# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_cnznamp_2
_database_code_depnum_ccdc_archive 'CCDC 1528770'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H10 N2 O6 P2 Zn, 4(H2 O)'
_chemical_formula_sum            'C2 H18 N2 O10 P2 Zn'
_chemical_formula_weight         357.49

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           Orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

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

_cell_length_a                   9.9779(4)
_cell_length_b                   12.0890(5)
_cell_length_c                   10.2249(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1233.36(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3477
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10197
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2824
_reflns_number_gt                2586
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0202P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.592(9)
_refine_ls_number_reflns         2824
_refine_ls_number_parameters     200
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_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 0.5811(2) 0.3421(2) 0.2708(3) 0.0121(5) Uani 1 1 d . . .
H1A H 0.5734 0.3443 0.3673 0.014 Uiso 1 1 calc R . .
H1B H 0.5697 0.4185 0.2377 0.014 Uiso 1 1 calc R . .
C2 C 0.4123(3) 0.1084(2) -0.1843(3) 0.0137(6) Uani 1 1 d . . .
H2A H 0.3758 0.1748 -0.1403 0.016 Uiso 1 1 calc R . .
H2B H 0.4873 0.1325 -0.2408 0.016 Uiso 1 1 calc R . .
N1 N 0.4720(2) 0.27087(17) 0.2167(2) 0.0121(5) Uani 1 1 d . . .
H1C H 0.4786 0.2686 0.1280 0.018 Uiso 1 1 calc R . .
H1D H 0.3909 0.2994 0.2397 0.018 Uiso 1 1 calc R . .
H1E H 0.4799 0.2012 0.2496 0.018 Uiso 1 1 calc R . .
N2 N 0.3054(2) 0.0589(2) -0.2681(3) 0.0138(5) Uani 1 1 d . . .
H2NA H 0.286(3) 0.106(3) -0.337(3) 0.018(8) Uiso 1 1 d . . .
H2NB H 0.324(3) -0.007(3) -0.286(3) 0.021(9) Uiso 1 1 d . . .
H2NC H 0.227(4) 0.034(3) -0.225(4) 0.041(11) Uiso 1 1 d . . .
O1 O 0.75074(17) 0.28257(15) 0.07827(17) 0.0129(4) Uani 1 1 d . . .
O2 O 0.75959(17) 0.17868(16) 0.29060(18) 0.0114(4) Uani 1 1 d . . .
O3 O 0.84509(17) 0.37783(15) 0.27590(19) 0.0125(4) Uani 1 1 d . . .
O4 O 0.56165(16) 0.08710(14) 0.02826(17) 0.0109(4) Uani 1 1 d . . .
O5 O 0.55687(17) -0.07462(14) -0.13111(19) 0.0137(4) Uani 1 1 d . . .
O6 O 0.85777(16) 0.03086(14) 0.01521(17) 0.0129(4) Uani 1 1 d . . .
O7 O 0.02978(18) 0.39046(15) 0.4719(2) 0.0185(4) Uani 1 1 d D . .
H7A H -0.030(2) 0.389(2) 0.422(3) 0.021(9) Uiso 1 1 d D . .
H7B H 0.104(2) 0.388(2) 0.432(3) 0.029(9) Uiso 1 1 d D . .
O8 O 0.2520(2) 0.40651(18) 0.2812(2) 0.0185(5) Uani 1 1 d . . .
H8A H 0.288(4) 0.469(4) 0.284(4) 0.072(17) Uiso 1 1 d . . .
H8B H 0.197(4) 0.410(3) 0.223(5) 0.041(12) Uiso 1 1 d . . .
O9 O 0.0489(2) 0.4107(2) 0.0935(3) 0.0199(5) Uani 1 1 d . . .
H9A H 0.030(3) 0.463(3) 0.055(3) 0.030(11) Uiso 1 1 d . . .
H9B H -0.011(4) 0.405(4) 0.133(4) 0.054(16) Uiso 1 1 d . . .
O10 O 0.1937(2) 0.21747(18) 0.0318(2) 0.0215(5) Uani 1 1 d D . .
H10A H 0.147(3) 0.174(2) -0.018(3) 0.046(11) Uiso 1 1 d D . .
H10B H 0.151(3) 0.2764(17) 0.036(3) 0.016(8) Uiso 1 1 d D . .
P1 P 0.74709(8) 0.29226(4) 0.22625(10) 0.00835(12) Uani 1 1 d . . .
P2 P 0.47651(6) 0.01405(5) -0.06096(6) 0.00949(14) Uani 1 1 d . . .
Zn1 Zn 0.73432(2) 0.14990(2) -0.02284(3) 0.00831(7) 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 0.0111(13) 0.0096(13) 0.0155(13) -0.0025(10) 0.0003(11) -0.0009(10)
C2 0.0145(14) 0.0115(13) 0.0150(14) 0.0001(11) -0.0044(11) -0.0003(12)
N1 0.0090(11) 0.0124(11) 0.0148(12) 0.0014(10) 0.0014(9) -0.0001(9)
N2 0.0146(12) 0.0122(12) 0.0146(12) 0.0021(12) -0.0034(10) 0.0013(10)
O1 0.0181(10) 0.0115(10) 0.0090(9) -0.0021(8) -0.0011(7) -0.0029(8)
O2 0.0137(9) 0.0118(9) 0.0088(9) 0.0005(7) -0.0009(7) 0.0015(8)
O3 0.0114(9) 0.0126(10) 0.0134(9) -0.0025(7) -0.0024(7) -0.0035(8)
O4 0.0094(9) 0.0115(9) 0.0117(9) -0.0027(7) -0.0002(7) -0.0047(7)
O5 0.0126(9) 0.0146(10) 0.0138(10) -0.0038(8) 0.0009(8) 0.0004(7)
O6 0.0098(9) 0.0148(9) 0.0140(10) 0.0018(7) 0.0021(7) 0.0069(7)
O7 0.0136(9) 0.0282(10) 0.0138(10) 0.0014(10) -0.0038(12) -0.0007(8)
O8 0.0168(11) 0.0144(12) 0.0242(11) 0.0021(9) -0.0030(9) 0.0016(9)
O9 0.0177(12) 0.0205(13) 0.0215(12) 0.0022(10) 0.0019(9) 0.0003(9)
O10 0.0246(12) 0.0179(12) 0.0219(11) 0.0013(9) -0.0005(10) 0.0017(9)
P1 0.0086(3) 0.0083(3) 0.0081(3) 0.0001(4) -0.0007(2) -0.0002(4)
P2 0.0087(3) 0.0099(3) 0.0099(3) -0.0009(3) 0.0004(3) -0.0008(2)
Zn1 0.00784(13) 0.00850(12) 0.00858(12) 0.00015(15) 0.00079(18) 0.00015(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 1.494(3) . ?
C1 P1 1.821(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.493(3) . ?
C2 P2 1.817(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N2 H2NA 0.93(3) . ?
N2 H2NB 0.84(3) . ?
N2 H2NC 0.94(4) . ?
O1 P1 1.518(2) . ?
O1 Zn1 1.9151(18) . ?
O2 P1 1.528(2) . ?
O2 Zn1 1.9400(19) 3_655 ?
O3 P1 1.5113(19) . ?
O4 P2 1.5277(17) . ?
O4 Zn1 1.9539(16) . ?
O5 P2 1.5187(18) . ?
O6 P2 1.5182(17) 4 ?
O6 Zn1 1.9338(16) . ?
O7 H7A 0.782(17) . ?
O7 H7B 0.847(17) . ?
O8 H8A 0.84(4) . ?
O8 H8B 0.81(4) . ?
O9 H9A 0.76(4) . ?
O9 H9B 0.72(4) . ?
O10 H10A 0.869(18) . ?
O10 H10B 0.830(17) . ?
P2 O6 1.5182(17) 4_455 ?
Zn1 O2 1.9401(19) 3_654 ?

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 P1 112.31(17) . . ?
N1 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 P2 113.51(19) . . ?
N2 C2 H2A 108.9 . . ?
P2 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
P2 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C2 N2 H2NA 109.6(19) . . ?
C2 N2 H2NB 110(2) . . ?
H2NA N2 H2NB 118(3) . . ?
C2 N2 H2NC 117(2) . . ?
H2NA N2 H2NC 112(3) . . ?
H2NB N2 H2NC 89(3) . . ?
P1 O1 Zn1 126.91(11) . . ?
P1 O2 Zn1 125.96(12) . 3_655 ?
P2 O4 Zn1 123.73(11) . . ?
P2 O6 Zn1 131.30(11) 4 . ?
H7A O7 H7B 110(3) . . ?
H8A O8 H8B 105(4) . . ?
H9A O9 H9B 99(4) . . ?
H10A O10 H10B 106(3) . . ?
O3 P1 O1 111.85(11) . . ?
O3 P1 O2 114.69(11) . . ?
O1 P1 O2 110.98(11) . . ?
O3 P1 C1 106.15(11) . . ?
O1 P1 C1 107.26(12) . . ?
O2 P1 C1 105.32(12) . . ?
O6 P2 O5 113.70(10) 4_455 . ?
O6 P2 O4 109.53(10) 4_455 . ?
O5 P2 O4 113.36(10) . . ?
O6 P2 C2 107.76(11) 4_455 . ?
O5 P2 C2 107.54(12) . . ?
O4 P2 C2 104.35(11) . . ?
O1 Zn1 O6 117.40(8) . . ?
O1 Zn1 O2 112.20(8) . 3_654 ?
O6 Zn1 O2 108.14(8) . 3_654 ?
O1 Zn1 O4 104.86(7) . . ?
O6 Zn1 O4 102.64(7) . . ?
O2 Zn1 O4 111.11(7) 3_654 . ?

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
Zn1 O1 P1 O3 142.20(13) . . . . ?
Zn1 O1 P1 O2 12.73(17) . . . . ?
Zn1 O1 P1 C1 -101.81(14) . . . . ?
Zn1 O2 P1 O3 49.96(17) 3_655 . . . ?
Zn1 O2 P1 O1 177.90(11) 3_655 . . . ?
Zn1 O2 P1 C1 -66.35(15) 3_655 . . . ?
N1 C1 P1 O3 174.59(18) . . . . ?
N1 C1 P1 O1 54.9(2) . . . . ?
N1 C1 P1 O2 -63.4(2) . . . . ?
Zn1 O4 P2 O6 173.38(11) . . . 4_455 ?
Zn1 O4 P2 O5 45.22(16) . . . . ?
Zn1 O4 P2 C2 -71.48(15) . . . . ?
N2 C2 P2 O6 -52.8(2) . . . 4_455 ?
N2 C2 P2 O5 70.1(2) . . . . ?
N2 C2 P2 O4 -169.20(19) . . . . ?
P1 O1 Zn1 O6 -55.30(15) . . . . ?
P1 O1 Zn1 O2 178.52(12) . . . 3_654 ?
P1 O1 Zn1 O4 57.81(15) . . . . ?
P2 O6 Zn1 O1 -107.99(15) 4 . . . ?
P2 O6 Zn1 O2 20.16(16) 4 . . 3_654 ?
P2 O6 Zn1 O4 137.67(14) 4 . . . ?
P2 O4 Zn1 O1 152.28(12) . . . . ?
P2 O4 Zn1 O6 -84.53(13) . . . . ?
P2 O4 Zn1 O2 30.85(14) . . . 3_654 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.066
