# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_NTOU-6
_database_code_depnum_ccdc_archive 'CCDC 1912725'
loop_
_audit_author_name
_audit_author_address
wang
;National Taiwan Ocean University
Taiwan
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H10 N O6 P2 Zn1.50'
_chemical_formula_weight         304.11

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   C2/c

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

_cell_length_a                   15.7513(5)
_cell_length_b                   8.4099(3)
_cell_length_c                   17.7690(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.9960(10)
_cell_angle_gamma                90.00
_cell_volume                     1974.15(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2282
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.54

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    3.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  CCD
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14574
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         27.54
_reflns_number_total             2282
_reflns_number_gt                2005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0282P)²+3.3147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2282
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.37899(4) 0.7500 0.03027(10) Uani 1 2 d S . .
Zn2 Zn 0.138174(18) 0.11234(3) 0.524659(16) 0.03123(8) Uani 1 1 d . . .
P1 P 0.37018(4) 0.12372(6) 0.59981(4) 0.02944(12) Uani 1 1 d . . .
H1 H 0.4347 0.0223 0.6432 0.050 Uiso 1 1 d . . .
P2 P -0.03772(4) -0.11356(7) 0.36517(4) 0.03110(13) Uani 1 1 d . . .
H2 H -0.0118 -0.2530 0.3385 0.050 Uiso 1 1 d . . .
O1 O 0.38438(13) 0.2627(2) 0.65955(12) 0.0485(4) Uani 1 1 d . . .
O2 O 0.38188(13) 0.1723(2) 0.52382(11) 0.0430(4) Uani 1 1 d . . .
O3 O 0.27329(12) 0.0369(2) 0.56780(12) 0.0458(4) Uani 1 1 d . . .
O4 O 0.05791(12) -0.0595(2) 0.44832(11) 0.0450(4) Uani 1 1 d . . .
O5 O -0.12341(14) -0.1511(3) 0.37585(11) 0.0540(5) Uani 1 1 d . . .
O6 O -0.07390(14) -0.0038(3) 0.28635(11) 0.0593(6) Uani 1 1 d . . .
N1 N 0.22494(15) 0.5319(2) 0.63589(14) 0.0438(5) Uani 1 1 d . . .
H3 H 0.2046 0.4640 0.6009 0.050 Uiso 1 1 d . . .
H4 H 0.2796 0.4897 0.6823 0.050 Uiso 1 1 d . . .
C1 C 0.1574(3) 0.5556(5) 0.6677(3) 0.0754(10) Uani 1 1 d . . .
H1A H 0.1474 0.4562 0.6882 0.113 Uiso 1 1 calc R . .
H1B H 0.0935 0.5955 0.6195 0.113 Uiso 1 1 calc R . .
H1C H 0.1872 0.6308 0.7162 0.113 Uiso 1 1 calc R . .
C2 C 0.2451(3) 0.6774(4) 0.6025(2) 0.0659(8) Uani 1 1 d . . .
H2A H 0.2895 0.6533 0.5826 0.099 Uiso 1 1 calc R . .
H2B H 0.2766 0.7548 0.6498 0.099 Uiso 1 1 calc R . .
H2C H 0.1826 0.7193 0.5533 0.099 Uiso 1 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 0.02668(17) 0.0417(2) 0.02259(16) 0.000 0.01355(14) 0.000
Zn2 0.02611(13) 0.03819(15) 0.02933(14) 0.00101(10) 0.01506(11) -0.00755(9)
P1 0.0208(2) 0.0315(3) 0.0321(3) 0.0056(2) 0.0119(2) 0.00035(19)
P2 0.0283(3) 0.0363(3) 0.0276(3) -0.0043(2) 0.0145(2) -0.0090(2)
O1 0.0379(9) 0.0603(11) 0.0469(10) -0.0164(9) 0.0228(8) -0.0152(8)
O2 0.0543(10) 0.0386(9) 0.0466(9) 0.0052(7) 0.0342(9) 0.0022(8)
O3 0.0280(8) 0.0365(9) 0.0655(11) 0.0001(8) 0.0207(8) -0.0066(7)
O4 0.0316(8) 0.0488(10) 0.0369(9) -0.0022(7) 0.0071(7) -0.0108(7)
O5 0.0416(10) 0.0913(14) 0.0332(8) -0.0130(9) 0.0231(8) -0.0277(10)
O6 0.0398(9) 0.0891(15) 0.0356(9) 0.0156(9) 0.0118(8) -0.0236(10)
N1 0.0359(10) 0.0398(11) 0.0415(11) -0.0025(9) 0.0119(9) 0.0064(9)
C1 0.0576(19) 0.082(2) 0.099(3) -0.013(2) 0.050(2) -0.0132(18)
C2 0.073(2) 0.0644(19) 0.0577(18) 0.0154(15) 0.0336(17) 0.0026(16)

_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 1.9152(16) 2_656 ?
Zn1 O1 1.9152(16) . ?
Zn1 O6 1.9217(17) 7_556 ?
Zn1 O6 1.9217(17) 8_556 ?
Zn2 O4 1.9126(17) . ?
Zn2 O5 1.9324(17) 5_556 ?
Zn2 O3 1.9346(16) . ?
Zn2 O2 1.9563(17) 7_556 ?
P1 O3 1.4969(16) . ?
P1 O1 1.5116(18) . ?
P1 O2 1.5150(16) . ?
P1 H1 1.2253 . ?
P2 O4 1.4950(16) . ?
P2 O5 1.4955(17) . ?
P2 O6 1.5064(18) . ?
P2 H2 1.4062 . ?
O2 Zn2 1.9563(17) 7_556 ?
O5 Zn2 1.9323(17) 5_556 ?
O6 Zn1 1.9216(17) 7_556 ?
N1 C1 1.464(4) . ?
N1 C2 1.469(4) . ?
N1 H3 0.7732 . ?
N1 H4 0.8796 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
O1 Zn1 O1 118.61(12) 2_656 . ?
O1 Zn1 O6 95.03(8) 2_656 7_556 ?
O1 Zn1 O6 118.04(7) . 7_556 ?
O1 Zn1 O6 118.03(7) 2_656 8_556 ?
O1 Zn1 O6 95.03(8) . 8_556 ?
O6 Zn1 O6 113.79(15) 7_556 8_556 ?
O4 Zn2 O5 114.46(8) . 5_556 ?
O4 Zn2 O3 101.12(7) . . ?
O5 Zn2 O3 110.33(8) 5_556 . ?
O4 Zn2 O2 120.09(7) . 7_556 ?
O5 Zn2 O2 100.11(8) 5_556 7_556 ?
O3 Zn2 O2 110.93(7) . 7_556 ?
O3 P1 O1 111.99(10) . . ?
O3 P1 O2 112.73(11) . . ?
O1 P1 O2 111.98(10) . . ?
O3 P1 H1 103.0 . . ?
O1 P1 H1 110.0 . . ?
O2 P1 H1 106.7 . . ?
O4 P2 O5 115.61(10) . . ?
O4 P2 O6 113.56(10) . . ?
O5 P2 O6 109.69(11) . . ?
O4 P2 H2 105.4 . . ?
O5 P2 H2 108.3 . . ?
O6 P2 H2 103.3 . . ?
P1 O1 Zn1 133.91(11) . . ?
P1 O2 Zn2 124.97(10) . 7_556 ?
P1 O3 Zn2 131.64(11) . . ?
P2 O4 Zn2 148.42(12) . . ?
P2 O5 Zn2 130.32(11) . 5_556 ?
P2 O6 Zn1 130.96(11) . 7_556 ?
C1 N1 C2 113.9(3) . . ?
C1 N1 H3 109.9 . . ?
C2 N1 H3 112.1 . . ?
C1 N1 H4 103.8 . . ?
C2 N1 H4 113.5 . . ?
H3 N1 H4 102.8 . . ?
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 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NTOU-6b
_database_code_depnum_ccdc_archive 'CCDC 1912726'
loop_
_audit_author_name
_audit_author_address
wang
;National Taiwan Ocean University
Taiwan
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H12 O11 P2 Zn2'
_chemical_formula_weight         380.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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                   7.5523(8)
_cell_length_b                   7.6679(8)
_cell_length_c                   9.4468(10)
_cell_angle_alpha                88.590(3)
_cell_angle_beta                 89.272(3)
_cell_angle_gamma                87.134(3)
_cell_volume                     546.18(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2494
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_exptl_absorpt_coefficient_mu    4.726
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  CCD
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14213
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2494
_reflns_number_gt                2002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1012P)²+1.6718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2494
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.0000 0.0209(3) Uani 1 2 d S . .
Zn2 Zn 0.00121(9) -0.50152(9) 0.25013(7) 0.0189(2) Uani 1 1 d . . .
Zn3 Zn 0.5000 -0.5000 0.5000 0.0221(3) Uani 1 2 d S . .
P1 P 0.2268(2) -0.3864(2) -0.01346(16) 0.0168(3) Uani 1 1 d . . .
H1 H 0.3993 -0.3219 -0.0300 0.050 Uiso 1 1 d . . .
P2 P 0.1308(2) -0.72165(19) 0.49094(16) 0.0168(3) Uiso 1 1 d . . .
H2 H 0.2869 -0.7856 0.4733 0.050 Uiso 1 1 d . . .
O1 O 0.0956(8) -0.2370(6) -0.0455(6) 0.0359(12) Uani 1 1 d . . .
O2 O 0.2109(6) -0.5261(6) -0.1270(4) 0.0202(9) Uani 1 1 d . . .
O3 O 0.2133(6) -0.4643(6) 0.1351(4) 0.0232(10) Uani 1 1 d . . .
O4 O -0.0023(6) -0.7178(6) 0.3680(4) 0.0202(9) Uani 1 1 d . . .
O5 O 0.0391(7) -0.7068(6) 0.6352(4) 0.0256(10) Uani 1 1 d . . .
O6 O 0.2624(6) -0.5856(7) 0.4620(5) 0.0315(11) Uani 1 1 d . . .
OW1 O 0.5136(8) -0.0060(8) -0.2417(8) 0.0544(18) Uani 1 1 d . . .
H3 H 0.5156 0.1212 -0.2614 0.050 Uiso 1 1 d . . .
H4 H 0.6465 -0.0136 -0.2384 0.050 Uiso 1 1 d . . .
OW2 O 0.0822(7) -0.0200(6) 0.2132(5) 0.0308(11) Uani 1 1 d . . .
OW3 O 0.2513(7) 0.1147(7) -0.0404(6) 0.0390(13) Uani 1 1 d . . .
H7 H 0.3620 0.0709 -0.0779 0.050 Uiso 1 1 d . . .
H8 H 0.2998 0.1537 -0.1109 0.050 Uiso 1 1 d . . .
OW4 O 0.4975(6) -0.3800(7) 0.2944(5) 0.0290(11) Uani 1 1 d . . .
H9 H 0.5979 -0.4271 0.2379 0.050 Uiso 1 1 d . . .
H10 H 0.3862 -0.4063 0.2520 0.050 Uiso 1 1 d . . .
OW5 O 0.3732(7) -0.2623(8) 0.5749(7) 0.0430(14) Uani 1 1 d . . .
H11 H 0.4094 -0.2002 0.6418 0.050 Uiso 1 1 d . . .
H12 H 0.2505 -0.2353 0.6005 0.050 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
Zn1 0.0247(6) 0.0194(5) 0.0184(5) -0.0021(4) 0.0005(4) 0.0034(4)
Zn2 0.0178(4) 0.0248(4) 0.0140(4) -0.0002(3) 0.0014(3) 0.0004(3)
Zn3 0.0127(5) 0.0351(6) 0.0190(5) -0.0024(4) -0.0001(4) -0.0053(4)
P1 0.0142(7) 0.0211(8) 0.0150(7) -0.0020(6) 0.0006(5) -0.0007(6)
O1 0.047(3) 0.021(2) 0.039(3) -0.004(2) -0.007(2) 0.011(2)
O2 0.019(2) 0.023(2) 0.018(2) -0.0047(17) 0.0010(16) 0.0025(17)
O3 0.015(2) 0.043(3) 0.012(2) 0.0002(18) 0.0027(16) -0.0019(19)
O4 0.022(2) 0.023(2) 0.016(2) -0.0016(16) -0.0001(17) -0.0015(17)
O5 0.039(3) 0.025(2) 0.012(2) -0.0017(17) 0.0052(18) -0.001(2)
O6 0.018(2) 0.045(3) 0.033(3) 0.000(2) -0.003(2) -0.013(2)
OW1 0.033(3) 0.052(4) 0.079(5) -0.024(4) 0.004(3) 0.000(3)
OW2 0.045(3) 0.025(2) 0.022(2) -0.0008(18) 0.001(2) 0.002(2)
OW3 0.032(3) 0.032(3) 0.053(4) 0.002(2) 0.015(3) -0.001(2)
OW4 0.020(2) 0.048(3) 0.019(2) -0.002(2) 0.0014(18) -0.005(2)
OW5 0.026(3) 0.050(3) 0.055(4) -0.024(3) 0.001(3) -0.003(2)

_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 1.977(5) 2 ?
Zn1 O1 1.977(5) . ?
Zn1 OW2 2.115(5) . ?
Zn1 OW2 2.115(5) 2 ?
Zn1 OW3 2.157(5) . ?
Zn1 OW3 2.157(5) 2 ?
Zn2 O3 1.953(4) . ?
Zn2 O5 1.961(4) 2_546 ?
Zn2 O4 1.976(4) . ?
Zn2 O2 1.991(4) 2_545 ?
Zn3 O6 1.981(4) . ?
Zn3 O6 1.981(4) 2_646 ?
Zn3 OW4 2.128(5) 2_646 ?
Zn3 OW4 2.128(5) . ?
Zn3 OW5 2.148(5) 2_646 ?
Zn3 OW5 2.148(5) . ?
P1 O1 1.504(5) . ?
P1 O3 1.516(4) . ?
P1 O2 1.544(4) . ?
P1 H1 1.4216 . ?
P2 O6 1.495(5) . ?
P2 O5 1.525(5) . ?
P2 O4 1.545(4) . ?
P2 H2 1.2645 . ?
O2 Zn2 1.991(4) 2_545 ?
O5 Zn2 1.961(4) 2_546 ?
OW1 H3 0.9893 . ?
OW1 H4 1.0032 . ?
OW3 H7 0.9524 . ?
OW3 H8 0.8138 . ?
OW4 H9 0.9811 . ?
OW4 H10 0.9680 . ?
OW5 H11 0.8558 . ?
OW5 H12 0.9680 . ?

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 O1 180.0(3) 2 . ?
O1 Zn1 OW2 86.2(2) 2 . ?
O1 Zn1 OW2 93.8(2) . . ?
O1 Zn1 OW2 93.8(2) 2 2 ?
O1 Zn1 OW2 86.2(2) . 2 ?
OW2 Zn1 OW2 180.0 . 2 ?
O1 Zn1 OW3 87.2(2) 2 . ?
O1 Zn1 OW3 92.8(2) . . ?
OW2 Zn1 OW3 85.2(2) . . ?
OW2 Zn1 OW3 94.8(2) 2 . ?
O1 Zn1 OW3 92.8(2) 2 2 ?
O1 Zn1 OW3 87.2(2) . 2 ?
OW2 Zn1 OW3 94.8(2) . 2 ?
OW2 Zn1 OW3 85.2(2) 2 2 ?
OW3 Zn1 OW3 180.0 . 2 ?
O3 Zn2 O5 106.6(2) . 2_546 ?
O3 Zn2 O4 117.54(19) . . ?
O5 Zn2 O4 111.44(18) 2_546 . ?
O3 Zn2 O2 108.94(18) . 2_545 ?
O5 Zn2 O2 99.18(19) 2_546 2_545 ?
O4 Zn2 O2 111.48(18) . 2_545 ?
O6 Zn3 O6 179.999(1) . 2_646 ?
O6 Zn3 OW4 91.54(19) . 2_646 ?
O6 Zn3 OW4 88.46(19) 2_646 2_646 ?
O6 Zn3 OW4 88.45(19) . . ?
O6 Zn3 OW4 91.55(19) 2_646 . ?
OW4 Zn3 OW4 180.0 2_646 . ?
O6 Zn3 OW5 91.3(2) . 2_646 ?
O6 Zn3 OW5 88.7(2) 2_646 2_646 ?
OW4 Zn3 OW5 87.1(2) 2_646 2_646 ?
OW4 Zn3 OW5 92.9(2) . 2_646 ?
O6 Zn3 OW5 88.7(2) . . ?
O6 Zn3 OW5 91.3(2) 2_646 . ?
OW4 Zn3 OW5 92.9(2) 2_646 . ?
OW4 Zn3 OW5 87.1(2) . . ?
OW5 Zn3 OW5 180.000(1) 2_646 . ?
O1 P1 O3 114.8(3) . . ?
O1 P1 O2 108.7(3) . . ?
O3 P1 O2 111.7(3) . . ?
O1 P1 H1 107.4 . . ?
O3 P1 H1 107.5 . . ?
O2 P1 H1 106.4 . . ?
O6 P2 O5 113.8(3) . . ?
O6 P2 O4 108.8(3) . . ?
O5 P2 O4 112.4(3) . . ?
O6 P2 H2 67.1 . . ?
O5 P2 H2 123.7 . . ?
O4 P2 H2 120.2 . . ?
P1 O1 Zn1 148.3(4) . . ?
P1 O2 Zn2 116.0(2) . 2_545 ?
P1 O3 Zn2 128.7(3) . . ?
P2 O4 Zn2 113.1(2) . . ?
P2 O5 Zn2 128.3(3) . 2_546 ?
P2 O6 Zn3 147.5(3) . . ?
H3 OW1 H4 90.0 . . ?
Zn1 OW3 H7 133.5 . . ?
Zn1 OW3 H8 134.1 . . ?
H7 OW3 H8 55.2 . . ?
Zn3 OW4 H9 109.9 . . ?
Zn3 OW4 H10 106.7 . . ?
H9 OW4 H10 110.6 . . ?
Zn3 OW5 H11 126.2 . . ?
Zn3 OW5 H12 130.3 . . ?
H11 OW5 H12 91.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.230
