#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:08:32 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247404.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_7247404
loop_
_publ_author_name
'Yang, Fengyi'
'Chen, Jiali'
'Wang, Junwen'
'Liu, Jinjian'
_publ_section_title
;
 Five novel supramolecular assemblies constructed from the
 thiazolothiazole extended viologen moiety
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5461
_journal_page_last               5469
_journal_paper_doi               10.1039/D3CE00650F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C20 H16 N4 O4 S2, C6 H2 O4 S, 5(H2 O)'
_chemical_formula_sum            'C26 H28 N4 O13 S3'
_chemical_formula_weight         700.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-05 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.837(3)
_cell_angle_beta                 97.142(3)
_cell_angle_gamma                99.330(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5645(8)
_cell_length_b                   11.3096(12)
_cell_length_c                   18.1129(19)
_cell_measurement_reflns_used    5084
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.28
_cell_volume                     1505.4(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5150
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0857
_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)+(0.0700P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2912
_reflns_number_total             5150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00650f2.cif
_cod_data_source_block           a-1
_cod_depositor_comments
'Adding full bibliography for 7247401--7247405.cif.'
_cod_database_code               7247404
_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   0.963
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(5)
 0.49(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Sof: O3(0.5) H3C(0.5) H3D(0.5) O5(0.5) H5A(0.5) H5B(0.5)
4.a Riding coordinates:
 O7(H7A,H7B), O16(H16A,H16B), O1(H1A,H1B), O2(H2A,H2B), O3(H3C,H3D), O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C34(H34A,H34B), C37(H37A,H37B), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C22(H22), C23(H23), C26(H26), C31(H31), C36(H36), C38(H38),
 C39(H39), C4(H4), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.4425(2) 0.09271(13) 0.43453(9) 0.0336(4) Uani 1 1 d . . . . .
S2 S 0.5451(2) 0.40769(13) 0.57793(9) 0.0377(5) Uani 1 1 d . . . . .
S3 S 0.0891(2) 0.33205(14) 0.42942(10) 0.0398(5) Uani 1 1 d . . . . .
O4 O 0.7825(6) 0.0861(4) -0.0475(2) 0.0396(11) Uani 1 1 d . . . . .
N5 N 0.3906(7) 0.1828(4) 0.5789(3) 0.0282(12) Uani 1 1 d . . . . .
N6 N 0.5913(7) 0.3177(4) 0.4325(3) 0.0299(12) Uani 1 1 d . . . . .
O7 O 0.1471(6) 0.1367(4) 0.0119(3) 0.0495(13) Uani 1 1 d . . . . .
H7A H 0.165560 0.069747 0.026010 0.074 Uiso 1 1 d R U . . .
H7B H 0.034760 0.124607 -0.004750 0.074 Uiso 1 1 d R U . . .
O8 O 0.1174(7) 0.5654(4) 0.8981(3) 0.0488(13) Uani 1 1 d . . . . .
O10 O 0.2088(7) 0.3908(4) 0.2874(3) 0.0554(14) Uani 1 1 d . . . . .
N11 N 0.6924(7) 0.1551(4) 0.1762(3) 0.0341(13) Uani 1 1 d . . . . .
N12 N 0.3055(7) 0.3415(4) 0.8386(2) 0.0287(12) Uani 1 1 d . . . . .
C13 C 0.4322(8) 0.2905(5) 0.6192(3) 0.0260(14) Uani 1 1 d . . . . .
C14 C 0.5513(8) 0.2118(5) 0.3926(3) 0.0263(14) Uani 1 1 d . . . . .
O15 O -0.1210(7) 0.1580(5) 0.5820(3) 0.0590(14) Uani 1 1 d . . . . .
O16 O 0.9036(7) 0.0384(4) 0.8173(3) 0.0587(14) Uani 1 1 d . . . . .
H16A H 0.815614 -0.001669 0.786160 0.088 Uiso 1 1 d R U . . .
H16B H 0.979354 -0.009199 0.821930 0.088 Uiso 1 1 d R U . . .
C17 C 0.2831(9) 0.2199(5) 0.7240(3) 0.0343(15) Uani 1 1 d . . . . .
H17 H 0.238528 0.146663 0.694201 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4519(8) 0.1937(5) 0.5127(3) 0.0282(14) Uani 1 1 d . . . . .
C19 C 0.1585(9) 0.2802(6) 0.2842(4) 0.0400(16) Uani 1 1 d . . . . .
C20 C 0.5938(8) 0.1908(5) 0.3163(3) 0.0283(14) Uani 1 1 d . . . . .
C21 C 0.3899(8) 0.3111(5) 0.6956(3) 0.0278(14) Uani 1 1 d . . . . .
C22 C 0.5986(9) 0.0634(6) 0.2040(3) 0.0402(17) Uani 1 1 d . . . . .
H22 H 0.567750 -0.012033 0.175459 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2431(9) 0.2363(5) 0.7945(3) 0.0354(16) Uani 1 1 d . . . . .
H23 H 0.171591 0.174113 0.812810 0.042 Uiso 1 1 calc R U . . .
O24 O 0.5510(7) 0.1709(4) -0.0893(3) 0.0574(14) Uani 1 1 d . . . . .
C25 C 0.6175(9) 0.1703(5) 0.0421(3) 0.0342(15) Uani 1 1 d . . . . .
H25A H 0.620586 0.256580 0.051806 0.041 Uiso 1 1 calc R U . . .
H25B H 0.496543 0.130375 0.046827 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6849(9) 0.2853(5) 0.2853(3) 0.0330(15) Uani 1 1 d . . . . .
H26 H 0.713026 0.362299 0.311944 0.040 Uiso 1 1 calc R U . . .
O27 O 0.0097(7) 0.3500(4) 0.5839(3) 0.0549(13) Uani 1 1 d . . . . .
C28 C 0.6503(9) 0.1406(5) -0.0389(3) 0.0322(15) Uani 1 1 d . . . . .
O29 O 0.1636(8) 0.2052(4) 0.2301(3) 0.0605(15) Uani 1 1 d . . . . .
O30 O -0.1633(7) 0.4771(4) 0.9001(3) 0.0545(14) Uani 1 1 d . . . . .
C31 C 0.4523(8) 0.4175(5) 0.7419(3) 0.0344(15) Uani 1 1 d . . . . .
H31 H 0.525199 0.480548 0.724999 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0858(9) 0.2338(5) 0.3497(4) 0.0368(16) Uani 1 1 d . . . . .
C33 C 0.5379(8) 0.3068(5) 0.5010(3) 0.0313(15) Uani 1 1 d . . . . .
C34 C 0.7464(9) 0.1356(6) 0.1007(3) 0.0366(16) Uani 1 1 d . . . . .
H34A H 0.865725 0.182637 0.100872 0.044 Uiso 1 1 calc R U . . .
H34B H 0.753685 0.051051 0.088996 0.044 Uiso 1 1 calc R U . . .
C35 C -0.0103(8) 0.2174(5) 0.4747(3) 0.0334(15) Uani 1 1 d . . . . .
C36 C 0.7337(9) 0.2657(6) 0.2156(3) 0.0361(15) Uani 1 1 d . . . . .
H36 H 0.796056 0.329330 0.195155 0.043 Uiso 1 1 calc R U . . .
C37 C 0.0616(9) 0.3587(5) 0.9176(3) 0.0361(16) Uani 1 1 d . . . . .
H37A H 0.031260 0.340423 0.966191 0.043 Uiso 1 1 calc R U . . .
H37B H -0.009664 0.296187 0.880078 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4076(8) 0.4307(5) 0.8126(3) 0.0325(15) Uani 1 1 d . . . . .
H38 H 0.449235 0.503544 0.843233 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5475(9) 0.0787(6) 0.2733(3) 0.0370(16) Uani 1 1 d . . . . .
H39 H 0.481650 0.014241 0.291706 0.044 Uiso 1 1 calc R U . . .
C40 C 0.0079(10) 0.4786(6) 0.9033(3) 0.0364(16) Uani 1 1 d . . . . .
O1 O 0.2870(6) 0.3285(4) 0.1197(3) 0.0461(12) Uani 1 1 d . . . . .
H1A H 0.233109 0.272649 0.085489 0.069 Uiso 1 1 d R U . . .
H1B H 0.263309 0.302149 0.160309 0.069 Uiso 1 1 d R U . . .
C3 C 0.2597(9) 0.3544(6) 0.9162(3) 0.0392(16) Uani 1 1 d . . . . .
H3A H 0.331954 0.427790 0.944025 0.047 Uiso 1 1 calc R U . . .
H3B H 0.290514 0.286830 0.941026 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0115(9) 0.1188(6) 0.3589(4) 0.0398(16) Uani 1 1 d . . . . .
H4 H -0.001990 0.053194 0.322060 0.048 Uiso 1 1 calc R U . . .
C1 C -0.0458(9) 0.2397(6) 0.5514(4) 0.0379(16) Uani 1 1 d . . . . .
C8 C -0.0425(9) 0.1099(6) 0.4299(4) 0.0405(17) Uani 1 1 d . . . . .
H8 H -0.095065 0.037590 0.444780 0.049 Uiso 1 1 calc R U . . .
O2 O 0.9549(8) 0.4101(5) 0.7217(3) 0.0708(16) Uani 1 1 d . . . . .
H2A H 0.892553 0.465015 0.714126 0.106 Uiso 1 1 d R U . . .
H2B H 0.876883 0.346875 0.721716 0.106 Uiso 1 1 d R U . . .
O3 O 0.7690(15) 0.1871(9) 0.7141(5) 0.057(3) Uani 0.5 1 d . . P A 2
H3C H 0.821983 0.173260 0.755718 0.086 Uiso 0.5 1 d R U P A 2
H3D H 0.824033 0.163200 0.678848 0.086 Uiso 0.5 1 d R U P A 2
O5 O 0.7236(16) 0.2061(10) 0.7672(8) 0.080(4) Uani 0.5 1 d . . P B 1
H5A H 0.816975 0.177012 0.758771 0.119 Uiso 0.5 1 d R U P B 1
H5B H 0.701325 0.194592 0.811041 0.119 Uiso 0.5 1 d R U P B 1
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
C18 S1 C14 87.9(3) . . ?
C33 S2 C13 88.0(3) . . ?
C35 S3 C32 91.8(3) . . ?
C13 N5 C18 107.4(5) . . ?
C14 N6 C33 108.4(5) . . ?
H7A O7 H7B 104.5 . . ?
C22 N11 C34 119.8(5) . . ?
C22 N11 C36 120.4(5) . . ?
C36 N11 C34 119.8(5) . . ?
C23 N12 C3 118.6(5) . . ?
C38 N12 C23 119.9(5) . . ?
C38 N12 C3 121.6(5) . . ?
N5 C13 S2 116.9(4) . . ?
N5 C13 C21 122.2(5) . . ?
C21 C13 S2 120.9(4) . . ?
N6 C14 S1 116.9(4) . . ?
N6 C14 C20 122.6(5) . . ?
C20 C14 S1 120.4(4) . . ?
H16A O16 H16B 104.5 . . ?
C21 C17 H17 119.6 . . ?
C23 C17 H17 119.6 . . ?
C23 C17 C21 120.7(6) . . ?
N5 C18 S1 132.5(4) . . ?
N5 C18 C33 117.8(5) . . ?
C33 C18 S1 109.7(4) . . ?
O10 C19 C32 117.8(6) . . ?
O29 C19 O10 125.0(6) . . ?
O29 C19 C32 117.2(6) . . ?
C26 C20 C14 119.4(5) . . ?
C26 C20 C39 118.1(5) . . ?
C39 C20 C14 122.6(5) . . ?
C17 C21 C13 119.5(5) . . ?
C31 C21 C13 123.1(5) . . ?
C31 C21 C17 117.3(5) . . ?
N11 C22 H22 119.5 . . ?
N11 C22 C39 121.1(6) . . ?
C39 C22 H22 119.5 . . ?
N12 C23 C17 120.7(5) . . ?
N12 C23 H23 119.7 . . ?
C17 C23 H23 119.7 . . ?
H25A C25 H25B 107.4 . . ?
C28 C25 H25A 108.3 . . ?
C28 C25 H25B 108.3 . . ?
C34 C25 H25A 108.3 . . ?
C34 C25 H25B 108.3 . . ?
C34 C25 C28 116.0(5) . . ?
C20 C26 H26 120.0 . . ?
C36 C26 C20 120.0(6) . . ?
C36 C26 H26 120.0 . . ?
O4 C28 C25 115.9(5) . . ?
O24 C28 O4 125.5(5) . . ?
O24 C28 C25 118.6(5) . . ?
C21 C31 H31 120.0 . . ?
C38 C31 C21 120.1(5) . . ?
C38 C31 H31 120.0 . . ?
C19 C32 S3 119.6(5) . . ?
C4 C32 S3 110.8(5) . . ?
C4 C32 C19 129.6(6) . . ?
N6 C33 S2 133.0(5) . . ?
N6 C33 C18 117.1(5) . . ?
C18 C33 S2 109.9(4) . . ?
N11 C34 H34A 109.2 . . ?
N11 C34 H34B 109.2 . . ?
C25 C34 N11 112.1(5) . . ?
C25 C34 H34A 109.2 . . ?
C25 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C1 C35 S3 121.4(5) . . ?
C8 C35 S3 111.0(5) . . ?
C8 C35 C1 127.6(6) . . ?
N11 C36 C26 120.6(5) . . ?
N11 C36 H36 119.7 . . ?
C26 C36 H36 119.7 . . ?
H37A C37 H37B 107.6 . . ?
C40 C37 H37A 108.6 . . ?
C40 C37 H37B 108.6 . . ?
C3 C37 H37A 108.6 . . ?
C3 C37 H37B 108.6 . . ?
C3 C37 C40 114.6(5) . . ?
N12 C38 C31 121.3(6) . . ?
N12 C38 H38 119.4 . . ?
C31 C38 H38 119.4 . . ?
C20 C39 H39 120.1 . . ?
C22 C39 C20 119.8(6) . . ?
C22 C39 H39 120.1 . . ?
O8 C40 O30 124.8(6) . . ?
O8 C40 C37 122.1(6) . . ?
O30 C40 C37 113.1(6) . . ?
H1A O1 H1B 104.5 . . ?
N12 C3 C37 112.4(5) . . ?
N12 C3 H3A 109.1 . . ?
N12 C3 H3B 109.1 . . ?
C37 C3 H3A 109.1 . . ?
C37 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C32 C4 H4 123.5 . . ?
C32 C4 C8 113.0(6) . . ?
C8 C4 H4 123.5 . . ?
O15 C1 O27 124.0(6) . . ?
O15 C1 C35 120.6(6) . . ?
O27 C1 C35 115.4(6) . . ?
C35 C8 C4 113.3(6) . . ?
C35 C8 H8 123.3 . . ?
C4 C8 H8 123.3 . . ?
H2A O2 H2B 104.5 . . ?
H3C O3 H3D 109.5 . . ?
H5A O5 H5B 109.4 . . ?
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 C14 1.753(6) . ?
S1 C18 1.713(6) . ?
S2 C13 1.743(5) . ?
S2 C33 1.698(6) . ?
S3 C32 1.725(7) . ?
S3 C35 1.724(6) . ?
O4 C28 1.274(7) . ?
N5 C13 1.325(7) . ?
N5 C18 1.347(7) . ?
N6 C14 1.303(7) . ?
N6 C33 1.363(7) . ?
O7 H7A 0.8497 . ?
O7 H7B 0.8502 . ?
O8 C40 1.197(7) . ?
O10 C19 1.240(8) . ?
N11 C22 1.337(8) . ?
N11 C34 1.480(7) . ?
N11 C36 1.344(8) . ?
N12 C23 1.345(7) . ?
N12 C38 1.330(7) . ?
N12 C3 1.488(7) . ?
C13 C21 1.462(7) . ?
C14 C20 1.463(7) . ?
O15 C1 1.223(7) . ?
O16 H16A 0.8503 . ?
O16 H16B 0.8497 . ?
C17 H17 0.9300 . ?
C17 C21 1.387(8) . ?
C17 C23 1.350(8) . ?
C18 C33 1.387(8) . ?
C19 O29 1.238(8) . ?
C19 C32 1.476(8) . ?
C20 C26 1.383(8) . ?
C20 C39 1.387(8) . ?
C21 C31 1.373(8) . ?
C22 H22 0.9300 . ?
C22 C39 1.361(8) . ?
C23 H23 0.9300 . ?
O24 C28 1.221(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C28 1.532(8) . ?
C25 C34 1.477(8) . ?
C26 H26 0.9300 . ?
C26 C36 1.366(8) . ?
O27 C1 1.303(8) . ?
O30 C40 1.287(8) . ?
C31 H31 0.9300 . ?
C31 C38 1.366(8) . ?
C32 C4 1.367(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C1 1.454(9) . ?
C35 C8 1.360(9) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C40 1.514(8) . ?
C37 C3 1.511(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
O1 H1A 0.8504 . ?
O1 H1B 0.8497 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C8 1.404(9) . ?
C8 H8 0.9300 . ?
O2 H2A 0.8502 . ?
O2 H2B 0.8500 . ?
O3 H3C 0.8498 . ?
O3 H3D 0.8498 . ?
O5 H5A 0.8497 . ?
O5 H5B 0.8501 . ?
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 C14 C20 C26 -177.9(5) . . . . ?
S1 C14 C20 C39 1.6(8) . . . . ?
S1 C18 C33 S2 179.3(3) . . . . ?
S1 C18 C33 N6 1.9(7) . . . . ?
S2 C13 C21 C17 173.0(5) . . . . ?
S2 C13 C21 C31 -7.5(8) . . . . ?
S3 C32 C4 C8 0.0(7) . . . . ?
S3 C35 C1 O15 178.0(5) . . . . ?
S3 C35 C1 O27 -2.9(8) . . . . ?
S3 C35 C8 C4 -0.3(7) . . . . ?
N5 C13 C21 C17 -8.3(9) . . . . ?
N5 C13 C21 C31 171.2(6) . . . . ?
N5 C18 C33 S2 0.5(7) . . . . ?
N5 C18 C33 N6 -176.9(5) . . . . ?
N6 C14 C20 C26 2.1(9) . . . . ?
N6 C14 C20 C39 -178.5(6) . . . . ?
O10 C19 C32 S3 -4.8(8) . . . . ?
O10 C19 C32 C4 175.3(7) . . . . ?
N11 C22 C39 C20 -0.4(10) . . . . ?
C13 S2 C33 N6 176.6(6) . . . . ?
C13 S2 C33 C18 -0.2(5) . . . . ?
C13 N5 C18 S1 -179.0(5) . . . . ?
C13 N5 C18 C33 -0.6(7) . . . . ?
C13 C21 C31 C38 180.0(6) . . . . ?
C14 S1 C18 N5 177.6(6) . . . . ?
C14 S1 C18 C33 -0.9(4) . . . . ?
C14 N6 C33 S2 -178.6(5) . . . . ?
C14 N6 C33 C18 -2.0(7) . . . . ?
C14 C20 C26 C36 176.6(6) . . . . ?
C14 C20 C39 C22 -176.8(6) . . . . ?
C17 C21 C31 C38 -0.6(9) . . . . ?
C18 S1 C14 N6 -0.2(5) . . . . ?
C18 S1 C14 C20 179.8(5) . . . . ?
C18 N5 C13 S2 0.4(6) . . . . ?
C18 N5 C13 C21 -178.3(5) . . . . ?
C19 C32 C4 C8 179.9(6) . . . . ?
C20 C26 C36 N11 0.6(9) . . . . ?
C21 C17 C23 N12 0.2(10) . . . . ?
C21 C31 C38 N12 0.9(9) . . . . ?
C22 N11 C34 C25 95.8(7) . . . . ?
C22 N11 C36 C26 1.8(9) . . . . ?
C23 N12 C38 C31 -0.7(9) . . . . ?
C23 N12 C3 C37 -69.7(7) . . . . ?
C23 C17 C21 C13 179.5(6) . . . . ?
C23 C17 C21 C31 0.0(9) . . . . ?
C26 C20 C39 C22 2.7(9) . . . . ?
C28 C25 C34 N11 -173.6(5) . . . . ?
O29 C19 C32 S3 175.6(5) . . . . ?
O29 C19 C32 C4 -4.3(11) . . . . ?
C32 S3 C35 C1 178.6(5) . . . . ?
C32 S3 C35 C8 0.2(5) . . . . ?
C32 C4 C8 C35 0.2(8) . . . . ?
C33 S2 C13 N5 -0.2(5) . . . . ?
C33 S2 C13 C21 178.6(5) . . . . ?
C33 N6 C14 S1 1.2(6) . . . . ?
C33 N6 C14 C20 -178.7(5) . . . . ?
C34 N11 C22 C39 179.9(6) . . . . ?
C34 N11 C36 C26 180.0(6) . . . . ?
C34 C25 C28 O4 1.9(8) . . . . ?
C34 C25 C28 O24 -177.7(6) . . . . ?
C35 S3 C32 C19 180.0(5) . . . . ?
C35 S3 C32 C4 -0.1(5) . . . . ?
C36 N11 C22 C39 -2.0(10) . . . . ?
C36 N11 C34 C25 -82.3(7) . . . . ?
C38 N12 C23 C17 0.1(9) . . . . ?
C38 N12 C3 C37 111.1(6) . . . . ?
C39 C20 C26 C36 -2.8(9) . . . . ?
C40 C37 C3 N12 -76.9(7) . . . . ?
C3 N12 C23 C17 -179.1(6) . . . . ?
C3 N12 C38 C31 178.6(6) . . . . ?
C3 C37 C40 O8 -6.3(8) . . . . ?
C3 C37 C40 O30 175.8(5) . . . . ?
C1 C35 C8 C4 -178.6(6) . . . . ?
C8 C35 C1 O15 -3.9(10) . . . . ?
C8 C35 C1 O27 175.2(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(5)
2 0.49(5)
