#------------------------------------------------------------------------------
#$Date: 2021-04-14 07:09:04 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/26/7242651.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_7242651
loop_
_publ_author_name
'Nakayama, Kentaro'
'Manako, Taisuke'
'Koibuchi, Ryo'
'Yoshikawa, Isao'
'Houjou, Hirohiko'
_publ_section_title
;
 Ratchet-like mechanism in a long-life photoproduct of salicylideneaniline
 enclathrated in a pillared-layer guanidinium disulfonate structure
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              13739
_journal_page_last               13742
_journal_paper_doi               10.1039/D1RA01823J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '2(C10 H6 O6 S2), 4(C H6 N3), C13 H11 N O'
_chemical_formula_sum            'C37 H47 N13 O13 S4'
_chemical_formula_weight         1010.11
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-02-10 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                113.601(2)
_cell_angle_beta                 99.3307(15)
_cell_angle_gamma                91.6841(16)
_cell_formula_units_Z            1
_cell_length_a                   7.12180(10)
_cell_length_b                   12.5455(3)
_cell_length_c                   13.6688(3)
_cell_measurement_reflns_used    17984
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.2060
_cell_measurement_theta_min      1.8950
_cell_volume                     1098.28(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30899
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.036
_diffrn_reflns_theta_min         1.781
_diffrn_source                   'rotating anode X-ray generator'
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0482
_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)+(0.0892P)²+0.7088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4669
_reflns_number_total             5282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra01823j2.cif
_cod_data_source_block           GDS-NpSA
_cod_database_code               7242651
_shelx_shelxl_version_number     2018/1
_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_min   0.943
_shelx_estimated_absorpt_t_max   0.971
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 0.78250(5) 0.39770(3) 0.16272(3) 0.00924(13) Uani 1 1 d . . . . .
O1 O 0.58686(17) 0.34247(10) 0.13595(10) 0.0153(3) Uani 1 1 d . . . . .
O2 O 0.90896(18) 0.32125(10) 0.09874(10) 0.0156(3) Uani 1 1 d . . . . .
O3 O 0.79046(17) 0.51250(10) 0.15857(9) 0.0127(2) Uani 1 1 d . . . . .
C1 C 0.8692(2) 0.42156(13) 0.29945(12) 0.0096(3) Uani 1 1 d . . . . .
C2 C 0.8685(2) 0.32305(14) 0.32560(13) 0.0150(3) Uani 1 1 d . . . . .
H1 H 0.823712 0.247217 0.270744 0.018 Uiso 1 1 calc R U . . .
C3 C 0.9330(2) 0.33837(14) 0.43068(13) 0.0154(3) Uani 1 1 d . . . . .
H2 H 0.933539 0.272466 0.448393 0.018 Uiso 1 1 calc R U . . .
C4 C 0.9991(2) 0.45115(13) 0.51361(13) 0.0110(3) Uani 1 1 d . . . . .
C5 C 0.9336(2) 0.53151(13) 0.37682(13) 0.0128(3) Uani 1 1 d . . . . .
H3 H 0.933404 0.596229 0.357383 0.015 Uiso 1 1 calc R U . . .
S2 S 0.78674(5) 0.89552(3) 0.16159(3) 0.00842(13) Uani 1 1 d . . . . .
O4 O 0.59045(16) 0.84081(10) 0.13191(10) 0.0140(3) Uani 1 1 d . . . . .
O5 O 0.91617(17) 0.81911(10) 0.10068(10) 0.0146(3) Uani 1 1 d . . . . .
O6 O 0.79932(16) 1.01030(10) 0.15740(9) 0.0116(2) Uani 1 1 d . . . . .
C6 C 0.8636(2) 0.92050(13) 0.29977(12) 0.0091(3) Uani 1 1 d . . . . .
C7 C 0.7985(2) 0.83709(14) 0.33575(13) 0.0148(3) Uani 1 1 d . . . . .
H4 H 0.720419 0.767978 0.285644 0.018 Uiso 1 1 calc R U . . .
C8 C 0.8483(2) 0.85653(14) 0.44284(13) 0.0147(3) Uani 1 1 d . . . . .
H5 H 0.803046 0.801124 0.467054 0.018 Uiso 1 1 calc R U . . .
C9 C 0.9670(2) 0.95860(13) 0.51819(13) 0.0109(3) Uani 1 1 d . . . . .
C10 C 0.9786(2) 1.01976(13) 0.36996(12) 0.0121(3) Uani 1 1 d . . . . .
H6 H 1.022166 1.074204 0.344193 0.015 Uiso 1 1 calc R U . . .
C11 C 0.2703(2) 0.56442(14) 0.10864(13) 0.0127(3) Uani 1 1 d . . . . .
N1 N 0.2591(2) 0.45897(13) 0.10958(14) 0.0186(3) Uani 1 1 d . . . . .
H7 H 0.365(4) 0.423(2) 0.110(2) 0.028 Uiso 1 1 d . U . . .
H8 H 0.156(4) 0.422(2) 0.097(2) 0.028 Uiso 1 1 d . U . . .
N2 N 0.1144(2) 0.62044(13) 0.11134(13) 0.0158(3) Uani 1 1 d . . . . .
H9 H 0.112(4) 0.679(2) 0.102(2) 0.024 Uiso 1 1 d . U . . .
H10 H 0.013(4) 0.592(2) 0.119(2) 0.024 Uiso 1 1 d . U . . .
N3 N 0.4373(2) 0.61231(13) 0.10642(12) 0.0153(3) Uani 1 1 d . . . . .
H11 H 0.526(4) 0.576(2) 0.113(2) 0.023 Uiso 1 1 d . U . . .
H12 H 0.449(3) 0.678(2) 0.108(2) 0.023 Uiso 1 1 d . U . . .
C12 C 0.2748(2) 0.06229(14) 0.10472(13) 0.0116(3) Uani 1 1 d . . . . .
N4 N 0.2603(2) -0.04558(13) 0.09965(14) 0.0178(3) Uani 1 1 d . . . . .
H13 H 0.157(4) -0.085(2) 0.088(2) 0.027 Uiso 1 1 d . U . . .
H14 H 0.366(4) -0.081(2) 0.101(2) 0.027 Uiso 1 1 d . U . . .
N5 N 0.1198(2) 0.11959(13) 0.10929(12) 0.0144(3) Uani 1 1 d . . . . .
H15 H 0.121(3) 0.181(2) 0.106(2) 0.022 Uiso 1 1 d . U . . .
H16 H 0.017(4) 0.088(2) 0.115(2) 0.022 Uiso 1 1 d . U . . .
N6 N 0.4430(2) 0.11053(13) 0.10469(12) 0.0136(3) Uani 1 1 d . . . . .
H17 H 0.536(4) 0.074(2) 0.1122(19) 0.020 Uiso 1 1 d . U . . .
H18 H 0.459(3) 0.179(2) 0.113(2) 0.020 Uiso 1 1 d . U . . .
O7 O 0.3959(4) 0.3082(2) 0.3292(2) 0.0290(6) Uani 0.5 1 d . . P A -1
H19 H 0.389220 0.380650 0.352692 0.043 Uiso 0.5 1 calc R U P A -1
C13 C 0.4681(6) 0.2801(3) 0.4134(3) 0.0217(5) Uiso 0.5 1 d G . P A -1
C14 C 0.4818(6) 0.1618(3) 0.3866(2) 0.0225(5) Uiso 0.5 1 d G . P A -1
H20 H 0.432946 0.105918 0.314616 0.027 Uiso 0.5 1 calc R U P A -1
C15 C 0.5672(7) 0.1251(2) 0.4651(3) 0.0201(4) Uiso 0.5 1 d G . P A -1
H21 H 0.576572 0.044258 0.446800 0.024 Uiso 0.5 1 calc R U P A -1
C16 C 0.6387(6) 0.2068(3) 0.5704(3) 0.0231(4) Uiso 0.5 1 d G . P A -1
H22 H 0.696998 0.181782 0.624079 0.028 Uiso 0.5 1 calc R U P A -1
C17 C 0.6249(7) 0.3251(3) 0.5972(3) 0.0232(5) Uiso 0.5 1 d G . P A -1
H23 H 0.673799 0.380968 0.669174 0.028 Uiso 0.5 1 calc R U P A -1
C18 C 0.5396(8) 0.3618(2) 0.5187(3) 0.0187(5) Uani 0.5 1 d G . P A -1
C19 C 0.5266(10) 0.4895(6) 0.5437(6) 0.0239(5) Uiso 0.5 1 d . . P A -1
H24 H 0.554183 0.544648 0.617433 0.029 Uiso 0.5 1 calc R U P A -1
N7 N 0.4798(9) 0.5261(5) 0.4690(5) 0.0239(5) Uiso 0.5 1 d . . P A -1
C20 C 0.4878(8) 0.6465(2) 0.4960(4) 0.0187(5) Uani 0.5 1 d G . P A -1
C21 C 0.3937(7) 0.6649(3) 0.4076(3) 0.0232(5) Uiso 0.5 1 d G . P A -1
H25 H 0.353948 0.600665 0.339155 0.028 Uiso 0.5 1 calc R U P A -1
C22 C 0.3578(6) 0.7773(3) 0.4195(3) 0.0231(4) Uiso 0.5 1 d G . P A -1
H26 H 0.293505 0.789883 0.359041 0.028 Uiso 0.5 1 calc R U P A -1
C23 C 0.4160(6) 0.8713(3) 0.5197(3) 0.0201(4) Uiso 0.5 1 d G . P A -1
H27 H 0.391462 0.948109 0.527727 0.024 Uiso 0.5 1 calc R U P A -1
C24 C 0.5101(6) 0.8529(3) 0.6080(2) 0.0225(5) Uiso 0.5 1 d G . P A -1
H28 H 0.549863 0.917119 0.676528 0.027 Uiso 0.5 1 calc R U P A -1
C25 C 0.5460(6) 0.7405(3) 0.5962(3) 0.0217(5) Uiso 0.5 1 d G . P A -1
H29 H 0.610306 0.727902 0.656644 0.026 Uiso 0.5 1 calc R U P A -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
O1 S1 O2 112.59(7) . . ?
O1 S1 O3 112.29(7) . . ?
O2 S1 O3 112.53(7) . . ?
O1 S1 C1 105.86(7) . . ?
O2 S1 C1 106.15(7) . . ?
O3 S1 C1 106.81(7) . . ?
C5 C1 C2 121.49(14) . . ?
C5 C1 S1 120.83(12) . . ?
C2 C1 S1 117.68(12) . . ?
C3 C2 C1 119.27(14) . . ?
C3 C2 H1 120.4 . . ?
C1 C2 H1 120.4 . . ?
C2 C3 C4 121.02(14) . . ?
C2 C3 H2 119.5 . . ?
C4 C3 H2 119.5 . . ?
C4 C4 C3 119.23(18) 2_766 . ?
C4 C4 C5 119.09(18) 2_766 2_766 ?
C3 C4 C5 121.68(13) . 2_766 ?
C1 C5 C4 119.89(14) . 2_766 ?
C1 C5 H3 120.1 . . ?
C4 C5 H3 120.1 2_766 . ?
O5 S2 O4 112.88(7) . . ?
O5 S2 O6 112.24(7) . . ?
O4 S2 O6 112.53(7) . . ?
O5 S2 C6 106.64(7) . . ?
O4 S2 C6 105.45(7) . . ?
O6 S2 C6 106.45(7) . . ?
C10 C6 C7 121.24(14) . . ?
C10 C6 S2 120.34(12) . . ?
C7 C6 S2 118.39(11) . . ?
C8 C7 C6 119.73(14) . . ?
C8 C7 H4 120.1 . . ?
C6 C7 H4 120.1 . . ?
C7 C8 C9 120.69(14) . . ?
C7 C8 H5 119.7 . . ?
C9 C8 H5 119.7 . . ?
C9 C9 C8 119.43(18) 2_776 . ?
C9 C9 C10 119.00(18) 2_776 2_776 ?
C8 C9 C10 121.57(14) . 2_776 ?
C6 C10 C9 119.90(14) . 2_776 ?
C6 C10 H6 120.0 . . ?
C9 C10 H6 120.0 2_776 . ?
N3 C11 N1 119.36(16) . . ?
N3 C11 N2 121.35(15) . . ?
N1 C11 N2 119.28(16) . . ?
C11 N1 H7 119.2(16) . . ?
C11 N1 H8 120.8(18) . . ?
H7 N1 H8 119(2) . . ?
C11 N2 H9 121.9(18) . . ?
C11 N2 H10 119.7(17) . . ?
H9 N2 H10 118(2) . . ?
C11 N3 H11 114.5(18) . . ?
C11 N3 H12 121.2(17) . . ?
H11 N3 H12 124(2) . . ?
N6 C12 N4 119.36(15) . . ?
N6 C12 N5 121.41(15) . . ?
N4 C12 N5 119.22(15) . . ?
C12 N4 H13 123.9(18) . . ?
C12 N4 H14 118.4(16) . . ?
H13 N4 H14 117(2) . . ?
C12 N5 H15 121.5(18) . . ?
C12 N5 H16 118.1(16) . . ?
H15 N5 H16 120(2) . . ?
C12 N6 H17 115.6(16) . . ?
C12 N6 H18 121.6(17) . . ?
H17 N6 H18 121(2) . . ?
C13 O7 H19 109.5 . . ?
O7 C13 C14 115.7(3) . . ?
O7 C13 C18 124.1(3) . . ?
C14 C13 C18 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H20 120.0 . . ?
C15 C14 H20 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H21 120.0 . . ?
C14 C15 H21 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H22 120.0 . . ?
C17 C16 H22 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H23 120.0 . . ?
C16 C17 H23 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 C19 121.6(4) . . ?
C13 C18 C19 118.4(4) . . ?
N7 C19 C18 122.2(4) . . ?
N7 C19 H24 118.9 . . ?
C18 C19 H24 118.9 . . ?
C19 N7 C20 119.8(4) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 N7 109.2(4) . . ?
C25 C20 N7 129.9(4) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H25 120.0 . . ?
C22 C21 H25 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H26 120.0 . . ?
C21 C22 H26 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H27 120.0 . . ?
C22 C23 H27 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H28 120.0 . . ?
C25 C24 H28 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H29 120.0 . . ?
C20 C25 H29 120.0 . . ?
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 O1 1.4595(12) . ?
S1 O2 1.4596(12) . ?
S1 O3 1.4636(11) . ?
S1 C1 1.7695(15) . ?
C1 C5 1.367(2) . ?
C1 C2 1.417(2) . ?
C2 C3 1.368(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.419(2) . ?
C3 H2 0.9500 . ?
C4 C4 1.416(3) 2_766 ?
C4 C5 1.421(2) 2_766 ?
C5 H3 0.9500 . ?
S2 O5 1.4572(12) . ?
S2 O4 1.4583(12) . ?
S2 O6 1.4645(11) . ?
S2 C6 1.7737(15) . ?
C6 C10 1.368(2) . ?
C6 C7 1.418(2) . ?
C7 C8 1.367(2) . ?
C7 H4 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H5 0.9500 . ?
C9 C9 1.417(3) 2_776 ?
C9 C10 1.425(2) 2_776 ?
C10 H6 0.9500 . ?
C11 N3 1.327(2) . ?
C11 N1 1.328(2) . ?
C11 N2 1.329(2) . ?
N1 H7 0.89(3) . ?
N1 H8 0.82(3) . ?
N2 H9 0.79(3) . ?
N2 H10 0.84(3) . ?
N3 H11 0.80(3) . ?
N3 H12 0.82(3) . ?
C12 N6 1.327(2) . ?
C12 N4 1.327(2) . ?
C12 N5 1.331(2) . ?
N4 H13 0.83(3) . ?
N4 H14 0.89(3) . ?
N5 H15 0.79(3) . ?
N5 H16 0.85(3) . ?
N6 H17 0.83(3) . ?
N6 H18 0.82(3) . ?
O7 C13 1.362(4) . ?
O7 H19 0.8400 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H20 0.9500 . ?
C15 C16 1.3900 . ?
C15 H21 0.9500 . ?
C16 C17 1.3900 . ?
C16 H22 0.9500 . ?
C17 C18 1.3900 . ?
C17 H23 0.9500 . ?
C18 C19 1.507(7) . ?
C19 N7 1.280(4) . ?
C19 H24 0.9500 . ?
N7 C20 1.401(6) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H25 0.9500 . ?
C22 C23 1.3900 . ?
C22 H26 0.9500 . ?
C23 C24 1.3900 . ?
C23 H27 0.9500 . ?
C24 C25 1.3900 . ?
C24 H28 0.9500 . ?
C25 H29 0.9500 . ?
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 H7 O1 0.89(3) 1.95(3) 2.840(2) 170(2) . yes
N1 H8 O2 0.82(3) 2.14(3) 2.941(2) 167(2) 1_455 yes
N2 H9 O5 0.79(3) 2.28(3) 2.9423(18) 141(2) 1_455 yes
N2 H10 O3 0.84(3) 2.10(3) 2.9278(19) 170(2) 1_455 yes
N3 H11 O3 0.80(3) 2.17(3) 2.9529(19) 168(2) . yes
N3 H12 O4 0.82(3) 2.13(3) 2.9021(19) 158(2) . yes
N4 H13 O5 0.83(3) 2.14(3) 2.945(2) 165(2) 1_445 yes
N4 H14 O4 0.89(3) 1.98(3) 2.8494(19) 168(2) 1_545 yes
N5 H15 O2 0.79(3) 2.37(3) 3.0200(18) 140(2) 1_455 yes
N5 H16 O6 0.85(3) 2.09(3) 2.9232(19) 168(2) 1_445 yes
N6 H17 O6 0.83(3) 2.16(3) 2.9767(18) 169(2) 1_545 yes
N6 H18 O1 0.82(3) 2.10(3) 2.8959(19) 162(2) . 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
O1 S1 C1 C5 -122.06(14) . . . . ?
O2 S1 C1 C5 118.07(14) . . . . ?
O3 S1 C1 C5 -2.20(15) . . . . ?
O1 S1 C1 C2 57.63(14) . . . . ?
O2 S1 C1 C2 -62.24(14) . . . . ?
O3 S1 C1 C2 177.49(12) . . . . ?
C5 C1 C2 C3 0.2(2) . . . . ?
S1 C1 C2 C3 -179.45(13) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C2 C3 C4 C4 -1.0(3) . . . 2_766 ?
C2 C3 C4 C5 179.93(15) . . . 2_766 ?
C2 C1 C5 C4 -0.3(2) . . . 2_766 ?
S1 C1 C5 C4 179.36(12) . . . 2_766 ?
O5 S2 C6 C10 97.31(14) . . . . ?
O4 S2 C6 C10 -142.45(13) . . . . ?
O6 S2 C6 C10 -22.71(15) . . . . ?
O5 S2 C6 C7 -84.53(14) . . . . ?
O4 S2 C6 C7 35.71(14) . . . . ?
O6 S2 C6 C7 155.45(12) . . . . ?
C10 C6 C7 C8 1.1(2) . . . . ?
S2 C6 C7 C8 -177.08(13) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C7 C8 C9 C9 0.5(3) . . . 2_776 ?
C7 C8 C9 C10 -179.70(15) . . . 2_776 ?
C7 C6 C10 C9 -0.8(2) . . . 2_776 ?
S2 C6 C10 C9 177.34(11) . . . 2_776 ?
O7 C13 C14 C15 175.1(4) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C16 C17 C18 C19 -178.3(6) . . . . ?
O7 C13 C18 C17 -174.6(4) . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
O7 C13 C18 C19 3.7(5) . . . . ?
C14 C13 C18 C19 178.4(5) . . . . ?
C17 C18 C19 N7 167.5(3) . . . . ?
C13 C18 C19 N7 -10.9(6) . . . . ?
C18 C19 N7 C20 -173.9(8) . . . . ?
C19 N7 C20 C21 -167.5(3) . . . . ?
C19 N7 C20 C25 1.8(6) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
N7 C20 C21 C22 170.6(5) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
N7 C20 C25 C24 -168.4(6) . . . . ?
