# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_saleznba
_audit_block_doi                 10.5517/cc13wg0g
_database_code_depnum_ccdc_archive 'CCDC 1039275'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 bis(2-amino-6-methylpyridinium) hexaaquazinc(II) disulfate dihydrate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 H9 N2), H12 O6 Zn, 2(O4 S), 2(H2 O)'
_chemical_formula_sum            'C12 H34 N4 O16 S2 Zn1'
_chemical_formula_weight         619.94

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3614(18)
_cell_length_b                   13.234(4)
_cell_length_c                   13.939(4)
_cell_angle_alpha                106.77(4)
_cell_angle_beta                 104.90(4)
_cell_angle_gamma                98.84(4)
_cell_volume                     1217.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    5827
_cell_measurement_theta_min      2
_cell_measurement_theta_max      31

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.796
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
'Xcalibur, Ruby' 
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9665
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         30.53
_reflns_number_total             7447
_reflns_number_gt                5599
_reflns_threshold_expression     >2sigma(I)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0290P)²+0.6760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6453
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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_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
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_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
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_
_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 .

_diffrn_measured_fraction_theta_max 0.866
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_saleznra
_audit_block_doi                 10.5517/cc13wg1h
_database_code_depnum_ccdc_archive 'CCDC 1039276'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 bis(2-amino-6-methylpyridinium) hexaaquazinc(II) disulfate dihydrate
;

_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3453(18)
_cell_length_b                   12.594(4)
_cell_length_c                   20.074(6)
_cell_angle_alpha                80.60(3)
_cell_angle_beta                 83.38(3)
_cell_angle_gamma                89.56(3)
_cell_volume                     1819.7(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8392
_cell_measurement_theta_min      2
_cell_measurement_theta_max      29

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_T_max  0.8733
_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_special_details           
;
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Kuma KM-4-CCDκ-geometry 
;
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14566
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         28.60
_reflns_number_total             8053
_reflns_number_gt                6332
_reflns_threshold_expression     >2sigma(I)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 calc w=1/[σ²(Fo²)+(0.0650P)²] 
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8053
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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_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
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_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
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_
_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

_diffrn_measured_fraction_theta_max 0.866
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.103
