#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:51:39 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/35/7243580.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_7243580
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, H0.25 O0.13, C7 H5 N O3 S'
_chemical_formula_sum            'C31 H37.25 N O7.12 S2'
_chemical_formula_weight         601.99
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2021-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-14 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.404(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.321(6)
_cell_length_b                   6.4135(15)
_cell_length_c                   22.097(5)
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.62
_cell_volume                     3062.8(12)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (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 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16159
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.745
_diffrn_reflns_theta_min         1.611
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1277
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 1729 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8823
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0560P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                5560
_reflns_number_total             8823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00830g6.cif
_cod_data_source_block           mo_210305a_0m
_cod_depositor_comments
'Adding full bibliography for 7243578--7243582.cif.'
_cod_database_code               7243580
_shelx_shelxl_version_number     2014/7
_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   0.978
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Restrained distances
 H8A-O8
 0.85 with sigma of 0.001
 H8A_$1-H8A
 1.35 with sigma of 0.02
2. Others
 Fixed Sof: O8(0.125) H8A(0.25)
 Fixed Uiso: H2A(0.061) H2B(0.061) H3A(0.072) H3B(0.072) H5(0.063) H7A(0.069)
 H7B(0.069) H8(0.056) H9(0.047) H10(0.043) H11A(0.051) H11B(0.051) H12A(0.049)
 H12B(0.049) H14(0.043) H15A(0.058) H15B(0.058) H16A(0.06) H16B(0.06)
 H18A(0.051) H18B(0.051) H19A(0.059) H19B(0.059) H21A(0.101) H21B(0.101)
 H21C(0.101) H22A(0.081) H22B(0.081) H22C(0.081) H24A(0.135) H24B(0.135)
 H24C(0.135) H8A(0.246) H28(0.077) H29(0.107) H30(0.11) H31(0.101) H1(0.071)
 Fixed X: H2A(0.1025) H2B(0.0646) H3A(0.0184) H3B(0.0072) H5(0.1499)
 H7A(0.234399) H7B(0.217) H8(0.3098) H9(0.2478) H10(0.2017) H11A(0.1392)
 H11B(0.1645) H12A(0.2359) H12B(0.2147) H14(0.3106) H15A(0.3941) H15B(0.365901)
 H16A(0.407) H16B(0.434999) H18A(0.3791) H18B(0.320601) H19A(0.443999)
 H19B(0.3944) H21A(0.107301) H21B(0.151601) H21C(0.0831) H22A(0.2658)
 H22B(0.312301) H22C(0.2418) H24A(0.4359) H24B(0.3749) H24C(0.4188) O8(0.5)
 H8A(0.470099) H28(0.006499) H29(0.0825) H30(0.183201) H31(0.2134) H1(0.0757)
 Fixed Y: H2A(0.627101) H2B(0.8254) H3A(0.8378) H3B(0.615901) H5(0.638101)
 H7A(0.847) H7B(1.061701) H8(0.9712) H9(1.120701) H10(0.7187) H11A(0.8563)
 H11B(1.0814) H12A(0.75) H12B(0.9472) H14(0.7862) H15A(0.946199) H15B(1.1715)
 H16A(1.189) H16B(0.9636) H18A(0.6569) H18B(0.6568) H19A(0.7433) H19B(0.6195)
 H21A(1.177) H21B(1.2076) H21C(1.1347) H22A(1.286399) H22B(1.3198) H22C(1.2857)
 H24A(0.425) H24B(0.311601) H24C(0.4087) H8A(0.8343) H28(-0.364699) H29(-
 0.5647) H30(-0.458899) H31(-0.151899) H1(0.306399)
 Fixed Z: H2A(0.116) H2B(0.075) H3A(0.143101) H3B(0.1084) H5(0.311101)
 H7A(0.351301) H7B(0.311601) H8(0.3265) H9(0.2173) H10(0.163401) H11A(0.051101)
 H11B(0.0787) H12A(0.073) H12B(0.023701) H14(0.200399) H15A(0.289499)
 H15B(0.2644) H16A(0.195901) H16B(0.220901) H18A(0.166301) H18B(0.0884)
 H19A(0.128901) H19B(0.060901) H21A(0.120501) H21B(0.202399) H21C(0.171801)
 H22A(0.0684) H22B(0.1497) H22C(0.121001) H24A(0.4032) H24B(0.3866)
 H24C(0.461801) O8(0) H8A(0.0009) H28(0.3701) H29(0.4642) H30(0.5235)
 H31(0.496699) H1(0.3121)
;
_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
C1 C 0.13902(15) 0.8943(6) 0.17364(18) 0.0426(8) Uani 1 1 d . . . . .
C2 C 0.08563(15) 0.7559(7) 0.12092(19) 0.0509(9) Uani 1 1 d . . . . .
H2A H 0.1025 0.6271 0.1160 0.061 Uiso 1 1 d . . . . .
H2B H 0.0646 0.8254 0.0750 0.061 Uiso 1 1 d . . . . .
C3 C 0.03857(16) 0.7079(7) 0.1426(2) 0.0602(11) Uani 1 1 d . . . . .
H3A H 0.0184 0.8378 0.1431 0.072 Uiso 1 1 d . . . . .
H3B H 0.0072 0.6159 0.1084 0.072 Uiso 1 1 d . . . . .
C4 C 0.06972(15) 0.6115(7) 0.21377(19) 0.0509(8) Uani 1 1 d . . . . .
C5 C 0.13101(17) 0.6859(6) 0.26486(19) 0.0522(9) Uani 1 1 d . . . . .
H5 H 0.1499 0.6381 0.3111 0.063 Uiso 1 1 d . . . . .
C6 C 0.16201(15) 0.8219(6) 0.24920(18) 0.0452(8) Uani 1 1 d . . . . .
C7 C 0.22253(18) 0.9127(7) 0.30669(19) 0.0579(10) Uani 1 1 d . . . . .
H7A H 0.2344 0.8470 0.3513 0.069 Uiso 1 1 d . . . . .
H7B H 0.2170 1.0617 0.3116 0.069 Uiso 1 1 d . . . . .
C8 C 0.27458(16) 0.8857(6) 0.29171(18) 0.0469(8) Uani 1 1 d . . . . .
H8 H 0.3098 0.9712 0.3265 0.056 Uiso 1 1 d . . . . .
C9 C 0.25481(14) 0.9685(5) 0.21773(16) 0.0391(7) Uani 1 1 d . . . . .
H9 H 0.2478 1.1207 0.2173 0.047 Uiso 1 1 d . . . . .
C10 C 0.19358(14) 0.8671(5) 0.16052(16) 0.0354(6) Uani 1 1 d . . . . .
H10 H 0.2017 0.7187 0.1634 0.043 Uiso 1 1 d . . . . .
C11 C 0.17544(14) 0.9329(6) 0.08516(16) 0.0427(8) Uani 1 1 d . . . . .
H11A H 0.1392 0.8563 0.0511 0.051 Uiso 1 1 d . . . . .
H11B H 0.1645 1.0814 0.0787 0.051 Uiso 1 1 d . . . . .
C12 C 0.22754(14) 0.8962(6) 0.07089(16) 0.0412(7) Uani 1 1 d . . . . .
H12A H 0.2359 0.7500 0.0730 0.049 Uiso 1 1 d . . . . .
H12B H 0.2147 0.9472 0.0237 0.049 Uiso 1 1 d . . . . .
C13 C 0.28628(14) 1.0097(5) 0.12503(16) 0.0367(7) Uani 1 1 d . . . . .
C14 C 0.30439(14) 0.9354(5) 0.19960(16) 0.0361(7) Uani 1 1 d . . . . .
H14 H 0.3106 0.7862 0.2004 0.043 Uiso 1 1 d . . . . .
C15 C 0.36915(14) 1.0316(6) 0.24848(17) 0.0484(8) Uani 1 1 d . . . . .
H15A H 0.3941 0.9462 0.2895 0.058 Uiso 1 1 d . . . . .
H15B H 0.3659 1.1715 0.2644 0.058 Uiso 1 1 d . . . . .
C16 C 0.39748(14) 1.0435(6) 0.20096(18) 0.0500(8) Uani 1 1 d . . . . .
H16A H 0.4070 1.1890 0.1959 0.060 Uiso 1 1 d . . . . .
H16B H 0.4350 0.9636 0.2209 0.060 Uiso 1 1 d . . . . .
C17 C 0.34760(14) 0.9552(5) 0.12889(16) 0.0386(7) Uani 1 1 d . . . . .
C18 C 0.35898(15) 0.7262(6) 0.12082(17) 0.0429(8) Uani 1 1 d . . . . .
H18A H 0.3791 0.6569 0.1663 0.051 Uiso 1 1 d . . . . .
H18B H 0.3206 0.6568 0.0884 0.051 Uiso 1 1 d . . . . .
C19 C 0.40081(16) 0.7363(7) 0.09116(18) 0.0497(9) Uani 1 1 d . . . . .
H19A H 0.4440 0.7433 0.1289 0.059 Uiso 1 1 d . . . . .
H19B H 0.3944 0.6195 0.0609 0.059 Uiso 1 1 d . . . . .
C20 C 0.38177(16) 0.9342(7) 0.04962(19) 0.0514(9) Uani 1 1 d . . . . .
C21 C 0.1183(2) 1.1234(8) 0.1664(2) 0.0675(11) Uani 1 1 d . . . . .
H21A H 0.1073 1.1770 0.1205 0.101 Uiso 1 1 d . . . . .
H21B H 0.1516 1.2076 0.2024 0.101 Uiso 1 1 d . . . . .
H21C H 0.0831 1.1347 0.1718 0.101 Uiso 1 1 d . . . . .
C22 C 0.27559(18) 1.2460(6) 0.1151(2) 0.0539(9) Uani 1 1 d . . . . .
H22A H 0.2658 1.2864 0.0684 0.081 Uiso 1 1 d . . . . .
H22B H 0.3123 1.3198 0.1497 0.081 Uiso 1 1 d . . . . .
H22C H 0.2418 1.2857 0.1210 0.081 Uiso 1 1 d . . . . .
C23 C 0.3682(2) 0.6232(10) 0.3873(2) 0.0838(15) Uani 1 1 d . . . . .
C24 C 0.4023(3) 0.4224(11) 0.4117(3) 0.0915(17) Uani 1 1 d . . . . .
H24A H 0.4359 0.4250 0.4032 0.135 Uiso 1 1 d . . . . .
H24B H 0.3749 0.3116 0.3866 0.135 Uiso 1 1 d . . . . .
H24C H 0.4188 0.4087 0.4618 0.135 Uiso 1 1 d . . . . .
O1 O 0.04450(12) 0.4757(5) 0.22925(16) 0.0666(8) Uani 1 1 d . . . . .
O2 O 0.35061(10) 1.0558(4) 0.07100(12) 0.0482(6) Uani 1 1 d . . . . .
O3 O 0.39000(14) 0.9883(6) 0.00335(16) 0.0779(10) Uani 1 1 d . . . . .
O4 O 0.3866(2) 0.7826(9) 0.4208(2) 0.171(3) Uani 1 1 d . . . . .
O8 O 0.5000 0.7774(5) 0.0000 0.164(12) Uani 0.25 2 d DS T P . .
H8A H 0.4701 0.8343 0.0009 0.246 Uiso 0.25 1 d D . . . .
S1 S 0.29940(4) 0.61237(17) 0.30401(5) 0.0567(3) Uani 1 1 d . . . . .
C25 C 0.13630(16) 0.1220(8) 0.3886(2) 0.0612(11) Uani 1 1 d . . . . .
C26 C 0.12758(16) -0.0755(7) 0.41620(18) 0.0566(10) Uani 1 1 d . . . . .
C27 C 0.06678(16) -0.1436(6) 0.37981(17) 0.0485(9) Uani 1 1 d . . . . .
C28 C 0.0478(2) -0.3249(7) 0.3954(2) 0.0649(11) Uani 1 1 d . . . . .
H28 H 0.0065 -0.3647 0.3701 0.077 Uiso 1 1 d . . . . .
C29 C 0.0931(3) -0.4434(8) 0.4512(3) 0.0892(16) Uani 1 1 d . . . . .
H29 H 0.0825 -0.5647 0.4642 0.107 Uiso 1 1 d . . . . .
C30 C 0.1535(3) -0.3786(11) 0.4870(2) 0.0917(17) Uani 1 1 d . . . . .
H30 H 0.1832 -0.4589 0.5235 0.110 Uiso 1 1 d . . . . .
C31 C 0.1721(2) -0.1958(11) 0.4713(2) 0.0850(17) Uani 1 1 d . . . . .
H31 H 0.2134 -0.1519 0.4967 0.101 Uiso 1 1 d . . . . .
N1 N 0.07979(14) 0.1901(5) 0.33442(17) 0.0588(8) Uani 1 1 d . . . . .
H1 H 0.0757 0.3064 0.3121 0.071 Uiso 1 1 d . . . . .
O5 O -0.02040(13) 0.1385(6) 0.33100(18) 0.0820(10) Uani 1 1 d . . . . .
O6 O -0.00486(13) -0.0399(5) 0.24424(13) 0.0689(8) Uani 1 1 d . . . . .
O7 O 0.18440(13) 0.2124(7) 0.40731(19) 0.0941(12) Uani 1 1 d . . . . .
S2 S 0.02042(4) 0.03969(15) 0.31440(5) 0.0500(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 C1 C10 108.1(3) . . ?
C2 C1 C21 110.9(3) . . ?
C6 C1 C2 109.8(3) . . ?
C6 C1 C10 107.4(3) . . ?
C6 C1 C21 108.6(3) . . ?
C21 C1 C10 111.9(3) . . ?
C1 C2 C3 113.7(3) . . ?
C4 C3 C2 110.3(3) . . ?
C5 C4 C3 117.0(3) . . ?
O1 C4 C3 121.7(3) . . ?
O1 C4 C5 121.3(3) . . ?
C6 C5 C4 123.4(3) . . ?
C5 C6 C1 122.8(3) . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 C1 116.4(3) . . ?
C6 C7 C8 112.8(3) . . ?
C7 C8 C9 110.7(3) . . ?
C7 C8 S1 110.1(3) . . ?
C9 C8 S1 112.6(2) . . ?
C8 C9 C10 111.0(3) . . ?
C14 C9 C8 112.2(3) . . ?
C14 C9 C10 109.9(2) . . ?
C9 C10 C1 114.1(3) . . ?
C11 C10 C1 112.1(3) . . ?
C11 C10 C9 112.2(3) . . ?
C12 C11 C10 112.3(3) . . ?
C13 C12 C11 111.1(3) . . ?
C12 C13 C14 108.5(2) . . ?
C12 C13 C17 118.4(3) . . ?
C12 C13 C22 109.4(3) . . ?
C14 C13 C17 98.1(2) . . ?
C22 C13 C14 113.0(3) . . ?
C22 C13 C17 109.1(3) . . ?
C9 C14 C13 114.4(3) . . ?
C9 C14 C15 118.8(3) . . ?
C13 C14 C15 103.9(2) . . ?
C14 C15 C16 104.1(2) . . ?
C17 C16 C15 105.3(2) . . ?
C16 C17 C13 103.5(2) . . ?
C18 C17 C13 117.1(3) . . ?
C18 C17 C16 111.9(3) . . ?
O2 C17 C13 111.0(2) . . ?
O2 C17 C16 110.7(2) . . ?
O2 C17 C18 102.8(3) . . ?
C19 C18 C17 103.2(3) . . ?
C20 C19 C18 103.2(3) . . ?
O2 C20 C19 109.5(3) . . ?
O3 C20 C19 128.9(4) . . ?
O3 C20 O2 121.5(4) . . ?
C24 C23 S1 114.7(4) . . ?
O4 C23 C24 123.1(4) . . ?
O4 C23 S1 122.2(4) . . ?
C20 O2 C17 110.7(3) . . ?
C23 S1 C8 101.2(2) . . ?
N1 C25 C26 108.8(3) . . ?
O7 C25 C26 127.8(4) . . ?
O7 C25 N1 123.4(5) . . ?
C27 C26 C25 113.1(3) . . ?
C27 C26 C31 119.0(5) . . ?
C31 C26 C25 127.9(4) . . ?
C26 C27 S2 109.3(3) . . ?
C28 C27 C26 123.5(4) . . ?
C28 C27 S2 127.2(3) . . ?
C27 C28 C29 116.8(4) . . ?
C30 C29 C28 120.2(5) . . ?
C29 C30 C31 122.7(4) . . ?
C30 C31 C26 117.8(5) . . ?
C25 N1 S2 116.1(3) . . ?
N1 S2 C27 92.65(18) . . ?
O5 S2 C27 110.62(18) . . ?
O5 S2 N1 110.9(2) . . ?
O5 S2 O6 117.85(19) . . ?
O6 S2 C27 112.55(18) . . ?
O6 S2 N1 109.40(17) . . ?
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
C1 C2 1.527(5) . ?
C1 C6 1.526(5) . ?
C1 C10 1.562(4) . ?
C1 C21 1.540(6) . ?
C2 C3 1.530(5) . ?
C3 C4 1.477(5) . ?
C4 C5 1.444(5) . ?
C4 O1 1.229(4) . ?
C5 C6 1.334(5) . ?
C6 C7 1.508(5) . ?
C7 C8 1.527(5) . ?
C8 C9 1.533(5) . ?
C8 S1 1.834(4) . ?
C9 C10 1.543(4) . ?
C9 C14 1.519(4) . ?
C10 C11 1.538(4) . ?
C11 C12 1.526(4) . ?
C12 C13 1.523(4) . ?
C13 C14 1.538(4) . ?
C13 C17 1.550(4) . ?
C13 C22 1.535(5) . ?
C14 C15 1.546(4) . ?
C15 C16 1.552(5) . ?
C16 C17 1.535(4) . ?
C17 C18 1.525(5) . ?
C17 O2 1.470(4) . ?
C18 C19 1.510(5) . ?
C19 C20 1.492(6) . ?
C20 O2 1.357(4) . ?
C20 O3 1.196(4) . ?
C23 C24 1.487(8) . ?
C23 O4 1.204(7) . ?
C23 S1 1.756(4) . ?
C25 C26 1.471(7) . ?
C25 N1 1.374(5) . ?
C25 O7 1.211(5) . ?
C26 C27 1.385(5) . ?
C26 C31 1.385(6) . ?
C27 C28 1.369(6) . ?
C27 S2 1.755(4) . ?
C28 C29 1.393(6) . ?
C29 C30 1.369(8) . ?
C30 C31 1.375(9) . ?
N1 S2 1.641(3) . ?
O5 S2 1.414(3) . ?
O6 S2 1.428(3) . ?
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
O8 H8A O3 0.8500(14) 2.282(3) 3.132(3) 179.8(2) .
C29 H29 O4 0.917(6) 2.441(4) 3.137(6) 132.8(3) 4_536
N1 H1 O1 0.870(3) 1.910(3) 2.718(4) 153.9(2) .
