# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001

data_raj 

_database_code_CSD	151890


_journal_coden_Cambridge      440

_publ_requested_journal       'New Journal of Chemistry'

loop_
_publ_author_name
'Ayi, Ayi A.'
'Choudhary, Amitava'
'Natarajan, C.'
'Rao, C. N. R.'

_publ_contact_author_name     '	Prof C N R Rao'     
_publ_contact_author_address
;
Prof C N R Rao
Chemistry and Physics of Materials Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur P.O.
Bangalore - 560 064
INDIA
;


_publ_contact_author_email       'raj@jncasr.ac.in'

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C16 H51 N4 O24 P5 Zn4' 
_chemical_formula_weight          1099.94 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'P'  'P'   0.1023   0.0942 
'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' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

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

_cell_length_a                    12.1830(6) 
_cell_length_b                    12.9550(6) 
_cell_length_c                    14.3375(7) 
_cell_angle_alpha                 85.9880(10) 
_cell_angle_beta                  89.0190(10) 
_cell_angle_gamma                 68.2670(10) 
_cell_volume                      2096.8(2) 
_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        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.742 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1124 
_exptl_absorpt_coefficient_mu     2.534 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_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        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8813 
_diffrn_reflns_av_R_equivalents   0.0470 
_diffrn_reflns_av_sigmaI/netI     0.0980 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.42 
_diffrn_reflns_theta_max          23.23 
_reflns_number_total              5891 
_reflns_number_observed           3983 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1119P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5891 
_refine_ls_number_parameters      478 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0971 
_refine_ls_R_factor_obs           0.0661 
_refine_ls_wR_factor_all          0.1870 
_refine_ls_wR_factor_obs          0.1684 
_refine_ls_goodness_of_fit_all    0.978 
_refine_ls_goodness_of_fit_obs    1.088 
_refine_ls_restrained_S_all       0.980 
_refine_ls_restrained_S_obs       1.090 
_refine_ls_shift/esd_max          -0.069 
_refine_ls_shift/esd_mean         0.005 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Zn1 Zn 0.51751(8) 0.33192(8) 0.04936(7) 0.0295(3) Uani 1 d . . 
Zn2 Zn 0.25246(8) 0.11319(8) 0.08951(8) 0.0326(3) Uani 1 d . . 
Zn3 Zn 0.89027(8) 0.26218(8) 0.04059(8) 0.0318(3) Uani 1 d . . 
Zn4 Zn 0.87646(9) 0.50754(8) 0.18006(8) 0.0336(3) Uani 1 d . . 
P1 P 0.6741(2) 0.4695(2) 0.0927(2) 0.0269(5) Uani 1 d . . 
P2 P 0.2617(2) -0.1055(2) -0.0025(2) 0.0305(6) Uani 1 d . . 
P3 P 1.0362(2) 0.2513(2) 0.2142(2) 0.0296(6) Uani 1 d . . 
P4 P 0.4518(2) 0.1597(2) 0.1875(2) 0.0317(6) Uani 1 d . . 
P5 P 0.8824(2) 0.7290(2) 0.0797(2) 0.0326(6) Uani 1 d . . 
O1 O 0.4090(5) 0.4236(5) -0.0432(5) 0.046(2) Uani 1 d . . 
O2 O 0.6110(5) 0.3895(5) 0.1222(4) 0.041(2) Uani 1 d . . 
O3 O 0.6181(5) 0.1982(5) -0.0107(4) 0.038(2) Uani 1 d . . 
O4 O 0.4244(5) 0.2751(5) 0.1391(4) 0.038(2) Uani 1 d . . 
O5 O 0.2355(5) -0.0259(5) 0.0745(4) 0.040(2) Uani 1 d . . 
O6 O 0.2292(5) 0.2161(5) -0.0185(5) 0.044(2) Uani 1 d . . 
O7 O 0.1663(5) 0.1755(5) 0.2022(4) 0.037(2) Uani 1 d . . 
O8 O 0.4172(5) 0.0858(5) 0.1263(4) 0.039(2) Uani 1 d . . 
O9 O 0.7776(5) 0.4124(5) 0.0259(4) 0.036(2) Uani 1 d . . 
O10 O 0.8378(6) 0.1471(6) 0.0039(7) 0.073(3) Uani 1 d . . 
O11 O 1.0208(5) 0.2312(5) -0.0452(5) 0.046(2) Uani 1 d . . 
O12 O 0.9510(5) 0.2049(5) 0.1703(4) 0.038(2) Uani 1 d . . 
O13 O 0.7258(5) 0.4928(5) 0.1809(4) 0.037(2) Uani 1 d . . 
O14 O 0.9205(5) 0.6031(5) 0.0872(4) 0.037(2) Uani 1 d . . 
O15 O 1.0141(5) 0.3690(5) 0.1739(4) 0.036(2) Uani 1 d . . 
O16 O 0.8780(6) 0.5888(6) 0.2919(5) 0.051(2) Uani 1 d . . 
O17 O 0.2624(7) -0.0389(7) -0.0973(5) 0.088(3) Uani 1 d . . 
H50 H 0.1994(7) 0.0140(7) -0.1044(5) 0.133 Uiso 1 calc R . 
O18 O 1.0137(6) 0.2518(5) 0.3221(4) 0.045(2) Uani 1 d . . 
H51 H 0.9452(6) 0.2919(5) 0.3320(4) 0.067 Uiso 1 calc R . 
O19 O 0.5793(5) 0.1054(6) 0.2208(4) 0.043(2) Uani 1 d . . 
H52 H 0.6231(5) 0.0926(6) 0.1755(4) 0.065 Uiso 1 calc R . 
O20 O 0.3727(6) 0.1747(6) 0.2773(4) 0.050(2) Uani 1 d . . 
H53 H 0.3893(6) 0.2145(6) 0.3122(4) 0.075 Uiso 1 calc R . 
O21 O 0.8506(6) 0.7731(5) 0.1801(5) 0.050(2) Uani 1 d . . 
H54 H 0.8277(6) 0.8413(5) 0.1764(5) 0.074 Uiso 1 calc R . 
N1 N 0.4736(22) -0.2415(22) 0.3518(22) 0.277(15) Uani 1 d . . 
C1 C 0.4509(13) -0.1786(16) 0.2609(11) 0.103(6) Uani 1 d . . 
C2 C 0.5705(11) -0.2079(10) 0.2125(9) 0.067(3) Uani 1 d . . 
C3 C 0.5500(7) -0.1461(7) 0.1156(6) 0.031(2) Uani 1 d . . 
N2 N 0.8029(6) 0.5531(7) -0.1199(6) 0.043(2) Uani 1 d . . 
C4 C 0.8105(13) 0.4914(14) -0.2052(14) 0.121(7) Uani 1 d D . 
C5 C 0.7086(18) 0.4641(23) -0.2400(19) 0.746(82) Uani 1 d D . 
C6 C 0.7663(27) 0.4285(23) -0.3362(16) 0.246(17) Uani 1 d D . 
N3 N 0.5123(32) 0.3057(31) 0.4100(22) 0.414(30) Uani 1 d D . 
C7 C 0.5864(19) 0.3764(20) 0.3856(17) 0.150(9) Uani 1 d D . 
C8 C 0.7165(12) 0.3109(11) 0.3586(9) 0.092(5) Uani 1 d D . 
C9 C 0.7259(8) 0.2442(8) 0.2738(6) 0.034(2) Uani 1 d D . 
C12 C 0.9324(18) 0.1217(17) 0.5882(12) 0.142(8) Uani 1 d D . 
C11 C 0.9398(39) 0.0377(22) 0.6723(13) 0.452(41) Uani 1 d D . 
C10 C 0.9653(23) 0.0948(19) 0.7534(14) 0.151(9) Uani 1 d D . 
N4 N 0.9952(7) 0.0425(7) 0.8509(6) 0.042(2) Uani 1 d . . 
O22 O 0.9071(8) 0.4481(7) 0.3956(5) 0.073(2) Uani 1 d . . 
O23 O 0.6222(9) -0.0250(8) 0.3756(7) 0.090(3) Uani 1 d . . 
O24 O 0.7434(10) 0.0571(10) 0.4087(7) 0.112(4) Uani 1 d . . 
C13 C 0.8809(10) 0.5488(10) 0.3742(8) 0.052(3) Uani 1 d . . 
C14 C 0.8522(15) 0.6303(12) 0.4511(10) 0.100(5) Uani 1 d . . 
H41 H 0.8341(15) 0.7045(12) 0.4235(10) 0.150 Uiso 1 calc R . 
H42 H 0.9190(15) 0.6108(12) 0.4924(10) 0.150 Uiso 1 calc R . 
H43 H 0.7853(15) 0.6269(12) 0.4857(10) 0.150 Uiso 1 calc R . 
C15 C 0.6951(13) -0.0054(11) 0.4305(9) 0.071(4) Uani 1 d . . 
C16 C 0.7098(15) -0.0641(12) 0.5285(9) 0.098(5) Uani 1 d . . 
H44 H 0.6643(15) -0.1109(12) 0.5328(9) 0.147 Uiso 1 calc R . 
H45 H 0.6826(15) -0.0094(12) 0.5741(9) 0.147 Uiso 1 calc R . 
H46 H 0.7917(15) -0.1087(12) 0.5400(9) 0.147 Uiso 1 calc R . 

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 
Zn1 0.0181(5) 0.0162(6) 0.0519(7) 0.0010(5) -0.0016(4) -0.0043(4) 
Zn2 0.0223(6) 0.0173(6) 0.0556(7) -0.0019(5) -0.0026(5) -0.0042(4) 
Zn3 0.0214(6) 0.0175(6) 0.0550(7) -0.0010(5) -0.0017(5) -0.0055(4) 
Zn4 0.0239(6) 0.0190(6) 0.0554(7) 0.0015(5) -0.0046(5) -0.0055(4) 
P1 0.0187(11) 0.0164(12) 0.0436(15) 0.0021(10) -0.0039(10) -0.0047(9) 
P2 0.0191(12) 0.0164(12) 0.052(2) -0.0022(11) -0.0006(10) -0.0022(10) 
P3 0.0212(12) 0.0187(13) 0.046(2) 0.0019(10) -0.0020(10) -0.0048(10) 
P4 0.0239(12) 0.0279(14) 0.0424(15) 0.0039(11) -0.0004(10) -0.0097(10) 
P5 0.0239(13) 0.0205(13) 0.050(2) 0.0043(11) 0.0004(11) -0.0060(10) 
O1 0.032(4) 0.022(4) 0.071(5) 0.013(3) -0.010(3) 0.003(3) 
O2 0.039(4) 0.035(4) 0.054(4) 0.002(3) -0.008(3) -0.021(3) 
O3 0.024(3) 0.020(3) 0.061(4) -0.001(3) -0.002(3) 0.002(3) 
O4 0.031(3) 0.019(3) 0.060(4) 0.005(3) 0.003(3) -0.006(3) 
O5 0.043(4) 0.022(4) 0.054(4) -0.006(3) 0.004(3) -0.010(3) 
O6 0.029(4) 0.031(4) 0.067(5) 0.007(3) -0.008(3) -0.008(3) 
O7 0.023(3) 0.019(3) 0.062(4) 0.000(3) 0.000(3) -0.001(3) 
O8 0.023(3) 0.024(4) 0.064(4) -0.003(3) -0.003(3) -0.003(3) 
O9 0.029(3) 0.018(3) 0.051(4) 0.002(3) 0.010(3) 0.000(3) 
O10 0.027(4) 0.032(4) 0.167(8) -0.036(5) -0.003(4) -0.011(3) 
O11 0.029(4) 0.040(4) 0.073(5) -0.005(4) 0.013(3) -0.017(3) 
O12 0.029(3) 0.025(4) 0.059(4) 0.007(3) -0.010(3) -0.011(3) 
O13 0.027(3) 0.032(4) 0.054(4) -0.006(3) -0.001(3) -0.015(3) 
O14 0.039(4) 0.019(3) 0.050(4) 0.001(3) 0.003(3) -0.007(3) 
O15 0.024(3) 0.018(3) 0.058(4) 0.008(3) 0.001(3) -0.003(3) 
O16 0.065(5) 0.038(4) 0.049(5) -0.003(4) -0.008(4) -0.018(4) 
O17 0.068(6) 0.069(6) 0.067(5) 0.033(5) 0.024(4) 0.038(5) 
O18 0.040(4) 0.035(4) 0.052(4) 0.000(3) 0.007(3) -0.006(3) 
O19 0.021(3) 0.050(4) 0.054(4) 0.006(3) -0.007(3) -0.009(3) 
O20 0.055(5) 0.056(5) 0.044(4) -0.005(3) 0.003(3) -0.027(4) 
O21 0.058(5) 0.024(4) 0.059(5) -0.005(3) 0.005(3) -0.008(3) 
N1 0.187(23) 0.221(27) 0.371(36) 0.114(27) 0.085(23) -0.041(19) 
C1 0.073(10) 0.149(17) 0.086(11) 0.037(10) 0.009(8) -0.049(11) 
C2 0.055(8) 0.057(8) 0.077(9) -0.001(7) 0.001(6) -0.008(6) 
C3 0.020(5) 0.026(5) 0.042(6) -0.003(4) -0.001(4) -0.003(4) 
N2 0.029(4) 0.032(5) 0.063(6) 0.002(4) 0.000(4) -0.007(4) 
C4 0.062(10) 0.096(13) 0.178(18) -0.070(13) -0.025(10) 0.013(9) 
C5 0.793(101) 0.442(61) 0.463(61) -0.408(56) -0.532(73) 0.487(70) 
C6 0.333(41) 0.149(25) 0.190(26) -0.039(20) -0.122(26) -0.003(24) 
N3 0.276(40) 0.730(94) 0.277(38) -0.189(49) 0.028(30) -0.209(50) 
C7 0.101(16) 0.179(23) 0.177(20) -0.008(17) 0.048(14) -0.062(15) 
C8 0.054(9) 0.093(12) 0.120(13) 0.026(10) 0.006(8) -0.022(8) 
C9 0.031(5) 0.031(6) 0.038(6) 0.006(4) 0.000(4) -0.011(4) 
C12 0.155(18) 0.143(19) 0.087(13) 0.028(12) -0.029(12) -0.012(14) 
C11 0.556(76) 0.452(67) 0.074(18) 0.091(28) 0.013(29) 0.113(56) 
C10 0.241(27) 0.155(21) 0.095(14) 0.004(14) -0.010(15) -0.119(19) 
N4 0.036(5) 0.037(5) 0.046(5) 0.003(4) -0.007(4) -0.005(4) 
O22 0.114(7) 0.046(6) 0.056(5) -0.005(4) 0.005(5) -0.024(5) 
O23 0.099(7) 0.091(8) 0.096(7) 0.032(6) -0.025(6) -0.061(6) 
O24 0.122(9) 0.129(10) 0.110(8) 0.063(7) -0.045(6) -0.087(8) 
C13 0.063(8) 0.042(7) 0.044(7) -0.010(6) -0.004(5) -0.010(6) 
C14 0.152(15) 0.058(10) 0.078(10) -0.020(8) 0.002(9) -0.021(9) 
C15 0.085(10) 0.057(9) 0.066(9) 0.013(7) -0.003(8) -0.022(8) 
C16 0.135(14) 0.072(11) 0.073(10) 0.019(8) 0.006(9) -0.028(10) 

_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 O1 1.896(6) . ? 
Zn1 O2 1.929(6) . ? 
Zn1 O3 1.961(6) . ? 
Zn1 O4 1.979(6) . ? 
Zn2 O5 1.915(6) . ? 
Zn2 O6 1.925(6) . ? 
Zn2 O7 1.965(6) . ? 
Zn2 O8 1.978(6) . ? 
Zn3 O9 1.921(6) . ? 
Zn3 O11 1.932(6) . ? 
Zn3 O10 1.933(7) . ? 
Zn3 O12 2.000(6) . ? 
Zn4 O13 1.914(6) . ? 
Zn4 O14 1.957(6) . ? 
Zn4 O15 1.957(6) . ? 
Zn4 O16 1.983(7) . ? 
P1 O1 1.516(6) 2_665 ? 
P1 O13 1.520(6) . ? 
P1 O2 1.536(6) . ? 
P1 O9 1.556(6) . ? 
P2 O10 1.498(7) 2_655 ? 
P2 O5 1.513(6) . ? 
P2 O3 1.516(6) 2_655 ? 
P2 O17 1.559(8) . ? 
P3 O15 1.520(6) . ? 
P3 O7 1.539(6) 1_655 ? 
P3 O12 1.540(6) . ? 
P3 O18 1.567(7) . ? 
P4 O8 1.515(7) . ? 
P4 O19 1.518(6) . ? 
P4 O4 1.523(6) . ? 
P4 O20 1.574(7) . ? 
P5 O11 1.516(7) 2_765 ? 
P5 O14 1.517(6) . ? 
P5 O6 1.537(6) 2_665 ? 
P5 O21 1.575(7) . ? 
O1 P1 1.516(6) 2_665 ? 
O3 P2 1.516(6) 2_655 ? 
O6 P5 1.537(6) 2_665 ? 
O7 P3 1.539(6) 1_455 ? 
O10 P2 1.498(7) 2_655 ? 
O11 P5 1.516(7) 2_765 ? 
O16 C13 1.251(12) . ? 
O17 H50 0.82 . ? 
O18 H51 0.82 . ? 
O19 H52 0.82 . ? 
O20 H53 0.82 . ? 
O21 H54 0.82 . ? 
N1 C1 1.46(3) . ? 
C1 C2 1.53(2) . ? 
C2 C3 1.530(15) . ? 
N2 C4 1.49(2) . ? 
C4 C5 1.512(10) . ? 
C5 C6 1.557(10) . ? 
N3 C7 1.528(10) . ? 
C7 C8 1.55(2) . ? 
C8 C9 1.519(9) . ? 
C12 C11 1.547(10) . ? 
C11 C10 1.516(10) . ? 
C10 N4 1.50(2) . ? 
O22 C13 1.240(13) . ? 
O23 C15 1.30(2) . ? 
O24 C15 1.19(2) . ? 
C13 C14 1.53(2) . ? 
C14 H41 0.96 . ? 
C14 H42 0.96 . ? 
C14 H43 0.96 . ? 
C15 C16 1.53(2) . ? 
C16 H44 0.96 . ? 
C16 H45 0.96 . ? 
C16 H46 0.96 . ? 

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 
O1 Zn1 O2 121.3(3) . . ? 
O1 Zn1 O3 106.7(3) . . ? 
O2 Zn1 O3 111.0(3) . . ? 
O1 Zn1 O4 106.2(3) . . ? 
O2 Zn1 O4 106.8(3) . . ? 
O3 Zn1 O4 103.4(3) . . ? 
O5 Zn2 O6 118.2(3) . . ? 
O5 Zn2 O7 108.0(3) . . ? 
O6 Zn2 O7 115.8(3) . . ? 
O5 Zn2 O8 109.6(3) . . ? 
O6 Zn2 O8 102.1(3) . . ? 
O7 Zn2 O8 101.4(3) . . ? 
O9 Zn3 O11 113.8(3) . . ? 
O9 Zn3 O10 116.4(3) . . ? 
O11 Zn3 O10 96.3(3) . . ? 
O9 Zn3 O12 116.6(3) . . ? 
O11 Zn3 O12 109.8(3) . . ? 
O10 Zn3 O12 101.5(3) . . ? 
O13 Zn4 O14 123.3(3) . . ? 
O13 Zn4 O15 115.8(3) . . ? 
O14 Zn4 O15 100.1(2) . . ? 
O13 Zn4 O16 105.3(3) . . ? 
O14 Zn4 O16 98.1(3) . . ? 
O15 Zn4 O16 113.1(3) . . ? 
O1 P1 O13 111.1(4) 2_665 . ? 
O1 P1 O2 111.9(4) 2_665 . ? 
O13 P1 O2 107.1(4) . . ? 
O1 P1 O9 108.6(4) 2_665 . ? 
O13 P1 O9 108.2(4) . . ? 
O2 P1 O9 109.8(4) . . ? 
O10 P2 O5 106.8(4) 2_655 . ? 
O10 P2 O3 113.2(4) 2_655 2_655 ? 
O5 P2 O3 111.7(4) . 2_655 ? 
O10 P2 O17 109.0(5) 2_655 . ? 
O5 P2 O17 108.1(4) . . ? 
O3 P2 O17 107.9(4) 2_655 . ? 
O15 P3 O7 110.6(4) . 1_655 ? 
O15 P3 O12 110.7(3) . . ? 
O7 P3 O12 112.0(3) 1_655 . ? 
O15 P3 O18 109.8(4) . . ? 
O7 P3 O18 106.0(3) 1_655 . ? 
O12 P3 O18 107.5(4) . . ? 
O8 P4 O19 111.9(4) . . ? 
O8 P4 O4 111.2(4) . . ? 
O19 P4 O4 112.7(4) . . ? 
O8 P4 O20 106.8(4) . . ? 
O19 P4 O20 106.6(4) . . ? 
O4 P4 O20 107.2(4) . . ? 
O11 P5 O14 113.4(4) 2_765 . ? 
O11 P5 O6 110.4(4) 2_765 2_665 ? 
O14 P5 O6 111.3(4) . 2_665 ? 
O11 P5 O21 105.4(4) 2_765 . ? 
O14 P5 O21 108.9(4) . . ? 
O6 P5 O21 107.1(4) 2_665 . ? 
P1 O1 Zn1 157.4(5) 2_665 . ? 
P1 O2 Zn1 130.3(4) . . ? 
P2 O3 Zn1 139.4(4) 2_655 . ? 
P4 O4 Zn1 130.9(4) . . ? 
P2 O5 Zn2 135.1(4) . . ? 
P5 O6 Zn2 128.2(4) 2_665 . ? 
P3 O7 Zn2 130.2(4) 1_455 . ? 
P4 O8 Zn2 123.9(4) . . ? 
P1 O9 Zn3 126.7(4) . . ? 
P2 O10 Zn3 146.6(5) 2_655 . ? 
P5 O11 Zn3 142.9(4) 2_765 . ? 
P3 O12 Zn3 118.3(4) . . ? 
P1 O13 Zn4 121.2(4) . . ? 
P5 O14 Zn4 129.1(4) . . ? 
P3 O15 Zn4 131.3(4) . . ? 
C13 O16 Zn4 124.0(7) . . ? 
P2 O17 H50 109.5(3) . . ? 
P3 O18 H51 109.5(2) . . ? 
P4 O19 H52 109.5(3) . . ? 
P4 O20 H53 109.5(3) . . ? 
P5 O21 H54 109.5(3) . . ? 
N1 C1 C2 106.6(14) . . ? 
C1 C2 C3 108.2(10) . . ? 
N2 C4 C5 122.7(14) . . ? 
C4 C5 C6 94.3(17) . . ? 
N3 C7 C8 115.6(23) . . ? 
C9 C8 C7 112.6(13) . . ? 
C10 C11 C12 102.5(17) . . ? 
N4 C10 C11 124.6(15) . . ? 
O22 C13 O16 123.7(10) . . ? 
O22 C13 C14 119.5(11) . . ? 
O16 C13 C14 116.9(11) . . ? 
C13 C14 H41 109.5(7) . . ? 
C13 C14 H42 109.5(7) . . ? 
H41 C14 H42 109.5 . . ? 
C13 C14 H43 109.5(8) . . ? 
H41 C14 H43 109.5 . . ? 
H42 C14 H43 109.5 . . ? 
O24 C15 O23 123.2(12) . . ? 
O24 C15 C16 121.6(15) . . ? 
O23 C15 C16 115.1(13) . . ? 
C15 C16 H44 109.5(9) . . ? 
C15 C16 H45 109.5(8) . . ? 
H44 C16 H45 109.5 . . ? 
C15 C16 H46 109.5(8) . . ? 
H44 C16 H46 109.5 . . ? 
H45 C16 H46 109.5 . . ? 

_refine_diff_density_max    1.533 
_refine_diff_density_min   -1.088 
_refine_diff_density_rms    0.296