# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Xie Ming'
'Rong-Shun Wang'
'Kui-Zhan Shao'
'Zhong-Min Su'
'Shu-Wei Tang'

_publ_contact_author_name        'Rong-Shun Wang'
_publ_contact_author_email       WANGRS@NENU.EDU.CN

_publ_section_title              
;
Ionothermal synthesis of a new open-framework
zinc phosphite NIS-3 with low framework density
;

# Attachment 'CIF.TXT'

#complex NIS-3

data_NIS-3
_database_code_depnum_ccdc_archive 'CCDC 753373'
#TrackingRef 'CIF.TXT'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H26 N4 O12 P4 Zn3'
_chemical_formula_weight         738.36

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           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.2420(14)
_cell_length_b                   14.3670(19)
_cell_length_c                   16.751(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.518(2)
_cell_angle_gamma                90.00
_cell_volume                     2550.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      23.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    3.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5893
_exptl_absorpt_correction_T_max  0.6698
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15167
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.31
_reflns_number_total             5926
_reflns_number_gt                4018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.2000P)^2^+64.4118P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5926
_refine_ls_number_parameters     316
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1023
_refine_ls_wR_factor_ref         0.4019
_refine_ls_wR_factor_gt          0.3799
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
C1 C 1.052(2) 0.6359(16) 0.5969(14) 0.082(7) Uani 1 1 d . . .
H1 H 1.1069 0.6616 0.5723 0.098 Uiso 1 1 calc R . .
C2 C 0.880(2) 0.5922(16) 0.6173(14) 0.073(6) Uani 1 1 d . . .
H2 H 0.7954 0.5797 0.6095 0.088 Uiso 1 1 calc R . .
C3 C 0.975(2) 0.5800(16) 0.6879(13) 0.070(6) Uani 1 1 d . . .
H3 H 0.9702 0.5587 0.7392 0.084 Uiso 1 1 calc R . .
C4 C 0.860(3) 0.649(2) 0.472(2) 0.129(11) Uani 1 1 d U . .
H4A H 0.9206 0.6697 0.4466 0.193 Uiso 1 1 calc R . .
H4B H 0.8004 0.6973 0.4688 0.193 Uiso 1 1 calc R . .
H4C H 0.8173 0.5948 0.4425 0.193 Uiso 1 1 calc R . .
C5 C 1.207(3) 0.6000(16) 0.7354(14) 0.111(11) Uani 1 1 d . . .
H5A H 1.2044 0.6277 0.7877 0.133 Uiso 1 1 calc R . .
H5B H 1.2657 0.6354 0.7163 0.133 Uiso 1 1 calc R . .
C6 C 1.251(2) 0.5005(14) 0.7513(13) 0.074(6) Uani 1 1 d . . .
H6A H 1.3347 0.4989 0.7916 0.111 Uiso 1 1 calc R . .
H6B H 1.2506 0.4726 0.6991 0.111 Uiso 1 1 calc R . .
H6C H 1.1950 0.4664 0.7732 0.111 Uiso 1 1 calc R . .
C7 C 0.696(2) 0.8899(19) 0.4013(13) 0.091(8) Uani 1 1 d . . .
H7 H 0.7730 0.9198 0.4241 0.109 Uiso 1 1 calc R . .
C8 C 0.5148(16) 0.8363(15) 0.3849(15) 0.076(6) Uani 1 1 d . . .
H8 H 0.4421 0.8195 0.3961 0.091 Uiso 1 1 calc R . .
C9 C 0.533(2) 0.8247(15) 0.3117(15) 0.085(7) Uani 1 1 d . . .
H9 H 0.4757 0.8003 0.2623 0.102 Uiso 1 1 calc R . .
C10 C 0.634(2) 0.9032(19) 0.5267(15) 0.089(7) Uani 1 1 d U . .
H10A H 0.5610 0.8859 0.5403 0.134 Uiso 1 1 calc R . .
H10B H 0.6461 0.9694 0.5324 0.134 Uiso 1 1 calc R . .
H10C H 0.7072 0.8724 0.5645 0.134 Uiso 1 1 calc R . .
C11 C 0.721(3) 0.8493(16) 0.2576(15) 0.097(8) Uani 1 1 d . . .
H11A H 0.6679 0.8745 0.2039 0.116 Uiso 1 1 calc R . .
H11B H 0.7974 0.8866 0.2772 0.116 Uiso 1 1 calc R . .
C12 C 0.7543(18) 0.7533(14) 0.2457(13) 0.071(6) Uani 1 1 d . . .
H12A H 0.7975 0.7516 0.2050 0.107 Uiso 1 1 calc R . .
H12B H 0.6789 0.7165 0.2256 0.107 Uiso 1 1 calc R . .
H12C H 0.8083 0.7287 0.2987 0.107 Uiso 1 1 calc R . .
N1 N 0.9245(15) 0.6256(14) 0.5587(12) 0.073(5) Uani 1 1 d . . .
N2 N 1.0810(17) 0.6045(9) 0.6712(10) 0.064(4) Uani 1 1 d . . .
N3 N 0.6178(13) 0.8765(12) 0.4412(9) 0.061(4) Uani 1 1 d . . .
N4 N 0.6514(17) 0.8551(10) 0.3226(10) 0.066(4) Uani 1 1 d . . .
O1 O 0.7891(9) 0.1393(8) 1.0412(7) 0.046(2) Uani 1 1 d . . .
O2 O 0.7994(11) 0.2082(7) 1.1814(6) 0.048(3) Uani 1 1 d . . .
O3 O 0.4906(11) 0.1166(8) 1.0417(7) 0.050(3) Uani 1 1 d . . .
O4 O 0.5887(11) 0.0279(8) 0.9019(7) 0.052(3) Uani 1 1 d . . .
O5 O 0.3859(12) -0.0443(8) 0.8172(7) 0.064(3) Uani 1 1 d . . .
O6 O 0.6850(11) 0.2964(7) 0.8266(7) 0.051(3) Uani 1 1 d . . .
O7 O 0.5565(10) 0.2432(8) 0.9145(7) 0.050(3) Uani 1 1 d . . .
O8 O 0.7051(9) 0.3791(7) 0.9646(7) 0.045(2) Uani 1 1 d . . .
O9 O 0.9037(10) 0.4946(8) 1.0944(7) 0.050(3) Uani 1 1 d . . .
O10 O 0.8745(10) 0.4541(7) 0.8253(7) 0.047(2) Uani 1 1 d . . .
O11 O 0.9978(9) 0.3787(8) 0.9644(6) 0.047(3) Uani 1 1 d . . .
O12 O 0.9346(9) 0.2728(8) 1.1036(7) 0.049(3) Uani 1 1 d . . .
P1 P 0.8668(3) 0.1883(2) 1.1198(2) 0.0331(7) Uani 1 1 d . . .
P2 P 0.5116(4) -0.0612(2) 0.8818(2) 0.0369(8) Uani 1 1 d . . .
P3 P 0.6208(3) 0.3241(2) 0.8896(2) 0.0304(7) Uani 1 1 d . . .
P4 P 1.0045(3) 0.4261(2) 0.8860(2) 0.0306(7) Uani 1 1 d . . .
Zn1 Zn 0.60823(14) 0.12918(11) 0.98016(9) 0.0327(4) Uani 1 1 d . . .
Zn2 Zn 0.74216(14) 0.12539(11) 1.25330(9) 0.0336(4) Uani 1 1 d . . .
Zn3 Zn 0.88234(14) 0.37933(11) 1.02751(9) 0.0330(4) Uani 1 1 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
C1 0.070(13) 0.096(16) 0.069(13) 0.023(12) 0.010(10) -0.039(12)
C2 0.072(13) 0.077(13) 0.074(13) 0.002(11) 0.029(11) -0.026(11)
C3 0.069(12) 0.083(14) 0.062(12) 0.033(10) 0.026(10) 0.024(11)
C4 0.131(14) 0.135(14) 0.121(14) 0.009(9) 0.043(9) -0.010(9)
C5 0.18(3) 0.056(13) 0.051(12) 0.012(10) -0.023(15) -0.027(16)
C6 0.104(17) 0.054(11) 0.081(15) 0.016(9) 0.053(13) 0.025(10)
C7 0.092(16) 0.12(2) 0.054(12) -0.014(12) 0.017(11) -0.067(16)
C8 0.032(8) 0.078(13) 0.090(16) -0.008(12) -0.019(9) -0.020(9)
C9 0.067(13) 0.069(13) 0.079(15) -0.024(11) -0.026(11) -0.017(10)
C10 0.086(10) 0.105(11) 0.075(10) -0.001(8) 0.025(8) -0.016(8)
C11 0.16(3) 0.054(12) 0.082(17) -0.008(11) 0.042(17) -0.014(15)
C12 0.063(12) 0.052(11) 0.086(15) -0.025(10) 0.008(10) -0.014(9)
N1 0.051(9) 0.097(14) 0.072(11) -0.001(9) 0.024(8) -0.010(9)
N2 0.098(12) 0.031(7) 0.060(9) -0.005(6) 0.022(9) -0.020(7)
N3 0.042(7) 0.091(12) 0.041(7) 0.008(7) 0.003(6) -0.019(8)
N4 0.093(12) 0.041(7) 0.049(8) -0.003(6) 0.003(8) -0.014(8)
O1 0.034(5) 0.062(7) 0.042(6) 0.000(5) 0.011(4) 0.004(5)
O2 0.071(7) 0.044(6) 0.038(6) 0.002(4) 0.028(5) -0.010(5)
O3 0.057(7) 0.055(7) 0.045(6) 0.003(5) 0.026(5) -0.007(5)
O4 0.059(7) 0.049(6) 0.058(7) -0.029(5) 0.031(6) -0.034(5)
O5 0.073(8) 0.053(7) 0.049(7) 0.005(5) 0.000(6) -0.027(6)
O6 0.068(7) 0.045(6) 0.055(7) -0.014(5) 0.041(6) -0.014(5)
O7 0.039(5) 0.053(6) 0.054(6) 0.021(5) 0.010(5) -0.009(5)
O8 0.038(5) 0.051(6) 0.042(6) -0.013(5) 0.010(4) -0.008(4)
O9 0.049(6) 0.052(6) 0.054(6) -0.013(5) 0.026(5) -0.016(5)
O10 0.044(6) 0.040(5) 0.049(6) 0.009(5) 0.005(5) 0.004(5)
O11 0.034(5) 0.071(7) 0.036(5) 0.014(5) 0.014(4) -0.001(5)
O12 0.037(5) 0.056(6) 0.048(6) 0.016(5) 0.007(5) -0.015(5)
P1 0.0327(16) 0.0378(18) 0.0263(16) 0.0057(13) 0.0064(13) -0.0037(14)
P2 0.046(2) 0.0374(18) 0.0318(17) -0.0105(14) 0.0183(15) -0.0166(15)
P3 0.0238(14) 0.0343(16) 0.0306(17) 0.0069(13) 0.0058(12) 0.0035(12)
P4 0.0331(16) 0.0338(16) 0.0278(16) -0.0053(12) 0.0140(13) -0.0082(13)
Zn1 0.0362(8) 0.0352(8) 0.0265(8) -0.0036(6) 0.0102(6) -0.0140(6)
Zn2 0.0359(8) 0.0388(9) 0.0254(8) 0.0010(6) 0.0096(6) -0.0020(6)
Zn3 0.0344(8) 0.0369(8) 0.0270(8) 0.0007(6) 0.0094(6) -0.0117(6)

_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
C1 N2 1.26(2) . ?
C1 N1 1.36(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.31(3) . ?
C2 N1 1.33(2) . ?
C2 H2 0.9300 . ?
C3 N2 1.36(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.43(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N2 1.46(3) . ?
C5 C6 1.51(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N3 1.28(3) . ?
C7 N4 1.34(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.32(3) . ?
C8 N3 1.35(2) . ?
C8 H8 0.9300 . ?
C9 N4 1.35(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.43(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.46(3) . ?
C11 N4 1.54(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O1 P1 1.491(11) . ?
O1 Zn1 1.952(10) . ?
O2 P1 1.498(11) . ?
O2 Zn2 1.948(10) . ?
O3 P2 1.515(11) 3_657 ?
O3 Zn1 1.938(10) . ?
O4 P2 1.519(10) . ?
O4 Zn1 1.922(10) . ?
O5 P2 1.485(13) . ?
O5 Zn2 1.920(11) 3_657 ?
O6 P3 1.517(10) . ?
O6 Zn2 1.927(10) 4_565 ?
O7 P3 1.499(10) . ?
O7 Zn1 1.951(10) . ?
O8 P3 1.518(10) . ?
O8 Zn3 1.918(10) . ?
O9 P4 1.498(11) 3_767 ?
O9 Zn3 1.969(11) . ?
O10 P4 1.528(10) . ?
O10 Zn2 1.943(11) 4_565 ?
O11 P4 1.503(10) . ?
O11 Zn3 1.929(10) . ?
O12 P1 1.506(10) . ?
O12 Zn3 1.953(10) . ?
P2 O3 1.515(11) 3_657 ?
P4 O9 1.498(11) 3_767 ?
Zn2 O5 1.920(11) 3_657 ?
Zn2 O6 1.927(10) 4_566 ?
Zn2 O10 1.943(11) 4_566 ?

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
N2 C1 N1 108.2(19) . . ?
N2 C1 H1 125.9 . . ?
N1 C1 H1 125.9 . . ?
C3 C2 N1 108.5(19) . . ?
C3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C2 C3 N2 106.6(17) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.5(19) . . ?
N2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N4 111.3(18) . . ?
N3 C7 H7 124.3 . . ?
N4 C7 H7 124.3 . . ?
C9 C8 N3 109.8(19) . . ?
C9 C8 H8 125.1 . . ?
N3 C8 H8 125.1 . . ?
C8 C9 N4 106.5(16) . . ?
C8 C9 H9 126.7 . . ?
N4 C9 H9 126.7 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N4 111.1(19) . . ?
C12 C11 H11A 109.4 . . ?
N4 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
N4 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 N1 C1 106.7(18) . . ?
C2 N1 C4 130(2) . . ?
C1 N1 C4 123(2) . . ?
C1 N2 C3 109.7(19) . . ?
C1 N2 C5 128(2) . . ?
C3 N2 C5 122.5(19) . . ?
C7 N3 C8 106.0(18) . . ?
C7 N3 C10 126.7(17) . . ?
C8 N3 C10 127.3(19) . . ?
C7 N4 C9 106.1(19) . . ?
C7 N4 C11 127.2(19) . . ?
C9 N4 C11 126.7(18) . . ?
P1 O1 Zn1 134.2(7) . . ?
P1 O2 Zn2 131.1(7) . . ?
P2 O3 Zn1 134.9(7) 3_657 . ?
P2 O4 Zn1 135.7(7) . . ?
P2 O5 Zn2 133.2(8) . 3_657 ?
P3 O6 Zn2 128.9(7) . 4_565 ?
P3 O7 Zn1 136.6(7) . . ?
P3 O8 Zn3 134.6(7) . . ?
P4 O9 Zn3 135.1(6) 3_767 . ?
P4 O10 Zn2 128.4(6) . 4_565 ?
P4 O11 Zn3 135.7(7) . . ?
P1 O12 Zn3 133.6(6) . . ?
O1 P1 O2 114.6(6) . . ?
O1 P1 O12 113.8(6) . . ?
O2 P1 O12 111.9(7) . . ?
O5 P2 O3 114.9(7) . 3_657 ?
O5 P2 O4 110.9(7) . . ?
O3 P2 O4 115.1(6) 3_657 . ?
O7 P3 O8 113.6(6) . . ?
O7 P3 O6 112.0(6) . . ?
O8 P3 O6 113.7(6) . . ?
O9 P4 O11 112.6(6) 3_767 . ?
O9 P4 O10 112.5(6) 3_767 . ?
O11 P4 O10 112.6(6) . . ?
O4 Zn1 O3 110.5(5) . . ?
O4 Zn1 O7 107.8(5) . . ?
O3 Zn1 O7 104.5(5) . . ?
O4 Zn1 O1 106.0(5) . . ?
O3 Zn1 O1 120.3(5) . . ?
O7 Zn1 O1 107.2(5) . . ?
O5 Zn2 O6 113.9(6) 3_657 4_566 ?
O5 Zn2 O10 106.6(5) 3_657 4_566 ?
O6 Zn2 O10 107.2(5) 4_566 4_566 ?
O5 Zn2 O2 108.9(5) 3_657 . ?
O6 Zn2 O2 106.7(5) 4_566 . ?
O10 Zn2 O2 113.6(5) 4_566 . ?
O8 Zn3 O11 117.7(4) . . ?
O8 Zn3 O12 112.9(4) . . ?
O11 Zn3 O12 104.1(5) . . ?
O8 Zn3 O9 102.7(5) . . ?
O11 Zn3 O9 109.8(5) . . ?
O12 Zn3 O9 109.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -1(3) . . . . ?
N3 C8 C9 N4 2(3) . . . . ?
C3 C2 N1 C1 -2(3) . . . . ?
C3 C2 N1 C4 179(3) . . . . ?
N2 C1 N1 C2 4(3) . . . . ?
N2 C1 N1 C4 -176(2) . . . . ?
N1 C1 N2 C3 -5(3) . . . . ?
N1 C1 N2 C5 179(2) . . . . ?
C2 C3 N2 C1 4(3) . . . . ?
C2 C3 N2 C5 180(2) . . . . ?
C6 C5 N2 C1 -111(3) . . . . ?
C6 C5 N2 C3 74(3) . . . . ?
N4 C7 N3 C8 -4(3) . . . . ?
N4 C7 N3 C10 179(2) . . . . ?
C9 C8 N3 C7 1(3) . . . . ?
C9 C8 N3 C10 178(2) . . . . ?
N3 C7 N4 C9 5(3) . . . . ?
N3 C7 N4 C11 -174(2) . . . . ?
C8 C9 N4 C7 -4(3) . . . . ?
C8 C9 N4 C11 175.0(19) . . . . ?
C12 C11 N4 C7 109(3) . . . . ?
C12 C11 N4 C9 -70(3) . . . . ?
Zn1 O1 P1 O2 24.2(12) . . . . ?
Zn1 O1 P1 O12 -106.4(10) . . . . ?
Zn2 O2 P1 O1 70.1(11) . . . . ?
Zn2 O2 P1 O12 -158.3(8) . . . . ?
Zn3 O12 P1 O1 47.8(12) . . . . ?
Zn3 O12 P1 O2 -84.2(11) . . . . ?
Zn2 O5 P2 O3 -62.3(13) 3_657 . . 3_657 ?
Zn2 O5 P2 O4 164.9(9) 3_657 . . . ?
Zn1 O4 P2 O5 88.4(12) . . . . ?
Zn1 O4 P2 O3 -44.2(14) . . . 3_657 ?
Zn1 O7 P3 O8 -60.9(12) . . . . ?
Zn1 O7 P3 O6 69.6(12) . . . . ?
Zn3 O8 P3 O7 96.8(10) . . . . ?
Zn3 O8 P3 O6 -32.9(12) . . . . ?
Zn2 O6 P3 O7 162.5(8) 4_565 . . . ?
Zn2 O6 P3 O8 -67.1(11) 4_565 . . . ?
Zn3 O11 P4 O9 102.7(10) . . . 3_767 ?
Zn3 O11 P4 O10 -25.7(12) . . . . ?
Zn2 O10 P4 O9 158.8(7) 4_565 . . 3_767 ?
Zn2 O10 P4 O11 -72.8(10) 4_565 . . . ?
P2 O4 Zn1 O3 -5.4(13) . . . . ?
P2 O4 Zn1 O7 -119.1(11) . . . . ?
P2 O4 Zn1 O1 126.4(11) . . . . ?
P2 O3 Zn1 O4 81.5(11) 3_657 . . . ?
P2 O3 Zn1 O7 -162.7(9) 3_657 . . . ?
P2 O3 Zn1 O1 -42.4(12) 3_657 . . . ?
P3 O7 Zn1 O4 -101.5(11) . . . . ?
P3 O7 Zn1 O3 140.9(11) . . . . ?
P3 O7 Zn1 O1 12.2(12) . . . . ?
P1 O1 Zn1 O4 -165.8(9) . . . . ?
P1 O1 Zn1 O3 -39.7(12) . . . . ?
P1 O1 Zn1 O7 79.2(10) . . . . ?
P1 O2 Zn2 O5 -64.7(11) . . . 3_657 ?
P1 O2 Zn2 O6 172.0(9) . . . 4_566 ?
P1 O2 Zn2 O10 54.0(10) . . . 4_566 ?
P3 O8 Zn3 O11 46.5(11) . . . . ?
P3 O8 Zn3 O12 -74.8(10) . . . . ?
P3 O8 Zn3 O9 167.3(9) . . . . ?
P4 O11 Zn3 O8 41.0(12) . . . . ?
P4 O11 Zn3 O12 166.8(10) . . . . ?
P4 O11 Zn3 O9 -76.0(11) . . . . ?
P1 O12 Zn3 O8 3.9(12) . . . . ?
P1 O12 Zn3 O11 -124.8(10) . . . . ?
P1 O12 Zn3 O9 117.8(10) . . . . ?
P4 O9 Zn3 O8 -134.1(10) 3_767 . . . ?
P4 O9 Zn3 O11 -8.1(12) 3_767 . . . ?
P4 O9 Zn3 O12 105.7(10) 3_767 . . . ?

_diffrn_measured_fraction_theta_max 0.932
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.186


# Attachment 'CIF.txt'

#complex NIS-3

data_NIS-3
_database_code_depnum_ccdc_archive 'CCDC 763311'
#TrackingRef 'CIF.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H26 N4 O12 P4 Zn3'
_chemical_formula_weight         738.36

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           monoclinic
_symmetry_space_group_name_H-M   p21/c

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

_cell_length_a                   11.2240(15)
_cell_length_b                   14.3540(19)
_cell_length_c                   16.709(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.330(2)
_cell_angle_gamma                90.00
_cell_volume                     2540.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    256
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      23.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    3.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_T_max  0.7250
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15146
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.30
_reflns_number_total             5959
_reflns_number_gt                3674
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0762P)^2^+11.4818P] 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_number_reflns         5959
_refine_ls_number_parameters     332
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1968
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.086
_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
C1 C 0.4478(11) 0.1319(9) 0.4069(7) 0.077(4) Uani 1 1 d . . .
H1 H 0.3930 0.1542 0.4338 0.093 Uiso 1 1 calc R . .
N3 N 0.8823(7) 0.3759(6) 0.5603(5) 0.058(2) Uani 1 1 d . . .
Zn1 Zn 0.10697(8) 0.12978(6) 0.48096(5) 0.0292(2) Uani 1 1 d . . .
Zn2 Zn 0.24048(8) 0.12561(6) 0.75377(6) 0.0302(2) Uani 1 1 d . . .
Zn3 Zn 0.38156(8) 0.12020(6) 1.02821(6) 0.0308(2) Uani 1 1 d . . .
P3 P 0.50321(18) 0.07412(13) 0.88591(12) 0.0272(4) Uani 1 1 d . . .
P4 P 0.12021(16) 0.17468(13) 0.89119(12) 0.0264(4) Uani 1 1 d . . .
P1 P -0.01298(19) 0.06002(14) 0.61895(13) 0.0314(5) Uani 1 1 d . . .
P2 P 0.36564(18) 0.18889(14) 0.62076(13) 0.0302(4) Uani 1 1 d . . .
O10 O 0.1835(5) 0.2033(4) 0.8282(4) 0.0440(14) Uani 1 1 d . . .
O8 O 0.4980(5) 0.1222(4) 0.9651(4) 0.0428(14) Uani 1 1 d . . .
O4 O 0.2877(5) 0.1398(4) 0.5419(4) 0.0429(14) Uani 1 1 d . . .
O11 O 0.0540(5) 0.2553(4) 0.9161(4) 0.0432(15) Uani 1 1 d . . .
O7 O 0.3746(5) 0.0473(4) 0.8249(4) 0.0389(13) Uani 1 1 d . . .
O1 O -0.0096(5) 0.1144(4) 0.5426(4) 0.0432(14) Uani 1 1 d . . .
O2 O -0.0905(5) -0.0284(4) 0.5979(4) 0.0432(15) Uani 1 1 d . . .
O12 O 0.2040(5) 0.1193(4) 0.9654(4) 0.0408(14) Uani 1 1 d . . .
O6 O 0.2967(6) 0.2083(4) 0.6822(4) 0.0454(15) Uani 1 1 d . . .
O5 O 0.4310(5) 0.2744(4) 0.6033(4) 0.0498(16) Uani 1 1 d . . .
O3 O 0.1135(6) 0.0427(4) 0.6836(4) 0.0547(17) Uani 1 1 d . . .
N1 N 0.5729(8) 0.1237(7) 0.4419(6) 0.067(3) Uani 1 1 d . . .
N2 N 0.4157(9) 0.1033(5) 0.3285(5) 0.055(2) Uani 1 1 d . . .
C2 C 0.6166(12) 0.0896(8) 0.3824(8) 0.072(3) Uani 1 1 d . . .
H2 H 0.7007 0.0758 0.3900 0.086 Uiso 1 1 calc R . .
C5 C 0.2876(13) 0.0993(8) 0.2682(8) 0.092(5) Uani 1 1 d . . .
H5A H 0.2843 0.1318 0.2166 0.111 Uiso 1 1 calc R . .
H5B H 0.2303 0.1302 0.2921 0.111 Uiso 1 1 calc R . .
C3 C 0.5217(12) 0.0786(8) 0.3112(8) 0.074(3) Uani 1 1 d . . .
H3 H 0.5262 0.0581 0.2595 0.089 Uiso 1 1 calc R . .
C4 C 0.6476(15) 0.1478(13) 0.5293(9) 0.130(6) Uani 1 1 d U . .
H4A H 0.7351 0.1350 0.5387 0.194 Uiso 1 1 calc R . .
H4B H 0.6194 0.1115 0.5679 0.194 Uiso 1 1 calc R . .
H4C H 0.6373 0.2129 0.5388 0.194 Uiso 1 1 calc R . .
C6 C 0.2474(10) 0.0017(8) 0.2480(7) 0.069(3) Uani 1 1 d . . .
H6A H 0.1628 0.0004 0.2087 0.104 Uiso 1 1 calc R . .
H6B H 0.2502 -0.0303 0.2990 0.104 Uiso 1 1 calc R . .
H6C H 0.3031 -0.0284 0.2232 0.104 Uiso 1 1 calc R . .
O9 O 0.5940(5) -0.0055(4) 0.9045(4) 0.0468(15) Uani 1 1 d . . .
N4 N 0.8454(9) 0.3548(5) 0.6786(5) 0.056(2) Uani 1 1 d . . .
C7 C 0.8011(10) 0.3877(8) 0.6005(7) 0.071(3) Uani 1 1 d . . .
H7 H 0.7224 0.4157 0.5771 0.085 Uiso 1 1 calc R . .
C8 C 0.9863(9) 0.3366(7) 0.6166(9) 0.069(3) Uani 1 1 d . . .
H8 H 1.0601 0.3213 0.6058 0.083 Uiso 1 1 calc R . .
C9 C 0.9660(10) 0.3233(8) 0.6894(8) 0.071(3) Uani 1 1 d . . .
H9 H 1.0223 0.2976 0.7385 0.085 Uiso 1 1 calc R . .
C11 C 0.7788(14) 0.3499(8) 0.7407(7) 0.083(4) Uani 1 1 d . . .
H11A H 0.7020 0.3865 0.7206 0.099 Uiso 1 1 calc R . .
H11B H 0.8317 0.3765 0.7940 0.099 Uiso 1 1 calc R . .
C10 C 0.8673(12) 0.4031(12) 0.4738(7) 0.102(5) Uani 1 1 d U . .
H10A H 0.9413 0.3857 0.4606 0.153 Uiso 1 1 calc R . .
H10B H 0.8558 0.4694 0.4681 0.153 Uiso 1 1 calc R . .
H10C H 0.7948 0.3724 0.4355 0.153 Uiso 1 1 calc R . .
C12 C 0.7467(9) 0.2526(7) 0.7550(7) 0.065(3) Uani 1 1 d . . .
H12A H 0.7033 0.2517 0.7957 0.097 Uiso 1 1 calc R . .
H12B H 0.8228 0.2165 0.7759 0.097 Uiso 1 1 calc R . .
H12C H 0.6933 0.2264 0.7025 0.097 Uiso 1 1 calc R . .
H4P H 0.034(7) 0.112(5) 0.847(5) 0.04(2) Uiso 1 1 d . . .
H2P H 0.458(6) 0.139(4) 0.654(4) 0.013(16) Uiso 1 1 d . . .
H1P H -0.061(7) 0.134(5) 0.662(5) 0.04(2) Uiso 1 1 d . . .
H3P H 0.539(7) 0.140(6) 0.852(5) 0.05(2) Uiso 1 1 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
C1 0.071(7) 0.107(10) 0.054(7) -0.015(7) 0.020(6) 0.037(7)
N3 0.038(4) 0.082(6) 0.053(5) -0.007(5) 0.012(4) 0.017(4)
Zn1 0.0299(4) 0.0320(5) 0.0261(5) -0.0006(4) 0.0099(4) -0.0091(4)
Zn2 0.0311(4) 0.0352(5) 0.0243(4) 0.0023(4) 0.0092(3) 0.0007(4)
Zn3 0.0305(4) 0.0352(5) 0.0264(5) -0.0010(4) 0.0093(4) 0.0116(4)
P3 0.0281(9) 0.0299(10) 0.0262(10) 0.0049(8) 0.0124(8) 0.0073(7)
P4 0.0225(9) 0.0285(9) 0.0268(10) -0.0038(8) 0.0062(8) 0.0007(7)
P1 0.0350(11) 0.0324(10) 0.0294(11) -0.0059(9) 0.0143(9) -0.0095(8)
P2 0.0296(9) 0.0330(10) 0.0265(10) 0.0057(8) 0.0074(8) -0.0033(8)
O10 0.056(4) 0.043(3) 0.044(4) 0.008(3) 0.032(3) 0.013(3)
O8 0.035(3) 0.062(4) 0.034(3) -0.019(3) 0.016(3) -0.004(3)
O4 0.028(3) 0.062(4) 0.038(3) -0.004(3) 0.010(3) 0.003(3)
O11 0.033(3) 0.044(3) 0.053(4) -0.015(3) 0.014(3) 0.009(2)
O7 0.034(3) 0.036(3) 0.039(3) -0.004(3) 0.002(3) 0.003(2)
O1 0.044(3) 0.052(4) 0.041(3) 0.008(3) 0.023(3) -0.004(3)
O2 0.048(3) 0.046(3) 0.043(3) -0.018(3) 0.024(3) -0.025(3)
O12 0.034(3) 0.048(3) 0.037(3) 0.018(3) 0.008(3) 0.010(3)
O6 0.063(4) 0.042(3) 0.038(3) -0.002(3) 0.027(3) -0.010(3)
O5 0.035(3) 0.060(4) 0.050(4) 0.019(3) 0.007(3) -0.015(3)
O3 0.057(4) 0.044(3) 0.047(4) 0.007(3) -0.006(3) -0.015(3)
N1 0.047(5) 0.093(7) 0.063(6) 0.010(5) 0.019(5) 0.016(5)
N2 0.079(6) 0.037(4) 0.048(5) 0.000(4) 0.016(5) 0.016(4)
C2 0.086(8) 0.065(7) 0.082(9) -0.001(7) 0.052(8) 0.022(6)
C5 0.129(11) 0.042(6) 0.067(8) -0.002(6) -0.019(8) 0.018(7)
C3 0.094(9) 0.078(8) 0.065(8) -0.030(7) 0.047(8) -0.015(7)
C4 0.115(11) 0.194(15) 0.060(8) -0.021(10) 0.001(8) 0.039(10)
C6 0.089(8) 0.055(6) 0.078(8) -0.013(6) 0.048(7) -0.020(6)
O9 0.045(3) 0.049(3) 0.050(4) 0.017(3) 0.021(3) 0.022(3)
N4 0.081(6) 0.034(4) 0.042(5) 0.001(3) 0.008(5) 0.007(4)
C7 0.065(7) 0.090(8) 0.051(6) 0.003(6) 0.011(6) 0.044(6)
C8 0.039(5) 0.056(6) 0.102(10) 0.012(7) 0.010(6) 0.019(5)
C9 0.053(6) 0.062(7) 0.077(9) 0.019(6) -0.008(6) 0.007(5)
C11 0.144(12) 0.046(6) 0.063(8) 0.000(5) 0.041(8) 0.001(7)
C10 0.087(8) 0.178(13) 0.046(6) 0.000(8) 0.029(7) 0.031(9)
C12 0.058(6) 0.043(5) 0.085(8) 0.001(5) 0.010(6) -0.001(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
C1 N2 1.305(13) . ?
C1 N1 1.336(13) . ?
C1 H1 0.9300 . ?
N3 C7 1.311(13) . ?
N3 C8 1.356(12) . ?
N3 C10 1.453(14) . ?
Zn1 O1 1.927(5) . ?
Zn1 O2 1.930(5) 3_556 ?
Zn1 O4 1.951(5) . ?
Zn1 O11 1.955(6) 4_565 ?
Zn2 O3 1.928(6) . ?
Zn2 O10 1.930(5) . ?
Zn2 O6 1.933(5) . ?
Zn2 O7 1.939(5) . ?
Zn3 O12 1.921(5) . ?
Zn3 O5 1.926(6) 4_566 ?
Zn3 O8 1.932(5) . ?
Zn3 O9 1.961(6) 3_657 ?
P3 O9 1.494(5) . ?
P3 O8 1.510(5) . ?
P3 O7 1.516(5) . ?
P3 H3P 1.24(8) . ?
P4 O11 1.506(5) . ?
P4 O10 1.510(6) . ?
P4 O12 1.510(5) . ?
P4 H4P 1.35(7) . ?
P1 O3 1.493(6) . ?
P1 O1 1.507(6) . ?
P1 O2 1.512(5) . ?
P1 H1P 1.47(7) . ?
P2 O4 1.495(6) . ?
P2 O6 1.502(6) . ?
P2 O5 1.507(6) . ?
P2 H2P 1.23(6) . ?
O11 Zn1 1.955(6) 4_566 ?
O2 Zn1 1.930(5) 3_556 ?
O5 Zn3 1.926(6) 4_565 ?
N1 C2 1.340(13) . ?
N1 C4 1.465(16) . ?
N2 C3 1.361(13) . ?
N2 C5 1.458(14) . ?
C2 C3 1.317(16) . ?
C2 H2 0.9300 . ?
C5 C6 1.476(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O9 Zn3 1.961(6) 3_657 ?
N4 C7 1.320(13) . ?
N4 C9 1.382(13) . ?
N4 C11 1.468(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.323(16) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.481(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
N2 C1 N1 108.2(10) . . ?
N2 C1 H1 125.9 . . ?
N1 C1 H1 125.9 . . ?
C7 N3 C8 106.5(9) . . ?
C7 N3 C10 127.2(9) . . ?
C8 N3 C10 126.3(10) . . ?
O1 Zn1 O2 110.5(2) . 3_556 ?
O1 Zn1 O4 120.1(2) . . ?
O2 Zn1 O4 105.1(2) 3_556 . ?
O1 Zn1 O11 104.9(2) . 4_565 ?
O2 Zn1 O11 108.4(3) 3_556 4_565 ?
O4 Zn1 O11 107.4(2) . 4_565 ?
O3 Zn2 O10 114.4(3) . . ?
O3 Zn2 O6 109.2(3) . . ?
O10 Zn2 O6 106.8(2) . . ?
O3 Zn2 O7 106.4(2) . . ?
O10 Zn2 O7 107.2(2) . . ?
O6 Zn2 O7 112.9(2) . . ?
O12 Zn3 O5 112.6(2) . 4_566 ?
O12 Zn3 O8 117.9(2) . . ?
O5 Zn3 O8 104.1(3) 4_566 . ?
O12 Zn3 O9 103.3(2) . 3_657 ?
O5 Zn3 O9 109.2(3) 4_566 3_657 ?
O8 Zn3 O9 109.5(2) . 3_657 ?
O9 P3 O8 112.9(4) . . ?
O9 P3 O7 112.2(3) . . ?
O8 P3 O7 113.7(3) . . ?
O9 P3 H3P 112(4) . . ?
O8 P3 H3P 99(4) . . ?
O7 P3 H3P 106(4) . . ?
O11 P4 O10 111.9(3) . . ?
O11 P4 O12 114.0(3) . . ?
O10 P4 O12 114.0(3) . . ?
O11 P4 H4P 109(3) . . ?
O10 P4 H4P 103(3) . . ?
O12 P4 H4P 104(3) . . ?
O3 P1 O1 114.5(3) . . ?
O3 P1 O2 111.4(3) . . ?
O1 P1 O2 114.3(3) . . ?
O3 P1 H1P 100(3) . . ?
O1 P1 H1P 99(3) . . ?
O2 P1 H1P 116(3) . . ?
O4 P2 O6 114.0(3) . . ?
O4 P2 O5 113.2(4) . . ?
O6 P2 O5 112.0(4) . . ?
O4 P2 H2P 106(3) . . ?
O6 P2 H2P 110(3) . . ?
O5 P2 H2P 100(3) . . ?
P4 O10 Zn2 128.6(4) . . ?
P3 O8 Zn3 134.5(3) . . ?
P2 O4 Zn1 134.3(3) . . ?
P4 O11 Zn1 135.6(3) . 4_566 ?
P3 O7 Zn2 129.7(3) . . ?
P1 O1 Zn1 136.4(4) . . ?
P1 O2 Zn1 135.2(3) . 3_556 ?
P4 O12 Zn3 134.1(3) . . ?
P2 O6 Zn2 131.0(4) . . ?
P2 O5 Zn3 135.4(4) . 4_565 ?
P1 O3 Zn2 132.2(4) . . ?
C1 N1 C2 107.3(10) . . ?
C1 N1 C4 126.0(11) . . ?
C2 N1 C4 126.7(11) . . ?
C1 N2 C3 109.0(10) . . ?
C1 N2 C5 126.0(10) . . ?
C3 N2 C5 125.1(10) . . ?
C3 C2 N1 109.2(10) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
N2 C5 C6 110.6(9) . . ?
N2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C2 C3 N2 106.3(10) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 O9 Zn3 135.9(4) . 3_657 ?
C7 N4 C9 106.2(10) . . ?
C7 N4 C11 127.1(10) . . ?
C9 N4 C11 126.7(10) . . ?
N3 C7 N4 111.2(9) . . ?
N3 C7 H7 124.4 . . ?
N4 C7 H7 124.4 . . ?
C9 C8 N3 109.1(10) . . ?
C9 C8 H8 125.4 . . ?
N3 C8 H8 125.4 . . ?
C8 C9 N4 107.0(10) . . ?
C8 C9 H9 126.5 . . ?
N4 C9 H9 126.5 . . ?
N4 C11 C12 111.5(9) . . ?
N4 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N4 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 P4 O10 Zn2 -161.8(4) . . . . ?
O12 P4 O10 Zn2 67.0(5) . . . . ?
O3 Zn2 O10 P4 53.2(5) . . . . ?
O6 Zn2 O10 P4 174.2(4) . . . . ?
O7 Zn2 O10 P4 -64.5(5) . . . . ?
O9 P3 O8 Zn3 -102.3(5) . . . . ?
O7 P3 O8 Zn3 26.9(6) . . . . ?
O12 Zn3 O8 P3 -41.0(6) . . . . ?
O5 Zn3 O8 P3 -166.5(5) 4_566 . . . ?
O9 Zn3 O8 P3 76.7(6) 3_657 . . . ?
O6 P2 O4 Zn1 24.2(6) . . . . ?
O5 P2 O4 Zn1 -105.3(5) . . . . ?
O1 Zn1 O4 P2 -41.1(6) . . . . ?
O2 Zn1 O4 P2 -166.2(5) 3_556 . . . ?
O11 Zn1 O4 P2 78.5(6) 4_565 . . . ?
O10 P4 O11 Zn1 -68.6(6) . . . 4_566 ?
O12 P4 O11 Zn1 62.7(6) . . . 4_566 ?
O9 P3 O7 Zn2 -159.6(4) . . . . ?
O8 P3 O7 Zn2 70.8(5) . . . . ?
O3 Zn2 O7 P3 173.4(4) . . . . ?
O10 Zn2 O7 P3 -63.8(5) . . . . ?
O6 Zn2 O7 P3 53.6(5) . . . . ?
O3 P1 O1 Zn1 29.8(7) . . . . ?
O2 P1 O1 Zn1 -100.4(6) . . . . ?
O2 Zn1 O1 P1 82.0(6) 3_556 . . . ?
O4 Zn1 O1 P1 -40.6(6) . . . . ?
O11 Zn1 O1 P1 -161.4(5) 4_565 . . . ?
O3 P1 O2 Zn1 -86.7(6) . . . 3_556 ?
O1 P1 O2 Zn1 44.9(7) . . . 3_556 ?
O11 P4 O12 Zn3 -96.8(5) . . . . ?
O10 P4 O12 Zn3 33.4(6) . . . . ?
O5 Zn3 O12 P4 74.3(6) 4_566 . . . ?
O8 Zn3 O12 P4 -47.0(6) . . . . ?
O9 Zn3 O12 P4 -167.9(5) 3_657 . . . ?
O4 P2 O6 Zn2 70.9(6) . . . . ?
O5 P2 O6 Zn2 -159.0(4) . . . . ?
O3 Zn2 O6 P2 -64.9(6) . . . . ?
O10 Zn2 O6 P2 170.9(5) . . . . ?
O7 Zn2 O6 P2 53.3(5) . . . . ?
O4 P2 O5 Zn3 46.7(7) . . . 4_565 ?
O6 P2 O5 Zn3 -83.9(6) . . . 4_565 ?
O1 P1 O3 Zn2 63.2(7) . . . . ?
O2 P1 O3 Zn2 -165.2(5) . . . . ?
O10 Zn2 O3 P1 59.1(6) . . . . ?
O6 Zn2 O3 P1 -60.5(6) . . . . ?
O7 Zn2 O3 P1 177.3(5) . . . . ?
N2 C1 N1 C2 0.3(14) . . . . ?
N2 C1 N1 C4 -179.8(13) . . . . ?
N1 C1 N2 C3 -1.8(14) . . . . ?
N1 C1 N2 C5 178.9(10) . . . . ?
C1 N1 C2 C3 1.3(14) . . . . ?
C4 N1 C2 C3 -178.5(13) . . . . ?
C1 N2 C5 C6 -111.9(13) . . . . ?
C3 N2 C5 C6 68.9(15) . . . . ?
N1 C2 C3 N2 -2.4(14) . . . . ?
C1 N2 C3 C2 2.6(14) . . . . ?
C5 N2 C3 C2 -178.1(10) . . . . ?
O8 P3 O9 Zn3 55.9(7) . . . 3_657 ?
O7 P3 O9 Zn3 -74.1(6) . . . 3_657 ?
C8 N3 C7 N4 -2.4(14) . . . . ?
C10 N3 C7 N4 -179.9(12) . . . . ?
C9 N4 C7 N3 2.6(13) . . . . ?
C11 N4 C7 N3 -175.7(10) . . . . ?
C7 N3 C8 C9 1.3(14) . . . . ?
C10 N3 C8 C9 178.8(12) . . . . ?
N3 C8 C9 N4 0.3(13) . . . . ?
C7 N4 C9 C8 -1.7(13) . . . . ?
C11 N4 C9 C8 176.6(10) . . . . ?
C7 N4 C11 C12 109.1(13) . . . . ?
C9 N4 C11 C12 -68.8(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.567
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.130