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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/61/7226166.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_7226166
loop_
_publ_author_name
'Saïd, Salem'
'Naïli, Houcine'
'Bataille, Thierry'
'Herrera, Raquel P.'
_publ_section_title
;
 Crystallisation, thermal analysis and acetal protection activity of new
 layered Zn(ii) hybrid polymorphs
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5365
_journal_paper_doi               10.1039/C6CE00486E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C6 H9 N2), H12 O6 Zn, 2(O4 S), 2(H2 O)'
_chemical_formula_sum            'C12 H34 N4 O16 S2 Zn'
_chemical_formula_weight         619.94
_chemical_name_systematic
;
 bis(2-amino-6-methylpyridinium) hexaaquazinc(II) disulfate dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13wg0g
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-27 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                106.77(4)
_cell_angle_beta                 104.90(4)
_cell_angle_gamma                98.84(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3614(18)
_cell_length_b                   13.234(4)
_cell_length_c                   13.939(4)
_cell_measurement_reflns_used    5827
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1217.8(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type
;
'Xcalibur, Ruby' 
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9665
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0299
_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)+(0.0290P)²+0.6760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                5599
_reflns_number_total             7447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00486e3.cif
_cod_data_source_block           saleznba
_cod_original_cell_volume        1217.8(6)
_cod_original_formula_sum        'C12 H34 N4 O16 S2 Zn1'
_cod_database_code               7226166
_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.
;
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 0.5000 0.5000 0.00853(7) Uani 1 2 d S
OW1 O 0.40829(17) 0.47878(10) 0.33961(9) 0.0118(2) Uani 1 1 d .
H1W1 H 0.4184 0.5364 0.3226 0.018 Uiso 1 1 d R
H2W1 H 0.2937 0.4380 0.3039 0.018 Uiso 1 1 d R
OW2 O 0.26805(17) 0.37178(10) 0.47367(10) 0.0125(2) Uani 1 1 d .
H1W2 H 0.1550 0.3609 0.4296 0.019 Uiso 1 1 d R
H2W2 H 0.2552 0.3520 0.5257 0.019 Uiso 1 1 d R
OW3 O 0.66854(17) 0.38564(10) 0.47297(10) 0.0117(2) Uani 1 1 d .
H1W3 H 0.7662 0.3988 0.5282 0.018 Uiso 1 1 d R
H2W3 H 0.7116 0.3722 0.4200 0.018 Uiso 1 1 d R
Zn2 Zn 0.0000 0.5000 0.0000 0.00853(7) Uani 1 2 d S
OW4 O 0.13832(17) 0.38850(10) 0.04622(10) 0.0120(2) Uani 1 1 d .
H1W4 H 0.0984 0.3641 0.0900 0.018 Uiso 1 1 d R
H2W4 H 0.2627 0.4017 0.0644 0.018 Uiso 1 1 d R
OW5 O -0.01981(18) 0.57002(10) 0.14961(9) 0.0138(3) Uani 1 1 d .
H1W5 H -0.1070 0.6061 0.1530 0.021 Uiso 1 1 d R
H2W5 H 0.0051 0.5515 0.2050 0.021 Uiso 1 1 d R
OW6 O 0.26432(17) 0.61484(10) 0.05258(10) 0.0131(2) Uani 1 1 d .
H1W6 H 0.3217 0.6290 0.1187 0.020 Uiso 1 1 d R
H2W6 H 0.3412 0.6033 0.0157 0.020 Uiso 1 1 d R
S1 S -0.11185(6) 0.28072(3) 0.22873(3) 0.00835(8) Uani 1 1 d .
O1 O -0.09492(17) 0.34460(10) 0.33971(9) 0.0121(2) Uani 1 1 d .
O2 O 0.06199(17) 0.33032(10) 0.20645(10) 0.0116(2) Uani 1 1 d .
O3 O -0.11420(18) 0.16715(10) 0.21865(10) 0.0141(3) Uani 1 1 d .
O4 O -0.29032(17) 0.28725(10) 0.15656(10) 0.0137(3) Uani 1 1 d .
S2 S 0.65386(6) 0.71531(3) 0.28637(3) 0.00874(9) Uani 1 1 d .
O5 O 0.68469(18) 0.65863(10) 0.18599(10) 0.0147(3) Uani 1 1 d .
O6 O 0.45897(17) 0.66225(10) 0.28378(11) 0.0153(3) Uani 1 1 d .
O7 O 0.80564(17) 0.70617(10) 0.37521(10) 0.0126(2) Uani 1 1 d .
O8 O 0.66659(17) 0.83062(10) 0.30044(10) 0.0122(2) Uani 1 1 d .
N1A N 0.4246(2) 0.95142(11) 0.36195(11) 0.0093(3) Uani 1 1 d .
H1A H 0.4986 0.9080 0.3437 0.011 Uiso 1 1 calc R
N2A N 0.1959(2) 0.79883(12) 0.34067(13) 0.0145(3) Uani 1 1 d .
H2A H 0.2719 0.7559 0.3248 0.017 Uiso 1 1 d R
H2B H 0.0819 0.7731 0.3450 0.017 Uiso 1 1 d R
C2A C 0.2486(2) 0.90649(14) 0.36421(13) 0.0100(3) Uani 1 1 d .
C3A C 0.1292(2) 0.97609(14) 0.39186(14) 0.0118(3) Uani 1 1 d .
H3A H 0.0037 0.9472 0.3930 0.014 Uiso 1 1 calc R
C4A C 0.1963(2) 1.08592(14) 0.41707(14) 0.0133(3) Uani 1 1 d .
H4A H 0.1168 1.1332 0.4363 0.016 Uiso 1 1 calc R
C5A C 0.3813(2) 1.12985(14) 0.41488(14) 0.0121(3) Uani 1 1 d .
H5A H 0.4271 1.2062 0.4328 0.015 Uiso 1 1 d R
C6A C 0.4937(2) 1.06106(14) 0.38661(13) 0.0101(3) Uani 1 1 d .
C7A C 0.6910(2) 1.09644(14) 0.37992(14) 0.0127(3) Uani 1 1 d .
H7A H 0.7848 1.0730 0.4274 0.019 Uiso 1 1 calc R
H7B H 0.7273 1.1760 0.4008 0.019 Uiso 1 1 calc R
H7C H 0.6905 1.0636 0.3072 0.019 Uiso 1 1 calc R
N1B N 0.1086(2) 0.03880(12) 0.14222(11) 0.0110(3) Uani 1 1 d .
H1B H 0.0335 0.0812 0.1611 0.013 Uiso 1 1 calc R
N2B N 0.3409(2) 0.19462(12) 0.17489(13) 0.0153(3) Uani 1 1 d .
H2C H 0.2613 0.2352 0.1906 0.018 Uiso 1 1 d R
H2D H 0.4558 0.2226 0.1729 0.018 Uiso 1 1 d R
C2B C 0.2862(2) 0.08602(14) 0.14361(13) 0.0108(3) Uani 1 1 d .
C3B C 0.4056(2) 0.01801(15) 0.11202(14) 0.0133(3) Uani 1 1 d .
H3B H 0.5309 0.0484 0.1116 0.016 Uiso 1 1 calc R
C4B C 0.3382(3) -0.09239(15) 0.08199(14) 0.0154(4) Uani 1 1 d .
H4B H 0.4174 -0.1387 0.0601 0.018 Uiso 1 1 calc R
C5B C 0.1530(3) -0.13858(15) 0.08295(14) 0.0147(3) Uani 1 1 d .
H5B H 0.1082 -0.2152 0.0630 0.018 Uiso 1 1 calc R
C6B C 0.0393(2) -0.07120(14) 0.11301(13) 0.0117(3) Uani 1 1 d .
C7B C -0.1604(2) -0.10917(15) 0.11642(15) 0.0156(4) Uani 1 1 d .
H7D H -0.2530 -0.0848 0.0693 0.023 Uiso 1 1 calc R
H7E H -0.1633 -0.0787 0.1888 0.023 Uiso 1 1 calc R
H7F H -0.1957 -0.1889 0.0934 0.023 Uiso 1 1 calc R
OW7 O 0.98207(18) 0.44329(10) 0.64976(10) 0.0136(3) Uani 1 1 d .
H1W7 H 1.0610 0.4020 0.6439 0.020 Uiso 1 1 d R
H2W7 H 1.0344 0.5078 0.6539 0.020 Uiso 1 1 d R
OW8 O 0.52918(17) 0.43153(10) 0.09046(10) 0.0148(3) Uani 1 1 d .
H1W8 H 0.5948 0.3962 0.1232 0.022 Uiso 1 1 d R
H2W8 H 0.5785 0.5000 0.1243 0.022 Uiso 1 1 d R
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'
Zn Zn 0.2839 1.4301 '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
OW1 Zn1 OW1 180.000(1) 2_666 .
OW1 Zn1 OW2 90.40(7) 2_666 .
OW1 Zn1 OW2 89.60(7) . .
OW1 Zn1 OW2 89.60(7) 2_666 2_666
OW1 Zn1 OW2 90.40(7) . 2_666
OW2 Zn1 OW2 180.00(6) . 2_666
OW1 Zn1 OW3 89.57(6) 2_666 .
OW1 Zn1 OW3 90.43(6) . .
OW2 Zn1 OW3 88.42(5) . .
OW2 Zn1 OW3 91.58(5) 2_666 .
OW1 Zn1 OW3 90.43(6) 2_666 2_666
OW1 Zn1 OW3 89.57(6) . 2_666
OW2 Zn1 OW3 91.58(5) . 2_666
OW2 Zn1 OW3 88.42(5) 2_666 2_666
OW3 Zn1 OW3 180.00(7) . 2_666
Zn1 OW1 H1W1 117.3 . .
Zn1 OW1 H2W1 115.9 . .
H1W1 OW1 H2W1 107.3 . .
Zn1 OW2 H1W2 122.8 . .
Zn1 OW2 H2W2 119.4 . .
H1W2 OW2 H2W2 109.0 . .
Zn1 OW3 H1W3 111.0 . .
Zn1 OW3 H2W3 122.4 . .
H1W3 OW3 H2W3 106.5 . .
OW4 Zn2 OW4 180.0 . 2_565
OW4 Zn2 OW5 92.09(6) . .
OW4 Zn2 OW5 87.91(6) 2_565 .
OW4 Zn2 OW5 87.91(6) . 2_565
OW4 Zn2 OW5 92.09(6) 2_565 2_565
OW5 Zn2 OW5 180.00(3) . 2_565
OW4 Zn2 OW6 90.93(6) . .
OW4 Zn2 OW6 89.07(6) 2_565 .
OW5 Zn2 OW6 86.24(7) . .
OW5 Zn2 OW6 93.76(7) 2_565 .
OW4 Zn2 OW6 89.07(6) . 2_565
OW4 Zn2 OW6 90.93(6) 2_565 2_565
OW5 Zn2 OW6 93.76(7) . 2_565
OW5 Zn2 OW6 86.24(7) 2_565 2_565
OW6 Zn2 OW6 180.0 . 2_565
Zn2 OW4 H1W4 115.3 . .
Zn2 OW4 H2W4 119.4 . .
H1W4 OW4 H2W4 109.7 . .
Zn2 OW5 H1W5 116.0 . .
Zn2 OW5 H2W5 132.1 . .
H1W5 OW5 H2W5 106.8 . .
Zn2 OW6 H1W6 111.0 . .
Zn2 OW6 H2W6 117.0 . .
H1W6 OW6 H2W6 112.2 . .
O3 S1 O4 110.53(9) . .
O3 S1 O2 109.52(8) . .
O4 S1 O2 110.66(8) . .
O3 S1 O1 109.79(8) . .
O4 S1 O1 109.06(8) . .
O2 S1 O1 107.22(9) . .
O8 S2 O5 110.53(8) . .
O8 S2 O6 109.82(8) . .
O5 S2 O6 108.48(9) . .
O8 S2 O7 109.32(9) . .
O5 S2 O7 108.76(8) . .
O6 S2 O7 109.92(8) . .
C2A N1A C6A 123.36(15) . .
C2A N1A H1A 118.3 . .
C6A N1A H1A 118.3 . .
C2A N2A H2A 122.7 . .
C2A N2A H2B 116.0 . .
H2A N2A H2B 121.2 . .
N2A C2A N1A 118.84(15) . .
N2A C2A C3A 122.99(16) . .
N1A C2A C3A 118.17(15) . .
C4A C3A C2A 119.17(16) . .
C4A C3A H3A 120.4 . .
C2A C3A H3A 120.4 . .
C3A C4A C5A 121.05(16) . .
C3A C4A H4A 119.5 . .
C5A C4A H4A 119.5 . .
C6A C5A C4A 118.91(16) . .
C6A C5A H5A 120.5 . .
C4A C5A H5A 120.5 . .
C5A C6A N1A 119.33(16) . .
C5A C6A C7A 124.49(16) . .
N1A C6A C7A 116.18(15) . .
C6A C7A H7A 109.5 . .
C6A C7A H7B 109.5 . .
H7A C7A H7B 109.5 . .
C6A C7A H7C 109.5 . .
H7A C7A H7C 109.5 . .
H7B C7A H7C 109.5 . .
C2B N1B C6B 123.54(16) . .
C2B N1B H1B 118.2 . .
C6B N1B H1B 118.2 . .
C2B N2B H2C 121.4 . .
C2B N2B H2D 116.4 . .
H2C N2B H2D 121.9 . .
N2B C2B N1B 118.75(16) . .
N2B C2B C3B 123.01(16) . .
N1B C2B C3B 118.24(16) . .
C4B C3B C2B 118.99(16) . .
C4B C3B H3B 120.5 . .
C2B C3B H3B 120.5 . .
C3B C4B C5B 121.14(17) . .
C3B C4B H4B 119.4 . .
C5B C4B H4B 119.4 . .
C6B C5B C4B 118.84(17) . .
C6B C5B H5B 120.6 . .
C4B C5B H5B 120.6 . .
C5B C6B N1B 119.24(16) . .
C5B C6B C7B 124.45(17) . .
N1B C6B C7B 116.31(16) . .
C6B C7B H7D 109.5 . .
C6B C7B H7E 109.5 . .
H7D C7B H7E 109.5 . .
C6B C7B H7F 109.5 . .
H7D C7B H7F 109.5 . .
H7E C7B H7F 109.5 . .
H1W7 OW7 H2W7 110.8 . .
H1W8 OW8 H2W8 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 OW1 2.0823(14) 2_666
Zn1 OW1 2.0823(14) .
Zn1 OW2 2.0874(16) .
Zn1 OW2 2.0874(16) 2_666
Zn1 OW3 2.1119(14) .
Zn1 OW3 2.1119(14) 2_666
OW1 H1W1 0.8601 .
OW1 H2W1 0.8600 .
OW2 H1W2 0.8599 .
OW2 H2W2 0.8599 .
OW3 H1W3 0.8599 .
OW3 H2W3 0.8595 .
Zn2 OW4 2.0742(14) .
Zn2 OW4 2.0742(14) 2_565
Zn2 OW5 2.0765(15) .
Zn2 OW5 2.0765(15) 2_565
Zn2 OW6 2.0851(17) .
Zn2 OW6 2.0851(17) 2_565
OW4 H1W4 0.8600 .
OW4 H2W4 0.8599 .
OW5 H1W5 0.8599 .
OW5 H2W5 0.8601 .
OW6 H1W6 0.8596 .
OW6 H2W6 0.8595 .
S1 O3 1.4657(13) .
S1 O4 1.4665(14) .
S1 O2 1.4929(13) .
S1 O1 1.4957(14) .
S2 O8 1.4662(13) .
S2 O5 1.4770(15) .
S2 O6 1.4838(14) .
S2 O7 1.4876(14) .
N1A C2A 1.352(2) .
N1A C6A 1.370(2) .
N1A H1A 0.8800 .
N2A C2A 1.335(2) .
N2A H2A 0.8794 .
N2A H2B 0.8797 .
C2A C3A 1.410(2) .
C3A C4A 1.369(2) .
C3A H3A 0.9500 .
C4A C5A 1.407(2) .
C4A H4A 0.9500 .
C5A C6A 1.364(2) .
C5A H5A 0.9500 .
C6A C7A 1.491(2) .
C7A H7A 0.9800 .
C7A H7B 0.9800 .
C7A H7C 0.9800 .
N1B C2B 1.353(2) .
N1B C6B 1.367(2) .
N1B H1B 0.8800 .
N2B C2B 1.337(2) .
N2B H2C 0.8801 .
N2B H2D 0.8800 .
C2B C3B 1.411(2) .
C3B C4B 1.369(3) .
C3B H3B 0.9500 .
C4B C5B 1.410(3) .
C4B H4B 0.9500 .
C5B C6B 1.366(2) .
C5B H5B 0.9500 .
C6B C7B 1.496(2) .
C7B H7D 0.9800 .
C7B H7E 0.9800 .
C7B H7F 0.9800 .
OW7 H1W7 0.8598 .
OW7 H2W7 0.8597 .
OW8 H1W8 0.8599 .
OW8 H2W8 0.8597 .
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
OW1 H1W1 O6 0.86 1.90 2.7570(19) 175.6 .
OW1 H2W1 O2 0.86 1.93 2.780(3) 168.7 .
OW2 H1W2 O1 0.86 1.88 2.740(2) 176.3 .
OW2 H2W2 O7 0.86 1.88 2.732(2) 171.6 2_666
OW3 H1W3 OW7 0.86 1.87 2.726(2) 173.9 .
OW3 H2W3 O1 0.86 2.04 2.855(2) 158.1 1_655
OW4 H1W4 O2 0.86 1.87 2.7207(19) 167.7 .
OW4 H2W4 OW8 0.86 1.86 2.7138(19) 174.2 .
OW5 H1W5 O5 0.86 1.88 2.7152(19) 162.0 1_455
OW5 H2W5 OW7 0.86 1.98 2.7979(19) 157.8 2_666
OW6 H1W6 O5 0.86 2.52 3.039(2) 119.7 .
OW6 H1W6 O6 0.86 2.14 3.002(2) 178.7 .
OW6 H2W6 OW8 0.86 1.94 2.793(2) 169.2 2_665
N1A H1A O8 0.88 1.83 2.708(2) 172.9 .
N2A H2A O6 0.88 2.07 2.947(2) 176.2 .
N2A H2B O7 0.88 2.28 3.156(2) 173.3 1_455
C3A H3A O8 0.95 2.50 3.356(3) 150.6 1_455
C5A H5A OW3 0.95 2.56 3.453(3) 157.4 1_565
C7A H7C O3 0.98 2.60 3.232(2) 122.5 1_665
N1B H1B O3 0.88 1.85 2.724(2) 172.0 .
OW8 H1W8 O4 0.86 1.89 2.725(2) 163.6 1_655
N2B H2C O2 0.88 2.09 2.962(2) 172.3 .
N2B H2D O4 0.88 2.03 2.907(2) 175.4 1_655
C5B H5B OW4 0.95 2.48 3.343(3) 151.0 2
OW7 H1W7 O7 0.86 1.85 2.703(2) 170.2 2_766
OW7 H2W7 O1 0.86 1.91 2.752(2) 167.5 2_666
OW8 H2W8 O5 0.86 1.97 2.822(2) 173.5 .
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
C6A N1A C2A N2A -178.79(15)
C6A N1A C2A C3A 1.0(2)
N2A C2A C3A C4A 178.61(16)
N1A C2A C3A C4A -1.2(2)
C2A C3A C4A C5A 0.5(3)
C3A C4A C5A C6A 0.3(3)
C4A C5A C6A N1A -0.5(3)
C4A C5A C6A C7A 179.33(16)
C2A N1A C6A C5A -0.1(2)
C2A N1A C6A C7A 180.00(15)
C6B N1B C2B N2B -179.11(15)
C6B N1B C2B C3B 0.8(2)
N2B C2B C3B C4B 179.48(16)
N1B C2B C3B C4B -0.4(2)
C2B C3B C4B C5B -0.5(3)
C3B C4B C5B C6B 1.0(3)
C4B C5B C6B N1B -0.6(3)
C4B C5B C6B C7B 179.24(16)
C2B N1B C6B C5B -0.2(3)
C2B N1B C6B C7B 179.87(15)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354382
