# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1853040'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H13 N5 O7 P2 Zn2'
_chemical_formula_weight         519.94

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5638(9)
_cell_length_b                   20.5737(13)
_cell_length_c                   8.2585(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.442(9)
_cell_angle_gamma                90
_cell_volume                     1738.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1934
_cell_measurement_theta_min      2.7430
_cell_measurement_theta_max      27.6380

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.992
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6784
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3056
_reflns_number_gt                2496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+1.0610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3056
_refine_ls_number_parameters     244
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.039
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3784(4) 0.4838(2) 1.3048(6) 0.0441(11) Uani 1 1 d . . . . .
H1 H 0.409459 0.452864 1.387294 0.053 Uiso 1 1 calc R U . . .
C2 C 0.4527(4) 0.5193(2) 1.2285(6) 0.0428(11) Uani 1 1 d . . . . .
H2 H 0.543265 0.518022 1.248221 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2455(4) 0.54490(18) 1.1296(5) 0.0301(9) Uani 1 1 d . . . . .
H3 H 0.169521 0.564783 1.068441 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2505(4) 0.6892(2) 0.3135(5) 0.0385(10) Uani 1 1 d . . . . .
H4 H 0.254899 0.699271 0.205308 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3540(4) 0.6783(2) 0.4422(5) 0.0392(10) Uani 1 1 d . . . . .
H5 H 0.441722 0.679254 0.440798 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1718(4) 0.66888(19) 0.5230(5) 0.0336(9) Uani 1 1 d . . . . .
H6 H 0.113981 0.661967 0.589654 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4930(4) 0.6862(2) 0.8048(5) 0.0376(10) Uani 1 1 d . . . . .
H7 H 0.523600 0.713649 0.733569 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3754(4) 0.65396(18) 0.7438(5) 0.0311(9) Uani 1 1 d . . . . .
C9 C 0.3295(3) 0.61174(18) 0.8441(5) 0.0290(8) Uani 1 1 d . . . . .
H9 H 0.251130 0.589506 0.805030 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4039(4) 0.60359(18) 1.0048(5) 0.0288(8) Uani 1 1 d . . . . .
C11 C 0.5191(4) 0.6387(2) 1.0597(5) 0.0390(10) Uani 1 1 d . . . . .
H11 H 0.566988 0.633577 1.169868 0.047 Uiso 1 1 calc R U . . .
N1 N 0.2497(3) 0.50004(16) 1.2425(4) 0.0325(8) Uani 1 1 d . . . . .
N2 N 0.3676(3) 0.55844(15) 1.1141(4) 0.0285(7) Uani 1 1 d . . . . .
N3 N 0.1375(3) 0.68322(16) 0.3645(4) 0.0324(7) Uani 1 1 d . . . . .
N4 N 0.3032(3) 0.66547(15) 0.5770(4) 0.0308(7) Uani 1 1 d . . . . .
N5 N 0.5635(3) 0.67926(18) 0.9615(5) 0.0453(9) Uani 1 1 d . . . . .
O1 O 0.1591(3) 0.36817(12) 0.7175(4) 0.0372(7) Uani 1 1 d D . . . .
O2 O 0.0230(3) 0.46239(15) 0.7547(5) 0.0650(11) Uani 1 1 d D . . . .
O3 O 0.1800(3) 0.47324(14) 0.5725(4) 0.0485(8) Uani 1 1 d D . . . .
O4 O 0.0224(3) 0.38985(14) 1.2469(4) 0.0446(7) Uani 1 1 d D . . . .
O5 O 0.0013(3) 0.32152(16) 0.9947(3) 0.0505(8) Uani 1 1 d D . . . .
O6 O 0.1144(4) 0.27776(14) 1.2756(4) 0.0720(12) Uani 1 1 d D . . . .
O7 O 0.3388(3) 0.32805(18) 0.5302(4) 0.0669(11) Uani 1 1 d D . . . .
H7A H 0.305012 0.289316 0.473997 0.080 Uiso 1 1 d DR U . . .
H8A H 0.262983 0.344029 0.558283 0.080 Uiso 1 1 d DR U . . .
P1 P 0.14800(10) 0.44109(5) 0.72022(13) 0.0305(2) Uani 1 1 d D . . . .
H1A H 0.243259 0.460129 0.853122 0.037 Uiso 1 1 d DR U . . .
P2 P 0.08400(10) 0.33631(5) 1.16646(13) 0.0304(2) Uani 1 1 d D . . . .
H2A H 0.197460 0.360469 1.147618 0.037 Uiso 1 1 d DR U . . .
Zn1 Zn 0.04354(4) 0.30685(2) 0.78395(5) 0.03176(15) Uani 1 1 d . . . . .
Zn2 Zn 0.10041(4) 0.47036(2) 1.33496(6) 0.03216(15) Uani 1 1 d . . . . .


_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 C2 1.339(6) . ?
C1 N1 1.370(5) . ?
C2 N2 1.387(5) . ?
C3 N1 1.305(5) . ?
C3 N2 1.357(5) . ?
C4 C5 1.340(6) . ?
C4 N3 1.367(5) . ?
C5 N4 1.376(5) . ?
C6 N3 1.302(5) . ?
C6 N4 1.349(5) . ?
C7 N5 1.330(5) . ?
C7 C8 1.388(5) . ?
C8 C9 1.370(5) . ?
C8 N4 1.418(5) . ?
C9 C10 1.374(5) . ?
C10 C11 1.390(5) . ?
C10 N2 1.413(5) . ?
C11 N5 1.328(5) . ?
N1 Zn2 2.011(3) . ?
N3 Zn1 2.008(3) 3_566 ?
O1 P1 1.505(3) . ?
O1 Zn1 1.928(3) . ?
O2 P1 1.485(3) . ?
O2 Zn2 1.918(3) 3_567 ?
O3 P1 1.498(3) . ?
O3 Zn2 1.933(3) 1_554 ?
O4 P2 1.514(3) . ?
O4 Zn2 1.911(3) . ?
O5 P2 1.500(3) . ?
O5 Zn1 1.925(3) . ?
O6 P2 1.491(3) . ?
O6 Zn1 1.903(3) 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
C2 C1 N1 109.5(4) . . ?
C1 C2 N2 106.3(4) . . ?
N1 C3 N2 110.4(3) . . ?
C5 C4 N3 110.1(4) . . ?
C4 C5 N4 105.5(4) . . ?
N3 C6 N4 110.5(4) . . ?
N5 C7 C8 122.4(4) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 N4 120.5(3) . . ?
C7 C8 N4 119.3(4) . . ?
C8 C9 C10 117.3(3) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 N2 121.1(3) . . ?
C11 C10 N2 119.2(3) . . ?
N5 C11 C10 122.8(4) . . ?
C3 N1 C1 107.1(3) . . ?
C3 N1 Zn2 126.6(3) . . ?
C1 N1 Zn2 125.6(3) . . ?
C3 N2 C2 106.6(3) . . ?
C3 N2 C10 127.7(3) . . ?
C2 N2 C10 125.7(3) . . ?
C6 N3 C4 106.5(3) . . ?
C6 N3 Zn1 128.4(3) . 3_566 ?
C4 N3 Zn1 125.1(3) . 3_566 ?
C6 N4 C5 107.4(3) . . ?
C6 N4 C8 126.1(3) . . ?
C5 N4 C8 126.4(3) . . ?
C11 N5 C7 117.6(4) . . ?
P1 O1 Zn1 126.20(16) . . ?
P1 O2 Zn2 133.6(2) . 3_567 ?
P1 O3 Zn2 133.12(19) . 1_554 ?
P2 O4 Zn2 127.29(17) . . ?
P2 O5 Zn1 132.5(2) . . ?
P2 O6 Zn1 137.2(2) . 4_566 ?
O2 P1 O3 114.67(19) . . ?
O2 P1 O1 111.92(17) . . ?
O3 P1 O1 113.17(18) . . ?
O6 P2 O5 113.25(19) . . ?
O6 P2 O4 111.9(2) . . ?
O5 P2 O4 110.51(19) . . ?
O6 Zn1 O5 110.97(15) 4_565 . ?
O6 Zn1 O1 107.79(16) 4_565 . ?
O5 Zn1 O1 117.43(12) . . ?
O6 Zn1 N3 113.23(14) 4_565 3_566 ?
O5 Zn1 N3 97.82(13) . 3_566 ?
O1 Zn1 N3 109.49(12) . 3_566 ?
O4 Zn2 O2 106.95(15) . 3_567 ?
O4 Zn2 O3 116.72(13) . 1_556 ?
O2 Zn2 O3 116.81(15) 3_567 1_556 ?
O4 Zn2 N1 115.04(13) . . ?
O2 Zn2 N1 98.99(13) 3_567 . ?
O3 Zn2 N1 101.09(13) 1_556 . ?

_refine_diff_density_max         0.565
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1853041'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H14 N5 O10 P3 Zn3'
_chemical_formula_weight         665.29

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.8155(11)
_cell_length_b                   8.3224(7)
_cell_length_c                   17.1936(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2263.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1550
_cell_measurement_theta_min      2.7760
_cell_measurement_theta_max      31.2090

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    3.423
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4570
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.576
_diffrn_reflns_theta_max         32.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_point_group_measured_fraction_full 0.888
_reflns_number_total             3238
_reflns_number_gt                2536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_max     0.590
_reflns_Friedel_fraction_full    0.768

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+1.6065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 763 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3238
_refine_ls_number_parameters     154
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2187(5) 0.7618(12) 0.7582(5) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.164428 0.724678 0.768739 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2782(5) 0.7895(11) 0.8118(4) 0.0381(17) Uani 1 1 d . . . . .
H2 H 0.273755 0.775324 0.865332 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3280(4) 0.8453(10) 0.6954(4) 0.0296(14) Uani 1 1 d . . . . .
H3 H 0.364621 0.876806 0.655994 0.035 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.8438(14) 0.7692(5) 0.033(2) Uani 1 2 d S T P . .
H4 H 0.500000 0.781130 0.724352 0.039 Uiso 1 2 calc R U P . .
C5 C 0.4255(4) 0.8917(9) 0.8035(4) 0.0291(14) Uani 1 1 d . . . . .
C6 C 0.4271(4) 0.9874(9) 0.8692(4) 0.0310(14) Uani 1 1 d . . . . .
H6 H 0.376314 1.020007 0.891445 0.037 Uiso 1 1 calc R U . . .
N1 N 0.2492(4) 0.7961(8) 0.6852(3) 0.0291(12) Uani 1 1 d . . . . .
N2 N 0.3468(3) 0.8427(8) 0.7714(3) 0.0282(12) Uani 1 1 d . . . . .
N3 N 0.500000 1.0343(12) 0.9016(5) 0.0312(18) Uani 1 2 d S T P . .
O1 O 0.2362(4) 0.6760(9) 0.5029(4) 0.0512(15) Uani 1 1 d D . . . .
O2 O 0.3881(4) 0.7284(9) 0.4736(5) 0.073(3) Uani 1 1 d D . . . .
O3 O 0.3495(3) 0.4976(7) 0.5577(4) 0.0489(16) Uani 1 1 d D . . . .
O4 O 0.500000 0.9621(10) 0.5810(6) 0.083(4) Uani 1 2 d DS T P . .
O5 O 0.4220(4) 1.1968(11) 0.6278(4) 0.070(3) Uani 1 1 d D . . . .
O6 O 0.500000 0.6244(9) 0.6036(4) 0.0357(17) Uani 1 2 d S T P . .
P1 P 0.32288(11) 0.6065(3) 0.49192(12) 0.0316(4) Uani 1 1 d D . . . .
H1A H 0.317168 0.509850 0.429038 0.038 Uiso 1 1 d DR U . . .
P2 P 0.500000 1.1390(3) 0.58768(18) 0.0286(5) Uani 1 2 d DS T P . .
H2A H 0.500000 1.202020 0.515375 0.034 Uiso 1 2 d DR U P . .
Zn1 Zn 0.18164(5) 0.78355(10) 0.58791(4) 0.0284(2) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.79687(14) 0.50478(7) 0.0292(3) Uani 1 2 d S T P . .


_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 C2 1.339(11) . ?
C1 N1 1.374(10) . ?
C2 N2 1.361(9) . ?
C3 N1 1.323(9) . ?
C3 N2 1.341(8) . ?
C4 C5 1.377(8) . ?
C4 C5 1.377(8) 4_655 ?
C5 C6 1.383(9) . ?
C5 N2 1.421(8) . ?
C6 N3 1.338(8) . ?
N1 Zn1 1.987(6) . ?
N3 Zn2 2.264(8) 2_675 ?
O1 P1 1.500(6) . ?
O1 Zn1 1.919(6) . ?
O2 P1 1.480(6) . ?
O2 Zn2 1.936(6) . ?
O3 P1 1.509(6) . ?
O3 Zn1 1.920(6) 8_545 ?
O4 P2 1.477(9) . ?
O4 Zn2 1.899(10) . ?
O5 P2 1.493(6) . ?
O5 Zn1 1.917(7) 8 ?
O6 Zn2 2.224(8) . ?

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
C2 C1 N1 110.3(6) . . ?
C1 C2 N2 105.3(7) . . ?
N1 C3 N2 109.5(6) . . ?
C5 C4 C5 117.7(8) . 4_655 ?
C4 C5 C6 120.1(6) . . ?
C4 C5 N2 120.0(6) . . ?
C6 C5 N2 119.9(6) . . ?
N3 C6 C5 121.6(6) . . ?
C3 N1 C1 105.8(6) . . ?
C3 N1 Zn1 129.4(5) . . ?
C1 N1 Zn1 124.7(5) . . ?
C3 N2 C2 109.0(6) . . ?
C3 N2 C5 124.6(6) . . ?
C2 N2 C5 126.4(6) . . ?
C6 N3 C6 119.0(8) . 4_655 ?
C6 N3 Zn2 120.5(4) . 2_675 ?
C6 N3 Zn2 120.5(4) 4_655 2_675 ?
P1 O1 Zn1 133.4(4) . . ?
P1 O2 Zn2 141.2(4) . . ?
P1 O3 Zn1 133.5(4) . 8_545 ?
P2 O4 Zn2 140.8(6) . . ?
P2 O5 Zn1 131.5(5) . 8 ?
O2 P1 O1 113.5(4) . . ?
O2 P1 O3 112.1(3) . . ?
O1 P1 O3 113.1(4) . . ?
O4 P2 O5 110.9(4) . . ?
O4 P2 O5 110.9(4) . 4_655 ?
O5 P2 O5 111.5(7) . 4_655 ?
O5 Zn1 O1 118.7(3) 8_545 . ?
O5 Zn1 O3 103.1(3) 8_545 8 ?
O1 Zn1 O3 110.0(3) . 8 ?
O5 Zn1 N1 100.3(3) 8_545 . ?
O1 Zn1 N1 115.1(2) . . ?
O3 Zn1 N1 108.5(3) 8 . ?
O4 Zn2 O2 113.8(3) . 4_655 ?
O4 Zn2 O2 113.8(3) . . ?
O2 Zn2 O2 132.3(6) 4_655 . ?
O4 Zn2 O6 86.6(3) . . ?
O2 Zn2 O6 91.2(2) 4_655 . ?
O2 Zn2 O6 91.2(2) . . ?
O4 Zn2 N3 95.2(4) . 2_674 ?
O2 Zn2 N3 88.0(2) 4_655 2_674 ?
O2 Zn2 N3 88.0(2) . 2_674 ?
O6 Zn2 N3 178.2(3) . 2_674 ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.123



