Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Jinxiang Dong'
_publ_contact_author_email       DONGJINXIANGWORK@HOTMAIL.COM

_publ_section_title              
;
Ionothermal Synthesis, Structure and Characterization
of Three-dimensional Zinc phosphates
;
loop_
_publ_author_name
'Jinxiang Dong'
'Peter J. Byrne'
'Ying Kong'
'Zhuojia Lin'
'Lei Liu'
'Russell E Morris'
'Timothy J Prior'
;
J.E.Warren
;
'David S Wragg'
'Hongyan Zhang'

# Attachment 'combined_cif.cif'

data_oxygen
_database_code_depnum_ccdc_archive 'CCDC 703454'

_publ_section_acknowledgements   
;
(type here to add acknowledgements)
;
#Added by publCIF

_publ_section_references         
;
(type here to add)
;
#Added by publCIF

_cell_measurement_pressure       ?
#Added by publCIF

_symmetry_space_group_name_hall  ?
#Added by publCIF

_publ_section_exptl_prep         
;
(type here to add preparation details)
;
#Added by publCIF

_publ_section_comment            
;
(type here to add)
;

_publ_section_abstract           
;
(type here to add)
;
#Added by publCIF

_audit_update_record             
;
2008-07-17 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ZnPO-EU2
_chemical_melting_point          ?
_chemical_formula_moiety         '2(O20 P5 Zn5), 9(C H6 N), H2 O'
_chemical_formula_sum            'C9 H56 F0 N9 O41 P10 Zn10'
_chemical_formula_weight         1910.03

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'
F F 0.0171 0.0103 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pnn2

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

_cell_length_a                   13.293(3)
_cell_length_b                   13.782(3)
_cell_length_c                   14.011(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2567.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(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    2.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1902
_exptl_absorpt_coefficient_mu    9.021
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.84620
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         SRS
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18325
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.97
_diffrn_reflns_theta_max         33.19
_reflns_number_total             5416
_reflns_number_gt                5193
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Platon (Spek 2008)'

_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^)+(0.0407P)^2^+9.1084P] 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   0.336(14)
_refine_ls_number_reflns         5416
_refine_ls_number_parameters     336
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.003

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 1.1359(5) 0.2067(6) 0.6280(7) 0.0216(7) Uani 1 1 d . . .
H1A H 1.1109 0.2183 0.6912 0.032 Uiso 1 1 calc R . .
H1B H 1.0871 0.2279 0.5820 0.032 Uiso 1 1 calc R . .
H1C H 1.1975 0.2419 0.6189 0.032 Uiso 1 1 calc R . .
N1 N 1.1549(8) 0.1017(8) 0.6153(10) 0.078(4) Uani 1 1 d . . .
H1D H 1.1839 0.0781 0.6676 0.117 Uiso 1 1 calc R . .
H1E H 1.1953 0.0927 0.5655 0.117 Uiso 1 1 calc R . .
H1F H 1.0968 0.0712 0.6053 0.117 Uiso 1 1 calc R . .
C2 C 1.1331(5) 0.3097(6) 0.1161(7) 0.0216(7) Uani 1 1 d . . .
H2A H 1.1874 0.2830 0.0793 0.032 Uiso 1 1 calc R . .
H2B H 1.0701 0.2892 0.0893 0.032 Uiso 1 1 calc R . .
H2C H 1.1380 0.2873 0.1808 0.032 Uiso 1 1 calc R . .
N2 N 1.1388(7) 0.4125(9) 0.1144(9) 0.078(4) Uani 1 1 d . . .
H2D H 1.0876 0.4373 0.1472 0.116 Uiso 1 1 calc R . .
H2E H 1.1359 0.4332 0.0543 0.116 Uiso 1 1 calc R . .
H2F H 1.1965 0.4316 0.1406 0.116 Uiso 1 1 calc R . .
C3 C 1.0000 0.0000 -0.2501(7) 0.0216(7) Uani 1 2 d S . .
H3A H 1.0124 -0.0646 -0.2729 0.032 Uiso 0.50 1 calc PR . .
H3B H 1.0518 0.0427 -0.2729 0.032 Uiso 0.50 1 calc PR . .
H3C H 0.9358 0.0219 -0.2729 0.032 Uiso 0.50 1 calc PR . .
N3 N 1.0000 0.0000 -0.1389(9) 0.026(3) Uani 1 2 d S . .
H3D H 1.0394 0.0476 -0.1177 0.039 Uiso 0.50 1 calc PR . .
H3E H 1.0230 -0.0567 -0.1177 0.039 Uiso 0.50 1 calc PR . .
H3F H 0.9376 0.0091 -0.1177 0.039 Uiso 0.50 1 calc PR . .
C4 C 1.0000 0.5000 0.4978(7) 0.0216(7) Uani 1 2 d S . .
H4A H 1.0375 0.5548 0.5206 0.032 Uiso 0.50 1 calc PR . .
H4B H 1.0305 0.4413 0.5206 0.032 Uiso 0.50 1 calc PR . .
H4C H 0.9320 0.5039 0.5206 0.032 Uiso 0.50 1 calc PR . .
N4 N 1.0000 0.5000 0.3885(8) 0.0166(19) Uani 1 2 d S . .
H4D H 1.0301 0.5535 0.3673 0.025 Uiso 0.50 1 calc PR . .
H4E H 0.9369 0.4984 0.3673 0.025 Uiso 0.50 1 calc PR . .
H4F H 1.0330 0.4481 0.3673 0.025 Uiso 0.50 1 calc PR . .
C5 C 0.8778(5) -0.0346(6) 0.1073(5) 0.0216(7) Uani 1 1 d . . .
H5A H 0.9103 0.0262 0.1205 0.032 Uiso 1 1 calc R . .
H5B H 0.8955 -0.0558 0.0442 0.032 Uiso 1 1 calc R . .
H5C H 0.8993 -0.0821 0.1530 0.032 Uiso 1 1 calc R . .
N5 N 0.7668(5) -0.0221(5) 0.1136(6) 0.0234(14) Uani 1 1 d . . .
H5D H 0.7503 -0.0037 0.1725 0.035 Uiso 1 1 calc R . .
H5E H 0.7367 -0.0780 0.1000 0.035 Uiso 1 1 calc R . .
H5F H 0.7471 0.0230 0.0722 0.035 Uiso 1 1 calc R . .
C6 C 1.0000 0.5000 -0.2607(7) 0.0216(7) Uani 1 2 d S . .
H6A H 0.9691 0.5585 -0.2836 0.032 Uiso 0.50 1 calc PR . .
H6B H 0.9629 0.4449 -0.2836 0.032 Uiso 0.50 1 calc PR . .
H6C H 1.0680 0.4966 -0.2836 0.032 Uiso 0.50 1 calc PR . .
N6 N 1.0000 0.5000 -0.1564(7) 0.0130(18) Uani 1 2 d S . .
H6D H 1.0631 0.5019 -0.1352 0.020 Uiso 0.50 1 calc PR . .
H6E H 0.9702 0.4463 -0.1352 0.020 Uiso 0.50 1 calc PR . .
H6F H 0.9667 0.5517 -0.1352 0.020 Uiso 0.50 1 calc PR . .
O1W O 1.0000 0.0000 0.3720(17) 0.092(7) Uani 1 2 d S . .
H1W H 1.046(10) -0.045(10) 0.405(11) 0.110 Uiso 1 1 d . . .
Zn1 Zn 0.87192(5) 0.22297(6) -0.25563(5) 0.00516(17) Uani 1 1 d . . .
Zn2 Zn 0.77510(5) 0.36877(5) 0.38723(5) 0.00484(17) Uani 1 1 d . . .
Zn3 Zn 0.87334(6) 0.26037(5) -0.00548(6) 0.00549(17) Uani 1 1 d . . .
Zn4 Zn 0.75807(5) 0.12583(5) 0.34983(6) 0.00519(17) Uani 1 1 d . . .
Zn5 Zn 1.06587(4) 0.24041(6) 0.36732(8) 0.00748(15) Uani 1 1 d . . .
P1 P 0.74084(11) 0.10788(12) -0.10896(13) 0.0047(3) Uani 1 1 d . . .
P2 P 0.88717(13) 0.21841(12) 0.51427(12) 0.0044(3) Uani 1 1 d . . .
P3 P 0.75748(12) 0.38909(11) -0.15673(13) 0.0036(3) Uani 1 1 d . . .
P4 P 0.89209(14) 0.26207(13) 0.22598(13) 0.0073(4) Uani 1 1 d . . .
P5 P 1.06931(9) 0.24161(12) -0.12916(18) 0.0040(3) Uani 1 1 d . . .
O1 O 0.8597(3) 0.1351(3) 0.4471(3) 0.0096(6) Uani 1 1 d . . .
O2 O 0.8802(3) 0.3489(4) 0.2946(3) 0.0098(7) Uani 1 1 d . . .
O3 O 0.7756(4) 0.5032(3) 0.4250(4) 0.0135(11) Uani 1 1 d . . .
O4 O 0.6413(3) 0.3415(3) 0.3456(4) 0.0101(10) Uani 1 1 d . . .
O5 O 0.7385(3) -0.0053(3) 0.3083(4) 0.0082(10) Uani 1 1 d . . .
O6 O 1.1543(3) 0.1298(3) 0.3884(4) 0.0088(10) Uani 1 1 d . . .
O7 O 0.7638(3) 0.1685(3) -0.0186(4) 0.0092(10) Uani 1 1 d . . .
O8 O 1.0030(3) 0.2086(4) -0.0453(4) 0.0098(7) Uani 1 1 d . . .
O9 O 0.8076(3) 0.3001(3) 0.5070(4) 0.0097(10) Uani 1 1 d . . .
O10 O 0.8290(4) 0.1114(3) -0.1794(4) 0.0100(10) Uani 1 1 d . . .
O11 O 0.9928(4) 0.2562(3) 0.4870(4) 0.0130(11) Uani 1 1 d . . .
O12 O 0.7726(3) 0.3239(3) -0.2451(4) 0.0101(11) Uani 1 1 d . . .
O13 O 0.8423(3) 0.3734(3) -0.0840(4) 0.0091(10) Uani 1 1 d . . .
O14 O 1.1442(3) 0.3563(3) 0.3433(4) 0.0108(10) Uani 1 1 d . . .
O15 O 0.6281(3) 0.1670(3) 0.3998(4) 0.0077(10) Uani 1 1 d . . .
O16 O 0.8023(3) 0.1928(3) 0.2345(4) 0.0079(10) Uani 1 1 d . . .
O17 O 1.0068(4) 0.2640(4) -0.2176(4) 0.0096(6) Uani 1 1 d . . .
O18 O 0.9905(4) 0.2111(5) 0.2517(4) 0.0238(14) Uani 1 1 d . . .
O19 O 0.8990(4) 0.3001(3) 0.1247(4) 0.0200(11) Uani 1 1 d . . .
O20 O 0.8886(3) 0.1793(3) -0.3841(4) 0.0096(6) 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 0.0141(16) 0.038(2) 0.0126(16) 0.0030(19) -0.001(2) -0.0006(14)
N1 0.102(8) 0.101(8) 0.030(6) 0.004(7) -0.005(7) 0.056(7)
C2 0.0141(16) 0.038(2) 0.0126(16) 0.0030(19) -0.001(2) -0.0006(14)
N2 0.070(7) 0.147(11) 0.016(5) -0.005(7) -0.004(6) -0.014(7)
C3 0.0141(16) 0.038(2) 0.0126(16) 0.0030(19) -0.001(2) -0.0006(14)
N3 0.011(4) 0.017(5) 0.050(8) 0.000 0.000 -0.004(4)
C4 0.0141(16) 0.038(2) 0.0126(16) 0.0030(19) -0.001(2) -0.0006(14)
N4 0.011(4) 0.008(4) 0.031(5) 0.000 0.000 -0.002(3)
C5 0.0141(16) 0.038(2) 0.0126(16) 0.0030(19) -0.001(2) -0.0006(14)
N5 0.023(4) 0.040(4) 0.008(3) 0.003(3) -0.001(3) 0.004(3)
C6 0.0141(16) 0.038(2) 0.0126(16) 0.0030(19) -0.001(2) -0.0006(14)
N6 0.011(4) 0.003(4) 0.025(5) 0.000 0.000 -0.005(3)
O1W 0.021(4) 0.013(5) 0.24(2) 0.000 0.000 0.002(4)
Zn1 0.0031(4) 0.0086(4) 0.0039(4) -0.0001(3) -0.0002(3) 0.0001(3)
Zn2 0.0035(3) 0.0056(4) 0.0054(4) -0.0006(3) -0.0003(3) -0.0005(2)
Zn3 0.0034(4) 0.0105(4) 0.0026(4) 0.0000(3) -0.0003(3) -0.0020(2)
Zn4 0.0049(3) 0.0051(3) 0.0056(4) 0.0002(3) -0.0012(3) -0.0009(2)
Zn5 0.0045(3) 0.0097(4) 0.0083(3) -0.0026(3) -0.0002(4) -0.0002(3)
P1 0.0032(7) 0.0040(8) 0.0070(9) -0.0006(7) 0.0024(7) -0.0009(5)
P2 0.0037(8) 0.0087(8) 0.0008(9) 0.0003(6) -0.0006(6) 0.0009(6)
P3 0.0030(7) 0.0045(7) 0.0033(9) 0.0003(7) 0.0005(6) 0.0007(6)
P4 0.0034(8) 0.0157(9) 0.0027(9) -0.0014(7) -0.0001(7) -0.0021(6)
P5 0.0007(6) 0.0059(7) 0.0053(6) 0.0004(6) -0.0004(8) -0.0006(6)
O1 0.0105(13) 0.0157(14) 0.0024(14) -0.0010(11) -0.0012(11) 0.0033(10)
O2 0.0016(15) 0.0184(18) 0.0095(18) 0.0029(14) 0.0004(13) -0.0019(12)
O3 0.014(2) 0.004(2) 0.022(3) -0.0007(19) -0.011(2) 0.0020(18)
O4 0.008(2) 0.011(2) 0.012(3) 0.003(2) -0.001(2) 0.0001(17)
O5 0.016(2) 0.004(2) 0.004(3) 0.0023(17) 0.0025(19) -0.0017(18)
O6 0.0059(19) 0.009(2) 0.011(3) 0.0007(19) 0.003(2) -0.0012(17)
O7 0.010(2) 0.010(2) 0.008(3) -0.0033(19) 0.0025(19) -0.0039(17)
O8 0.0016(15) 0.0184(18) 0.0095(18) 0.0029(14) 0.0004(13) -0.0019(12)
O9 0.008(2) 0.012(2) 0.009(3) 0.004(2) -0.002(2) 0.0024(17)
O10 0.013(2) 0.010(2) 0.007(3) 0.0050(18) 0.0030(19) -0.0004(18)
O11 0.004(2) 0.021(3) 0.014(3) -0.005(2) 0.005(2) -0.0006(18)
O12 0.010(2) 0.009(2) 0.011(3) -0.005(2) -0.002(2) 0.0086(17)
O13 0.002(2) 0.015(2) 0.011(3) 0.0031(19) -0.0037(18) -0.0023(17)
O14 0.004(2) 0.012(2) 0.016(3) 0.004(2) -0.005(2) -0.0045(18)
O15 0.005(2) 0.006(2) 0.012(3) 0.005(2) 0.0016(19) 0.0014(16)
O16 0.009(2) 0.011(2) 0.004(3) 0.0039(19) -0.0005(19) -0.0062(17)
O17 0.0105(13) 0.0157(14) 0.0024(14) -0.0010(11) -0.0012(11) 0.0033(10)
O18 0.010(3) 0.047(4) 0.014(3) -0.024(3) -0.006(2) 0.009(3)
O19 0.033(3) 0.026(3) 0.001(2) 0.000(2) 0.002(2) -0.018(2)
O20 0.0105(13) 0.0157(14) 0.0024(14) -0.0010(11) -0.0012(11) 0.0033(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
C1 N1 1.479(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 H1F 0.8900 . ?
C2 N2 1.420(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 H2F 0.8900 . ?
C3 N3 1.558(16) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N3 H3F 0.8900 . ?
C4 N4 1.531(15) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
N4 H4F 0.8900 . ?
C5 N5 1.489(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N5 H5D 0.8900 . ?
N5 H5E 0.8900 . ?
N5 H5F 0.8900 . ?
C6 N6 1.462(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8900 . ?
N6 H6F 0.8900 . ?
O1W H1W 0.99(13) . ?
Zn1 O20 1.911(6) . ?
Zn1 O12 1.924(4) . ?
Zn1 O17 1.954(5) . ?
Zn1 O10 1.957(5) . ?
Zn2 O4 1.909(5) . ?
Zn2 O3 1.927(5) . ?
Zn2 O2 1.927(5) . ?
Zn2 O9 1.974(5) . ?
Zn3 O19 1.934(6) . ?
Zn3 O7 1.938(4) . ?
Zn3 O8 1.947(5) . ?
Zn3 O13 1.951(5) . ?
Zn4 O5 1.917(4) . ?
Zn4 O1 1.923(5) . ?
Zn4 O15 1.949(4) . ?
Zn4 O16 1.952(5) . ?
Zn5 O14 1.936(5) . ?
Zn5 O18 1.947(6) . ?
Zn5 O6 1.948(4) . ?
Zn5 O11 1.950(6) . ?
P1 O14 1.530(5) 4_454 ?
P1 O10 1.533(5) . ?
P1 O3 1.535(5) 3_644 ?
P1 O7 1.547(5) . ?
P2 O20 1.523(6) 1_556 ?
P2 O1 1.529(5) . ?
P2 O11 1.545(5) . ?
P2 O9 1.549(5) . ?
P3 O6 1.533(5) 4_454 ?
P3 O5 1.537(5) 3_654 ?
P3 O13 1.535(5) . ?
P3 O12 1.542(5) . ?
P4 O19 1.516(6) . ?
P4 O18 1.528(6) . ?
P4 O16 1.533(4) . ?
P4 O2 1.544(5) . ?
P5 O17 1.524(5) . ?
P5 O4 1.534(5) 4_554 ?
P5 O15 1.537(5) 4_554 ?
P5 O8 1.538(5) . ?
O3 P1 1.535(5) 3_655 ?
O4 P5 1.534(5) 4_455 ?
O5 P3 1.537(5) 3_645 ?
O6 P3 1.533(5) 4 ?
O14 P1 1.530(5) 4 ?
O15 P5 1.537(5) 4_455 ?
O20 P2 1.523(6) 1_554 ?

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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C1 N1 H1F 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 N2 H2D 109.5 . . ?
C2 N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C2 N2 H2F 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3 N3 H3D 109.5 . . ?
C3 N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C3 N3 H3F 109.5 . . ?
H3D N3 H3F 109.5 . . ?
H3E N3 H3F 109.5 . . ?
N4 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 N4 H4D 109.5 . . ?
C4 N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
C4 N4 H4F 109.5 . . ?
H4D N4 H4F 109.5 . . ?
H4E N4 H4F 109.5 . . ?
N5 C5 H5A 109.5 . . ?
N5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5 N5 H5D 109.5 . . ?
C5 N5 H5E 109.5 . . ?
H5D N5 H5E 109.5 . . ?
C5 N5 H5F 109.5 . . ?
H5D N5 H5F 109.5 . . ?
H5E N5 H5F 109.5 . . ?
N6 C6 H6A 109.5 . . ?
N6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C6 N6 H6D 109.5 . . ?
C6 N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
C6 N6 H6F 109.5 . . ?
H6D N6 H6F 109.5 . . ?
H6E N6 H6F 109.5 . . ?
O20 Zn1 O12 112.3(2) . . ?
O20 Zn1 O17 104.0(2) . . ?
O12 Zn1 O17 113.5(2) . . ?
O20 Zn1 O10 107.5(2) . . ?
O12 Zn1 O10 109.0(2) . . ?
O17 Zn1 O10 110.2(2) . . ?
O4 Zn2 O3 106.0(2) . . ?
O4 Zn2 O2 116.2(2) . . ?
O3 Zn2 O2 108.6(2) . . ?
O4 Zn2 O9 111.7(2) . . ?
O3 Zn2 O9 103.1(2) . . ?
O2 Zn2 O9 110.2(2) . . ?
O19 Zn3 O7 114.0(2) . . ?
O19 Zn3 O8 102.6(2) . . ?
O7 Zn3 O8 113.5(2) . . ?
O19 Zn3 O13 110.0(2) . . ?
O7 Zn3 O13 108.0(2) . . ?
O8 Zn3 O13 108.6(2) . . ?
O5 Zn4 O1 111.9(2) . . ?
O5 Zn4 O15 105.25(19) . . ?
O1 Zn4 O15 110.4(2) . . ?
O5 Zn4 O16 103.6(2) . . ?
O1 Zn4 O16 110.1(2) . . ?
O15 Zn4 O16 115.3(2) . . ?
O14 Zn5 O18 107.6(3) . . ?
O14 Zn5 O6 110.37(16) . . ?
O18 Zn5 O6 105.9(2) . . ?
O14 Zn5 O11 109.0(2) . . ?
O18 Zn5 O11 118.83(18) . . ?
O6 Zn5 O11 104.9(2) . . ?
O14 P1 O10 110.5(3) 4_454 . ?
O14 P1 O3 108.6(3) 4_454 3_644 ?
O10 P1 O3 109.8(3) . 3_644 ?
O14 P1 O7 110.4(3) 4_454 . ?
O10 P1 O7 111.0(3) . . ?
O3 P1 O7 106.4(3) 3_644 . ?
O20 P2 O1 108.2(3) 1_556 . ?
O20 P2 O11 109.8(3) 1_556 . ?
O1 P2 O11 108.5(3) . . ?
O20 P2 O9 109.1(3) 1_556 . ?
O1 P2 O9 110.0(3) . . ?
O11 P2 O9 111.1(3) . . ?
O6 P3 O5 108.9(3) 4_454 3_654 ?
O6 P3 O13 111.1(3) 4_454 . ?
O5 P3 O13 108.6(3) 3_654 . ?
O6 P3 O12 110.4(3) 4_454 . ?
O5 P3 O12 106.9(3) 3_654 . ?
O13 P3 O12 110.8(3) . . ?
O19 P4 O18 109.1(3) . . ?
O19 P4 O16 109.6(3) . . ?
O18 P4 O16 111.2(3) . . ?
O19 P4 O2 108.7(3) . . ?
O18 P4 O2 107.3(3) . . ?
O16 P4 O2 110.8(3) . . ?
O17 P5 O4 107.7(3) . 4_554 ?
O17 P5 O15 109.0(3) . 4_554 ?
O4 P5 O15 110.8(2) 4_554 4_554 ?
O17 P5 O8 111.7(2) . . ?
O4 P5 O8 108.2(3) 4_554 . ?
O15 P5 O8 109.4(3) 4_554 . ?
P2 O1 Zn4 130.8(3) . . ?
P4 O2 Zn2 127.1(3) . . ?
P1 O3 Zn2 144.9(4) 3_655 . ?
P5 O4 Zn2 131.1(3) 4_455 . ?
P3 O5 Zn4 142.3(3) 3_645 . ?
P3 O6 Zn5 127.6(3) 4 . ?
P1 O7 Zn3 125.4(3) . . ?
P5 O8 Zn3 128.2(3) . . ?
P2 O9 Zn2 123.6(3) . . ?
P1 O10 Zn1 126.8(3) . . ?
P2 O11 Zn5 128.9(3) . . ?
P3 O12 Zn1 124.9(3) . . ?
P3 O13 Zn3 129.9(3) . . ?
P1 O14 Zn5 129.9(3) 4 . ?
P5 O15 Zn4 126.5(3) 4_455 . ?
P4 O16 Zn4 126.4(3) . . ?
P5 O17 Zn1 131.6(3) . . ?
P4 O18 Zn5 122.8(3) . . ?
P4 O19 Zn3 140.7(3) . . ?
P2 O20 Zn1 140.2(3) 1_554 . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        33.19
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.209
_refine_diff_density_min         -3.463
_refine_diff_density_rms         0.159

#===END

data_mono
_database_code_depnum_ccdc_archive 'CCDC 703455'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ZnPO-EU3
_chemical_melting_point          ?
_chemical_formula_moiety         'O12 P3 Zn3, C N, 2Na'
_chemical_formula_sum            'C Na2 O12 P3 Zn3'
_chemical_formula_weight         553.02

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'
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'
Na Na 0.0362 0.0249 '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/m

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

_cell_length_a                   5.2609(11)
_cell_length_b                   15.331(3)
_cell_length_c                   8.0732(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.262(2)
_cell_angle_gamma                90.00
_cell_volume                     651.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552.0
_exptl_absorpt_coefficient_mu    11.338
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.84620
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4778
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.37
_diffrn_reflns_theta_max         33.11
_reflns_number_total             1446
_reflns_number_gt                1166
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0854P)^2^+24.8932P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1446
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.1974(3) 0.2500 0.5680(2) 0.0111(4) Uani 1 2 d S . .
Zn2 Zn 0.2648(2) 0.60093(7) 0.91844(14) 0.0079(3) Uani 1 1 d . . .
P3 P 0.7068(7) 0.2500 0.3620(4) 0.0085(7) Uani 1 2 d S . .
P4 P 0.2348(5) 0.38990(18) 0.8608(3) 0.0123(6) Uani 1 1 d . . .
O11 O 0.413(2) 0.2500 0.3758(13) 0.014(2) Uiso 1 2 d S . .
O12B O 0.288(3) 0.3630(13) 0.687(2) 0.013(4) Uiso 0.50 1 d P . .
O12A O 0.316(3) 0.3393(11) 0.7045(19) 0.005(4) Uiso 0.50 1 d P . .
O3 O 0.829(2) 0.2500 0.5339(14) 0.022(3) Uiso 1 2 d S . .
O21A O 0.187(3) 0.6927(10) 0.7689(18) 0.016(3) Uiso 0.52 1 d P . .
O21B O 0.234(3) 0.6499(10) 0.6958(18) 0.010(3) Uiso 0.48 1 d P . .
O22A O 0.013(3) 0.6581(10) 1.0702(17) 0.007(3) Uiso 0.50 1 d P . .
O22B O 0.053(3) 0.6282(11) 1.1059(18) 0.009(3) Uiso 0.50 1 d P . .
O23A O 0.555(3) 0.6611(12) 1.023(2) 0.014(3) Uiso 0.49 1 d P . .
O23B O 0.605(3) 0.6292(12) 0.995(2) 0.019(4) Uiso 0.51 1 d P . .
O24A O 0.247(3) 0.4835(9) 0.887(2) 0.016(3) Uiso 0.53 1 d P . .
O24B O 0.258(3) 0.4902(10) 0.794(2) 0.008(3) Uiso 0.47 1 d P . .
N1 N 0.253(4) 0.4940(15) 0.384(3) 0.036(4) Uani 0.50 1 d P . .
C1 C 0.5000 0.5000 0.5000 0.036(4) Uani 1 2 d S . .
Na1 Na 0.6884(11) 0.2500 0.8004(7) 0.0141(13) Uani 1 2 d S . .
Na2 Na 0.1962(11) 0.2500 0.1319(7) 0.0174(13) Uani 1 2 d S . .

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 O12A 1.863(16) . ?
Zn1 O11 1.927(11) . ?
Zn1 O3 1.957(12) 1_455 ?
Zn1 O12B 2.038(18) . ?
Zn1 Na1 3.186(6) . ?
Zn1 Na1 3.276(6) 1_455 ?
Zn1 Na2 3.521(6) . ?
Zn2 O24A 1.821(14) . ?
Zn2 O21A 1.898(15) . ?
Zn2 O22B 1.929(14) . ?
Zn2 O23B 1.938(16) . ?
Zn2 O21B 1.954(14) . ?
Zn2 O23A 1.970(16) . ?
Zn2 O24B 1.972(15) . ?
Zn2 O22A 2.011(14) . ?
Zn2 Na1 3.230(4) 3_667 ?
Zn2 Na2 3.356(5) 3_566 ?
Zn2 Na2 3.666(5) 3_666 ?
P3 O21A 1.485(15) 2_646 ?
P3 O3 1.527(12) . ?
P3 O11 1.549(11) . ?
P3 O21B 1.635(15) 2_646 ?
P3 Na2 3.182(7) 1_655 ?
P3 Na2 3.259(7) . ?
P4 O24A 1.452(15) . ?
P4 O23B 1.465(16) 3_667 ?
P4 O12B 1.490(18) . ?
P4 O12A 1.543(16) . ?
P4 O22B 1.564(14) 3_567 ?
P4 O22A 1.597(14) 3_567 ?
P4 O24B 1.634(15) . ?
P4 O23A 1.646(16) 3_667 ?
P4 Na2 3.072(5) 1_556 ?
P4 Na1 3.247(5) . ?
O11 Na2 2.272(12) . ?
O12B Na1 2.87(2) . ?
O12A Na1 2.509(18) . ?
O3 Zn1 1.957(12) 1_655 ?
O3 Na1 2.278(13) . ?
O21A Na2 2.343(16) 3_566 ?
O22A Na1 2.353(14) 3_667 ?
O22A Na2 2.416(17) 3_566 ?
O22B Na1 2.429(15) 3_667 ?
O22B Na2 2.978(17) 3_566 ?
O23A Na2 2.270(16) 3_666 ?
O23A Na1 2.354(19) 3_667 ?
O23B Na2 2.364(17) 3_666 ?
O23B Na1 2.93(2) 3_667 ?
N1 C1 1.60(2) . ?

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
O12A Zn1 O11 106.2(5) . . ?
O12A Zn1 O3 114.3(5) . 1_455 ?
O11 Zn1 O3 118.3(5) . 1_455 ?
O11 Zn1 O12B 104.0(5) . . ?
O3 Zn1 O12B 107.3(5) 1_455 . ?
O11 Zn1 O12B 104.0(5) . 4_565 ?
O3 Zn1 O12B 107.3(5) 1_455 4_565 ?
O12B Zn1 O12B 116.5(11) . 4_565 ?
O24A Zn2 O21A 129.3(7) . . ?
O24A Zn2 O22B 107.1(7) . . ?
O21A Zn2 O22B 102.4(7) . . ?
O24A Zn2 O23B 108.2(7) . . ?
O21A Zn2 O23B 103.5(7) . . ?
O22B Zn2 O23B 103.7(7) . . ?
O24A Zn2 O21B 104.3(7) . . ?
O21A Zn2 O21B 27.5(5) . . ?
O22B Zn2 O21B 126.3(7) . . ?
O23B Zn2 O21B 106.3(6) . . ?
O24A Zn2 O23A 124.2(7) . . ?
O21A Zn2 O23A 95.2(7) . . ?
O22B Zn2 O23A 90.6(7) . . ?
O23B Zn2 O23A 17.7(6) . . ?
O21B Zn2 O23A 106.0(6) . . ?
O24A Zn2 O24B 22.6(5) . . ?
O21A Zn2 O24B 108.2(7) . . ?
O22B Zn2 O24B 125.2(6) . . ?
O23B Zn2 O24B 111.6(7) . . ?
O21B Zn2 O24B 82.1(7) . . ?
O23A Zn2 O24B 129.3(7) . . ?
O24A Zn2 O22A 118.8(7) . . ?
O21A Zn2 O22A 85.6(7) . . ?
O22B Zn2 O22A 16.8(5) . . ?
O23B Zn2 O22A 108.6(7) . . ?
O21B Zn2 O22A 109.9(6) . . ?
O23A Zn2 O22A 92.7(7) . . ?
O24B Zn2 O22A 132.5(6) . . ?
O21A P3 O21A 72.5(12) 2_646 3_666 ?
O21A P3 O3 119.3(7) 2_646 . ?
O21A P3 O11 115.5(7) 2_646 . ?
O3 P3 O11 110.5(6) . . ?
O21A P3 O21B 106.2(9) 3_666 2_646 ?
O3 P3 O21B 100.3(5) . 2_646 ?
O11 P3 O21B 102.3(5) . 2_646 ?
O21A P3 O21B 106.2(9) 2_646 3_666 ?
O21B P3 O21B 139.6(10) 2_646 3_666 ?
O24A P4 O23B 93.3(10) . 3_667 ?
O24A P4 O12B 113.7(10) . . ?
O23B P4 O12B 125.6(10) 3_667 . ?
O24A P4 O12A 127.1(9) . . ?
O23B P4 O12A 112.9(10) 3_667 . ?
O12B P4 O12A 15.7(9) . . ?
O24A P4 O22B 101.1(8) . 3_567 ?
O23B P4 O22B 112.5(9) 3_667 3_567 ?
O12B P4 O22B 107.5(9) . 3_567 ?
O12A P4 O22B 108.9(8) . 3_567 ?
O24A P4 O22A 116.1(8) . 3_567 ?
O23B P4 O22A 95.6(9) 3_667 3_567 ?
O12B P4 O22A 111.1(9) . 3_567 ?
O12A P4 O22A 106.4(8) . 3_567 ?
O22B P4 O22A 21.2(6) 3_567 3_567 ?
O24A P4 O24B 27.6(6) . . ?
O23B P4 O24B 113.9(9) 3_667 . ?
O12B P4 O24B 86.3(10) . . ?
O12A P4 O24B 100.5(9) . . ?
O22B P4 O24B 107.4(8) 3_567 . ?
O22A P4 O24B 127.7(8) 3_567 . ?
O24A P4 O23A 111.0(9) . 3_667 ?
O23B P4 O23A 21.3(8) 3_667 3_667 ?
O12B P4 O23A 106.0(10) . 3_667 ?
O12A P4 O23A 92.2(9) . 3_667 ?
O22B P4 O23A 117.9(8) 3_567 3_667 ?
O22A P4 O23A 97.4(8) 3_567 3_667 ?
O24B P4 O23A 125.7(8) . 3_667 ?
P3 O11 Zn1 130.5(6) . . ?
P4 O12B Zn1 129.3(11) . . ?
P4 O12A Zn1 139.4(10) . . ?
P3 O3 Zn1 122.7(7) . 1_655 ?
P3 O21A Zn2 144.1(10) 3_666 . ?
P3 O21B Zn2 127.4(8) 3_666 . ?
P4 O22A Zn2 123.6(9) 3_567 . ?
P4 O22B Zn2 131.3(9) 3_567 . ?
P4 O23A Zn2 122.6(10) 3_667 . ?
P4 O23B Zn2 137.4(11) 3_667 . ?
P4 O24A Zn2 179.5(11) . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        33.11
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         2.623
_refine_diff_density_min         -1.885