) yes
C3 . C8 . O9 . 119.30(16) yes
C7 . C8 . O9 . 121.51(16) yes
C8 . O9 . C10 . 117.89(14) yes
O9 . C10 . C11 . 123.03(16) yes
O9 . C10 . C28 . 114.29(16) yes
C11 . C10 . C28 . 122.61(17) yes
C10 . C11 . C12 . 120.24(16) yes
C10 . C11 . S37 . 117.11(14) yes
C12 . C11 . S37 . 122.60(14) yes
C11 . C12 . C13 . 116.52(17) yes
C11 . C12 . C46 . 122.63(17) yes
C13 . C12 . C46 . 120.84(17) yes
C12 . C13 . C14 . 122.97(17) yes
C12 . C13 . H131 . 119.1 no
C14 . C13 . H131 . 117.9 no
C13 . C14 . S15 . 114.04(14) yes
C13 . C14 . C28 . 120.26(16) yes
S15 . C14 . C28 . 125.36(14) yes
C14 . S15 . C16 . 107.22(9) yes
C14 . S15 . O38 . 106.36(9) yes
C16 . S15 . O38 . 106.48(9) yes
C14 . S15 . O39 . 107.40(9) yes
C16 . S15 . O39 . 110.54(10) yes
O38 . S15 . O39 . 118.30(11) yes
S15 . C16 . C17 . 117.27(15) yes
S15 . C16 . C27 . 121.09(14) yes
C17 . C16 . C27 . 121.20(18) yes
C16 . C17 . C18 . 121.23(18) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 117.30(17) yes
C17 . C18 . C50 . 120.14(17) yes
C19 . C18 . C50 . 122.47(18) yes
C18 . C19 . C20 . 121.22(18) yes
C18 . C19 . H191 . 118.4 no
C20 . C19 . H191 . 120.4 no
C19 . C20 . S21 . 117.69(15) yes
C19 . C20 . C27 . 121.45(18) yes
S21 . C20 . C27 . 120.62(14) yes
C20 . S21 . C22 . 103.12(9) yes
C20 . S21 . O40 . 107.99(9) yes
C22 . S21 . O40 . 109.30(10) yes
C20 . S21 . O41 . 109.68(10) yes
C22 . S21 . O41 . 107.49(9) yes
O40 . S21 . O41 . 118.21(10) yes
S21 . C22 . C23 . 117.17(15) yes
S21 . C22 . C26 . 120.37(14) yes
C23 . C22 . C26 . 122.38(17) yes
C22 . C23 . C24 . 120.91(18) yes
C22 . C23 . H231 . 120.4 no
C24 . C23 . H231 . 118.7 no
C23 . C24 . C25 . 116.88(18) yes
C23 . C24 . C54 . 122.06(18) yes
C25 . C24 . C54 . 121.02(17) yes
C1 . C25 . C24 . 122.58(17) yes
C1 . C25 . H251 . 119.8 no
C24 . C25 . H251 . 117.7 no
C22 . C26 . C1 . 116.69(17) yes
C22 . C26 . O29 . 120.00(16) yes
C1 . C26 . O29 . 123.27(17) yes
C16 . C27 . C20 . 117.30(17) yes
C16 . C27 . O31 . 121.15(18) yes
C20 . C27 . O31 . 121.12(18) yes
C10 . C28 . C14 . 117.35(17) yes
C10 . C28 . O33 . 119.68(16) yes
C14 . C28 . O33 . 122.95(16) yes
C26 . O29 . C30 . 114.77(15) yes
O29 . C30 . H301 . 108.0 no
O29 . C30 . H303 . 110.3 no
H301 . C30 . H303 . 108.8 no
O29 . C30 . H302 . 110.5 no
H301 . C30 . H302 . 109.5 no
H303 . C30 . H302 . 109.7 no
C27 . O31 . C32 . 113.99(17) yes
O31 . C32 . H321 . 108.6 no
O31 . C32 . H323 . 109.7 no
H321 . C32 . H323 . 108.9 no
O31 . C32 . H322 . 111.1 no
H321 . C32 . H322 . 108.3 no
H323 . C32 . H322 . 110.3 no
C28 . O33 . C34 . 114.95(15) yes
O33 . C34 . H341 . 111.2 no
O33 . C34 . H343 . 111.4 no
H341 . C34 . H343 . 106.2 no
O33 . C34 . H342 . 113.2 no
H341 . C34 . H342 . 107.7 no
H343 . C34 . H342 . 106.8 no
C11 . S37 . C7 . 99.14(9) yes
C5 . C42 . C43 . 113.5(5) yes
C5 . C42 . C44 . 105.2(4) yes
C43 . C42 . C44 . 108.4(6) yes
C5 . C42 . C45 . 108.2(4) yes
C43 . C42 . C45 . 111.7(5) yes
C44 . C42 . C45 . 109.6(5) yes
C5 . C42 . C143 . 111.6(4) yes
C5 . C42 . C144 . 112.9(4) yes
C143 . C42 . C144 . 108.1(5) yes
C5 . C42 . C145 . 107.6(4) yes
C143 . C42 . C145 . 108.3(5) yes
C144 . C42 . C145 . 108.1(5) yes
C5 . C42 . C243 . 107.4(6) yes
C5 . C42 . C244 . 114.3(6) yes
C243 . C42 . C244 . 110.4(6) yes
C5 . C42 . C245 . 107.8(6) yes
C243 . C42 . C245 . 110.0(6) yes
C244 . C42 . C245 . 106.8(6) yes
C42 . C43 . H431 . 108.8 no
C42 . C43 . H433 . 108.9 no
H431 . C43 . H433 . 109.2 no
C42 . C43 . H432 . 110.7 no
H431 . C43 . H432 . 109.6 no
H433 . C43 . H432 . 109.6 no
C42 . C44 . H441 . 109.7 no
C42 . C44 . H443 . 110.2 no
H441 . C44 . H443 . 109.1 no
C42 . C44 . H442 . 109.9 no
H441 . C44 . H442 . 108.9 no
H443 . C44 . H442 . 109.0 no
C42 . C45 . H451 . 107.9 no
C42 . C45 . H453 . 109.2 no
H451 . C45 . H453 . 109.8 no
C42 . C45 . H452 . 110.2 no
H451 . C45 . H452 . 109.4 no
H453 . C45 . H452 . 110.3 no
C42 . C143 . H1431 . 109.7 no
C42 . C143 . H1432 . 109.1 no
H1431 . C143 . H1432 . 109.4 no
C42 . C143 . H1433 . 108.7 no
H1431 . C143 . H1433 . 110.1 no
H1432 . C143 . H1433 . 109.7 no
C42 . C144 . H1441 . 108.9 no
C42 . C144 . H1442 . 109.6 no
H1441 . C144 . H1442 . 109.2 no
C42 . C144 . H1443 . 108.9 no
H1441 . C144 . H1443 . 109.8 no
H1442 . C144 . H1443 . 110.5 no
C42 . C145 . H1451 . 108.6 no
C42 . C145 . H1452 . 109.7 no
H1451 . C145 . H1452 . 109.6 no
C42 . C145 . H1453 . 108.8 no
H1451 . C145 . H1453 . 109.5 no
H1452 . C145 . H1453 . 110.6 no
C42 . C243 . H2431 . 110.3 no
C42 . C243 . H2432 . 110.2 no
H2431 . C243 . H2432 . 109.6 no
C42 . C243 . H2433 . 106.9 no
H2431 . C243 . H2433 . 109.9 no
H2432 . C243 . H2433 . 109.9 no
C42 . C244 . H2441 . 109.2 no
C42 . C244 . H2442 . 109.5 no
H2441 . C244 . H2442 . 109.1 no
C42 . C244 . H2443 . 109.3 no
H2441 . C244 . H2443 . 109.6 no
H2442 . C244 . H2443 . 110.0 no
C42 . C245 . H2451 . 107.8 no
C42 . C245 . H2452 . 113.0 no
H2451 . C245 . H2452 . 109.5 no
C42 . C245 . H2453 . 107.3 no
H2451 . C245 . H2453 . 109.2 no
H2452 . C245 . H2453 . 109.9 no
C12 . C46 . C47 . 110.34(19) yes
C12 . C46 . C48 . 111.57(17) yes
C47 . C46 . C48 . 107.3(2) yes
C12 . C46 . C49 . 110.21(18) yes
C47 . C46 . C49 . 111.1(2) yes
C48 . C46 . C49 . 106.2(2) yes
C46 . C47 . H471 . 109.8 no
C46 . C47 . H472 . 112.0 no
H471 . C47 . H472 . 109.8 no
C46 . C47 . H473 . 109.2 no
H471 . C47 . H473 . 107.5 no
H472 . C47 . H473 . 108.5 no
C46 . C48 . H481 . 108.6 no
C46 . C48 . H482 . 110.7 no
H481 . C48 . H482 . 109.2 no
C46 . C48 . H483 . 108.9 no
H481 . C48 . H483 . 109.0 no
H482 . C48 . H483 . 110.3 no
C46 . C49 . H491 . 108.4 no
C46 . C49 . H492 . 108.9 no
H491 . C49 . H492 . 109.0 no
C46 . C49 . H493 . 111.6 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.4 no
C18 . C50 . C51 . 109.08(18) yes
C18 . C50 . C52 . 109.25(17) yes
C51 . C50 . C52 . 109.3(2) yes
C18 . C50 . C53 . 111.76(17) yes
C51 . C50 . C53 . 109.14(19) yes
C52 . C50 . C53 . 108.3(2) yes
C50 . C51 . H511 . 107.7 no
C50 . C51 . H513 . 109.9 no
H511 . C51 . H513 . 110.8 no
C50 . C51 . H512 . 108.5 no
H511 . C51 . H512 . 109.2 no
H513 . C51 . H512 . 110.6 no
C50 . C52 . H521 . 107.6 no
C50 . C52 . H523 . 108.4 no
H521 . C52 . H523 . 110.7 no
C50 . C52 . H522 . 108.9 no
H521 . C52 . H522 . 110.3 no
H523 . C52 . H522 . 110.8 no
C50 . C53 . H531 . 109.1 no
C50 . C53 . H533 . 109.6 no
H531 . C53 . H533 . 108.2 no
C50 . C53 . H532 . 109.9 no
H531 . C53 . H532 . 108.2 no
H533 . C53 . H532 . 111.6 no
C24 . C54 . C55 . 112.20(19) yes
C24 . C54 . C56 . 110.1(2) yes
C55 . C54 . C56 . 108.4(3) yes
C24 . C54 . C57 . 108.0(2) yes
C55 . C54 . C57 . 107.7(3) yes
C56 . C54 . C57 . 110.3(3) yes
C24 . C54 . C155 . 108.7(4) yes
C24 . C54 . C156 . 107.8(4) yes
C155 . C54 . C156 . 113.3(5) yes
C24 . C54 . C157 . 111.7(3) yes
C155 . C54 . C157 . 110.0(5) yes
C156 . C54 . C157 . 105.4(5) yes
C54 . C55 . H551 . 108.7 no
C54 . C55 . H553 . 109.0 no
H551 . C55 . H553 . 110.0 no
C54 . C55 . H552 . 108.5 no
H551 . C55 . H552 . 110.4 no
H553 . C55 . H552 . 110.2 no
C54 . C56 . H561 . 108.4 no
C54 . C56 . H563 . 107.4 no
H561 . C56 . H563 . 110.8 no
C54 . C56 . H562 . 108.0 no
H561 . C56 . H562 . 110.6 no
H563 . C56 . H562 . 111.5 no
C54 . C57 . H571 . 108.3 no
C54 . C57 . H573 . 108.9 no
H571 . C57 . H573 . 109.4 no
C54 . C57 . H572 . 109.1 no
H571 . C57 . H572 . 109.4 no
H573 . C57 . H572 . 111.7 no
C54 . C155 . H1551 . 108.6 no
C54 . C155 . H1553 . 110.5 no
H1551 . C155 . H1553 . 109.5 no
C54 . C155 . H1552 . 108.5 no
H1551 . C155 . H1552 . 109.8 no
H1553 . C155 . H1552 . 110.0 no
C54 . C156 . H1561 . 109.8 no
C54 . C156 . H1563 . 110.7 no
H1561 . C156 . H1563 . 109.4 no
C54 . C156 . H1562 . 107.6 no
H1561 . C156 . H1562 . 109.9 no
H1563 . C156 . H1562 . 109.5 no
C54 . C157 . H1571 . 109.6 no
C54 . C157 . H1572 . 109.2 no
H1571 . C157 . H1572 . 109.3 no
C54 . C157 . H1573 . 110.6 no
H1571 . C157 . H1573 . 109.0 no
H1572 . C157 . H1573 . 109.2 no
C902 . C901 . C906 . 108.0(4) yes
C902 . C901 . H9011 . 111.4 no
C906 . C901 . H9011 . 109.8 no
C902 . C901 . H9012 . 108.3 no
C906 . C901 . H9012 . 108.9 no
H9011 . C901 . H9012 . 110.5 no
C901 . C902 . C903 . 107.4(4) yes
C901 . C902 . H9022 . 107.3 no
C903 . C902 . H9022 . 109.5 no
C901 . C902 . H9021 . 110.6 no
C903 . C902 . H9021 . 109.6 no
H9022 . C902 . H9021 . 112.3 no
C902 . C903 . C904 . 109.0(4) yes
C902 . C903 . H9031 . 113.5 no
C904 . C903 . H9031 . 106.5 no
C902 . C903 . H9032 . 109.1 no
C904 . C903 . H9032 . 106.8 no
H9031 . C903 . H9032 . 111.6 no
C903 . C904 . C905 . 107.6(4) yes
C903 . C904 . H9041 . 108.1 no
C905 . C904 . H9041 . 109.1 no
C903 . C904 . H9042 . 110.9 no
C905 . C904 . H9042 . 111.1 no
H9041 . C904 . H9042 . 110.0 no
C904 . C905 . C906 . 108.5(4) yes
C904 . C905 . H9052 . 109.2 no
C906 . C905 . H9052 . 109.1 no
C904 . C905 . H9051 . 109.4 no
C906 . C905 . H9051 . 110.9 no
H9052 . C905 . H9051 . 109.7 no
C905 . C906 . C901 . 108.5(4) yes
C905 . C906 . H9061 . 107.7 no
C901 . C906 . H9061 . 110.7 no
C905 . C906 . H9062 . 109.7 no
C901 . C906 . H9062 . 109.2 no
H9061 . C906 . H9062 . 111.0 no
C912 . C911 . C916 . 107.1(9) yes
C912 . C911 . H9111 . 99.9 no
C916 . C911 . H9111 . 118.6 no
C912 . C911 . H9112 . 115.8 no
C916 . C911 . H9112 . 106.1 no
H9111 . C911 . H9112 . 109.7 no
C911 . C912 . C913 . 106.0(9) yes
C911 . C912 . H9122 . 115.2 no
C913 . C912 . H9122 . 115.1 no
C911 . C912 . H9121 . 112.8 no
C913 . C912 . H9121 . 96.1 no
H9122 . C912 . H9121 . 110.1 no
C912 . C913 . C914 . 107.1(9) yes
C912 . C913 . H9131 . 116.7 no
C914 . C913 . H9131 . 102.6 no
C912 . C913 . H9132 . 114.7 no
C914 . C913 . H9132 . 104.8 no
H9131 . C913 . H9132 . 109.4 no
C913 . C914 . C915 . 108.8(9) yes
C913 . C914 . H9141 . 103.5 no
C915 . C914 . H9141 . 111.9 no
C913 . C914 . H9142 . 121.2 no
C915 . C914 . H9142 . 101.8 no
H9141 . C914 . H9142 . 109.7 no
C914 . C915 . C916 . 107.8(9) yes
C914 . C915 . H9152 . 115.2 no
C916 . C915 . H9152 . 98.2 no
C914 . C915 . H9151 . 111.4 no
C916 . C915 . H9151 . 113.6 no
H9152 . C915 . H9151 . 110.1 no
C915 . C916 . C911 . 107.0(9) yes
C915 . C916 . H9161 . 113.0 no
C911 . C916 . H9161 . 106.8 no
C915 . C916 . H9162 . 116.3 no
C911 . C916 . H9162 . 103.2 no
H9161 . C916 . H9162 . 109.7 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
C6 . H61 . O40 1_556 131 0.93 2.43 3.119(2) yes
C32 . H323 . O39 . 128 0.95 2.43 3.103(3) yes
C32 . H322 . O41 . 122 0.95 2.53 3.142(3) yes
C44 . H441 . O41 3_556 167 0.96 2.57 3.506(9) yes
C144 . H441 . O41 3_556 143 1.09 2.57 3.500(9) yes
C48 . H483 . O36 1_455 148 0.96 2.37 3.225(3) yes
C52 . H521 . O35 2_665 165 0.93 2.58 3.486(3) yes
C55 . H551 . O36 3_455 150 0.94 2.54 3.391(9) yes
C56 . H561 . O36 3_455 150 0.95 2.56 3.416(9) yes
C157 . H1571 . O36 3_455 147 0.95 2.57 3.409(9) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 1 0 x .
1 2 0 x .
1 3 0 x .
0 4 0 x .
