#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:51:39 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/35/7243579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7243579
loop_
_publ_author_name
'Chen, Yifu'
'Jing, Bo'
'Chang, Zewei'
'Gong, Junbo'
_publ_section_title
;
 Desolvation induced crystal jumping: reversible hydration and dehydration
 of a spironolactone--saccharin cocrystal with water as the jumping-mate
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6838
_journal_page_last               6842
_journal_paper_doi               10.1039/D1CE00830G
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H32 O4 S, C7 H5 N O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C31 H38 N O7.5 S2'
_chemical_formula_weight         608.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-03-08
_audit_creation_method
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) 
;
_audit_update_record
;
2021-03-27 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.7850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2663(9)
_cell_length_b                   6.3994(2)
_cell_length_c                   22.1324(8)
_cell_measurement_reflns_used    9623
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      72.38
_cell_measurement_theta_min      6.07
_cell_volume                     3074.33(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(1)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51668
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.379
_diffrn_reflns_theta_min         3.050
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
; 
 Flack x determined using 3931 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.079(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8925
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0776P)²+0.2534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                8837
_reflns_number_total             8925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00830g6.cif
_cod_data_source_block           210303c_0m
_cod_depositor_comments
'Adding full bibliography for 7243578--7243582.cif.'
_cod_original_formula_sum        'C31 H38 N O7.50 S2'
_cod_database_code               7243579
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.424
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups, All O(H,H) groups 
2. Others 
 Fixed Sof: H8A(0.5) H8B(0.5) 
3.a Riding coordinates: 
 O8(H8A,H8B) 
3.b Ternary CH refined with riding coordinates: 
 C8(H8), C9(H9), C10(H10), C14(H14) 
3.c Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), 
 C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B) 
3.d Aromatic/amide H refined with riding coordinates: 
 C5(H5), N1(H1), C28(H28), C29(H29), C30(H30), C31(H31) 
3.e Idealised Me refined as rotating group: 
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C) 
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
S1 S 0.80184(2) 0.70616(8) 0.80349(2) 0.05903(13) Uani 1 1 d . . . . .
O1 O 0.54624(8) 0.5774(3) 0.73153(12) 0.0740(5) Uani 1 1 d . . . . .
O2 O 0.85309(6) 1.1554(2) 0.57093(8) 0.0552(3) Uani 1 1 d . . . . .
O3 O 0.89529(11) 1.0948(4) 0.50566(12) 0.0876(6) Uani 1 1 d . . . . .
O4 O 0.8864(2) 0.8720(8) 0.92106(17) 0.190(3) Uani 1 1 d . . . . .
C1 C 0.64299(8) 0.9961(3) 0.67753(9) 0.0463(3) Uani 1 1 d . . . . .
C2 C 0.58808(8) 0.8624(4) 0.62411(10) 0.0567(4) Uani 1 1 d . . . . .
H2A H 0.567305 0.934643 0.579262 0.068 Uiso 1 1 calc R U . . .
H2B H 0.603531 0.731111 0.617336 0.068 Uiso 1 1 calc R U . . .
C3 C 0.54135(9) 0.8165(5) 0.64692(13) 0.0670(5) Uani 1 1 d . . . . .
H3A H 0.522386 0.945972 0.649028 0.080 Uiso 1 1 calc R U . . .
H3B H 0.509190 0.725958 0.612637 0.080 Uiso 1 1 calc R U . . .
C4 C 0.57222(9) 0.7143(4) 0.71686(12) 0.0573(4) Uani 1 1 d . . . . .
C5 C 0.63420(9) 0.7854(4) 0.76819(11) 0.0569(4) Uani 1 1 d . . . . .
H5 H 0.652802 0.734596 0.813941 0.068 Uiso 1 1 calc R U . . .
C6 C 0.66538(8) 0.9215(3) 0.75180(9) 0.0494(3) Uani 1 1 d . . . . .
C7 C 0.72601(10) 1.0086(4) 0.80890(10) 0.0601(5) Uani 1 1 d . . . . .
H7A H 0.737574 0.938957 0.852903 0.072 Uiso 1 1 calc R U . . .
H7B H 0.721045 1.156124 0.814757 0.072 Uiso 1 1 calc R U . . .
C8 C 0.77772(8) 0.9812(3) 0.79285(9) 0.0500(3) Uani 1 1 d . . . . .
H8 H 0.813081 1.063847 0.827198 0.060 Uiso 1 1 calc R U . . .
C9 C 0.75783(7) 1.0658(2) 0.71897(8) 0.0429(3) Uani 1 1 d . . . . .
H9 H 0.751115 1.216564 0.719056 0.051 Uiso 1 1 calc R U . . .
C10 C 0.69671(7) 0.9661(2) 0.66270(7) 0.0397(2) Uani 1 1 d . . . . .
H10 H 0.704324 0.815330 0.665210 0.048 Uiso 1 1 calc R U . . .
C11 C 0.67848(7) 1.0326(3) 0.58775(8) 0.0479(3) Uani 1 1 d . . . . .
H11A H 0.642227 0.954976 0.554199 0.057 Uiso 1 1 calc R U . . .
H11B H 0.667974 1.179909 0.581657 0.057 Uiso 1 1 calc R U . . .
C12 C 0.73042(7) 0.9943(3) 0.57243(8) 0.0459(3) Uani 1 1 d . . . . .
H12A H 0.738581 0.845632 0.574349 0.055 Uiso 1 1 calc R U . . .
H12B H 0.717671 1.043247 0.525425 0.055 Uiso 1 1 calc R U . . .
C13 C 0.78900(7) 1.1079(2) 0.62568(8) 0.0420(3) Uani 1 1 d . . . . .
C14 C 0.80730(7) 1.0323(2) 0.70009(8) 0.0409(3) Uani 1 1 d . . . . .
H14 H 0.813356 0.880909 0.700572 0.049 Uiso 1 1 calc R U . . .
C15 C 0.87136(8) 1.1276(3) 0.74784(10) 0.0542(4) Uani 1 1 d . . . . .
H15A H 0.895929 1.039786 0.788560 0.065 Uiso 1 1 calc R U . . .
H15B H 0.868132 1.265816 0.763698 0.065 Uiso 1 1 calc R U . . .
C16 C 0.89987(8) 1.1388(4) 0.70061(10) 0.0561(4) Uani 1 1 d . . . . .
H16A H 0.910373 1.281785 0.696423 0.067 Uiso 1 1 calc R U . . .
H16B H 0.936800 1.053847 0.719868 0.067 Uiso 1 1 calc R U . . .
C17 C 0.84970(7) 1.0539(2) 0.62847(8) 0.0437(3) Uani 1 1 d . . . . .
C18 C 0.86097(8) 0.8232(3) 0.61961(10) 0.0484(3) Uani 1 1 d . . . . .
H18A H 0.880421 0.750422 0.664346 0.058 Uiso 1 1 calc R U . . .
H18B H 0.822784 0.752986 0.587027 0.058 Uiso 1 1 calc R U . . .
C19 C 0.90367(9) 0.8360(4) 0.59039(11) 0.0564(4) Uani 1 1 d . . . . .
H19A H 0.946478 0.840720 0.627890 0.068 Uiso 1 1 calc R U . . .
H19B H 0.897684 0.718064 0.559979 0.068 Uiso 1 1 calc R U . . .
C20 C 0.88472(9) 1.0356(4) 0.54993(11) 0.0587(4) Uani 1 1 d . . . . .
C21 C 0.62340(13) 1.2273(4) 0.67198(16) 0.0702(6) Uani 1 1 d . . . . .
H21A H 0.608666 1.276814 0.625064 0.105 Uiso 1 1 calc R U . . .
H21B H 0.658135 1.309574 0.704699 0.105 Uiso 1 1 calc R U . . .
H21C H 0.591209 1.239074 0.682725 0.105 Uiso 1 1 calc R U . . .
C22 C 0.77812(11) 1.3454(3) 0.61663(14) 0.0603(5) Uani 1 1 d . . . . .
H22A H 0.764658 1.383567 0.568951 0.090 Uiso 1 1 calc R U . . .
H22B H 0.815799 1.417168 0.647895 0.090 Uiso 1 1 calc R U . . .
H22C H 0.747118 1.383642 0.627413 0.090 Uiso 1 1 calc R U . . .
C23 C 0.86901(15) 0.7162(7) 0.88741(12) 0.0895(10) Uani 1 1 d . . . . .
C24 C 0.90255(19) 0.5107(7) 0.91103(18) 0.0958(11) Uani 1 1 d . . . . .
H24A H 0.877042 0.401755 0.879899 0.144 Uiso 1 1 calc R U . . .
H24B H 0.911829 0.480609 0.957960 0.144 Uiso 1 1 calc R U . . .
H24C H 0.940151 0.518749 0.910290 0.144 Uiso 1 1 calc R U . . .
S2 S 0.52180(2) 0.14045(7) 0.81679(2) 0.05441(12) Uani 1 1 d . . . . .
O5 O 0.48176(10) 0.2433(4) 0.83505(15) 0.0880(6) Uani 1 1 d . . . . .
O6 O 0.49584(9) 0.0616(3) 0.74681(9) 0.0775(5) Uani 1 1 d . . . . .
O7 O 0.68529(9) 0.3112(5) 0.90617(14) 0.0991(8) Uani 1 1 d . . . . .
N1 N 0.58058(8) 0.2913(3) 0.83510(11) 0.0641(4) Uani 1 1 d . . . . .
H1 H 0.576462 0.406570 0.813116 0.077 Uiso 1 1 calc R U . . .
C25 C 0.63707(10) 0.2211(5) 0.88812(13) 0.0684(5) Uani 1 1 d . . . . .
C26 C 0.62835(9) 0.0234(4) 0.91628(10) 0.0638(5) Uani 1 1 d . . . . .
C27 C 0.56727(9) -0.0439(3) 0.88071(10) 0.0552(4) Uani 1 1 d . . . . .
C28 C 0.54832(15) -0.2274(4) 0.89611(13) 0.0732(6) Uani 1 1 d . . . . .
H28 H 0.507389 -0.270254 0.871069 0.088 Uiso 1 1 calc R U . . .
C29 C 0.5937(2) -0.3461(5) 0.95122(15) 0.0936(10) Uani 1 1 d . . . . .
H29 H 0.582936 -0.470242 0.964074 0.112 Uiso 1 1 calc R U . . .
C30 C 0.6546(2) -0.2806(7) 0.98706(15) 0.1031(13) Uani 1 1 d . . . . .
H30 H 0.684051 -0.363224 1.023279 0.124 Uiso 1 1 calc R U . . .
C31 C 0.67268(15) -0.0978(8) 0.97064(14) 0.0960(12) Uani 1 1 d . . . . .
H31 H 0.713706 -0.055977 0.995376 0.115 Uiso 1 1 calc R U . . .
O8 O 1.000000 0.8737(16) 0.500000 0.162(2) Uani 1 2 d S T P . .
H8A H 0.977760 0.982690 0.484790 0.244 Uiso 0.5 1 d R U P . .
H8B H 0.976440 0.775120 0.474960 0.244 Uiso 0.5 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C23 S1 C8 100.22(15) . . ?
C20 O2 C17 110.75(14) . . ?
C2 C1 C10 107.96(13) . . ?
C2 C1 C21 110.14(18) . . ?
C6 C1 C2 110.29(14) . . ?
C6 C1 C10 107.88(13) . . ?
C6 C1 C21 108.32(17) . . ?
C21 C1 C10 112.22(15) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.37(17) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.28(17) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
O1 C4 C3 121.5(2) . . ?
O1 C4 C5 121.3(2) . . ?
C5 C4 C3 117.18(17) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.43(18) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 123.52(17) . . ?
C5 C6 C7 119.89(18) . . ?
C7 C6 C1 116.59(15) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 C8 112.67(14) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
S1 C8 H8 107.8 . . ?
C7 C8 S1 110.27(14) . . ?
C7 C8 H8 107.8 . . ?
C7 C8 C9 110.65(16) . . ?
C9 C8 S1 112.24(11) . . ?
C9 C8 H8 107.8 . . ?
C8 C9 H9 107.8 . . ?
C10 C9 C8 111.09(12) . . ?
C10 C9 H9 107.8 . . ?
C14 C9 C8 111.96(14) . . ?
C14 C9 H9 107.8 . . ?
C14 C9 C10 110.12(11) . . ?
C1 C10 H10 106.0 . . ?
C9 C10 C1 113.48(12) . . ?
C9 C10 H10 106.0 . . ?
C11 C10 C1 112.33(13) . . ?
C11 C10 C9 112.37(11) . . ?
C11 C10 H10 106.0 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.14(13) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.79(13) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 C14 108.53(11) . . ?
C12 C13 C17 118.45(13) . . ?
C12 C13 C22 109.41(16) . . ?
C17 C13 C14 97.95(12) . . ?
C22 C13 C14 112.62(15) . . ?
C22 C13 C17 109.52(13) . . ?
C9 C14 C13 114.16(13) . . ?
C9 C14 H14 106.4 . . ?
C9 C14 C15 118.65(13) . . ?
C13 C14 H14 106.4 . . ?
C15 C14 C13 104.16(12) . . ?
C15 C14 H14 106.4 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C14 C15 C16 104.18(13) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 C15 105.26(12) . . ?
C17 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
O2 C17 C13 111.33(13) . . ?
O2 C17 C16 111.07(13) . . ?
O2 C17 C18 102.55(13) . . ?
C13 C17 C16 103.66(13) . . ?
C18 C17 C13 117.14(12) . . ?
C18 C17 C16 111.29(15) . . ?
C17 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 C17 102.81(14) . . ?
C19 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C20 C19 C18 102.84(16) . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
O2 C20 C19 110.15(15) . . ?
O3 C20 O2 121.3(2) . . ?
O3 C20 C19 128.5(2) . . ?
C1 C21 H21A 109.5 . . ?
C1 C21 H21B 109.5 . . ?
C1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 S1 122.7(3) . . ?
O4 C23 C24 123.6(3) . . ?
C24 C23 S1 113.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 S2 O6 118.08(15) . . ?
O5 S2 N1 110.00(14) . . ?
O5 S2 C27 110.48(12) . . ?
O6 S2 N1 109.33(12) . . ?
O6 S2 C27 112.71(11) . . ?
N1 S2 C27 93.48(11) . . ?
S2 N1 H1 122.2 . . ?
C25 N1 S2 115.51(18) . . ?
C25 N1 H1 122.2 . . ?
O7 C25 N1 123.5(3) . . ?
O7 C25 C26 127.5(3) . . ?
N1 C25 C26 108.99(19) . . ?
C27 C26 C25 112.83(18) . . ?
C31 C26 C25 128.1(3) . . ?
C31 C26 C27 119.1(3) . . ?
C26 C27 S2 109.13(18) . . ?
C28 C27 S2 127.56(19) . . ?
C28 C27 C26 123.3(2) . . ?
C27 C28 H28 121.7 . . ?
C27 C28 C29 116.5(3) . . ?
C29 C28 H28 121.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.9(3) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 H31 120.8 . . ?
C30 C31 C26 118.5(3) . . ?
C30 C31 H31 120.8 . . ?
H8A O8 H8A 69.7 . 2_756 ?
H8A O8 H8B 104.5 2_756 2_756 ?
H8A O8 H8B 165.6 . 2_756 ?
H8A O8 H8B 104.5 . . ?
H8B O8 H8A 165.6 . 2_756 ?
H8B O8 H8B 84.1 . 2_756 ?
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
S1 C8 1.838(2) . ?
S1 C23 1.763(3) . ?
O1 C4 1.234(2) . ?
O2 C17 1.4705(18) . ?
O2 C20 1.350(3) . ?
O3 C20 1.201(2) . ?
O4 C23 1.186(6) . ?
C1 C2 1.541(3) . ?
C1 C6 1.516(2) . ?
C1 C10 1.563(2) . ?
C1 C21 1.545(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.531(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.482(3) . ?
C4 C5 1.459(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.342(3) . ?
C6 C7 1.508(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.529(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.542(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.541(2) . ?
C9 C14 1.522(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.537(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.534(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.524(2) . ?
C13 C14 1.543(2) . ?
C13 C17 1.542(2) . ?
C13 C22 1.539(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.536(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.545(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.543(2) . ?
C17 C18 1.535(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.517(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.491(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.505(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S2 O5 1.428(2) . ?
S2 O6 1.4297(19) . ?
S2 N1 1.6388(18) . ?
S2 C27 1.746(2) . ?
O7 C25 1.216(3) . ?
N1 H1 0.8600 . ?
N1 C25 1.379(3) . ?
C25 C26 1.476(4) . ?
C26 C27 1.394(3) . ?
C26 C31 1.387(4) . ?
C27 C28 1.375(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(7) . ?
C31 H31 0.9300 . ?
O8 H8A 0.8496 2_756 ?
O8 H8A 0.8496 . ?
O8 H8B 0.8496 2_756 ?
O8 H8B 0.8496 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.86 1.90 2.706(3) 154.5 . yes
C29 H29 O4 0.93 2.46 3.169(4) 132.8 4_637 yes
O8 H8A O3 0.85 2.46 3.059(5) 128.1 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C10 69.71(15) . . . . ?
S1 C8 C9 C14 -53.87(15) . . . . ?
O1 C4 C5 C6 174.4(2) . . . . ?
O2 C17 C18 C19 31.67(16) . . . . ?
C1 C2 C3 C4 -56.1(3) . . . . ?
C1 C6 C7 C8 -52.8(3) . . . . ?
C1 C10 C11 C12 -177.61(14) . . . . ?
C2 C1 C6 C5 -11.4(2) . . . . ?
C2 C1 C6 C7 168.74(17) . . . . ?
C2 C1 C10 C9 -171.66(14) . . . . ?
C2 C1 C10 C11 59.51(18) . . . . ?
C2 C3 C4 O1 -143.8(2) . . . . ?
C2 C3 C4 C5 37.4(3) . . . . ?
C3 C4 C5 C6 -6.8(3) . . . . ?
C4 C5 C6 C1 -7.1(3) . . . . ?
C4 C5 C6 C7 172.75(19) . . . . ?
C5 C6 C7 C8 127.4(2) . . . . ?
C6 C1 C2 C3 42.7(2) . . . . ?
C6 C1 C10 C9 -52.47(17) . . . . ?
C6 C1 C10 C11 178.70(14) . . . . ?
C6 C7 C8 S1 -73.1(2) . . . . ?
C6 C7 C8 C9 51.7(2) . . . . ?
C7 C8 C9 C10 -53.94(19) . . . . ?
C7 C8 C9 C14 -177.52(14) . . . . ?
C8 S1 C23 O4 1.2(5) . . . . ?
C8 S1 C23 C24 -177.3(3) . . . . ?
C8 C9 C10 C1 56.18(17) . . . . ?
C8 C9 C10 C11 -175.01(14) . . . . ?
C8 C9 C14 C13 178.20(12) . . . . ?
C8 C9 C14 C15 -58.40(19) . . . . ?
C9 C10 C11 C12 52.99(18) . . . . ?
C9 C14 C15 C16 -159.00(16) . . . . ?
C10 C1 C2 C3 160.34(18) . . . . ?
C10 C1 C6 C5 -129.09(19) . . . . ?
C10 C1 C6 C7 51.0(2) . . . . ?
C10 C9 C14 C13 54.08(16) . . . . ?
C10 C9 C14 C15 177.48(14) . . . . ?
C10 C11 C12 C13 -56.94(18) . . . . ?
C11 C12 C13 C14 57.53(17) . . . . ?
C11 C12 C13 C17 167.87(13) . . . . ?
C11 C12 C13 C22 -65.71(18) . . . . ?
C12 C13 C14 C9 -57.92(16) . . . . ?
C12 C13 C14 C15 171.16(14) . . . . ?
C12 C13 C17 O2 78.13(17) . . . . ?
C12 C13 C17 C16 -162.39(14) . . . . ?
C12 C13 C17 C18 -39.4(2) . . . . ?
C13 C14 C15 C16 -30.78(19) . . . . ?
C13 C17 C18 C19 153.87(14) . . . . ?
C14 C9 C10 C1 -179.19(13) . . . . ?
C14 C9 C10 C11 -50.38(17) . . . . ?
C14 C13 C17 O2 -165.73(12) . . . . ?
C14 C13 C17 C16 -46.25(15) . . . . ?
C14 C13 C17 C18 76.74(16) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 C16 C17 O2 148.26(16) . . . . ?
C15 C16 C17 C13 28.60(19) . . . . ?
C15 C16 C17 C18 -98.16(18) . . . . ?
C16 C17 C18 C19 -87.15(16) . . . . ?
C17 O2 C20 O3 -176.4(2) . . . . ?
C17 O2 C20 C19 2.2(2) . . . . ?
C17 C13 C14 C9 178.43(12) . . . . ?
C17 C13 C14 C15 47.51(15) . . . . ?
C17 C18 C19 C20 -30.42(19) . . . . ?
C18 C19 C20 O2 18.5(2) . . . . ?
C18 C19 C20 O3 -163.0(3) . . . . ?
C20 O2 C17 C13 -147.70(15) . . . . ?
C20 O2 C17 C16 97.33(19) . . . . ?
C20 O2 C17 C18 -21.65(18) . . . . ?
C21 C1 C2 C3 -76.8(2) . . . . ?
C21 C1 C6 C5 109.2(2) . . . . ?
C21 C1 C6 C7 -70.7(2) . . . . ?
C21 C1 C10 C9 66.8(2) . . . . ?
C21 C1 C10 C11 -62.1(2) . . . . ?
C22 C13 C14 C9 63.36(17) . . . . ?
C22 C13 C14 C15 -67.55(17) . . . . ?
C22 C13 C17 O2 -48.2(2) . . . . ?
C22 C13 C17 C16 71.23(19) . . . . ?
C22 C13 C17 C18 -165.78(16) . . . . ?
C23 S1 C8 C7 -100.35(17) . . . . ?
C23 S1 C8 C9 135.79(16) . . . . ?
S2 N1 C25 O7 177.3(2) . . . . ?
S2 N1 C25 C26 -1.6(3) . . . . ?
S2 C27 C28 C29 -178.3(2) . . . . ?
O5 S2 N1 C25 113.4(2) . . . . ?
O5 S2 C27 C26 -111.40(18) . . . . ?
O5 S2 C27 C28 68.1(2) . . . . ?
O6 S2 N1 C25 -115.42(19) . . . . ?
O6 S2 C27 C26 114.10(17) . . . . ?
O6 S2 C27 C28 -66.4(2) . . . . ?
O7 C25 C26 C27 -176.1(3) . . . . ?
O7 C25 C26 C31 2.4(4) . . . . ?
N1 S2 C27 C26 1.46(16) . . . . ?
N1 S2 C27 C28 -179.0(2) . . . . ?
N1 C25 C26 C27 2.7(3) . . . . ?
N1 C25 C26 C31 -178.8(3) . . . . ?
C25 C26 C27 S2 -2.6(2) . . . . ?
C25 C26 C27 C28 177.9(2) . . . . ?
C25 C26 C31 C30 -178.1(3) . . . . ?
C26 C27 C28 C29 1.1(4) . . . . ?
C27 S2 N1 C25 0.13(19) . . . . ?
C27 C26 C31 C30 0.4(4) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
C29 C30 C31 C26 -0.3(5) . . . . ?
C31 C26 C27 S2 178.7(2) . . . . ?
C31 C26 C27 C28 -0.8(3) . . . . ?
