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#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/88/7218846.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_7218846
loop_
_publ_author_name
'Li, Ya-Nan'
'Huo, Li-Hua'
'Yu, Yi-Zhe'
'Ge, Fa-Yuan'
'Deng, Zhao-Peng'
'Zhu, Zhi-Biao'
'Gao, Shan'
_publ_section_title
;
 Influence of solvents and assembly on the supramolecular patterns and
 luminescent properties of organic salts comprising
 4,4’-dihydroxybiphenyl-3,3’-disulfonate and
 triphenylmethanaminium
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA12338G
_journal_year                    2014
_chemical_formula_moiety         'C12 H8 O8 S2, 2(C19 H18 N), 2(C5 H12 O)'
_chemical_formula_sum            'C60 H68 N2 O10 S2'
_chemical_formula_weight         1041.28
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.790(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.6094(14)
_cell_length_b                   8.1885(3)
_cell_length_c                   15.2041(7)
_cell_measurement_reflns_used    1304
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      3.68
_cell_volume                     2794.2(2)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5178
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0891P)²+1.5638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                3386
_reflns_number_total             4586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra12338g2.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7218846
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35439(4) 0.90552(14) 0.59580(7) 0.0459(3) Uani 1 1 d . . .
O1 O 0.3126(2) 0.8595(9) 0.4883(4) 0.0644(15) Uani 0.533(3) 1 d P A 1
O2 O 0.3446(3) 1.0738(9) 0.6073(6) 0.0764(15) Uani 0.533(3) 1 d P A 1
O3 O 0.3499(3) 0.7953(11) 0.6654(6) 0.0788(18) Uani 0.533(3) 1 d P A 1
O1' O 0.3274(3) 1.0175(11) 0.5200(5) 0.0644(15) Uani 0.467(3) 1 d P A 2
O2' O 0.3621(4) 0.9836(11) 0.6913(7) 0.0764(15) Uani 0.467(3) 1 d P A 2
O3' O 0.3308(4) 0.7481(12) 0.5877(7) 0.0788(18) Uani 0.467(3) 1 d P A 2
O4 O 0.46865(13) 0.8380(6) 0.7954(2) 0.0726(11) Uani 1 1 d D A .
H4O H 0.4316(7) 0.829(9) 0.774(5) 0.109 Uiso 1 1 d D . .
O5 O 0.3559(2) 0.3122(6) 0.7363(4) 0.1012(14) Uani 1 1 d D . .
H5O H 0.343(4) 0.218(5) 0.710(6) 0.152 Uiso 1 1 d D . .
N1 N 0.27134(15) 0.5586(5) 0.6673(3) 0.0492(9) Uani 1 1 d D . .
H1N1 H 0.2866(15) 0.636(4) 0.648(3) 0.074 Uiso 1 1 d D . .
H1N2 H 0.2968(13) 0.480(3) 0.691(3) 0.074 Uiso 1 1 d D . .
H1N3 H 0.2407(11) 0.522(4) 0.6142(19) 0.074 Uiso 1 1 d D . .
C1 C 0.24985(16) 0.6330(5) 0.7369(3) 0.0417(9) Uani 1 1 d . . .
C2 C 0.23275(17) 0.4917(6) 0.7843(3) 0.0440(9) Uani 1 1 d . . .
C3 C 0.21448(19) 0.3410(6) 0.7418(4) 0.0548(11) Uani 1 1 d . . .
H3A H 0.2144 0.3154 0.6822 0.066 Uiso 1 1 calc R . .
C4 C 0.1958(2) 0.2252(7) 0.7887(5) 0.0720(15) Uani 1 1 d . . .
H4A H 0.1832 0.1232 0.7590 0.086 Uiso 1 1 calc R . .
C5 C 0.1956(2) 0.2570(8) 0.8757(5) 0.0767(17) Uani 1 1 d . . .
H5A H 0.1833 0.1781 0.9059 0.092 Uiso 1 1 calc R . .
C6 C 0.2134(2) 0.4053(10) 0.9179(4) 0.0783(15) Uani 1 1 d . . .
H6A H 0.2134 0.4281 0.9777 0.094 Uiso 1 1 calc R . .
C7 C 0.2319(2) 0.5250(7) 0.8742(3) 0.0589(12) Uani 1 1 d . . .
H7A H 0.2437 0.6270 0.9044 0.071 Uiso 1 1 calc R . .
C8 C 0.19601(17) 0.7389(5) 0.6702(3) 0.0432(9) Uani 1 1 d . . .
C9 C 0.1998(2) 0.8592(7) 0.6080(3) 0.0652(14) Uani 1 1 d . . .
H9A H 0.2361 0.8759 0.6092 0.078 Uiso 1 1 calc R . .
C10 C 0.1516(3) 0.9535(7) 0.5453(4) 0.0791(17) Uani 1 1 d . . .
H10A H 0.1553 1.0327 0.5047 0.095 Uiso 1 1 calc R . .
C11 C 0.0969(2) 0.9282(8) 0.5434(4) 0.0786(16) Uani 1 1 d . . .
H11A H 0.0639 0.9910 0.5015 0.094 Uiso 1 1 calc R . .
C12 C 0.0923(2) 0.8130(8) 0.6024(4) 0.0766(16) Uani 1 1 d . . .
H12A H 0.0558 0.7962 0.6004 0.092 Uiso 1 1 calc R . .
C13 C 0.14083(19) 0.7189(6) 0.6660(4) 0.0582(12) Uani 1 1 d . . .
H13A H 0.1365 0.6409 0.7065 0.070 Uiso 1 1 calc R . .
C14 C 0.30312(18) 0.7288(6) 0.8164(3) 0.0443(10) Uani 1 1 d . . .
C15 C 0.3559(2) 0.6454(7) 0.8763(4) 0.0649(13) Uani 1 1 d . . .
H15A H 0.3580 0.5335 0.8682 0.078 Uiso 1 1 calc R . .
C16 C 0.4057(2) 0.7284(9) 0.9484(4) 0.0796(16) Uani 1 1 d . . .
H16A H 0.4406 0.6711 0.9880 0.095 Uiso 1 1 calc R . .
C17 C 0.4037(2) 0.8915(10) 0.9614(4) 0.0802(17) Uani 1 1 d . . .
H17A H 0.4372 0.9469 1.0087 0.096 Uiso 1 1 calc R . .
C18 C 0.3517(3) 0.9728(8) 0.9038(4) 0.0814(17) Uani 1 1 d . . .
H18A H 0.3496 1.0845 0.9130 0.098 Uiso 1 1 calc R . .
C19 C 0.3020(2) 0.8921(7) 0.8320(3) 0.0592(11) Uani 1 1 d . . .
H19A H 0.2671 0.9505 0.7935 0.071 Uiso 1 1 calc R . .
C20 C 0.42806(15) 0.8796(5) 0.6151(3) 0.0403(9) Uani 1 1 d . A .
C21 C 0.47502(18) 0.8500(6) 0.7116(3) 0.0525(11) Uani 1 1 d . . .
C22 C 0.5314(2) 0.8269(8) 0.7222(3) 0.0730(16) Uani 1 1 d . A .
H22A H 0.5634 0.8073 0.7856 0.088 Uiso 1 1 calc R . .
C23 C 0.54095(18) 0.8324(7) 0.6414(3) 0.0623(14) Uani 1 1 d . . .
H23A H 0.5793 0.8154 0.6512 0.075 Uiso 1 1 calc R A .
C24 C 0.49479(15) 0.8629(5) 0.5440(3) 0.0415(9) Uani 1 1 d . . .
C25 C 0.43823(15) 0.8875(6) 0.5342(3) 0.0425(9) Uani 1 1 d . . .
H25A H 0.4065 0.9099 0.4710 0.051 Uiso 1 1 calc R A .
C26 C 0.4048(6) 0.369(2) 0.7279(12) 0.115(4) Uani 0.50 1 d PD B 3
H26A H 0.4056 0.4871 0.7268 0.139 Uiso 0.50 1 calc PR B 3
H26B H 0.4042 0.3267 0.6678 0.139 Uiso 0.50 1 calc PR B 3
C27 C 0.4565(7) 0.302(3) 0.8204(17) 0.168(8) Uani 0.50 1 d PD B 3
H27A H 0.4524 0.1856 0.8255 0.201 Uiso 0.50 1 calc PR B 3
H27B H 0.4594 0.3546 0.8799 0.201 Uiso 0.50 1 calc PR B 3
C28 C 0.5109(10) 0.340(3) 0.809(3) 0.268(12) Uani 0.50 1 d PD B 3
H28A H 0.5072 0.2836 0.7506 0.322 Uiso 0.50 1 calc PR B 3
H28D H 0.5113 0.4565 0.7972 0.322 Uiso 0.50 1 calc PR B 3
C29 C 0.5686(14) 0.295(5) 0.896(2) 0.203(11) Uani 0.50 1 d PD B 3
H29A H 0.5722 0.1775 0.9013 0.244 Uiso 0.50 1 calc PR B 3
H29D H 0.5702 0.3364 0.9575 0.244 Uiso 0.50 1 calc PR B 3
C30 C 0.6191(16) 0.365(6) 0.885(3) 0.135(9) Uani 0.50 1 d PD B 3
H30A H 0.6561 0.3234 0.9379 0.202 Uiso 0.50 1 calc PR B 3
H30B H 0.6188 0.4819 0.8901 0.202 Uiso 0.50 1 calc PR B 3
H30C H 0.6149 0.3345 0.8214 0.202 Uiso 0.50 1 calc PR B 3
C26' C 0.4158(4) 0.298(2) 0.8053(10) 0.115(4) Uani 0.50 1 d PD B 4
H26C H 0.4236 0.1857 0.8277 0.139 Uiso 0.50 1 calc PR B 4
H26D H 0.4235 0.3648 0.8632 0.139 Uiso 0.50 1 calc PR B 4
C27' C 0.4586(9) 0.345(3) 0.771(2) 0.168(8) Uani 0.50 1 d PD B 4
H27C H 0.4355 0.4199 0.7167 0.201 Uiso 0.50 1 calc PR B 4
H27D H 0.4616 0.2463 0.7390 0.201 Uiso 0.50 1 calc PR B 4
C28' C 0.5203(10) 0.415(4) 0.814(4) 0.268(12) Uani 0.50 1 d PD B 4
H28B H 0.5222 0.4922 0.7676 0.322 Uiso 0.50 1 calc PR B 4
H28C H 0.5308 0.4714 0.8766 0.322 Uiso 0.50 1 calc PR B 4
C29' C 0.5620(14) 0.279(4) 0.832(2) 0.203(11) Uani 0.50 1 d PD B 4
H29B H 0.5596 0.2487 0.7688 0.244 Uiso 0.50 1 calc PR B 4
H29C H 0.5485 0.1853 0.8554 0.244 Uiso 0.50 1 calc PR B 4
C30' C 0.6258(16) 0.309(6) 0.906(3) 0.135(9) Uani 0.50 1 d PD B 4
H30D H 0.6476 0.2086 0.9212 0.202 Uiso 0.50 1 calc PR B 4
H30E H 0.6286 0.3539 0.9668 0.202 Uiso 0.50 1 calc PR B 4
H30F H 0.6424 0.3855 0.8784 0.202 Uiso 0.50 1 calc PR B 4
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_3
O1' S1 O3' 121.3(5) .
O1' S1 O2 53.8(4) .
O3' S1 O2 143.6(4) .
O1' S1 O3 148.5(4) .
O3' S1 O3 45.9(4) .
O2 S1 O3 115.8(5) .
O1' S1 O1 56.5(5) .
O3' S1 O1 67.9(5) .
O2 S1 O1 107.4(4) .
O3 S1 O1 112.0(4) .
O1' S1 O2' 107.7(5) .
O3' S1 O2' 109.0(5) .
O2 S1 O2' 54.7(5) .
O3 S1 O2' 65.0(5) .
O1 S1 O2' 147.6(4) .
O1' S1 C20 106.5(3) .
O3' S1 C20 106.4(4) .
O2 S1 C20 109.3(3) .
O3 S1 C20 105.0(3) .
O1 S1 C20 107.0(2) .
O2' S1 C20 104.7(3) .
C21 O4 H4O 106(4) .
C26' O5 C26 51.8(9) .
C26' O5 H5O 108(7) .
C26 O5 H5O 114(6) .
C1 N1 H1N1 108(3) .
C1 N1 H1N2 117(3) .
H1N1 N1 H1N2 108.4(16) .
C1 N1 H1N3 108(3) .
H1N1 N1 H1N3 107.1(16) .
H1N2 N1 H1N3 107.4(16) .
C8 C1 C14 114.1(3) .
C8 C1 C2 111.7(3) .
C14 C1 C2 111.3(3) .
C8 C1 N1 106.0(3) .
C14 C1 N1 105.6(3) .
C2 C1 N1 107.6(3) .
C3 C2 C7 118.2(4) .
C3 C2 C1 124.7(4) .
C7 C2 C1 116.9(4) .
C2 C3 C4 119.6(5) .
C2 C3 H3A 120.2 .
C4 C3 H3A 120.2 .
C5 C4 C3 122.1(6) .
C5 C4 H4A 119.0 .
C3 C4 H4A 119.0 .
C6 C5 C4 118.6(5) .
C6 C5 H5A 120.7 .
C4 C5 H5A 120.7 .
C5 C6 C7 121.7(5) .
C5 C6 H6A 119.1 .
C7 C6 H6A 119.1 .
C6 C7 C2 119.7(5) .
C6 C7 H7A 120.1 .
C2 C7 H7A 120.1 .
C13 C8 C9 116.8(4) .
C13 C8 C1 122.3(4) .
C9 C8 C1 120.9(4) .
C10 C9 C8 122.1(4) .
C10 C9 H9A 118.9 .
C8 C9 H9A 118.9 .
C9 C10 C11 119.0(5) .
C9 C10 H10A 120.5 .
C11 C10 H10A 120.5 .
C12 C11 C10 119.9(5) .
C12 C11 H11A 120.1 .
C10 C11 H11A 120.1 .
C11 C12 C13 121.1(5) .
C11 C12 H12A 119.4 .
C13 C12 H12A 119.4 .
C12 C13 C8 121.1(5) .
C12 C13 H13A 119.4 .
C8 C13 H13A 119.4 .
C19 C14 C15 117.6(4) .
C19 C14 C1 123.7(4) .
C15 C14 C1 118.7(4) .
C14 C15 C16 120.5(5) .
C14 C15 H15A 119.7 .
C16 C15 H15A 119.7 .
C17 C16 C15 120.8(6) .
C17 C16 H16A 119.6 .
C15 C16 H16A 119.6 .
C16 C17 C18 118.7(5) .
C16 C17 H17A 120.6 .
C18 C17 H17A 120.6 .
C17 C18 C19 121.1(6) .
C17 C18 H18A 119.5 .
C19 C18 H18A 119.5 .
C14 C19 C18 121.3(5) .
C14 C19 H19A 119.4 .
C18 C19 H19A 119.4 .
C25 C20 C21 120.5(3) .
C25 C20 S1 119.3(3) .
C21 C20 S1 120.2(3) .
O4 C21 C22 117.9(4) .
O4 C21 C20 124.2(3) .
C22 C21 C20 117.8(3) .
C23 C22 C21 121.3(4) .
C23 C22 H22A 119.4 .
C21 C22 H22A 119.4 .
C22 C23 C24 122.1(4) .
C22 C23 H23A 118.9 .
C24 C23 H23A 118.9 .
C25 C24 C23 116.2(3) .
C25 C24 C24 122.0(4) 2_656
C23 C24 C24 121.7(4) 2_656
C20 C25 C24 122.0(3) .
C20 C25 H25A 119.0 .
C24 C25 H25A 119.0 .
O5 C26 C27 102.8(11) .
O5 C26 H26A 111.2 .
C27 C26 H26A 111.2 .
O5 C26 H26B 111.2 .
C27 C26 H26B 111.2 .
H26A C26 H26B 109.1 .
C26 C27 C28 105.5(16) .
C26 C27 H27A 110.6 .
C28 C27 H27A 110.6 .
C26 C27 H27B 110.6 .
C28 C27 H27B 110.6 .
H27A C27 H27B 108.8 .
C29 C28 C27 115(3) .
C29 C28 H28A 108.4 .
C27 C28 H28A 108.4 .
C29 C28 H28D 108.4 .
C27 C28 H28D 108.4 .
H28A C28 H28D 107.5 .
C28 C29 C30 111(3) .
C28 C29 H29A 109.5 .
C30 C29 H29A 109.5 .
C28 C29 H29D 109.5 .
C30 C29 H29D 109.5 .
H29A C29 H29D 108.1 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
O5 C26' C27' 117.1(14) .
O5 C26' H26C 108.0 .
C27' C26' H26C 108.0 .
O5 C26' H26D 108.0 .
C27' C26' H26D 108.0 .
H26C C26' H26D 107.3 .
C26' C27' C28' 139(3) .
C26' C27' H27C 102.3 .
C28' C27' H27C 102.3 .
C26' C27' H27D 102.3 .
C28' C27' H27D 102.3 .
H27C C27' H27D 104.9 .
C29' C28' C27' 108(2) .
C29' C28' H28B 110.1 .
C27' C28' H28B 110.1 .
C29' C28' H28C 110.1 .
C27' C28' H28C 110.1 .
H28B C28' H28C 108.4 .
C28' C29' C30' 116(3) .
C28' C29' H29B 108.2 .
C30' C29' H29B 108.2 .
C28' C29' H29C 108.2 .
C30' C29' H29C 108.2 .
H29B C29' H29C 107.3 .
C29' C30' H30D 109.5 .
C29' C30' H30E 109.5 .
H30D C30' H30E 109.5 .
C29' C30' H30F 109.5 .
H30D C30' H30F 109.5 .
H30E C30' H30F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1' 1.371(7) .
S1 O3' 1.403(9) .
S1 O2 1.426(7) .
S1 O3 1.437(7) .
S1 O1 1.508(6) .
S1 O2' 1.510(9) .
S1 C20 1.777(3) .
O4 C21 1.363(5) .
O4 H4O 0.85(3) .
O5 C26' 1.384(9) .
O5 C26 1.397(9) .
O5 H5O 0.85(3) .
N1 C1 1.535(5) .
N1 H1N1 0.86(3) .
N1 H1N2 0.86(3) .
N1 H1N3 0.86(3) .
C1 C8 1.528(6) .
C1 C14 1.532(6) .
C1 C2 1.534(6) .
C2 C3 1.366(6) .
C2 C7 1.405(6) .
C3 C4 1.401(7) .
C3 H3A 0.9300 .
C4 C5 1.352(8) .
C4 H4A 0.9300 .
C5 C6 1.346(10) .
C5 H5A 0.9300 .
C6 C7 1.388(7) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.393(6) .
C8 C9 1.401(6) .
C9 C10 1.376(7) .
C9 H9A 0.9300 .
C10 C11 1.403(8) .
C10 H10A 0.9300 .
C11 C12 1.346(8) .
C11 H11A 0.9300 .
C12 C13 1.384(7) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C19 1.361(7) .
C14 C15 1.392(6) .
C15 C16 1.393(7) .
C15 H15A 0.9300 .
C16 C17 1.354(10) .
C16 H16A 0.9300 .
C17 C18 1.365(9) .
C17 H17A 0.9300 .
C18 C19 1.382(7) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C25 1.377(5) .
C20 C21 1.399(5) .
C21 C22 1.387(6) .
C22 C23 1.363(6) .
C22 H22A 0.9300 .
C23 C24 1.402(5) .
C23 H23A 0.9300 .
C24 C25 1.397(5) .
C24 C24 1.486(7) 2_656
C25 H25A 0.9300 .
C26 C27 1.494(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.513(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.478(10) .
C28 H28A 0.9700 .
C28 H28D 0.9700 .
C29 C30 1.493(10) .
C29 H29A 0.9700 .
C29 H29D 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C26' C27' 1.471(9) .
C26' H26C 0.9700 .
C26' H26D 0.9700 .
C27' C28' 1.500(10) .
C27' H27C 0.9700 .
C27' H27D 0.9700 .
C28' C29' 1.475(10) .
C28' H28B 0.9700 .
C28' H28C 0.9700 .
C29' C30' 1.494(10) .
C29' H29B 0.9700 .
C29' H29C 0.9700 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
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
O4 H4O O3 0.85(3) 1.96(3) 2.736(8) 151(6) .
O5 H5O O2 0.85(3) 1.98(6) 2.683(9) 139(8) 1_545
N1 H1N1 O3 0.86(3) 1.999(19) 2.804(8) 155(3) .
N1 H1N2 O5 0.86(3) 1.912(13) 2.769(6) 175(4) .
N1 H1N3 O1 0.86(3) 2.004(19) 2.824(7) 158(4) 4_546
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_4
C8 C1 C2 C3 89.6(5) . .
C14 C1 C2 C3 -141.6(4) . .
N1 C1 C2 C3 -26.4(5) . .
C8 C1 C2 C7 -85.6(4) . .
C14 C1 C2 C7 43.2(5) . .
N1 C1 C2 C7 158.4(4) . .
C7 C2 C3 C4 -0.2(6) . .
C1 C2 C3 C4 -175.3(4) . .
C2 C3 C4 C5 -0.4(7) . .
C3 C4 C5 C6 0.5(8) . .
C4 C5 C6 C7 0.0(9) . .
C5 C6 C7 C2 -0.6(8) . .
C3 C2 C7 C6 0.7(7) . .
C1 C2 C7 C6 176.2(4) . .
C14 C1 C8 C13 -119.2(4) . .
C2 C1 C8 C13 8.1(5) . .
N1 C1 C8 C13 125.0(4) . .
C14 C1 C8 C9 62.4(5) . .
C2 C1 C8 C9 -170.2(4) . .
N1 C1 C8 C9 -53.3(5) . .
C13 C8 C9 C10 -0.2(7) . .
C1 C8 C9 C10 178.3(5) . .
C8 C9 C10 C11 -0.1(9) . .
C9 C10 C11 C12 -0.1(9) . .
C10 C11 C12 C13 0.5(9) . .
C11 C12 C13 C8 -0.8(8) . .
C9 C8 C13 C12 0.6(7) . .
C1 C8 C13 C12 -177.9(4) . .
C8 C1 C14 C19 4.4(5) . .
C2 C1 C14 C19 -123.1(4) . .
N1 C1 C14 C19 120.4(4) . .
C8 C1 C14 C15 -175.4(4) . .
C2 C1 C14 C15 57.0(5) . .
N1 C1 C14 C15 -59.4(5) . .
C19 C14 C15 C16 -0.9(7) . .
C1 C14 C15 C16 179.0(5) . .
C14 C15 C16 C17 -0.1(9) . .
C15 C16 C17 C18 1.2(9) . .
C16 C17 C18 C19 -1.2(8) . .
C15 C14 C19 C18 0.8(7) . .
C1 C14 C19 C18 -179.0(4) . .
C17 C18 C19 C14 0.2(8) . .
O1' S1 C20 C25 -34.9(5) . .
O3' S1 C20 C25 95.8(5) . .
O2 S1 C20 C25 -91.6(5) . .
O3 S1 C20 C25 143.6(5) . .
O1 S1 C20 C25 24.4(5) . .
O2' S1 C20 C25 -148.8(5) . .
O1' S1 C20 C21 145.8(5) . .
O3' S1 C20 C21 -83.6(5) . .
O2 S1 C20 C21 89.1(5) . .
O3 S1 C20 C21 -35.8(5) . .
O1 S1 C20 C21 -155.0(4) . .
O2' S1 C20 C21 31.8(5) . .
C25 C20 C21 O4 -179.0(5) . .
S1 C20 C21 O4 0.4(6) . .
C25 C20 C21 C22 -0.9(7) . .
S1 C20 C21 C22 178.5(4) . .
O4 C21 C22 C23 178.1(5) . .
C20 C21 C22 C23 -0.2(9) . .
C21 C22 C23 C24 0.6(10) . .
C22 C23 C24 C25 0.0(8) . .
C22 C23 C24 C24 -177.8(4) . 2_656
C21 C20 C25 C24 1.5(7) . .
S1 C20 C25 C24 -177.9(3) . .
C23 C24 C25 C20 -1.0(7) . .
C24 C24 C25 C20 176.8(3) 2_656 .
C26' O5 C26 C27 5.5(16) . .
O5 C26 C27 C28 172.7(18) . .
C26 C27 C28 C29 176(2) . .
C27 C28 C29 C30 -170(3) . .
C26 O5 C26' C27' -9.5(17) . .
O5 C26' C27' C28' 150(3) . .
C26' C27' C28' C29' 99(4) . .
C27' C28' C29' C30' -159(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139199523
