# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_ua050_0ma
_database_code_depnum_ccdc_archive 'CCDC 2103128'
loop_
_audit_author_name
_audit_author_address
'Andrei Astashkin'
;University of Arizona
United States of America
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H42 O10 S, 2(H2 O)'
_chemical_formula_sum            'C22 H46 O12 S'
_chemical_formula_weight         534.65
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1293 0.1308 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.7335(18)
_cell_length_b                   4.8136(5)
_cell_length_c                   33.559(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.922(4)
_cell_angle_gamma                90
_cell_volume                     2683.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.507
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_av_unetI/netI     0.1587
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            61061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.471
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                6852
_reflns_number_total             11006
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 1908 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11006
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2351
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H4SA-O2S_$1
 1.9 with sigma of 0.02
 H1B-H2BA_$2
 2.2 with sigma of 0.02
 H1B-H2SB
 2.2 with sigma of 0.02
 H2SB-H2A_$3
 2.2 with sigma of 0.02
 H2SA-H2A_$3
 2.2 with sigma of 0.02
 H8B_$4-H3A
 2.2 with sigma of 0.02
 H8A_$4-H10C_$5
 2.2 with sigma of 0.02
 O2S-H1B
 1.9 with sigma of 0.02
 H9A-H10C_$6
 2.3 with sigma of 0.02
3.a Free rotating group:
 O2S(H2SA,H2SB), O4S(H4SA,H4SB), O1S(H1SA,H1SB), O3S(H3SA,H3SB)
3.b Ternary CH refined with riding coordinates:
 C11B(H11B), C8A(H8AA), C9A(H9A), C4B(H4BA), C6A(H6A), C2A(H2AA), C9B(H9B),
 C6B(H6B), C7B(H7BA), C7A(H7AA), C3A(H3AA), C5B(H5B), C3B(H3BA), C8B(H8BA),
 C10A(H10B), C2B(H2BA), C11A(H11A), C5A(H5A), C4A(H4AA), C10B(H10D)
3.c Secondary CH2 refined with riding coordinates:
 C12B(H12C,H12D), C1A(H1AA,H1AB), C14B(H14C,H14D), C1B(H1BA,H1BB), C14A(H14A,
 H14B), C19B(H19C,H19D), C19A(H19A,H19B), C12A(H12A,H12B), C18B(H18C,H18D),
 C16A(H16A,H16B), C15A(H15A,H15B), C16B(H16C,H16D), C17A(H17A,H17B), C13B(H13C,
 H13D), C17B(H17C,H17D), C15B(H15C,H15D), C21B(H21C,H21D), C18A(H18A,H18B),
 C20A(H20A,H20B), C20B(H20C,H20D), C21A(H21A,H21B), C13A(H13A,H13B)
3.d Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
3.e Idealised tetrahedral OH refined as rotating group:
 O8A(H8A), O1A(H1A), O4B(H4B), O10B(H10C), O2A(H2A), O2B(H2B), O1B(H1B),
 O3B(H3B), O8B(H8B), O3A(H3A), O4A(H4A), O10A(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.82207(13) -0.4119(4) 0.66738(6) 0.0420(5) Uani 1 1 d . . . . .
S1B S 0.40725(13) 0.4507(5) 0.74835(7) 0.0485(6) Uani 1 1 d . . . . .
O6B O 0.6920(3) 0.9105(10) 0.84527(13) 0.0282(11) Uani 1 1 d . . . . .
O5A O 1.0756(3) 0.3740(10) 0.82276(15) 0.0311(11) Uani 1 1 d . . . . .
O5B O 0.6969(3) 0.9792(10) 0.91246(13) 0.0309(11) Uani 1 1 d . . . . .
O6A O 1.0851(3) 0.1912(10) 0.76127(15) 0.0328(12) Uani 1 1 d . . . . .
O8A O 0.8005(3) -0.0120(11) 0.73749(15) 0.0356(12) Uani 1 1 d . . . . .
H8A H 0.7965 0.0461 0.7608 0.053 Uiso 1 1 calc DGR . . . .
O1A O 0.9659(3) 0.4316(12) 0.87574(15) 0.0392(12) Uani 1 1 d . . . . .
H1A H 0.9504 0.3744 0.8972 0.059 Uiso 1 1 calc GR . . . .
O9B O 0.5603(3) 0.4989(10) 0.77329(15) 0.0373(13) Uani 1 1 d . . . . .
O4B O 0.8596(3) 0.8216(11) 0.85326(15) 0.0361(12) Uani 1 1 d . . . . .
H4B H 0.8559 0.6495 0.8567 0.054 Uiso 1 1 calc GR . . . .
O9A O 0.9721(3) -0.2726(10) 0.69089(15) 0.0371(13) Uani 1 1 d . . . . .
O7A O 0.9312(3) 0.1036(13) 0.79683(16) 0.0408(14) Uani 1 1 d . . . . .
O10B O 0.7192(3) 0.4994(11) 0.74346(15) 0.0412(13) Uani 1 1 d . . . . .
H10C H 0.7625 0.5847 0.7420 0.062 Uiso 1 1 calc DGR . . . .
O2A O 1.2176(3) 0.4542(12) 0.91301(14) 0.0393(12) Uani 1 1 d . . . . .
H2A H 1.1863 0.5372 0.9267 0.059 Uiso 1 1 calc DGR . . . .
O2B O 0.8577(3) 0.9740(11) 0.99514(15) 0.0424(14) Uani 1 1 d . . . . .
H2B H 0.9062 1.0228 0.9972 0.064 Uiso 1 1 calc GR . . . .
O1B O 0.6736(3) 1.3036(11) 0.98179(16) 0.0407(13) Uani 1 1 d . . . . .
H1B H 0.7077 1.3684 0.9998 0.061 Uiso 1 1 calc DGR . . . .
O3B O 0.9439(3) 1.0340(12) 0.92705(16) 0.0442(15) Uani 1 1 d . . . . .
H3B H 0.9757 0.9134 0.9200 0.066 Uiso 1 1 calc GR . . . .
O8B O 0.4059(3) 0.8722(12) 0.81990(18) 0.0473(15) Uani 1 1 d . . . . .
H8B H 0.3706 0.7750 0.8291 0.071 Uiso 1 1 calc DGR . . . .
O3A O 1.3178(3) 0.4442(14) 0.84902(17) 0.0490(15) Uani 1 1 d . . . . .
H3A H 1.3510 0.3352 0.8404 0.073 Uiso 1 1 calc DGR . . . .
O7B O 0.5374(3) 0.9054(14) 0.87903(16) 0.0487(16) Uani 1 1 d . . . . .
O4A O 1.2483(3) 0.0939(16) 0.78214(17) 0.0551(17) Uani 1 1 d . . . . .
H4A H 1.2267 0.0837 0.7582 0.083 Uiso 1 1 calc GR . . . .
O2S O 0.7165(4) 1.4489(13) 1.05946(18) 0.0579(17) Uani 1 1 d D . . . .
H2SA H 0.7669 1.4578 1.0588 0.087 Uiso 1 1 d DG . . . .
H2SB H 0.7035 1.2831 1.0645 0.087 Uiso 1 1 d DG . . . .
O4S O 0.4141(4) 1.1780(15) 0.9091(2) 0.0614(18) Uani 1 1 d . . . . .
H4SA H 0.3786 1.0976 0.9196 0.092 Uiso 1 1 d DG . . . .
H4SB H 0.4569 1.1449 0.8986 0.092 Uiso 1 1 d G . . . .
O1S O 0.9083(4) 1.4602(14) 1.0266(2) 0.077(2) Uani 1 1 d . . . . .
H1SA H 0.8870 1.6069 1.0159 0.116 Uiso 1 1 d G . . . .
H1SB H 0.9497 1.4337 1.0146 0.116 Uiso 1 1 d G . . . .
C11B C 0.6311(4) 0.6596(15) 0.7888(2) 0.0299(17) Uani 1 1 d . . . . .
H11B H 0.6330 0.8358 0.7731 0.036 Uiso 1 1 calc R . . . .
O10A O 1.1757(4) -0.0055(16) 0.6989(2) 0.0688(19) Uani 1 1 d . . . . .
H10A H 1.1592 0.1547 0.7036 0.103 Uiso 1 1 calc GR . . . .
C8A C 0.9408(4) 0.0846(15) 0.7552(2) 0.0306(16) Uani 1 1 d . . . . .
H8AA H 0.9311 0.2710 0.7424 0.037 Uiso 1 1 calc R . . . .
C9A C 0.8800(4) -0.1186(14) 0.7359(2) 0.0296(16) Uani 1 1 d . . . . .
H9A H 0.8859 -0.2986 0.7508 0.036 Uiso 1 1 calc DR . . . .
C4B C 0.8662(4) 0.9222(16) 0.9247(2) 0.0324(17) Uani 1 1 d . . . . .
H4BA H 0.8715 0.7176 0.9295 0.039 Uiso 1 1 calc R . . . .
C6A C 1.1208(4) 0.1895(16) 0.8011(2) 0.0312(17) Uani 1 1 d . . . . .
H6A H 1.1197 -0.0022 0.8125 0.037 Uiso 1 1 calc R . . . .
C2A C 1.1027(4) 0.3732(15) 0.8650(2) 0.0320(17) Uani 1 1 d . . . . .
H2AA H 1.1010 0.1790 0.8754 0.038 Uiso 1 1 calc R . . . .
C9B C 0.4755(4) 0.7094(16) 0.8174(2) 0.0342(18) Uani 1 1 d . . . . .
H9B H 0.4710 0.5298 0.8319 0.041 Uiso 1 1 calc R . . . .
C6B C 0.7360(4) 0.8446(15) 0.8815(2) 0.0292(16) Uani 1 1 d . . . . .
H6B H 0.7383 0.6389 0.8857 0.035 Uiso 1 1 calc R . . . .
C7B C 0.6253(4) 0.7264(16) 0.8325(2) 0.0332(18) Uani 1 1 d . . . . .
H7BA H 0.6300 0.5524 0.8489 0.040 Uiso 1 1 calc R . . . .
C7A C 1.0264(4) -0.0175(15) 0.7491(2) 0.0285(15) Uani 1 1 d . . . . .
H7AA H 1.0393 -0.1911 0.7650 0.034 Uiso 1 1 calc R . . . .
C3A C 1.1888(4) 0.4799(15) 0.8718(2) 0.0323(17) Uani 1 1 d . . . . .
H3AA H 1.1897 0.6801 0.8639 0.039 Uiso 1 1 calc R . . . .
C5B C 0.8198(4) 0.9657(16) 0.8827(2) 0.0302(16) Uani 1 1 d . . . . .
H5B H 0.8163 1.1685 0.8762 0.036 Uiso 1 1 calc R . . . .
C3B C 0.8197(4) 1.0393(14) 0.9558(2) 0.0332(18) Uani 1 1 d . . . . .
H3BA H 0.8152 1.2454 0.9525 0.040 Uiso 1 1 calc R . . . .
C8B C 0.5464(4) 0.8747(17) 0.8373(2) 0.0344(18) Uani 1 1 d . . . . .
H8BA H 0.5466 1.0626 0.8246 0.041 Uiso 1 1 calc R . . . .
C12B C 0.7038(5) 0.4876(17) 0.7843(2) 0.0404(19) Uani 1 1 d . . . . .
H12C H 0.7507 0.5598 0.8020 0.048 Uiso 1 1 calc R . . . .
H12D H 0.6944 0.2929 0.7920 0.048 Uiso 1 1 calc R . . . .
C10A C 0.8932(4) -0.1693(16) 0.6922(2) 0.0357(18) Uani 1 1 d . . . . .
H10B H 0.8878 0.0115 0.6774 0.043 Uiso 1 1 calc R . . . .
C2B C 0.7358(4) 0.9103(15) 0.9518(2) 0.0328(17) Uani 1 1 d . . . . .
H2BA H 0.7412 0.7038 0.9540 0.039 Uiso 1 1 calc DR . . . .
C11A C 1.0328(4) -0.0717(16) 0.7050(2) 0.0366(18) Uani 1 1 d . . . . .
H11A H 1.0228 0.1050 0.6895 0.044 Uiso 1 1 calc R . . . .
C5A C 1.2062(4) 0.2926(18) 0.8033(2) 0.0391(19) Uani 1 1 d . . . . .
H5A H 1.2073 0.4783 0.7900 0.047 Uiso 1 1 calc R . . . .
C1A C 1.0449(4) 0.5473(16) 0.8841(2) 0.0383(19) Uani 1 1 d . . . . .
H1AA H 1.0608 0.5544 0.9134 0.046 Uiso 1 1 calc R . . . .
H1AB H 1.0453 0.7391 0.8735 0.046 Uiso 1 1 calc R . . . .
C14B C 0.3211(5) 0.5090(18) 0.6740(3) 0.051(2) Uani 1 1 d . . . . .
H14C H 0.3399 0.3210 0.6677 0.061 Uiso 1 1 calc R . . . .
H14D H 0.2717 0.4878 0.6873 0.061 Uiso 1 1 calc R . . . .
C4A C 1.2421(4) 0.3147(17) 0.8468(2) 0.0367(19) Uani 1 1 d . . . . .
H4AA H 1.2494 0.1233 0.8582 0.044 Uiso 1 1 calc R . . . .
C1B C 0.6801(5) 1.0111(15) 0.9812(2) 0.0395(19) Uani 1 1 d . . . . .
H1BA H 0.6260 0.9298 0.9739 0.047 Uiso 1 1 calc R . . . .
H1BB H 0.7006 0.9448 1.0085 0.047 Uiso 1 1 calc R . . . .
C10B C 0.4871(4) 0.6525(16) 0.7739(2) 0.0380(19) Uani 1 1 d . . . . .
H10D H 0.4913 0.8329 0.7595 0.046 Uiso 1 1 calc R . . . .
C14A C 0.7305(5) -0.4060(18) 0.5939(2) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.7462 -0.6024 0.5909 0.056 Uiso 1 1 calc R . . . .
H14B H 0.6825 -0.4023 0.6085 0.056 Uiso 1 1 calc R . . . .
C19B C 0.1365(5) 0.7140(19) 0.4987(3) 0.049(2) Uani 1 1 d . . . . .
H19C H 0.1189 0.9039 0.5050 0.059 Uiso 1 1 calc R . . . .
H19D H 0.1862 0.7327 0.4857 0.059 Uiso 1 1 calc R . . . .
C19A C 0.5412(6) -0.3099(19) 0.4175(3) 0.051(2) Uani 1 1 d . . . . .
H19A H 0.5914 -0.3217 0.4047 0.061 Uiso 1 1 calc R . . . .
H19B H 0.5283 -0.1106 0.4202 0.061 Uiso 1 1 calc R . . . .
C12A C 1.1120(5) -0.192(2) 0.6972(3) 0.050(2) Uani 1 1 d . . . . .
H12A H 1.1265 -0.3419 0.7170 0.060 Uiso 1 1 calc R . . . .
H12B H 1.1051 -0.2787 0.6702 0.060 Uiso 1 1 calc R . . . .
C18B C 0.1574(6) 0.5647(19) 0.5374(3) 0.052(2) Uani 1 1 d . . . . .
H18C H 0.1750 0.3748 0.5312 0.063 Uiso 1 1 calc R . . . .
H18D H 0.1077 0.5461 0.5505 0.063 Uiso 1 1 calc R . . . .
C16A C 0.6420(5) -0.4173(18) 0.5266(2) 0.047(2) Uani 1 1 d . . . . .
H16A H 0.6558 -0.6160 0.5240 0.057 Uiso 1 1 calc R . . . .
H16B H 0.5927 -0.4071 0.5401 0.057 Uiso 1 1 calc R . . . .
C15A C 0.7097(6) -0.2756(17) 0.5526(3) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.6948 -0.0788 0.5561 0.060 Uiso 1 1 calc R . . . .
H15B H 0.7583 -0.2785 0.5385 0.060 Uiso 1 1 calc R . . . .
C16B C 0.2399(5) 0.5339(19) 0.6057(3) 0.050(2) Uani 1 1 d . . . . .
H16C H 0.1895 0.5100 0.6181 0.061 Uiso 1 1 calc R . . . .
H16D H 0.2595 0.3466 0.5996 0.061 Uiso 1 1 calc R . . . .
O3S O 0.5096(5) 1.406(2) 0.9775(3) 0.091(2) Uani 1 1 d . . . . .
H3SA H 0.4723 1.3055 0.9610 0.137 Uiso 1 1 d G . . . .
H3SB H 0.5368 1.4676 0.9596 0.137 Uiso 1 1 d G . . . .
C17A C 0.6242(6) -0.2967(18) 0.4857(3) 0.053(2) Uani 1 1 d . . . . .
H17A H 0.6738 -0.3064 0.4723 0.063 Uiso 1 1 calc R . . . .
H17B H 0.6108 -0.0979 0.4884 0.063 Uiso 1 1 calc R . . . .
C13B C 0.3851(5) 0.6500(19) 0.7025(3) 0.051(2) Uani 1 1 d . . . . .
H13C H 0.3665 0.8380 0.7090 0.061 Uiso 1 1 calc R . . . .
H13D H 0.4347 0.6706 0.6894 0.061 Uiso 1 1 calc R . . . .
C17B C 0.2210(6) 0.6909(18) 0.5671(3) 0.049(2) Uani 1 1 d . . . . .
H17C H 0.2037 0.8809 0.5734 0.059 Uiso 1 1 calc R . . . .
H17D H 0.2710 0.7081 0.5543 0.059 Uiso 1 1 calc R . . . .
C15B C 0.3010(6) 0.6686(19) 0.6356(2) 0.051(2) Uani 1 1 d . . . . .
H15C H 0.2809 0.8546 0.6422 0.061 Uiso 1 1 calc R . . . .
H15D H 0.3511 0.6958 0.6231 0.061 Uiso 1 1 calc R . . . .
C21B C 0.0510(6) 0.7491(19) 0.4309(3) 0.050(2) Uani 1 1 d . . . . .
H21C H 0.1001 0.7752 0.4176 0.060 Uiso 1 1 calc R . . . .
H21D H 0.0321 0.9357 0.4379 0.060 Uiso 1 1 calc R . . . .
C18A C 0.5566(5) -0.4339(19) 0.4587(2) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.5695 -0.6334 0.4562 0.059 Uiso 1 1 calc R . . . .
H18B H 0.5066 -0.4212 0.4717 0.059 Uiso 1 1 calc R . . . .
C20A C 0.4739(6) -0.4452(19) 0.3899(3) 0.054(2) Uani 1 1 d . . . . .
H20A H 0.4231 -0.4258 0.4020 0.065 Uiso 1 1 calc R . . . .
H20B H 0.4856 -0.6461 0.3881 0.065 Uiso 1 1 calc R . . . .
C20B C 0.0736(5) 0.5909(19) 0.4691(3) 0.050(2) Uani 1 1 d . . . . .
H20C H 0.0244 0.5655 0.4824 0.059 Uiso 1 1 calc R . . . .
H20D H 0.0921 0.4039 0.4620 0.059 Uiso 1 1 calc R . . . .
C21A C 0.4615(6) -0.325(2) 0.3476(3) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.4483 -0.1251 0.3495 0.075 Uiso 1 1 calc R . . . .
H21B H 0.5131 -0.3378 0.3360 0.075 Uiso 1 1 calc R . . . .
C13A C 0.8000(6) -0.2479(17) 0.6183(2) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.7845 -0.0515 0.6216 0.056 Uiso 1 1 calc R . . . .
H13B H 0.8483 -0.2524 0.6040 0.056 Uiso 1 1 calc R . . . .
C22A C 0.3971(6) -0.461(2) 0.3192(3) 0.068(3) Uani 1 1 d . . . . .
H22A H 0.3941 -0.3702 0.2929 0.101 Uiso 1 1 calc GR . . . .
H22B H 0.3451 -0.4428 0.3297 0.101 Uiso 1 1 calc GR . . . .
H22C H 0.4099 -0.6579 0.3164 0.101 Uiso 1 1 calc GR . . . .
C22B C -0.0125(6) 0.619(2) 0.4013(3) 0.066(3) Uani 1 1 d . . . . .
H22D H -0.0306 0.7540 0.3803 0.099 Uiso 1 1 calc GR . . . .
H22E H -0.0582 0.5626 0.4152 0.099 Uiso 1 1 calc GR . . . .
H22F H 0.0099 0.4558 0.3892 0.099 Uiso 1 1 calc GR . . . .
H7B H 0.590(7) 0.96(3) 0.893(3) 0.10(4) Uiso 1 1 d . . . . .
H7A H 0.957(6) 0.25(2) 0.804(3) 0.06(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C10A 1.798(8) . ?
S1A C13A 1.824(8) . ?
S1B C10B 1.786(7) . ?
S1B C13B 1.814(9) . ?
O6B C6B 1.381(8) . ?
O6B C7B 1.448(8) . ?
O5A C6A 1.422(9) . ?
O5A C2A 1.434(8) . ?
O5B C6B 1.444(9) . ?
O5B C2B 1.438(8) . ?
O6A C6A 1.397(8) . ?
O6A C7A 1.430(8) . ?
O8A H8A 0.8400 . ?
O8A C9A 1.433(8) . ?
O1A H1A 0.8400 . ?
O1A C1A 1.430(9) . ?
O9B C11B 1.457(8) . ?
O9B C10B 1.433(9) . ?
O4B H4B 0.8400 . ?
O4B C5B 1.435(9) . ?
O9A C10A 1.416(9) . ?
O9A C11A 1.440(9) . ?
O7A C8A 1.427(9) . ?
O7A H7A 0.86(11) . ?
O10B H10C 0.8400 . ?
O10B C12B 1.425(9) . ?
O2A H2A 0.8400 . ?
O2A C3A 1.415(8) . ?
O2B H2B 0.8400 . ?
O2B C3B 1.430(8) . ?
O1B H1B 0.8400 . ?
O1B C1B 1.412(9) . ?
O3B H3B 0.8400 . ?
O3B C4B 1.401(8) . ?
O8B H8B 0.8400 . ?
O8B C9B 1.416(9) . ?
O3A H3A 0.8400 . ?
O3A C4A 1.405(9) . ?
O7B C8B 1.433(9) . ?
O7B H7B 0.98(12) . ?
O4A H4A 0.8400 . ?
O4A C5A 1.427(10) . ?
O2S H2SA 0.8484 . ?
O2S H2SB 0.8501 . ?
O4S H4SA 0.8216 . ?
O4S H4SB 0.8502 . ?
O1S H1SA 0.8502 . ?
O1S H1SB 0.8504 . ?
C11B H11B 1.0000 . ?
C11B C7B 1.517(11) . ?
C11B C12B 1.494(11) . ?
O10A H10A 0.8400 . ?
O10A C12A 1.391(11) . ?
C8A H8AA 1.0000 . ?
C8A C9A 1.501(9) . ?
C8A C7A 1.551(10) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.529(11) . ?
C4B H4BA 1.0000 . ?
C4B C5B 1.540(9) . ?
C4B C3B 1.485(11) . ?
C6A H6A 1.0000 . ?
C6A C5A 1.507(10) . ?
C2A H2AA 1.0000 . ?
C2A C3A 1.521(10) . ?
C2A C1A 1.483(11) . ?
C9B H9B 1.0000 . ?
C9B C8B 1.516(10) . ?
C9B C10B 1.519(11) . ?
C6B H6B 1.0000 . ?
C6B C5B 1.515(9) . ?
C7B H7BA 1.0000 . ?
C7B C8B 1.527(10) . ?
C7A H7AA 1.0000 . ?
C7A C11A 1.519(10) . ?
C3A H3AA 1.0000 . ?
C3A C4A 1.521(11) . ?
C5B H5B 1.0000 . ?
C3B H3BA 1.0000 . ?
C3B C2B 1.525(10) . ?
C8B H8BA 1.0000 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C10A H10B 1.0000 . ?
C2B H2BA 1.0000 . ?
C2B C1B 1.517(12) . ?
C11A H11A 1.0000 . ?
C11A C12A 1.499(11) . ?
C5A H5A 1.0000 . ?
C5A C4A 1.514(11) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C13B 1.509(11) . ?
C14B C15B 1.502(12) . ?
C4A H4AA 1.0000 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C10B H10D 1.0000 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.524(12) . ?
C14A C13A 1.540(11) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C18B 1.487(12) . ?
C19B C20B 1.480(11) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C18A 1.501(12) . ?
C19A C20A 1.516(12) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C17B 1.496(11) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C15A 1.507(11) . ?
C16A C17A 1.486(12) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.502(12) . ?
C16B C15B 1.492(11) . ?
O3S H3SA 0.9214 . ?
O3S H3SB 0.8503 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.513(12) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C20B 1.500(12) . ?
C21B C22B 1.501(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.524(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.502(12) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10A S1A C13A 100.8(4) . . ?
C10B S1B C13B 100.6(4) . . ?
C6B O6B C7B 115.4(5) . . ?
C6A O5A C2A 112.3(5) . . ?
C2B O5B C6B 111.2(5) . . ?
C6A O6A C7A 118.0(5) . . ?
C9A O8A H8A 109.5 . . ?
C1A O1A H1A 109.5 . . ?
C10B O9B C11B 112.3(5) . . ?
C5B O4B H4B 109.5 . . ?
C10A O9A C11A 112.1(5) . . ?
C8A O7A H7A 103(7) . . ?
C12B O10B H10C 109.5 . . ?
C3A O2A H2A 109.5 . . ?
C3B O2B H2B 109.5 . . ?
C1B O1B H1B 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C9B O8B H8B 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C8B O7B H7B 107(7) . . ?
C5A O4A H4A 109.5 . . ?
H2SA O2S H2SB 109.4 . . ?
H4SA O4S H4SB 140.9 . . ?
H1SA O1S H1SB 104.5 . . ?
O9B C11B H11B 109.8 . . ?
O9B C11B C7B 108.3(6) . . ?
O9B C11B C12B 107.8(6) . . ?
C7B C11B H11B 109.8 . . ?
C12B C11B H11B 109.8 . . ?
C12B C11B C7B 111.3(6) . . ?
C12A O10A H10A 109.5 . . ?
O7A C8A H8AA 109.4 . . ?
O7A C8A C9A 108.4(6) . . ?
O7A C8A C7A 111.3(5) . . ?
C9A C8A H8AA 109.4 . . ?
C9A C8A C7A 108.9(6) . . ?
C7A C8A H8AA 109.4 . . ?
O8A C9A C8A 109.5(6) . . ?
O8A C9A H9A 109.1 . . ?
O8A C9A C10A 109.6(5) . . ?
C8A C9A H9A 109.1 . . ?
C8A C9A C10A 110.5(6) . . ?
C10A C9A H9A 109.1 . . ?
O3B C4B H4BA 107.8 . . ?
O3B C4B C5B 111.2(6) . . ?
O3B C4B C3B 112.1(6) . . ?
C5B C4B H4BA 107.8 . . ?
C3B C4B H4BA 107.8 . . ?
C3B C4B C5B 110.1(6) . . ?
O5A C6A H6A 110.2 . . ?
O5A C6A C5A 109.2(6) . . ?
O6A C6A O5A 107.0(5) . . ?
O6A C6A H6A 110.2 . . ?
O6A C6A C5A 109.8(6) . . ?
C5A C6A H6A 110.2 . . ?
O5A C2A H2AA 109.2 . . ?
O5A C2A C3A 109.2(6) . . ?
O5A C2A C1A 106.3(6) . . ?
C3A C2A H2AA 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A C3A 113.6(6) . . ?
O8B C9B H9B 109.8 . . ?
O8B C9B C8B 106.8(6) . . ?
O8B C9B C10B 111.0(6) . . ?
C8B C9B H9B 109.8 . . ?
C8B C9B C10B 109.6(6) . . ?
C10B C9B H9B 109.8 . . ?
O6B C6B O5B 106.9(5) . . ?
O6B C6B H6B 110.9 . . ?
O6B C6B C5B 109.1(6) . . ?
O5B C6B H6B 110.9 . . ?
O5B C6B C5B 107.9(5) . . ?
C5B C6B H6B 110.9 . . ?
O6B C7B C11B 106.2(6) . . ?
O6B C7B H7BA 110.2 . . ?
O6B C7B C8B 109.2(6) . . ?
C11B C7B H7BA 110.2 . . ?
C11B C7B C8B 110.9(6) . . ?
C8B C7B H7BA 110.2 . . ?
O6A C7A C8A 110.7(6) . . ?
O6A C7A H7AA 109.8 . . ?
O6A C7A C11A 105.8(5) . . ?
C8A C7A H7AA 109.8 . . ?
C11A C7A C8A 111.0(5) . . ?
C11A C7A H7AA 109.8 . . ?
O2A C3A C2A 108.8(6) . . ?
O2A C3A H3AA 109.2 . . ?
O2A C3A C4A 109.9(6) . . ?
C2A C3A H3AA 109.2 . . ?
C4A C3A C2A 110.4(6) . . ?
C4A C3A H3AA 109.2 . . ?
O4B C5B C4B 109.8(6) . . ?
O4B C5B C6B 107.6(6) . . ?
O4B C5B H5B 110.0 . . ?
C4B C5B H5B 110.0 . . ?
C6B C5B C4B 109.5(6) . . ?
C6B C5B H5B 110.0 . . ?
O2B C3B C4B 110.7(6) . . ?
O2B C3B H3BA 109.8 . . ?
O2B C3B C2B 107.1(6) . . ?
C4B C3B H3BA 109.8 . . ?
C4B C3B C2B 109.7(6) . . ?
C2B C3B H3BA 109.8 . . ?
O7B C8B C9B 108.5(6) . . ?
O7B C8B C7B 110.2(6) . . ?
O7B C8B H8BA 109.2 . . ?
C9B C8B C7B 110.4(6) . . ?
C9B C8B H8BA 109.2 . . ?
C7B C8B H8BA 109.2 . . ?
O10B C12B C11B 108.6(6) . . ?
O10B C12B H12C 110.0 . . ?
O10B C12B H12D 110.0 . . ?
C11B C12B H12C 110.0 . . ?
C11B C12B H12D 110.0 . . ?
H12C C12B H12D 108.3 . . ?
S1A C10A H10B 108.7 . . ?
O9A C10A S1A 109.0(5) . . ?
O9A C10A C9A 109.1(5) . . ?
O9A C10A H10B 108.7 . . ?
C9A C10A S1A 112.5(5) . . ?
C9A C10A H10B 108.7 . . ?
O5B C2B C3B 107.3(6) . . ?
O5B C2B H2BA 109.0 . . ?
O5B C2B C1B 106.1(6) . . ?
C3B C2B H2BA 109.0 . . ?
C1B C2B C3B 116.3(6) . . ?
C1B C2B H2BA 109.0 . . ?
O9A C11A C7A 107.8(6) . . ?
O9A C11A H11A 109.5 . . ?
O9A C11A C12A 106.6(6) . . ?
C7A C11A H11A 109.5 . . ?
C12A C11A C7A 113.9(6) . . ?
C12A C11A H11A 109.5 . . ?
O4A C5A C6A 106.1(7) . . ?
O4A C5A H5A 109.9 . . ?
O4A C5A C4A 111.4(6) . . ?
C6A C5A H5A 109.9 . . ?
C6A C5A C4A 109.5(6) . . ?
C4A C5A H5A 109.9 . . ?
O1A C1A C2A 109.3(6) . . ?
O1A C1A H1AA 109.8 . . ?
O1A C1A H1AB 109.8 . . ?
C2A C1A H1AA 109.8 . . ?
C2A C1A H1AB 109.8 . . ?
H1AA C1A H1AB 108.3 . . ?
H14C C14B H14D 107.9 . . ?
C13B C14B H14C 109.1 . . ?
C13B C14B H14D 109.1 . . ?
C15B C14B H14C 109.1 . . ?
C15B C14B H14D 109.1 . . ?
C15B C14B C13B 112.4(7) . . ?
O3A C4A C3A 108.9(6) . . ?
O3A C4A C5A 109.5(6) . . ?
O3A C4A H4AA 108.8 . . ?
C3A C4A H4AA 108.8 . . ?
C5A C4A C3A 112.2(6) . . ?
C5A C4A H4AA 108.8 . . ?
O1B C1B C2B 112.5(7) . . ?
O1B C1B H1BA 109.1 . . ?
O1B C1B H1BB 109.1 . . ?
C2B C1B H1BA 109.1 . . ?
C2B C1B H1BB 109.1 . . ?
H1BA C1B H1BB 107.8 . . ?
S1B C10B H10D 109.4 . . ?
O9B C10B S1B 107.7(5) . . ?
O9B C10B C9B 108.4(6) . . ?
O9B C10B H10D 109.4 . . ?
C9B C10B S1B 112.6(5) . . ?
C9B C10B H10D 109.4 . . ?
H14A C14A H14B 108.1 . . ?
C15A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
C15A C14A C13A 110.8(7) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H19C C19B H19D 107.2 . . ?
C18B C19B H19C 107.9 . . ?
C18B C19B H19D 107.9 . . ?
C20B C19B H19C 107.9 . . ?
C20B C19B H19D 107.9 . . ?
C20B C19B C18B 117.7(8) . . ?
H19A C19A H19B 107.5 . . ?
C18A C19A H19A 108.5 . . ?
C18A C19A H19B 108.5 . . ?
C18A C19A C20A 115.1(8) . . ?
C20A C19A H19A 108.5 . . ?
C20A C19A H19B 108.5 . . ?
O10A C12A C11A 115.6(8) . . ?
O10A C12A H12A 108.4 . . ?
O10A C12A H12B 108.4 . . ?
C11A C12A H12A 108.4 . . ?
C11A C12A H12B 108.4 . . ?
H12A C12A H12B 107.4 . . ?
C19B C18B H18C 108.0 . . ?
C19B C18B H18D 108.0 . . ?
C19B C18B C17B 117.3(8) . . ?
H18C C18B H18D 107.2 . . ?
C17B C18B H18C 108.0 . . ?
C17B C18B H18D 108.0 . . ?
H16A C16A H16B 107.6 . . ?
C15A C16A H16A 108.7 . . ?
C15A C16A H16B 108.7 . . ?
C17A C16A H16A 108.7 . . ?
C17A C16A H16B 108.7 . . ?
C17A C16A C15A 114.2(8) . . ?
C14A C15A H15A 108.6 . . ?
C14A C15A H15B 108.6 . . ?
C16A C15A C14A 114.5(7) . . ?
C16A C15A H15A 108.6 . . ?
C16A C15A H15B 108.6 . . ?
H15A C15A H15B 107.6 . . ?
H16C C16B H16D 107.6 . . ?
C17B C16B H16C 108.6 . . ?
C17B C16B H16D 108.6 . . ?
C15B C16B H16C 108.6 . . ?
C15B C16B H16D 108.6 . . ?
C15B C16B C17B 114.7(8) . . ?
H3SA O3S H3SB 97.9 . . ?
C16A C17A H17A 108.4 . . ?
C16A C17A H17B 108.4 . . ?
C16A C17A C18A 115.7(8) . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A H17A 108.4 . . ?
C18A C17A H17B 108.4 . . ?
S1B C13B H13C 109.5 . . ?
S1B C13B H13D 109.5 . . ?
C14B C13B S1B 110.9(6) . . ?
C14B C13B H13C 109.5 . . ?
C14B C13B H13D 109.5 . . ?
H13C C13B H13D 108.0 . . ?
C18B C17B C16B 115.5(8) . . ?
C18B C17B H17C 108.4 . . ?
C18B C17B H17D 108.4 . . ?
C16B C17B H17C 108.4 . . ?
C16B C17B H17D 108.4 . . ?
H17C C17B H17D 107.5 . . ?
C14B C15B H15C 108.6 . . ?
C14B C15B H15D 108.6 . . ?
C16B C15B C14B 114.7(8) . . ?
C16B C15B H15C 108.6 . . ?
C16B C15B H15D 108.6 . . ?
H15C C15B H15D 107.6 . . ?
H21C C21B H21D 107.4 . . ?
C20B C21B H21C 108.3 . . ?
C20B C21B H21D 108.3 . . ?
C20B C21B C22B 116.1(8) . . ?
C22B C21B H21C 108.3 . . ?
C22B C21B H21D 108.3 . . ?
C19A C18A C17A 114.3(8) . . ?
C19A C18A H18A 108.7 . . ?
C19A C18A H18B 108.7 . . ?
C17A C18A H18A 108.7 . . ?
C17A C18A H18B 108.7 . . ?
H18A C18A H18B 107.6 . . ?
C19A C20A H20A 108.7 . . ?
C19A C20A H20B 108.7 . . ?
C19A C20A C21A 114.4(8) . . ?
H20A C20A H20B 107.6 . . ?
C21A C20A H20A 108.7 . . ?
C21A C20A H20B 108.7 . . ?
C19B C20B C21B 117.1(8) . . ?
C19B C20B H20C 108.0 . . ?
C19B C20B H20D 108.0 . . ?
C21B C20B H20C 108.0 . . ?
C21B C20B H20D 108.0 . . ?
H20C C20B H20D 107.3 . . ?
C20A C21A H21A 108.4 . . ?
C20A C21A H21B 108.4 . . ?
H21A C21A H21B 107.4 . . ?
C22A C21A C20A 115.6(9) . . ?
C22A C21A H21A 108.4 . . ?
C22A C21A H21B 108.4 . . ?
S1A C13A H13A 109.9 . . ?
S1A C13A H13B 109.9 . . ?
C14A C13A S1A 108.9(6) . . ?
C14A C13A H13A 109.9 . . ?
C14A C13A H13B 109.9 . . ?
H13A C13A H13B 108.3 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ua051_0ma
_database_code_depnum_ccdc_archive 'CCDC 2103513'
loop_
_audit_author_name
_audit_author_address
'Andrei Astashkin'
;University of Arizona
United States of America
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H46 O10 S, 2(H2 O)'
_chemical_formula_sum            'C24 H50 O12 S'
_chemical_formula_weight         562.70
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1293 0.1308 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.720(2)
_cell_length_b                   4.8154(6)
_cell_length_c                   35.655(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.369(5)
_cell_angle_gamma                90
_cell_volume                     2862.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2872
_diffrn_reflns_av_unetI/netI     0.2351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            63675
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         1.423
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                5382
_reflns_number_total             11712
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.9.0'
_computing_data_reduction        'Bruker SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 1404 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         11712
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1992
_refine_ls_R_factor_gt           0.0872
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2382
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3B_$1-H1SA
 1.9 with sigma of 0.02
 O2B_$2-H1SB
 1.9 with sigma of 0.02
 O5A-H7A
 1.9 with sigma of 0.02
 O5B-H7B
 1.9 with sigma of 0.02
 H2SB-O3S
 1.9 with sigma of 0.02
 O2A_$3-H2SA
 1.9 with sigma of 0.02
 O2S-H2SB
 0.9 with sigma of 0.02
 O2S-H2SA
 0.9 with sigma of 0.02
 O1S-H1SB
 0.9 with sigma of 0.02
 O1S-H1SA
 0.9 with sigma of 0.02
 H3SB-O7B_$4
 1.9 with sigma of 0.02
 H4SA-O1B
 1.9 with sigma of 0.02
 H4SB-O4S_$5
 1.9 with sigma of 0.02
 O4S-H4SA
 0.9 with sigma of 0.02
 O4S-H4SB
 0.9 with sigma of 0.02
 O3S-H3SB
 0.9 with sigma of 0.02
 O3S-H3SA
 0.9 with sigma of 0.02
 O1B-H1B
 0.9 with sigma of 0.02
 O2B-H2B
 0.9 with sigma of 0.02
 O7B-H7B
 0.9 with sigma of 0.02
 O7A-H7A
 0.9 with sigma of 0.02
 O7A_$2-H4B
 1.9 with sigma of 0.02
 H4B-O4B
 0.9 with sigma of 0.02
 O1A-H1A
 0.9 with sigma of 0.02
 H10C-O8A
 2 with sigma of 0.02
 H3SA-H2SB
 2.3 with sigma of 0.02
 H1B-H1BB
 2 with sigma of 0.02
 H2SA-H2SB
 1.5 with sigma of 0.04
 H1SA-H1SB
 1.5 with sigma of 0.04
 H4SB-H4SA
 1.5 with sigma of 0.04
 H3SB-H3SA
 1.5 with sigma of 0.04
 H1A-C1A
 1.9 with sigma of 0.04
3.a Ternary CH refined with riding coordinates:
 C5B(H5B), C11B(H11B), C9A(H9A), C2A(H2AA), C3B(H3BA), C4B(H4BA), C3A(H3AA),
 C6A(H6A), C9B(H9B), C11A(H11A), C6B(H6B), C2B(H2BA), C7B(H7BA), C10A(H10B),
 C8A(H8AA), C7A(H7AA), C10B(H10D), C4A(H4AA), C8B(H8BA), C5A(H5A)
3.b Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C1A(H1AA,H1AB), C12B(H12C,H12D), C21B(H21C,H21D), C15A(H15A,
 H15B), C14B(H14C,H14D), C18A(H18A,H18B), C1B(H1BA,H1BB), C18B(H18C,H18D),
 C22B(H22C,H22D), C16A(H16A,H16B), C13A(H13A,H13B), C22A(H22A,H22B), C19B(H19C,
 H19D), C12A(H12A,H12B), C21A(H21A,H21B), C20B(H20C,H20D), C17A(H17A,H17B),
 C17B(H17C,H17D), C20A(H20A,H20B), C16B(H16C,H16D), C13B(H13C,H13D), C19A(H19A,
 H19B), C23A(H23A,H23B), C23B(H23C,H23D), C15B(H15C,H15D)
3.c Idealised Me refined as rotating group:
 C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F)
3.d Idealised tetrahedral OH refined as rotating group:
 O8A(H8A), O10B(H10C), O2A(H2A), O3B(H3B), O8B(H8B), O3A(H3A), O4A(H4A),
 O10A(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.85171(16) -0.1171(5) 0.68788(8) 0.0472(7) Uani 1 1 d . . . . .
S1B S 0.42933(15) 0.7468(6) 0.76403(8) 0.0542(8) Uani 1 1 d . . . . .
O6B O 0.7052(3) 1.2069(12) 0.85509(16) 0.0337(15) Uani 1 1 d . . . . .
O5B O 0.7041(3) 1.2729(13) 0.91731(16) 0.0349(15) Uani 1 1 d D . . . .
O4B O 0.8728(3) 1.1171(13) 0.86285(18) 0.0391(16) Uani 1 1 d D . . . .
H4B H 0.888(5) 1.248(13) 0.847(2) 0.059 Uiso 1 1 d DR . . . .
O9B O 0.5813(3) 0.7965(13) 0.78747(17) 0.0397(16) Uani 1 1 d . . . . .
O6A O 1.1061(3) 0.4902(13) 0.77614(17) 0.0372(15) Uani 1 1 d . . . . .
O9A O 1.0001(4) 0.0234(13) 0.71005(17) 0.0400(16) Uani 1 1 d . . . . .
O5A O 1.0908(3) 0.6693(12) 0.83353(17) 0.0361(15) Uani 1 1 d D . . . .
O8A O 0.8240(3) 0.2875(13) 0.75398(19) 0.0425(16) Uani 1 1 d D . . . .
H8A H 0.791556 0.160322 0.754744 0.064 Uiso 1 1 calc GR . . . .
O1A O 0.9770(3) 0.7262(14) 0.88380(18) 0.0422(16) Uani 1 1 d D . . . .
H1A H 0.943(3) 0.865(12) 0.889(3) 0.063 Uiso 1 1 d DR . . . .
O2B O 0.8580(4) 1.2729(14) 0.99519(17) 0.0451(17) Uani 1 1 d D . . . .
H2B H 0.887(5) 1.414(15) 1.005(3) 0.068 Uiso 1 1 d DR . . . .
O10B O 0.7418(3) 0.7973(13) 0.75919(17) 0.0427(16) Uani 1 1 d . . . . .
H10C H 0.772150 0.669769 0.754702 0.064 Uiso 1 1 calc DGR . . . .
O1B O 0.6757(4) 1.5988(14) 0.9830(2) 0.0474(18) Uani 1 1 d D . . . .
H1B H 0.696(6) 1.660(6) 1.0059(13) 0.071 Uiso 1 1 d DR . . . .
O2A O 1.2247(4) 0.7470(14) 0.91847(17) 0.0450(16) Uani 1 1 d D . . . .
H2A H 1.227849 0.901922 0.928018 0.068 Uiso 1 1 calc GR . . . .
O3B O 0.9511(3) 1.3263(15) 0.93176(19) 0.0474(18) Uani 1 1 d D . . . .
H3B H 0.951378 1.478622 0.921485 0.071 Uiso 1 1 calc GR . . . .
O7A O 0.9483(4) 0.3996(14) 0.80917(18) 0.0445(17) Uani 1 1 d D . . . .
H7A H 0.990(3) 0.503(18) 0.818(3) 0.067 Uiso 1 1 d DR . . . .
O8B O 0.4216(4) 1.1658(14) 0.8309(2) 0.0512(19) Uani 1 1 d . . . . .
H8B H 0.389014 1.077459 0.842225 0.077 Uiso 1 1 calc GR . . . .
O3A O 1.3321(3) 0.7355(17) 0.85764(19) 0.0528(19) Uani 1 1 d . . . . .
H3A H 1.361848 0.657321 0.873672 0.079 Uiso 1 1 calc GR . . . .
O7B O 0.5476(3) 1.1996(17) 0.88660(18) 0.054(2) Uani 1 1 d D . . . .
H7B H 0.594(2) 1.266(19) 0.899(3) 0.081 Uiso 1 1 d DR . . . .
O4A O 1.2668(4) 0.3881(17) 0.7958(2) 0.058(2) Uani 1 1 d . . . . .
H4A H 1.314285 0.432547 0.797088 0.088 Uiso 1 1 calc GR . . . .
O2S O 0.7126(4) 1.7451(16) 1.0560(2) 0.0604(19) Uani 1 1 d D . . . .
H2SA H 0.756(3) 1.875(11) 1.060(3) 0.091 Uiso 1 1 d DR . . . .
H2SB H 0.667(3) 1.848(16) 1.0577(19) 0.091 Uiso 1 1 d DR . . . .
O3S O 0.5802(4) 1.9704(19) 1.0850(2) 0.065(2) Uani 1 1 d D . . . .
H3SA H 0.555(5) 2.098(19) 1.070(2) 0.098 Uiso 1 1 d DR . . . .
H3SB H 0.549(3) 1.87(2) 1.099(2) 0.098 Uiso 1 1 d DR . . . .
O10A O 1.2020(5) 0.2869(19) 0.7174(2) 0.076(2) Uani 1 1 d . . . . .
H10A H 1.194173 0.410837 0.732475 0.113 Uiso 1 1 calc GR . . . .
O1S O 0.9060(5) 1.7568(17) 1.0244(3) 0.083(3) Uani 1 1 d D . . . .
H1SA H 0.958(3) 1.76(2) 1.033(2) 0.125 Uiso 1 1 d DR . . . .
H1SB H 0.891(7) 1.934(11) 1.019(3) 0.125 Uiso 1 1 d DR . . . .
C5B C 0.8306(5) 1.259(2) 0.8897(2) 0.032(2) Uani 1 1 d . . . . .
H5B H 0.828699 1.457550 0.883563 0.039 Uiso 1 1 calc R . . . .
C11B C 0.6484(5) 0.9570(18) 0.8021(2) 0.030(2) Uani 1 1 d . . . . .
H11B H 0.650914 1.129258 0.787578 0.036 Uiso 1 1 calc R . . . .
C14A C 0.7655(5) -0.107(2) 0.6192(3) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.781215 -0.299202 0.616176 0.053 Uiso 1 1 calc R . . . .
H14B H 0.717041 -0.104700 0.632460 0.053 Uiso 1 1 calc R . . . .
C9A C 0.9013(5) 0.1774(18) 0.7518(3) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.904687 0.000707 0.765459 0.041 Uiso 1 1 calc R . . . .
C2A C 1.1136(5) 0.670(2) 0.8733(2) 0.034(2) Uani 1 1 d . . . . .
H2AA H 1.110269 0.480685 0.883011 0.041 Uiso 1 1 calc R . . . .
C3B C 0.8218(5) 1.3357(19) 0.9589(2) 0.033(2) Uani 1 1 d . . . . .
H3BA H 0.817570 1.537616 0.956001 0.040 Uiso 1 1 calc R . . . .
C4B C 0.8722(5) 1.220(2) 0.9293(3) 0.039(2) Uani 1 1 d . . . . .
H4BA H 0.876573 1.019891 0.933644 0.047 Uiso 1 1 calc R . . . .
C1A C 1.0547(5) 0.845(2) 0.8909(3) 0.040(2) Uani 1 1 d D . . . .
H1AA H 1.068297 0.856951 0.917751 0.048 Uiso 1 1 calc R . . . .
H1AB H 1.055294 1.031287 0.880495 0.048 Uiso 1 1 calc R . . . .
C3A C 1.2008(5) 0.772(2) 0.8794(2) 0.034(2) Uani 1 1 d . . . . .
H3AA H 1.202836 0.968347 0.872232 0.041 Uiso 1 1 calc R . . . .
C6A C 1.1381(5) 0.487(2) 0.8132(2) 0.033(2) Uani 1 1 d . . . . .
H6A H 1.135480 0.298587 0.823469 0.039 Uiso 1 1 calc R . . . .
C9B C 0.4919(5) 1.007(2) 0.8288(3) 0.038(2) Uani 1 1 d . . . . .
H9B H 0.486347 0.831296 0.842205 0.045 Uiso 1 1 calc R . . . .
C11A C 1.0582(5) 0.224(2) 0.7236(2) 0.037(2) Uani 1 1 d . . . . .
H11A H 1.049962 0.396271 0.709269 0.044 Uiso 1 1 calc R . . . .
C6B C 0.7451(5) 1.1467(18) 0.8894(3) 0.032(2) Uani 1 1 d . . . . .
H6B H 0.746488 0.945274 0.893332 0.039 Uiso 1 1 calc R . . . .
C12B C 0.7236(5) 0.783(2) 0.7970(3) 0.044(2) Uani 1 1 d . . . . .
H12C H 0.768269 0.853867 0.813147 0.052 Uiso 1 1 calc R . . . .
H12D H 0.714271 0.591761 0.803865 0.052 Uiso 1 1 calc R . . . .
C21B C 0.0971(5) 1.015(2) 0.4661(3) 0.042(3) Uani 1 1 d . . . . .
H21C H 0.079091 1.201208 0.471830 0.050 Uiso 1 1 calc R . . . .
H21D H 0.146107 1.033967 0.453442 0.050 Uiso 1 1 calc R . . . .
C2B C 0.7393(5) 1.210(2) 0.9548(2) 0.036(2) Uani 1 1 d . . . . .
H2BA H 0.744618 1.008430 0.957206 0.043 Uiso 1 1 calc R . . . .
C15A C 0.7485(6) 0.022(2) 0.5811(3) 0.044(3) Uani 1 1 d . . . . .
H15A H 0.796819 0.015410 0.567675 0.053 Uiso 1 1 calc R . . . .
H15B H 0.734454 0.215482 0.584193 0.053 Uiso 1 1 calc R . . . .
C7B C 0.6405(5) 1.026(2) 0.8426(3) 0.035(2) Uani 1 1 d . . . . .
H7BA H 0.643932 0.855276 0.857502 0.042 Uiso 1 1 calc R . . . .
C10A C 0.9205(5) 0.1255(19) 0.7114(3) 0.037(2) Uani 1 1 d . . . . .
H10B H 0.916337 0.302308 0.697810 0.044 Uiso 1 1 calc R . . . .
C14B C 0.3499(6) 0.802(2) 0.6943(3) 0.051(3) Uani 1 1 d . . . . .
H14C H 0.369432 0.617913 0.688517 0.062 Uiso 1 1 calc R . . . .
H14D H 0.300283 0.778921 0.706374 0.062 Uiso 1 1 calc R . . . .
C18A C 0.5976(5) -0.133(2) 0.4940(3) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.609968 -0.329095 0.491611 0.050 Uiso 1 1 calc R . . . .
H18B H 0.548220 -0.118930 0.506420 0.050 Uiso 1 1 calc R . . . .
C8A C 0.9628(5) 0.376(2) 0.7703(2) 0.036(2) Uani 1 1 d . . . . .
H8AA H 0.955000 0.559164 0.758543 0.043 Uiso 1 1 calc R . . . .
C7A C 1.0474(5) 0.2798(19) 0.7649(2) 0.035(2) Uani 1 1 d . . . . .
H7AA H 1.058947 0.110252 0.779489 0.042 Uiso 1 1 calc R . . . .
C10B C 0.5074(5) 0.947(2) 0.7881(3) 0.040(2) Uani 1 1 d . . . . .
H10D H 0.512516 1.123102 0.774835 0.048 Uiso 1 1 calc R . . . .
C1B C 0.6825(6) 1.309(2) 0.9830(3) 0.045(3) Uani 1 1 d . . . . .
H1BA H 0.629987 1.227938 0.977047 0.053 Uiso 1 1 calc R . . . .
H1BB H 0.701755 1.246950 1.007962 0.053 Uiso 1 1 calc DR . . . .
C4A C 1.2547(5) 0.612(2) 0.8564(3) 0.043(3) Uani 1 1 d . . . . .
H4AA H 1.260402 0.425220 0.867010 0.052 Uiso 1 1 calc R . . . .
C8B C 0.5598(4) 1.169(2) 0.8475(3) 0.038(2) Uani 1 1 d . . . . .
H8BA H 0.560448 1.354213 0.836045 0.045 Uiso 1 1 calc R . . . .
C18B C 0.1952(6) 0.849(2) 0.5667(3) 0.050(3) Uani 1 1 d . . . . .
H18C H 0.145404 0.839261 0.578967 0.059 Uiso 1 1 calc R . . . .
H18D H 0.211241 0.660333 0.561487 0.059 Uiso 1 1 calc R . . . .
C5A C 1.2224(5) 0.586(2) 0.8162(3) 0.045(3) Uani 1 1 d . . . . .
H5A H 1.224818 0.767560 0.803953 0.054 Uiso 1 1 calc R . . . .
C22B C 0.0355(6) 0.884(2) 0.4398(3) 0.049(3) Uani 1 1 d . . . . .
H22C H -0.013175 0.861058 0.452689 0.059 Uiso 1 1 calc R . . . .
H22D H 0.054054 0.699886 0.433585 0.059 Uiso 1 1 calc R . . . .
C16A C 0.6803(6) -0.123(2) 0.5573(3) 0.049(3) Uani 1 1 d . . . . .
H16A H 0.693742 -0.317989 0.554589 0.058 Uiso 1 1 calc R . . . .
H16B H 0.631584 -0.113310 0.570397 0.058 Uiso 1 1 calc R . . . .
C13A C 0.8315(6) 0.045(2) 0.6423(3) 0.051(3) Uani 1 1 d . . . . .
H13A H 0.815652 0.236485 0.645716 0.061 Uiso 1 1 calc R . . . .
H13B H 0.879970 0.044415 0.629014 0.061 Uiso 1 1 calc R . . . .
C22A C 0.4407(6) -0.150(2) 0.3657(3) 0.053(3) Uani 1 1 d . . . . .
H22A H 0.451392 -0.347757 0.363919 0.064 Uiso 1 1 calc R . . . .
H22B H 0.390435 -0.128831 0.377285 0.064 Uiso 1 1 calc R . . . .
C19B C 0.1795(6) 0.999(2) 0.5300(3) 0.049(3) Uani 1 1 d . . . . .
H19C H 0.229403 1.012052 0.517985 0.059 Uiso 1 1 calc R . . . .
H19D H 0.162360 1.186904 0.535228 0.059 Uiso 1 1 calc R . . . .
C12A C 1.1399(5) 0.102(2) 0.7164(3) 0.054(3) Uani 1 1 d . . . . .
H12A H 1.152956 -0.041082 0.735096 0.065 Uiso 1 1 calc R . . . .
H12B H 1.135662 0.012559 0.691980 0.065 Uiso 1 1 calc R . . . .
C21A C 0.5063(6) -0.019(2) 0.3906(3) 0.052(3) Uani 1 1 d . . . . .
H21A H 0.494741 0.177153 0.392767 0.062 Uiso 1 1 calc R . . . .
H21B H 0.556148 -0.036282 0.378550 0.062 Uiso 1 1 calc R . . . .
O4S O 0.5112(5) 1.702(2) 0.9787(3) 0.106(3) Uani 1 1 d D . . . .
H4SA H 0.564(2) 1.68(3) 0.971(2) 0.159 Uiso 1 1 d DR . . . .
H4SB H 0.499(8) 1.520(15) 0.988(3) 0.159 Uiso 1 1 d DR . . . .
C20B C 0.1162(6) 0.865(2) 0.5025(3) 0.052(3) Uani 1 1 d . . . . .
H20C H 0.134450 0.679185 0.496721 0.062 Uiso 1 1 calc R . . . .
H20D H 0.067071 0.844899 0.515022 0.062 Uiso 1 1 calc R . . . .
C17A C 0.6650(6) 0.005(2) 0.5187(3) 0.051(3) Uani 1 1 d . . . . .
H17A H 0.714074 -0.004359 0.505826 0.061 Uiso 1 1 calc R . . . .
H17B H 0.651902 0.199676 0.521595 0.061 Uiso 1 1 calc R . . . .
C17B C 0.2579(6) 0.976(2) 0.5935(3) 0.050(3) Uani 1 1 d . . . . .
H17C H 0.241732 1.164762 0.598930 0.060 Uiso 1 1 calc R . . . .
H17D H 0.307657 0.987071 0.581288 0.060 Uiso 1 1 calc R . . . .
C20A C 0.5187(6) -0.140(2) 0.4299(3) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.468751 -0.123577 0.441844 0.060 Uiso 1 1 calc R . . . .
H20B H 0.530204 -0.336652 0.427646 0.060 Uiso 1 1 calc R . . . .
C16B C 0.2738(6) 0.822(2) 0.6307(3) 0.052(3) Uani 1 1 d . . . . .
H16C H 0.223386 0.800569 0.642138 0.063 Uiso 1 1 calc R . . . .
H16D H 0.293174 0.636886 0.625348 0.063 Uiso 1 1 calc R . . . .
C13B C 0.4109(6) 0.943(2) 0.7214(3) 0.048(3) Uani 1 1 d . . . . .
H13C H 0.391555 1.126019 0.727445 0.058 Uiso 1 1 calc R . . . .
H13D H 0.460797 0.964944 0.709548 0.058 Uiso 1 1 calc R . . . .
C19A C 0.5844(6) -0.011(2) 0.4553(3) 0.053(3) Uani 1 1 d . . . . .
H19A H 0.634159 -0.024193 0.443139 0.064 Uiso 1 1 calc R . . . .
H19B H 0.572378 0.185206 0.457905 0.064 Uiso 1 1 calc R . . . .
C23A C 0.4312(7) -0.033(2) 0.3270(3) 0.059(3) Uani 1 1 d . . . . .
H23A H 0.482506 -0.045967 0.316070 0.071 Uiso 1 1 calc R . . . .
H23B H 0.418615 0.163243 0.328946 0.071 Uiso 1 1 calc R . . . .
C23B C 0.0151(6) 1.038(2) 0.4040(3) 0.055(3) Uani 1 1 d . . . . .
H23C H 0.063899 1.063618 0.391369 0.065 Uiso 1 1 calc R . . . .
H23D H -0.004186 1.221378 0.410277 0.065 Uiso 1 1 calc R . . . .
C15B C 0.3331(6) 0.958(2) 0.6586(3) 0.050(3) Uani 1 1 d . . . . .
H15C H 0.383170 0.983447 0.646980 0.060 Uiso 1 1 calc R . . . .
H15D H 0.313078 1.140321 0.664566 0.060 Uiso 1 1 calc R . . . .
C24A C 0.3681(6) -0.165(3) 0.2999(3) 0.070(4) Uani 1 1 d . . . . .
H24A H 0.367069 -0.071893 0.276043 0.105 Uiso 1 1 calc GR . . . .
H24B H 0.316561 -0.149199 0.309826 0.105 Uiso 1 1 calc GR . . . .
H24C H 0.380834 -0.357414 0.296654 0.105 Uiso 1 1 calc GR . . . .
C24B C -0.0467(7) 0.905(3) 0.3768(3) 0.070(4) Uani 1 1 d . . . . .
H24D H -0.061826 1.032184 0.356770 0.105 Uiso 1 1 calc GR . . . .
H24E H -0.093137 0.856522 0.389652 0.105 Uiso 1 1 calc GR . . . .
H24F H -0.024544 0.739828 0.366486 0.105 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C10A 1.801(9) . ?
S1A C13A 1.810(11) . ?
S1B C10B 1.788(9) . ?
S1B C13B 1.794(10) . ?
O6B C6B 1.380(10) . ?
O6B C7B 1.432(10) . ?
O5B C6B 1.390(10) . ?
O5B C2B 1.451(10) . ?
O4B H4B 0.88(3) . ?
O4B C5B 1.410(10) . ?
O9B C11B 1.428(9) . ?
O9B C10B 1.433(10) . ?
O6A C6A 1.389(10) . ?
O6A C7A 1.445(10) . ?
O9A C11A 1.427(11) . ?
O9A C10A 1.423(10) . ?
O5A C2A 1.441(10) . ?
O5A C6A 1.417(10) . ?
O8A H8A 0.8200 . ?
O8A C9A 1.404(10) . ?
O1A H1A 0.90(3) . ?
O1A C1A 1.424(10) . ?
O2B H2B 0.89(3) . ?
O2B C3B 1.419(10) . ?
O10B H10C 0.8200 . ?
O10B C12B 1.405(10) . ?
O1B H1B 0.91(3) . ?
O1B C1B 1.399(12) . ?
O2A H2A 0.8200 . ?
O2A C3A 1.426(9) . ?
O3B H3B 0.8200 . ?
O3B C4B 1.409(10) . ?
O7A H7A 0.90(2) . ?
O7A C8A 1.430(10) . ?
O8B H8B 0.8200 . ?
O8B C9B 1.410(10) . ?
O3A H3A 0.8200 . ?
O3A C4A 1.421(10) . ?
O7B H7B 0.91(3) . ?
O7B C8B 1.431(11) . ?
O4A H4A 0.8200 . ?
O4A C5A 1.438(12) . ?
O2S H2SA 0.96(3) . ?
O2S H2SB 0.92(3) . ?
O3S H3SA 0.90(3) . ?
O3S H3SB 0.91(2) . ?
O10A H10A 0.8200 . ?
O10A C12A 1.366(12) . ?
O1S H1SA 0.90(3) . ?
O1S H1SB 0.91(2) . ?
C5B H5B 0.9800 . ?
C5B C4B 1.535(11) . ?
C5B C6B 1.528(12) . ?
C11B H11B 0.9800 . ?
C11B C12B 1.533(12) . ?
C11B C7B 1.498(12) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A C15A 1.501(13) . ?
C14A C13A 1.515(13) . ?
C9A H9A 0.9800 . ?
C9A C10A 1.519(12) . ?
C9A C8A 1.519(12) . ?
C2A H2AA 0.9800 . ?
C2A C1A 1.470(12) . ?
C2A C3A 1.537(11) . ?
C3B H3BA 0.9800 . ?
C3B C4B 1.508(12) . ?
C3B C2B 1.502(11) . ?
C4B H4BA 0.9800 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C3A H3AA 0.9800 . ?
C3A C4A 1.479(13) . ?
C6A H6A 0.9800 . ?
C6A C5A 1.484(12) . ?
C9B H9B 0.9800 . ?
C9B C10B 1.520(13) . ?
C9B C8B 1.494(12) . ?
C11A H11A 0.9800 . ?
C11A C7A 1.520(12) . ?
C11A C12A 1.526(13) . ?
C6B H6B 0.9800 . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.482(13) . ?
C21B C20B 1.499(13) . ?
C2B H2BA 0.9800 . ?
C2B C1B 1.511(13) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15A C16A 1.536(13) . ?
C7B H7BA 0.9800 . ?
C7B C8B 1.537(12) . ?
C10A H10B 0.9800 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C14B C13B 1.512(13) . ?
C14B C15B 1.485(13) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A C17A 1.529(13) . ?
C18A C19A 1.500(13) . ?
C8A H8AA 0.9800 . ?
C8A C7A 1.515(12) . ?
C7A H7AA 0.9800 . ?
C10B H10D 0.9800 . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C4A H4AA 0.9800 . ?
C4A C5A 1.497(13) . ?
C8B H8BA 0.9800 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C18B C19B 1.500(13) . ?
C18B C17B 1.495(13) . ?
C5A H5A 0.9800 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C22B C23B 1.494(14) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A C17A 1.515(14) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A C21A 1.498(13) . ?
C22A C23A 1.490(14) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C19B C20B 1.532(13) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C20A 1.515(14) . ?
O4S H4SA 0.95(3) . ?
O4S H4SB 0.97(3) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B C16B 1.525(13) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20A C19A 1.506(13) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C16B C15B 1.502(13) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A C24A 1.515(14) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C23B C24B 1.508(14) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10A S1A C13A 102.0(5) . . ?
C10B S1B C13B 101.3(5) . . ?
C6B O6B C7B 116.9(6) . . ?
C6B O5B C2B 112.4(6) . . ?
C5B O4B H4B 105(5) . . ?
C11B O9B C10B 112.1(6) . . ?
C6A O6A C7A 117.5(7) . . ?
C10A O9A C11A 111.7(7) . . ?
C6A O5A C2A 112.9(6) . . ?
C9A O8A H8A 109.5 . . ?
C1A O1A H1A 104(4) . . ?
C3B O2B H2B 112(7) . . ?
C12B O10B H10C 109.5 . . ?
C1B O1B H1B 107(2) . . ?
C3A O2A H2A 109.5 . . ?
C4B O3B H3B 109.5 . . ?
C8A O7A H7A 102(7) . . ?
C9B O8B H8B 109.5 . . ?
C4A O3A H3A 109.5 . . ?
C8B O7B H7B 108(7) . . ?
C5A O4A H4A 109.5 . . ?
H2SA O2S H2SB 105(5) . . ?
H3SA O3S H3SB 116(5) . . ?
C12A O10A H10A 109.5 . . ?
H1SA O1S H1SB 109(6) . . ?
O4B C5B H5B 109.2 . . ?
O4B C5B C4B 110.4(7) . . ?
O4B C5B C6B 109.8(7) . . ?
C4B C5B H5B 109.2 . . ?
C6B C5B H5B 109.2 . . ?
C6B C5B C4B 108.8(7) . . ?
O9B C11B H11B 109.3 . . ?
O9B C11B C12B 106.9(7) . . ?
O9B C11B C7B 110.4(6) . . ?
C12B C11B H11B 109.3 . . ?
C7B C11B H11B 109.3 . . ?
C7B C11B C12B 111.7(7) . . ?
H14A C14A H14B 107.9 . . ?
C15A C14A H14A 109.2 . . ?
C15A C14A H14B 109.2 . . ?
C15A C14A C13A 112.0(9) . . ?
C13A C14A H14A 109.2 . . ?
C13A C14A H14B 109.2 . . ?
O8A C9A H9A 108.6 . . ?
O8A C9A C10A 112.1(7) . . ?
O8A C9A C8A 109.5(7) . . ?
C10A C9A H9A 108.6 . . ?
C8A C9A H9A 108.6 . . ?
C8A C9A C10A 109.3(7) . . ?
O5A C2A H2AA 109.0 . . ?
O5A C2A C1A 106.6(7) . . ?
O5A C2A C3A 108.4(7) . . ?
C1A C2A H2AA 109.0 . . ?
C1A C2A C3A 114.6(8) . . ?
C3A C2A H2AA 109.0 . . ?
O2B C3B H3BA 109.3 . . ?
O2B C3B C4B 109.7(7) . . ?
O2B C3B C2B 109.2(7) . . ?
C4B C3B H3BA 109.3 . . ?
C2B C3B H3BA 109.3 . . ?
C2B C3B C4B 110.1(7) . . ?
O3B C4B C5B 111.8(7) . . ?
O3B C4B C3B 113.1(8) . . ?
O3B C4B H4BA 106.8 . . ?
C5B C4B H4BA 106.8 . . ?
C3B C4B C5B 111.1(7) . . ?
C3B C4B H4BA 106.8 . . ?
O1A C1A C2A 109.0(7) . . ?
O1A C1A H1AA 109.9 . . ?
O1A C1A H1AB 109.9 . . ?
C2A C1A H1AA 109.9 . . ?
C2A C1A H1AB 109.9 . . ?
H1AA C1A H1AB 108.3 . . ?
O2A C3A C2A 107.6(7) . . ?
O2A C3A H3AA 108.8 . . ?
O2A C3A C4A 111.2(7) . . ?
C2A C3A H3AA 108.8 . . ?
C4A C3A C2A 111.6(8) . . ?
C4A C3A H3AA 108.8 . . ?
O6A C6A O5A 106.8(7) . . ?
O6A C6A H6A 109.9 . . ?
O6A C6A C5A 111.1(7) . . ?
O5A C6A H6A 109.9 . . ?
O5A C6A C5A 109.2(7) . . ?
C5A C6A H6A 109.9 . . ?
O8B C9B H9B 109.3 . . ?
O8B C9B C10B 111.1(8) . . ?
O8B C9B C8B 107.4(8) . . ?
C10B C9B H9B 109.3 . . ?
C8B C9B H9B 109.3 . . ?
C8B C9B C10B 110.4(7) . . ?
O9A C11A H11A 109.4 . . ?
O9A C11A C7A 108.7(7) . . ?
O9A C11A C12A 106.2(8) . . ?
C7A C11A H11A 109.4 . . ?
C7A C11A C12A 113.8(7) . . ?
C12A C11A H11A 109.4 . . ?
O6B C6B O5B 108.1(6) . . ?
O6B C6B C5B 108.8(7) . . ?
O6B C6B H6B 109.8 . . ?
O5B C6B C5B 110.6(7) . . ?
O5B C6B H6B 109.8 . . ?
C5B C6B H6B 109.8 . . ?
O10B C12B C11B 109.1(7) . . ?
O10B C12B H12C 109.9 . . ?
O10B C12B H12D 109.9 . . ?
C11B C12B H12C 109.9 . . ?
C11B C12B H12D 109.9 . . ?
H12C C12B H12D 108.3 . . ?
H21C C21B H21D 107.4 . . ?
C22B C21B H21C 108.4 . . ?
C22B C21B H21D 108.4 . . ?
C22B C21B C20B 115.6(8) . . ?
C20B C21B H21C 108.4 . . ?
C20B C21B H21D 108.4 . . ?
O5B C2B C3B 108.1(7) . . ?
O5B C2B H2BA 108.2 . . ?
O5B C2B C1B 108.5(7) . . ?
C3B C2B H2BA 108.2 . . ?
C3B C2B C1B 115.3(7) . . ?
C1B C2B H2BA 108.2 . . ?
C14A C15A H15A 109.0 . . ?
C14A C15A H15B 109.0 . . ?
C14A C15A C16A 113.1(8) . . ?
H15A C15A H15B 107.8 . . ?
C16A C15A H15A 109.0 . . ?
C16A C15A H15B 109.0 . . ?
O6B C7B C11B 108.4(7) . . ?
O6B C7B H7BA 109.3 . . ?
O6B C7B C8B 109.9(7) . . ?
C11B C7B H7BA 109.3 . . ?
C11B C7B C8B 110.6(7) . . ?
C8B C7B H7BA 109.3 . . ?
S1A C10A H10B 108.3 . . ?
O9A C10A S1A 109.0(6) . . ?
O9A C10A C9A 110.8(7) . . ?
O9A C10A H10B 108.3 . . ?
C9A C10A S1A 112.0(6) . . ?
C9A C10A H10B 108.3 . . ?
H14C C14B H14D 107.7 . . ?
C13B C14B H14C 108.9 . . ?
C13B C14B H14D 108.9 . . ?
C15B C14B H14C 108.9 . . ?
C15B C14B H14D 108.9 . . ?
C15B C14B C13B 113.2(9) . . ?
H18A C18A H18B 107.6 . . ?
C17A C18A H18A 108.7 . . ?
C17A C18A H18B 108.7 . . ?
C19A C18A H18A 108.7 . . ?
C19A C18A H18B 108.7 . . ?
C19A C18A C17A 114.1(8) . . ?
O7A C8A C9A 108.1(7) . . ?
O7A C8A H8AA 108.5 . . ?
O7A C8A C7A 112.2(7) . . ?
C9A C8A H8AA 108.5 . . ?
C7A C8A C9A 111.1(7) . . ?
C7A C8A H8AA 108.5 . . ?
O6A C7A C11A 105.4(7) . . ?
O6A C7A C8A 111.7(7) . . ?
O6A C7A H7AA 109.5 . . ?
C11A C7A H7AA 109.5 . . ?
C8A C7A C11A 111.0(7) . . ?
C8A C7A H7AA 109.5 . . ?
S1B C10B H10D 108.8 . . ?
O9B C10B S1B 108.6(6) . . ?
O9B C10B C9B 108.7(7) . . ?
O9B C10B H10D 108.8 . . ?
C9B C10B S1B 113.0(6) . . ?
C9B C10B H10D 108.8 . . ?
O1B C1B C2B 111.7(8) . . ?
O1B C1B H1BA 109.3 . . ?
O1B C1B H1BB 109.3 . . ?
C2B C1B H1BA 109.3 . . ?
C2B C1B H1BB 109.3 . . ?
H1BA C1B H1BB 107.9 . . ?
O3A C4A C3A 111.0(8) . . ?
O3A C4A H4AA 108.0 . . ?
O3A C4A C5A 109.1(7) . . ?
C3A C4A H4AA 108.0 . . ?
C3A C4A C5A 112.6(8) . . ?
C5A C4A H4AA 108.0 . . ?
O7B C8B C9B 109.2(7) . . ?
O7B C8B C7B 110.4(7) . . ?
O7B C8B H8BA 108.7 . . ?
C9B C8B C7B 111.0(8) . . ?
C9B C8B H8BA 108.7 . . ?
C7B C8B H8BA 108.7 . . ?
H18C C18B H18D 107.5 . . ?
C19B C18B H18C 108.4 . . ?
C19B C18B H18D 108.4 . . ?
C17B C18B H18C 108.4 . . ?
C17B C18B H18D 108.4 . . ?
C17B C18B C19B 115.3(9) . . ?
O4A C5A C6A 106.0(8) . . ?
O4A C5A C4A 112.2(8) . . ?
O4A C5A H5A 109.0 . . ?
C6A C5A C4A 111.5(8) . . ?
C6A C5A H5A 109.0 . . ?
C4A C5A H5A 109.0 . . ?
C21B C22B H22C 108.4 . . ?
C21B C22B H22D 108.4 . . ?
C21B C22B C23B 115.5(9) . . ?
H22C C22B H22D 107.5 . . ?
C23B C22B H22C 108.4 . . ?
C23B C22B H22D 108.4 . . ?
C15A C16A H16A 109.1 . . ?
C15A C16A H16B 109.1 . . ?
H16A C16A H16B 107.8 . . ?
C17A C16A C15A 112.5(9) . . ?
C17A C16A H16A 109.1 . . ?
C17A C16A H16B 109.1 . . ?
S1A C13A H13A 109.4 . . ?
S1A C13A H13B 109.4 . . ?
C14A C13A S1A 111.1(7) . . ?
C14A C13A H13A 109.4 . . ?
C14A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
H22A C22A H22B 107.6 . . ?
C21A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
C23A C22A H22A 108.7 . . ?
C23A C22A H22B 108.7 . . ?
C23A C22A C21A 114.3(9) . . ?
C18B C19B H19C 108.5 . . ?
C18B C19B H19D 108.5 . . ?
C18B C19B C20B 115.0(9) . . ?
H19C C19B H19D 107.5 . . ?
C20B C19B H19C 108.5 . . ?
C20B C19B H19D 108.5 . . ?
O10A C12A C11A 115.6(9) . . ?
O10A C12A H12A 108.4 . . ?
O10A C12A H12B 108.4 . . ?
C11A C12A H12A 108.4 . . ?
C11A C12A H12B 108.4 . . ?
H12A C12A H12B 107.4 . . ?
C22A C21A H21A 108.4 . . ?
C22A C21A H21B 108.4 . . ?
C22A C21A C20A 115.4(9) . . ?
H21A C21A H21B 107.5 . . ?
C20A C21A H21A 108.4 . . ?
C20A C21A H21B 108.4 . . ?
H4SA O4S H4SB 102(6) . . ?
C21B C20B C19B 116.2(9) . . ?
C21B C20B H20C 108.2 . . ?
C21B C20B H20D 108.2 . . ?
C19B C20B H20C 108.2 . . ?
C19B C20B H20D 108.2 . . ?
H20C C20B H20D 107.4 . . ?
C18A C17A H17A 108.7 . . ?
C18A C17A H17B 108.7 . . ?
C16A C17A C18A 114.3(9) . . ?
C16A C17A H17A 108.7 . . ?
C16A C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
C18B C17B H17C 108.5 . . ?
C18B C17B H17D 108.5 . . ?
C18B C17B C16B 115.0(9) . . ?
H17C C17B H17D 107.5 . . ?
C16B C17B H17C 108.5 . . ?
C16B C17B H17D 108.5 . . ?
C21A C20A H20A 108.3 . . ?
C21A C20A H20B 108.3 . . ?
H20A C20A H20B 107.4 . . ?
C19A C20A C21A 116.1(9) . . ?
C19A C20A H20A 108.3 . . ?
C19A C20A H20B 108.3 . . ?
C17B C16B H16C 108.5 . . ?
C17B C16B H16D 108.5 . . ?
H16C C16B H16D 107.5 . . ?
C15B C16B C17B 115.2(9) . . ?
C15B C16B H16C 108.5 . . ?
C15B C16B H16D 108.5 . . ?
S1B C13B H13C 109.3 . . ?
S1B C13B H13D 109.3 . . ?
C14B C13B S1B 111.7(7) . . ?
C14B C13B H13C 109.3 . . ?
C14B C13B H13D 109.3 . . ?
H13C C13B H13D 107.9 . . ?
C18A C19A C20A 116.1(9) . . ?
C18A C19A H19A 108.3 . . ?
C18A C19A H19B 108.3 . . ?
C20A C19A H19A 108.3 . . ?
C20A C19A H19B 108.3 . . ?
H19A C19A H19B 107.4 . . ?
C22A C23A H23A 108.1 . . ?
C22A C23A H23B 108.1 . . ?
C22A C23A C24A 116.7(10) . . ?
H23A C23A H23B 107.3 . . ?
C24A C23A H23A 108.1 . . ?
C24A C23A H23B 108.1 . . ?
C22B C23B H23C 108.3 . . ?
C22B C23B H23D 108.3 . . ?
C22B C23B C24B 116.0(10) . . ?
H23C C23B H23D 107.4 . . ?
C24B C23B H23C 108.3 . . ?
C24B C23B H23D 108.3 . . ?
C14B C15B C16B 114.8(9) . . ?
C14B C15B H15C 108.6 . . ?
C14B C15B H15D 108.6 . . ?
C16B C15B H15C 108.6 . . ?
C16B C15B H15D 108.6 . . ?
H15C C15B H15D 107.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
