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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/7/22/61/7226167.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_7226167
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(O4 S), 2(C6 H9 N2), H12 O6 Zn, 2(H2 O)'
_chemical_formula_sum            'C12 H34 N4 O16 S2 Zn'
_chemical_formula_weight         619.92
_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/cc13wg1h
_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                80.60(3)
_cell_angle_beta                 83.38(3)
_cell_angle_gamma                89.56(3)
_cell_formula_units_Z            3
_cell_length_a                   7.3453(18)
_cell_length_b                   12.594(4)
_cell_length_c                   20.074(6)
_cell_measurement_reflns_used    8392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     1819.7(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type
;
Kuma KM-4-CCDκ-geometry 
;
_diffrn_measurement_method       'omega scan'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14566
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
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    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w=1/[σ²(Fo²)+(0.0650P)²] 
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                6332
_reflns_number_total             8053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00486e3.cif
_cod_data_source_block           saleznra
_cod_database_code               7226167
_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 0.01411(11) Uani 1 2 d S
O1W O 0.2860(3) 0.60998(15) 0.48960(9) 0.0228(4) Uani 1 1 d .
H1W1 H 0.1974 0.5875 0.4708 0.034 Uiso 1 1 d R
H1W2 H 0.2433 0.6389 0.5240 0.034 Uiso 1 1 d R
O2W O 0.4036(3) 0.41525(15) 0.42891(9) 0.0199(4) Uani 1 1 d .
H2W1 H 0.4225 0.4339 0.3855 0.030 Uiso 1 1 d R
H2W2 H 0.3041 0.3777 0.4392 0.030 Uiso 1 1 d R
O3W O 0.6610(3) 0.60139(14) 0.42586(9) 0.0174(4) Uani 1 1 d .
H3W1 H 0.7753 0.5885 0.4164 0.026 Uiso 1 1 d R
H3W2 H 0.6067 0.6156 0.3898 0.026 Uiso 1 1 d R
Zn2 Zn 0.14290(4) 0.52767(2) 0.836598(13) 0.01198(9) Uani 1 1 d .
O4W O -0.0493(3) 0.64521(14) 0.80834(8) 0.0167(4) Uani 1 1 d .
H4W1 H -0.1504 0.6505 0.8338 0.025 Uiso 1 1 d R
H4W2 H -0.0664 0.6666 0.7666 0.025 Uiso 1 1 d R
O5W O 0.3608(3) 0.64084(13) 0.81204(8) 0.0150(4) Uani 1 1 d .
H5W1 H 0.4368 0.6256 0.7791 0.022 Uiso 1 1 d R
H5W2 H 0.4247 0.6500 0.8440 0.022 Uiso 1 1 d R
O6W O 0.1863(2) 0.49741(13) 0.73747(8) 0.0138(4) Uani 1 1 d .
H6W1 H 0.2779 0.4582 0.7266 0.021 Uiso 1 1 d R
H6W2 H 0.1879 0.5560 0.7086 0.021 Uiso 1 1 d R
O7W O 0.0928(3) 0.56349(14) 0.93280(8) 0.0160(4) Uani 1 1 d .
H7W1 H 0.1631 0.5449 0.9640 0.024 Uiso 1 1 d R
H7W2 H -0.0022 0.5952 0.9491 0.024 Uiso 1 1 d R
O8W O -0.0604(3) 0.40623(14) 0.85768(9) 0.0160(4) Uani 1 1 d .
H8W1 H -0.1209 0.3947 0.8253 0.024 Uiso 1 1 d R
H8W2 H -0.1337 0.4149 0.8930 0.024 Uiso 1 1 d R
O9W O 0.3282(3) 0.41271(15) 0.87640(9) 0.0210(4) Uani 1 1 d .
H9W1 H 0.4281 0.3900 0.8570 0.031 Uiso 1 1 d R
H9W2 H 0.2946 0.3737 0.9151 0.031 Uiso 1 1 d R
S1 S 0.02087(9) 0.72968(5) 0.61985(3) 0.01456(14) Uani 1 1 d .
O11 O 0.1901(3) 0.68078(17) 0.64346(12) 0.0341(6) Uani 1 1 d .
O12 O -0.1231(3) 0.72606(14) 0.67870(9) 0.0167(4) Uani 1 1 d .
O13 O 0.0566(3) 0.84211(14) 0.58780(9) 0.0158(4) Uani 1 1 d .
O14 O -0.0455(3) 0.66697(15) 0.57137(9) 0.0253(5) Uani 1 1 d .
S2 S -0.33168(9) 0.73132(5) 0.94738(3) 0.01119(13) Uani 1 1 d .
O21 O -0.4983(3) 0.73140(14) 0.99594(9) 0.0153(4) Uani 1 1 d .
O22 O -0.2877(3) 0.84062(14) 0.91133(9) 0.0161(4) Uani 1 1 d .
O23 O -0.3633(2) 0.65905(14) 0.89767(8) 0.0142(4) Uani 1 1 d .
O24 O -0.1777(3) 0.68777(14) 0.98515(9) 0.0152(4) Uani 1 1 d .
S3 S 0.59989(9) 0.30356(5) 0.73573(3) 0.01315(14) Uani 1 1 d .
O32 O 0.4408(3) 0.34999(14) 0.70113(9) 0.0161(4) Uani 1 1 d .
O33 O 0.6330(3) 0.37182(15) 0.78680(9) 0.0205(4) Uani 1 1 d .
O34 O 0.5572(3) 0.19270(15) 0.76812(10) 0.0227(4) Uani 1 1 d .
O31 O 0.7631(3) 0.30623(15) 0.68572(10) 0.0220(4) Uani 1 1 d .
N1A N 0.3565(3) 0.96964(17) 0.58808(10) 0.0140(4) Uani 1 1 d .
H1A H 0.2611 0.9268 0.5905 0.017 Uiso 1 1 calc R
C2A C 0.3343(4) 1.0779(2) 0.56829(12) 0.0146(5) Uani 1 1 d .
C3A C 0.4815(4) 1.1447(2) 0.56395(13) 0.0187(6) Uani 1 1 d .
H3A H 0.4698 1.2201 0.5504 0.022 Uiso 1 1 calc R
C4A C 0.6513(4) 1.1011(2) 0.57964(13) 0.0198(6) Uani 1 1 d .
H4A H 0.7543 1.1475 0.5766 0.024 Uiso 1 1 calc R
C5A C 0.6700(4) 0.9929(2) 0.59923(12) 0.0162(5) Uani 1 1 d .
H5A H 0.7853 0.9639 0.6094 0.019 Uiso 1 1 calc R
C6A C 0.5167(4) 0.9251(2) 0.60412(12) 0.0143(5) Uani 1 1 d .
C7A C 0.1481(4) 1.1136(2) 0.55333(13) 0.0180(6) Uani 1 1 d .
H7A1 H 0.1488 1.1919 0.5394 0.027 Uiso 1 1 calc R
H7A2 H 0.0607 1.0937 0.5941 0.027 Uiso 1 1 calc R
H7A3 H 0.1119 1.0788 0.5166 0.027 Uiso 1 1 calc R
N2A N 0.5225(3) 0.81814(17) 0.62368(11) 0.0182(5) Uani 1 1 d .
H2A1 H 0.4245 0.7781 0.6243 0.022 Uiso 1 1 d R
H2A2 H 0.6282 0.7914 0.6346 0.022 Uiso 1 1 d R
N1B N -0.0001(3) 0.97153(16) 0.92000(10) 0.0130(4) Uani 1 1 d .
H1B H -0.0952 0.9290 0.9211 0.016 Uiso 1 1 calc R
C2B C 0.1627(4) 0.92589(19) 0.93362(12) 0.0129(5) Uani 1 1 d .
C3B C 0.3134(4) 0.9937(2) 0.93200(12) 0.0143(5) Uani 1 1 d .
H3B H 0.4291 0.9642 0.9411 0.017 Uiso 1 1 calc R
C4B C 0.2933(4) 1.1034(2) 0.91718(12) 0.0159(5) Uani 1 1 d .
H4B H 0.3952 1.1498 0.9164 0.019 Uiso 1 1 calc R
C5B C 0.1219(4) 1.1474(2) 0.90319(12) 0.0148(5) Uani 1 1 d .
H5B H 0.1081 1.2231 0.8928 0.018 Uiso 1 1 calc R
C6B C -0.0233(4) 1.0804(2) 0.90472(12) 0.0134(5) Uani 1 1 d .
N2B N 0.1690(3) 0.81841(17) 0.94732(11) 0.0165(5) Uani 1 1 d .
H2B1 H 0.0690 0.7785 0.9530 0.020 Uiso 1 1 d R
H2B2 H 0.2735 0.7897 0.9579 0.020 Uiso 1 1 d R
C7B C -0.2110(4) 1.1168(2) 0.89147(13) 0.0169(5) Uani 1 1 d .
H7B1 H -0.2941 1.1021 0.9338 0.025 Uiso 1 1 calc R
H7B2 H -0.2543 1.0779 0.8577 0.025 Uiso 1 1 calc R
H7B3 H -0.2082 1.1942 0.8741 0.025 Uiso 1 1 calc R
N1C N 0.2789(3) 0.06580(16) 0.74925(10) 0.0137(4) Uani 1 1 d .
H1C H 0.3723 0.1089 0.7497 0.016 Uiso 1 1 calc R
C2C C 0.1176(4) 0.1102(2) 0.73555(12) 0.0149(5) Uani 1 1 d .
C3C C -0.0322(4) 0.0417(2) 0.73525(13) 0.0171(5) Uani 1 1 d .
H3C H -0.1481 0.0707 0.7259 0.021 Uiso 1 1 calc R
C4C C -0.0090(4) -0.0674(2) 0.74853(13) 0.0183(6) Uani 1 1 d .
H4C H -0.1096 -0.1143 0.7484 0.022 Uiso 1 1 calc R
C5C C 0.1626(4) -0.1108(2) 0.76239(13) 0.0178(6) Uani 1 1 d .
H5C H 0.1779 -0.1866 0.7715 0.021 Uiso 1 1 calc R
C6C C 0.3055(4) -0.0435(2) 0.76263(12) 0.0144(5) Uani 1 1 d .
N2C N 0.1061(3) 0.21764(17) 0.72343(11) 0.0191(5) Uani 1 1 d .
H2C1 H 0.2082 0.2546 0.7217 0.023 Uiso 1 1 d R
H2C2 H 0.0005 0.2453 0.7132 0.023 Uiso 1 1 d R
C7C C 0.4928(4) -0.0783(2) 0.77752(13) 0.0186(6) Uani 1 1 d .
H7C1 H 0.4950 -0.1569 0.7889 0.028 Uiso 1 1 calc R
H7C2 H 0.5257 -0.0464 0.8160 0.028 Uiso 1 1 calc R
H7C3 H 0.5809 -0.0544 0.7375 0.028 Uiso 1 1 calc R
O11W O 0.6031(3) 0.57696(14) 0.71142(8) 0.0175(4) Uani 1 1 d .
H1 H 0.6379 0.5165 0.7325 0.026 Uiso 1 1 d R
H2 H 0.6961 0.6200 0.7011 0.026 Uiso 1 1 d R
O12W O 0.6985(3) 0.45019(14) 0.96267(9) 0.0164(4) Uani 1 1 d .
H3 H 0.6476 0.5083 0.9453 0.025 Uiso 1 1 d R
H4 H 0.6235 0.3963 0.9725 0.025 Uiso 1 1 d R
O13W O 0.9749(3) 0.44256(15) 0.59061(10) 0.0250(5) Uani 1 1 d .
H5 H 0.9725 0.5111 0.5896 0.037 Uiso 1 1 d R
H6 H 0.9111 0.4099 0.6266 0.037 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
O3W Zn1 O3W 180.000(1) 2_666 .
O3W Zn1 O1W 91.04(8) 2_666 .
O3W Zn1 O1W 88.96(8) . .
O3W Zn1 O1W 88.96(8) 2_666 2_666
O3W Zn1 O1W 91.04(8) . 2_666
O1W Zn1 O1W 180.00(10) . 2_666
O3W Zn1 O2W 87.29(7) 2_666 .
O3W Zn1 O2W 92.71(7) . .
O1W Zn1 O2W 90.94(8) . .
O1W Zn1 O2W 89.06(8) 2_666 .
O3W Zn1 O2W 92.71(7) 2_666 2_666
O3W Zn1 O2W 87.29(7) . 2_666
O1W Zn1 O2W 89.06(8) . 2_666
O1W Zn1 O2W 90.94(8) 2_666 2_666
O2W Zn1 O2W 180.000(1) . 2_666
Zn1 O1W H1W1 113.4 . .
Zn1 O1W H1W2 119.0 . .
H1W1 O1W H1W2 110.0 . .
Zn1 O2W H2W1 125.0 . .
Zn1 O2W H2W2 120.4 . .
H2W1 O2W H2W2 109.2 . .
Zn1 O3W H3W1 120.7 . .
Zn1 O3W H3W2 110.1 . .
H3W1 O3W H3W2 111.7 . .
O7W Zn2 O6W 177.33(7) . .
O7W Zn2 O4W 87.09(7) . .
O6W Zn2 O4W 90.27(7) . .
O7W Zn2 O8W 91.67(8) . .
O6W Zn2 O8W 88.77(7) . .
O4W Zn2 O8W 91.61(8) . .
O7W Zn2 O9W 86.42(8) . .
O6W Zn2 O9W 96.23(8) . .
O4W Zn2 O9W 173.48(7) . .
O8W Zn2 O9W 88.06(8) . .
O7W Zn2 O5W 91.41(7) . .
O6W Zn2 O5W 88.31(7) . .
O4W Zn2 O5W 91.85(7) . .
O8W Zn2 O5W 175.48(7) . .
O9W Zn2 O5W 88.83(8) . .
Zn2 O4W H4W1 121.1 . .
Zn2 O4W H4W2 122.3 . .
H4W1 O4W H4W2 109.0 . .
Zn2 O5W H5W1 111.2 . .
Zn2 O5W H5W2 117.4 . .
H5W1 O5W H5W2 106.6 . .
Zn2 O6W H6W1 118.2 . .
Zn2 O6W H6W2 111.4 . .
H6W1 O6W H6W2 109.9 . .
Zn2 O7W H7W1 123.8 . .
Zn2 O7W H7W2 126.5 . .
H7W1 O7W H7W2 109.6 . .
Zn2 O8W H8W1 118.4 . .
Zn2 O8W H8W2 110.2 . .
H8W1 O8W H8W2 110.6 . .
Zn2 O9W H9W1 129.5 . .
Zn2 O9W H9W2 117.8 . .
H9W1 O9W H9W2 111.8 . .
O13 S1 O14 110.61(11) . .
O13 S1 O11 110.02(12) . .
O14 S1 O11 109.20(14) . .
O13 S1 O12 109.29(11) . .
O14 S1 O12 108.18(12) . .
O11 S1 O12 109.52(12) . .
O22 S2 O21 110.44(11) . .
O22 S2 O24 110.37(11) . .
O21 S2 O24 108.84(11) . .
O22 S2 O23 109.89(10) . .
O21 S2 O23 108.83(11) . .
O24 S2 O23 108.41(11) . .
O34 S3 O31 109.88(12) . .
O34 S3 O33 111.00(11) . .
O31 S3 O33 109.36(12) . .
O34 S3 O32 109.62(11) . .
O31 S3 O32 109.68(11) . .
O33 S3 O32 107.26(11) . .
C6A N1A C2A 123.6(2) . .
C6A N1A H1A 118.2 . .
C2A N1A H1A 118.2 . .
C3A C2A N1A 118.6(2) . .
C3A C2A C7A 124.7(2) . .
N1A C2A C7A 116.7(2) . .
C2A C3A C4A 119.4(2) . .
C2A C3A H3A 120.3 . .
C4A C3A H3A 120.3 . .
C5A C4A C3A 120.9(3) . .
C5A C4A H4A 119.6 . .
C3A C4A H4A 119.6 . .
C4A C5A C6A 119.1(3) . .
C4A C5A H5A 120.4 . .
C6A C5A H5A 120.4 . .
N2A C6A N1A 118.6(2) . .
N2A C6A C5A 123.0(3) . .
N1A C6A C5A 118.4(2) . .
C2A C7A H7A1 109.5 . .
C2A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C2A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C6A N2A H2A1 120.2 . .
C6A N2A H2A2 116.7 . .
H2A1 N2A H2A2 123.1 . .
C2B N1B C6B 123.2(2) . .
C2B N1B H1B 118.4 . .
C6B N1B H1B 118.4 . .
N2B C2B N1B 117.8(2) . .
N2B C2B C3B 123.9(2) . .
N1B C2B C3B 118.2(2) . .
C4B C3B C2B 119.6(3) . .
C4B C3B H3B 120.2 . .
C2B C3B H3B 120.2 . .
C3B C4B C5B 120.3(2) . .
C3B C4B H4B 119.9 . .
C5B C4B H4B 119.9 . .
C6B C5B C4B 119.4(2) . .
C6B C5B H5B 120.3 . .
C4B C5B H5B 120.3 . .
C5B C6B N1B 119.2(2) . .
C5B C6B C7B 124.6(2) . .
N1B C6B C7B 116.2(2) . .
C2B N2B H2B1 121.5 . .
C2B N2B H2B2 117.2 . .
H2B1 N2B H2B2 120.3 . .
C6B C7B H7B1 109.5 . .
C6B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C6B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C2C N1C C6C 123.4(2) . .
C2C N1C H1C 118.3 . .
C6C N1C H1C 118.3 . .
N2C C2C N1C 118.7(2) . .
N2C C2C C3C 122.8(3) . .
N1C C2C C3C 118.5(2) . .
C4C C3C C2C 119.2(3) . .
C4C C3C H3C 120.4 . .
C2C C3C H3C 120.4 . .
C3C C4C C5C 120.6(3) . .
C3C C4C H4C 119.7 . .
C5C C4C H4C 119.7 . .
C6C C5C C4C 119.4(2) . .
C6C C5C H5C 120.3 . .
C4C C5C H5C 120.3 . .
C5C C6C N1C 118.9(3) . .
C5C C6C C7C 125.0(2) . .
N1C C6C C7C 116.1(2) . .
C2C N2C H2C1 117.0 . .
C2C N2C H2C2 117.5 . .
H2C1 N2C H2C2 125.1 . .
C6C C7C H7C1 109.5 . .
C6C C7C H7C2 109.5 . .
H7C1 C7C H7C2 109.5 . .
C6C C7C H7C3 109.5 . .
H7C1 C7C H7C3 109.5 . .
H7C2 C7C H7C3 109.5 . .
H1 O11W H2 108.8 . .
H3 O12W H4 112.7 . .
H5 O13W H6 110.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3W 2.0592(19) 2_666
Zn1 O3W 2.0592(19) .
Zn1 O1W 2.093(2) .
Zn1 O1W 2.093(2) 2_666
Zn1 O2W 2.1021(18) .
Zn1 O2W 2.1021(18) 2_666
O1W H1W1 0.8599 .
O1W H1W2 0.8595 .
O2W H2W1 0.8600 .
O2W H2W2 0.8600 .
O3W H3W1 0.8596 .
O3W H3W2 0.8594 .
Zn2 O7W 2.0462(18) .
Zn2 O6W 2.0751(17) .
Zn2 O4W 2.094(2) .
Zn2 O8W 2.1036(19) .
Zn2 O9W 2.105(2) .
Zn2 O5W 2.1117(19) .
O4W H4W1 0.8598 .
O4W H4W2 0.8598 .
O5W H5W1 0.8599 .
O5W H5W2 0.8601 .
O6W H6W1 0.8602 .
O6W H6W2 0.8595 .
O7W H7W1 0.8599 .
O7W H7W2 0.8601 .
O8W H8W1 0.8600 .
O8W H8W2 0.8602 .
O9W H9W1 0.8598 .
O9W H9W2 0.8598 .
S1 O13 1.4686(18) .
S1 O14 1.475(2) .
S1 O11 1.476(2) .
S1 O12 1.4871(19) .
S2 O22 1.4664(18) .
S2 O21 1.4744(19) .
S2 O24 1.4855(19) .
S2 O23 1.4937(18) .
S3 O34 1.4606(19) .
S3 O31 1.469(2) .
S3 O33 1.4825(19) .
S3 O32 1.494(2) .
N1A C6A 1.349(3) .
N1A C2A 1.370(3) .
N1A H1A 0.8800 .
C2A C3A 1.361(4) .
C2A C7A 1.485(4) .
C3A C4A 1.407(4) .
C3A H3A 0.9500 .
C4A C5A 1.365(4) .
C4A H4A 0.9500 .
C5A C6A 1.403(4) .
C5A H5A 0.9500 .
C6A N2A 1.342(3) .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
N2A H2A1 0.8803 .
N2A H2A2 0.8800 .
N1B C2B 1.359(3) .
N1B C6B 1.369(3) .
N1B H1B 0.8800 .
C2B N2B 1.338(3) .
C2B C3B 1.398(4) .
C3B C4B 1.375(4) .
C3B H3B 0.9500 .
C4B C5B 1.411(4) .
C4B H4B 0.9500 .
C5B C6B 1.359(4) .
C5B H5B 0.9500 .
C6B C7B 1.489(4) .
N2B H2B1 0.8797 .
N2B H2B2 0.8797 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
N1C C2C 1.344(3) .
N1C C6C 1.376(3) .
N1C H1C 0.8800 .
C2C N2C 1.339(3) .
C2C C3C 1.405(4) .
C3C C4C 1.369(4) .
C3C H3C 0.9500 .
C4C C5C 1.409(4) .
C4C H4C 0.9500 .
C5C C6C 1.355(4) .
C5C H5C 0.9500 .
C6C C7C 1.489(4) .
N2C H2C1 0.8801 .
N2C H2C2 0.8798 .
C7C H7C1 0.9800 .
C7C H7C2 0.9800 .
C7C H7C3 0.9800 .
O11W H1 0.8607 .
O11W H2 0.8604 .
O12W H3 0.8597 .
O12W H4 0.8598 .
O13W H5 0.8597 .
O13W H6 0.8598 .
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
O1W H1W1 O13W 0.86 1.95 2.789(3) 166.6 2_666
O1W H1W2 O14 0.86 2.27 2.928(3) 133.2 .
O1W H1W2 O11 0.86 2.52 3.349(3) 161.1 .
O2W H2W1 O11W 0.86 2.00 2.809(3) 155.6 2_666
O2W H2W2 O14 0.86 2.03 2.835(3) 155.7 2_566
O3W H3W1 O13W 0.86 1.87 2.721(3) 171.8 2_766
O3W H3W2 O32 0.86 1.88 2.712(3) 163.2 2_666
O4W H4W1 O23 0.86 1.92 2.776(3) 174.7 .
O4W H4W2 O12 0.86 1.89 2.749(3) 173.1 .
O5W H5W1 O11W 0.86 1.90 2.752(3) 173.9 .
O5W H5W2 O23 0.86 2.01 2.838(3) 162.1 1_655
O6W H6W1 O32 0.86 1.90 2.748(3) 167.7 .
O6W H6W2 O11 0.86 1.87 2.731(3) 178.1 .
O7W H7W1 O12W 0.86 1.89 2.721(3) 161.5 2_667
O7W H7W2 O24 0.86 1.89 2.741(3) 168.5 .
O8W H8W1 O33 0.86 2.09 2.870(3) 151.4 1_455
O8W H8W2 O12W 0.86 1.86 2.719(3) 172.6 1_455
O9W H9W1 O33 0.86 1.98 2.805(3) 161.0 .
O9W H9W2 O24 0.86 2.11 2.951(3) 166.0 2_567
O9W H9W2 O21 0.86 2.64 3.257(3) 129.2 2_567
N1A H1A O13 0.88 1.86 2.737(3) 175.0 .
N2A H2A1 O11 0.88 2.08 2.954(3) 170.4 .
N2A H2A2 O12 0.88 2.22 3.088(3) 171.0 1_655
N1B H1B O22 0.88 1.85 2.728(3) 172.6 .
N2B H2B1 O24 0.88 2.13 2.997(3) 169.6 .
N1C H1C O34 0.88 1.83 2.703(3) 169.1 .
N2B H2B2 O21 0.88 2.01 2.878(3) 171.2 1_655
N2C H2C2 O31 0.88 2.00 2.878(3) 177.4 1_455
O13W H6 O31 0.86 1.87 2.702(3) 161.0 .
N2C H2C1 O32 0.88 2.06 2.931(3) 170.5 .
O11W H1 O33 0.86 1.96 2.793(3) 161.8 .
O11W H2 O12 0.86 1.86 2.711(3) 173.2 1_655
O12W H3 O23 0.86 1.99 2.797(3) 156.7 1_655
O12W H4 O21 0.86 1.84 2.689(3) 168.4 2_567
O13W H5 O14 0.86 1.94 2.794(3) 169.9 1_655
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 C3A 0.5(4)
C6A N1A C2A C7A -179.2(2)
N1A C2A C3A C4A 0.1(4)
C7A C2A C3A C4A 179.9(2)
C2A C3A C4A C5A -0.1(4)
C3A C4A C5A C6A -0.5(4)
C2A N1A C6A N2A 179.2(2)
C2A N1A C6A C5A -1.1(3)
C4A C5A C6A N2A -179.3(2)
C4A C5A C6A N1A 1.1(4)
C6B N1B C2B N2B -179.4(2)
C6B N1B C2B C3B 0.1(3)
N2B C2B C3B C4B 179.8(2)
N1B C2B C3B C4B 0.3(3)
C2B C3B C4B C5B -0.5(4)
C3B C4B C5B C6B 0.2(4)
C4B C5B C6B N1B 0.2(3)
C4B C5B C6B C7B 179.5(2)
C2B N1B C6B C5B -0.3(3)
C2B N1B C6B C7B -179.7(2)
C6C N1C C2C N2C 179.8(2)
C6C N1C C2C C3C 0.4(3)
N2C C2C C3C C4C -179.6(2)
N1C C2C C3C C4C -0.3(4)
C2C C3C C4C C5C 0.0(4)
C3C C4C C5C C6C 0.1(4)
C4C C5C C6C N1C 0.0(4)
C4C C5C C6C C7C 179.0(2)
C2C N1C C6C C5C -0.3(4)
C2C N1C C6C C7C -179.3(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354383
