Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_sad1
_database_code_CSD                  185817

_journal_coden_Cambridge      186


_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Natarajan, Srinivasan'
'Chakrabarti, Sandip'

_publ_contact_author_name     	'Prof Srinivasan Natarajan'  
_publ_contact_author_address 
;
Framework Solids Laboratory, Chemistry and Physics of Materials Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur P.O
Bangalore
500 064
INDIA
;

_publ_contact_author_email       'RAJ@JNCASR.AC.IN'

_publ_section_title
;
Solution Mediated Synthesis and Structure of a Three-dimensional
Zinc Arsenate, [NH3(CH2)3NH2(CH2)2NH3][Zn4(AsO4)3(HAsO4)].H2O, with
Intersecting Helical Channels
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C5 H21 As4 N3 O17 Zn4'
_chemical_formula_weight          956.41

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'
'Zn'  'Zn'   0.2839   1.4301
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'As'  'As'   0.0499   2.0058
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                    10.4536(2)
_cell_length_b                    8.64620(10)
_cell_length_c                    12.3684(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  104.5340(10)
_cell_angle_gamma                 90.00
_cell_volume                      1082.13(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        rod-like
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.935
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              920
_exptl_absorpt_coefficient_mu     10.535
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.576927
_exptl_absorpt_correction_T_max   1.000000
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(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   ?
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             8213
_diffrn_reflns_av_R_equivalents   0.0608
_diffrn_reflns_av_sigmaI/netI     0.0688
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          1.70
_diffrn_reflns_theta_max          23.29
_reflns_number_total              3049
_reflns_number_gt                 2754
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Siemens SMART-CCD'
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0.0355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.01(2)
_refine_ls_number_reflns          3049
_refine_ls_number_parameters      306
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0417
_refine_ls_R_factor_gt            0.0362
_refine_ls_wR_factor_ref          0.0838
_refine_ls_wR_factor_gt           0.0816
_refine_ls_goodness_of_fit_ref    1.016
_refine_ls_restrained_S_all       1.017
_refine_ls_shift/su_max           0.02
_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
As1 As 0.35216(10) 0.16412(14) 0.25489(9) 0.0141(3) Uani 1 1 d . . .
As2 As 0.82038(10) 0.16712(13) 0.11382(9) 0.0139(3) Uani 1 1 d . . .
As3 As -0.07275(10) -0.10065(13) 0.45630(9) 0.0152(3) Uani 1 1 d . . .
As4 As 0.57736(10) -0.25706(13) 0.12299(9) 0.0141(3) Uani 1 1 d . . .
Zn1 Zn 0.07518(11) 0.16508(15) 0.33834(10) 0.0150(3) Uani 1 1 d . . .
Zn2 Zn 0.67172(11) -0.53450(14) -0.02348(10) 0.0158(3) Uani 1 1 d . . .
Zn3 Zn 0.61915(12) -0.05162(14) -0.07283(10) 0.0170(3) Uani 1 1 d . . .
Zn4 Zn 0.65850(12) 0.04784(14) 0.28872(10) 0.0165(3) Uani 1 1 d . . .
O1 O 0.2964(9) 0.0220(10) 0.1650(7) 0.036(2) Uani 1 1 d . . .
O2 O 0.5065(7) 0.1314(11) 0.3275(7) 0.036(2) Uani 1 1 d . . .
O3 O 0.2662(6) 0.1716(10) 0.3529(6) 0.0194(17) Uani 1 1 d . . .
O4 O 0.3324(9) 0.3350(10) 0.1873(7) 0.034(2) Uani 1 1 d . . .
O5 O 0.9781(7) 0.1501(10) 0.1862(6) 0.0272(19) Uani 1 1 d . . .
O6 O 0.7123(8) 0.1942(9) 0.1916(6) 0.024(2) Uani 1 1 d . . .
O7 O 0.8171(7) 0.3247(9) 0.0323(6) 0.0196(19) Uani 1 1 d . . .
O8 O 0.7826(7) 0.0062(9) 0.0344(6) 0.0178(18) Uani 1 1 d . . .
O9 O -0.0215(7) -0.1528(9) 0.5889(6) 0.0187(18) Uani 1 1 d . . .
O10 O 0.0550(7) -0.0308(9) 0.4139(6) 0.0236(19) Uani 1 1 d . . .
O11 O -0.2035(7) 0.0204(9) 0.4311(6) 0.0231(19) Uani 1 1 d . . .
O12 O -0.1216(7) -0.2698(8) 0.3795(7) 0.026(2) Uani 1 1 d . . .
H30 H -0.1813 -0.3115 0.4010 0.040 Uiso 1 1 calc R . .
O13 O 0.4589(8) -0.3656(9) 0.1511(6) 0.024(2) Uani 1 1 d . . .
O14 O 0.6861(7) -0.3487(10) 0.0681(6) 0.0225(18) Uani 1 1 d . . .
O15 O 0.6549(8) -0.1713(9) 0.2436(6) 0.0206(18) Uani 1 1 d . . .
O16 O 0.4925(7) -0.6167(9) -0.0282(6) 0.0195(19) Uani 1 1 d . . .
O100 O 0.2644(9) -0.0882(14) 0.6429(11) 0.061(3) Uani 1 1 d D . .
N1 N 0.4083(9) 0.1374(12) 0.5762(8) 0.030(3) Uani 1 1 d . . .
H1 H 0.3610 0.0508 0.5708 0.044 Uiso 1 1 calc R . .
H2 H 0.3817 0.1920 0.5136 0.044 Uiso 1 1 calc R . .
H3 H 0.3971 0.1931 0.6337 0.044 Uiso 1 1 calc R . .
C1 C 0.5503(11) 0.0979(14) 0.5940(10) 0.023(3) Uani 1 1 d . . .
H4 H 0.5628 0.0357 0.5322 0.027 Uiso 1 1 calc R . .
H5 H 0.5797 0.0381 0.6621 0.027 Uiso 1 1 calc R . .
C2 C 0.6316(10) 0.2462(15) 0.6027(10) 0.025(3) Uani 1 1 d . . .
H6 H 0.5934 0.3125 0.5396 0.030 Uiso 1 1 calc R . .
H7 H 0.6282 0.3010 0.6703 0.030 Uiso 1 1 calc R . .
N2 N 0.7712(9) 0.2134(13) 0.6045(10) 0.043(3) Uani 1 1 d . . .
H8 H 0.7720 0.1577 0.5431 0.051 Uiso 1 1 calc R . .
H9 H 0.8111 0.3041 0.5985 0.051 Uiso 1 1 calc R . .
C3 C 0.8522(14) 0.1309(18) 0.7019(12) 0.050(4) Uani 1 1 d . . .
H10 H 0.9269 0.0830 0.6816 0.060 Uiso 1 1 calc R . .
H11 H 0.7999 0.0495 0.7236 0.060 Uiso 1 1 calc R . .
C4 C 0.9019(14) 0.2373(18) 0.7989(11) 0.045(4) Uani 1 1 d . . .
H12 H 0.9403 0.3292 0.7748 0.054 Uiso 1 1 calc R . .
H13 H 0.8296 0.2689 0.8301 0.054 Uiso 1 1 calc R . .
C5 C 1.0007(12) 0.1552(17) 0.8821(12) 0.043(4) Uani 1 1 d . . .
H14 H 1.0714 0.1213 0.8497 0.052 Uiso 1 1 calc R . .
H15 H 0.9614 0.0644 0.9067 0.052 Uiso 1 1 calc R . .
N3 N 1.0559(9) 0.2597(12) 0.9806(9) 0.031(3) Uani 1 1 d . . .
H16 H 1.1166 0.2087 1.0315 0.046 Uiso 1 1 calc R . .
H17 H 0.9909 0.2896 1.0106 0.046 Uiso 1 1 calc R . .
H18 H 1.0927 0.3424 0.9579 0.046 Uiso 1 1 calc R . .
H102 H 0.28(3) -0.10(4) 0.724(6) 0.26(18) Uiso 1 1 d D . .
H101 H 0.254(17) -0.046(19) 0.711(7) 0.03(5) Uiso 1 1 d D . .


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.0152(6) 0.0106(6) 0.0169(6) 0.0004(6) 0.0048(5) -0.0006(5) 
As2 0.0144(5) 0.0094(5) 0.0175(6) 0.0008(6) 0.0029(4) 0.0003(5) 
As3 0.0138(6) 0.0100(6) 0.0203(7) 0.0018(5) 0.0017(5) -0.0001(5) 
As4 0.0143(6) 0.0080(6) 0.0187(7) -0.0008(5) 0.0016(5) -0.0002(5) 
Zn1 0.0136(6) 0.0106(6) 0.0200(7) 0.0001(7) 0.0028(5) 0.0001(6) 
Zn2 0.0160(7) 0.0101(7) 0.0211(7) 0.0006(6) 0.0041(5) 0.0020(5) 
Zn3 0.0169(7) 0.0136(7) 0.0200(7) -0.0017(6) 0.0033(5) 0.0022(5) 
Zn4 0.0147(7) 0.0121(7) 0.0228(8) 0.0012(6) 0.0048(6) -0.0001(5) 
O1 0.063(6) 0.027(6) 0.027(5) -0.016(4) 0.026(5) -0.014(5) 
O2 0.013(4) 0.063(7) 0.038(5) 0.005(5) 0.015(4) 0.009(4) 
O3 0.010(4) 0.026(4) 0.024(4) 0.001(4) 0.008(3) 0.000(4) 
O4 0.069(6) 0.016(5) 0.024(5) 0.015(4) 0.024(5) 0.011(4) 
O5 0.024(4) 0.027(5) 0.027(5) -0.003(5) 0.001(4) 0.000(4) 
O6 0.041(5) 0.015(5) 0.021(5) 0.005(4) 0.016(4) 0.001(4) 
O7 0.010(4) 0.023(5) 0.027(5) 0.015(4) 0.008(3) 0.011(3) 
O8 0.012(4) 0.013(4) 0.025(5) -0.016(4) -0.002(3) 0.004(3) 
O9 0.025(4) 0.011(4) 0.021(5) 0.005(4) 0.007(4) 0.002(3) 
O10 0.021(4) 0.017(4) 0.034(5) 0.001(4) 0.009(4) 0.002(4) 
O11 0.017(4) 0.021(5) 0.027(5) -0.004(4) -0.003(4) 0.004(3) 
O12 0.022(4) 0.005(4) 0.053(6) -0.015(4) 0.006(4) -0.002(3)
O13 0.033(5) 0.018(5) 0.026(5) -0.005(4) 0.015(4) -0.011(4) 
O14 0.018(4) 0.016(4) 0.038(5) -0.009(4) 0.015(4) -0.004(4) 
O15 0.030(4) 0.011(4) 0.020(5) -0.003(4) 0.003(4) -0.001(4) 
O16 0.017(4) 0.026(5) 0.017(4) -0.014(4) 0.006(3) -0.004(4) 
O100 0.037(6) 0.058(8) 0.082(9) 0.033(8) 0.003(6) -0.005(6) 
N1 0.037(6) 0.019(6) 0.036(7) -0.002(5) 0.014(5) -0.012(5) 
C1 0.019(7) 0.025(7) 0.023(7) -0.003(6) 0.005(5) 0.002(5) 
C2 0.027(7) 0.024(7) 0.027(8) -0.001(6) 0.009(6) 0.006(6) 
N2 0.022(6) 0.032(7) 0.068(9) -0.005(6) -0.001(6) -0.004(5) 
C3 0.050(9) 0.044(10) 0.047(10) 0.001(8) -0.006(7) -0.005(8) 
C4 0.067(10) 0.042(9) 0.023(8) -0.015(7) 0.004(7) -0.006(8) 
C5 0.035(8) 0.034(8) 0.059(10) -0.007(9) 0.007(7) 0.022(8) 
N3 0.021(5) 0.031(7) 0.044(7) 0.002(6) 0.016(5) -0.004(5) 
_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
As1 O2 1.662(8) . ? 
As1 O1 1.662(8) . ? 
As1 O3 1.682(6) . ? 
As1 O4 1.684(8) . ? 
As2 O5 1.673(7) . ? 
As2 O6 1.674(7) . ? 
As2 O7 1.690(7) . ? 
As2 O8 1.691(7) . ? 
As3 O9 1.655(7) . ? 
As3 O10 1.666(7) . ? 
As3 O11 1.687(7) . ? 
As3 O12 1.749(7) . ? 
As4 O13 1.659(7) . ? 
As4 O14 1.663(7) . ? 
As4 O15 1.681(8) . ? 
As4 O16 1.717(7) 2_655 ? 
Zn1 O5 1.905(8) 1_455 ? 
Zn1 O3 1.960(6) . ? 
Zn1 O9 1.964(7) 2_556 ? 
Zn1 O10 1.971(8) . ? 
Zn2 O1 1.926(8) 2_645 ? 
Zn2 O7 1.934(7) 1_545 ? 
Zn2 O14 1.950(8) . ? 
Zn2 O16 1.991(7) . ? 
Zn3 O4 1.893(8) 2_645 ? 
Zn3 O8 1.947(7) . ? 
Zn3 O13 1.948(8) 2_655 ? 
Zn3 O16 1.994(7) 2_655 ? 
Zn4 O2 1.914(7) . ? 
Zn4 O6 1.924(7) . ? 
Zn4 O15 1.973(8) . ? 
Zn4 O11 1.991(7) 1_655 ? 
O1 Zn2 1.926(8) 2_655 ? 
O4 Zn3 1.893(8) 2_655 ? 
O5 Zn1 1.905(8) 1_655 ? 
O7 Zn2 1.934(7) 1_565 ? 
O9 Zn1 1.964(7) 2_546 ? 
O11 Zn4 1.991(7) 1_455 ? 
O12 H30 0.8200 . ? 
O13 Zn3 1.948(8) 2_645 ? 
O16 As4 1.717(7) 2_645 ? 
O16 Zn3 1.994(7) 2_645 ? 
O100 H102 0.98(6) . ? 
O100 H101 0.955(13) . ? 
N1 C1 1.485(14) . ? 
N1 H1 0.8900 . ? 
N1 H2 0.8900 . ? 
N1 H3 0.8900 . ? 
C1 C2 1.527(16) . ? 
C1 H4 0.9700 . ? 
C1 H5 0.9700 . ? 
C2 N2 1.482(14) . ? 
C2 H6 0.9700 . ? 
C2 H7 0.9700 . ? 
N2 C3 1.471(17) . ? 
N2 H8 0.9000 . ? 
N2 H9 0.9000 . ? 
C3 C4 1.498(18) . ? 
C3 H10 0.9700 . ? 
C3 H11 0.9700 . ? 
C4 C5 1.448(18) . ? 
C4 H12 0.9700 . ? 
C4 H13 0.9700 . ? 
C5 N3 1.511(16) . ? 
C5 H14 0.9700 . ? 
C5 H15 0.9700 . ? 
N3 H16 0.8900 . ? 
N3 H17 0.8900 . ? 
N3 H18 0.8900 . ? 

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
O2 As1 O1 111.5(5) . . ? 
O2 As1 O3 103.8(4) . . ? 
O1 As1 O3 110.5(4) . . ? 
O2 As1 O4 113.5(5) . . ? 
O1 As1 O4 109.8(4) . . ? 
O3 As1 O4 107.6(4) . . ? 
O5 As2 O6 114.9(4) . . ? 
O5 As2 O7 105.1(4) . . ? 
O6 As2 O7 108.3(4) . . ? 
O5 As2 O8 107.1(4) . . ? 
O6 As2 O8 110.8(4) . . ? 
O7 As2 O8 110.4(4) . . ? 
O9 As3 O10 109.0(4) . . ? 
O9 As3 O11 113.4(4) . . ? 
O10 As3 O11 113.2(4) . . ? 
O9 As3 O12 106.8(4) . . ? 
O10 As3 O12 106.3(4) . . ? 
O11 As3 O12 107.8(3) . . ? 
O13 As4 O14 116.0(4) . . ? 
O13 As4 O15 106.4(4) . . ? 
O14 As4 O15 110.2(4) . . ? 
O13 As4 O16 109.3(4) . 2_655 ? 
O14 As4 O16 106.0(4) . 2_655 ? 
O15 As4 O16 108.8(4) . 2_655 ? 
O5 Zn1 O3 111.8(3) 1_455 . ? 
O5 Zn1 O9 111.4(3) 1_455 2_556 ? 
O3 Zn1 O9 109.6(3) . 2_556 ? 
O5 Zn1 O10 108.4(4) 1_455 . ? 
O3 Zn1 O10 102.0(3) . . ? 
O9 Zn1 O10 113.3(3) 2_556 . ? 
O1 Zn2 O7 100.6(3) 2_645 1_545 ? 
O1 Zn2 O14 108.3(4) 2_645 . ? 
O7 Zn2 O14 111.9(3) 1_545 . ? 
O1 Zn2 O16 116.1(4) 2_645 . ? 
O7 Zn2 O16 115.8(3) 1_545 . ? 
O14 Zn2 O16 104.3(3) . . ? 
O4 Zn3 O8 106.8(3) 2_645 . ? 
O4 Zn3 O13 102.3(3) 2_645 2_655 ? 
O8 Zn3 O13 108.2(3) . 2_655 ? 
O4 Zn3 O16 129.2(3) 2_645 2_655 ? 
O8 Zn3 O16 101.4(3) . 2_655 ? 
O13 Zn3 O16 107.9(3) 2_655 2_655 ? 
O2 Zn4 O6 107.4(4) . . ? 
O2 Zn4 O15 118.4(4) . . ? 
O6 Zn4 O15 116.3(3) . . ? 
O2 Zn4 O11 106.6(3) . 1_655 ? 
O6 Zn4 O11 111.7(3) . 1_655 ? 
O15 Zn4 O11 95.4(3) . 1_655 ? 
As1 O1 Zn2 133.2(5) . 2_655 ? 
As1 O2 Zn4 133.1(5) . . ? 
As1 O3 Zn1 130.4(4) . . ? 
As1 O4 Zn3 143.4(5) . 2_655 ? 
As2 O5 Zn1 137.0(4) . 1_655 ? 
As2 O6 Zn4 127.7(4) . . ? 
As2 O7 Zn2 128.1(4) . 1_565 ? 
As2 O8 Zn3 130.1(4) . . ? 
As3 O9 Zn1 127.9(4) . 2_546 ? 
As3 O10 Zn1 130.6(4) . . ? 
As3 O11 Zn4 127.7(4) . 1_455 ? 
As3 O12 H30 109.5 . . ? 
As4 O13 Zn3 127.2(4) . 2_645 ? 
As4 O14 Zn2 132.0(4) . . ? 
As4 O15 Zn4 130.2(4) . . ? 
As4 O16 Zn2 120.6(4) 2_645 . ? 
As4 O16 Zn3 114.3(4) 2_645 2_645 ? 
Zn2 O16 Zn3 125.1(4) . 2_645 ? 
H102 O100 H101 35(10) . . ? 
C1 N1 H1 109.5 . . ? 
C1 N1 H2 109.5 . . ? 
H1 N1 H2 109.5 . . ? 
C1 N1 H3 109.5 . . ? 
H1 N1 H3 109.5 . . ? 
H2 N1 H3 109.5 . . ? 
N1 C1 C2 109.6(9) . . ? 
N1 C1 H4 109.7 . . ? 
C2 C1 H4 109.8 . . ? 
N1 C1 H5 109.7 . . ? 
C2 C1 H5 109.8 . . ? 
H4 C1 H5 108.2 . . ? 
N2 C2 C1 111.7(10) . . ? 
N2 C2 H6 109.3 . . ? 
C1 C2 H6 109.3 . . ? 
N2 C2 H7 109.3 . . ? 
C1 C2 H7 109.3 . . ? 
H6 C2 H7 107.9 . . ? 
C3 N2 C2 117.9(11) . . ? 
C3 N2 H8 107.8 . . ? 
C2 N2 H8 107.8 . . ? 
C3 N2 H9 107.8 . . ? 
C2 N2 H9 107.8 . . ? 
H8 N2 H9 107.2 . . ? 
N2 C3 C4 111.8(13) . . ? 
N2 C3 H10 109.3 . . ? 
C4 C3 H10 109.3 . . ? 
N2 C3 H11 109.3 . . ? 
C4 C3 H11 109.3 . . ? 
H10 C3 H11 107.9 . . ? 
C5 C4 C3 108.0(13) . . ? 
C5 C4 H12 110.1 . . ? 
C3 C4 H12 110.1 . . ? 
C5 C4 H13 110.1 . . ? 
C3 C4 H13 110.1 . . ? 
H12 C4 H13 108.4 . . ? 
C4 C5 N3 109.8(11) . . ? 
C4 C5 H14 109.7 . . ? 
N3 C5 H14 109.7 . . ? 
C4 C5 H15 109.7 . . ? 
N3 C5 H15 109.7 . . ? 
H14 C5 H15 108.2 . . ? 
C5 N3 H16 109.5 . . ? 
C5 N3 H17 109.5 . . ? 
H16 N3 H17 109.5 . . ? 
C5 N3 H18 109.5 . . ? 
H16 N3 H18 109.5 . . ? 
H17 N3 H18 109.5 . . ? 

_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              23.29
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.864
_refine_diff_density_min   -0.927
_refine_diff_density_rms    0.163