# Electronic Supplementary Material (ESI) for ChemComm.
# 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_NTHU-17
_audit_block_doi                 10.5517/ccdc.csd.cc1z566k
_database_code_depnum_ccdc_archive 'CCDC 1822248'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 N O8 P Zn2'
_chemical_formula_weight         405.85

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                   17.0712(11)
_cell_length_b                   6.5675(4)
_cell_length_c                   9.5925(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.974(2)
_cell_angle_gamma                90
_cell_volume                     1075.31(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5652
_cell_measurement_theta_min      3.573
_cell_measurement_theta_max      28.29

_exptl_crystal_description       Lamellar
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    4.652
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7962
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            9510
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.581
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2654
_reflns_number_gt                2317
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_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)+(0.0214P)²+2.2288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2654
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Zn1 Zn 0.44192(2) -0.34371(5) 0.57731(3) 0.00622(8) Uani 1 1 d . . . . .
Zn2 Zn 0.62233(2) -0.05197(5) 0.61743(3) 0.00774(9) Uani 1 1 d . . . . .
P1 P 0.54874(4) -0.33878(11) 0.84813(6) 0.00546(14) Uani 1 1 d . . . . .
O1 O 0.47023(11) -0.3909(3) 0.77464(18) 0.0074(4) Uani 1 1 d . . . . .
O2 O 0.57761(11) -0.5287(3) 0.93053(18) 0.0068(4) Uani 1 1 d . . . . .
O3 O 0.61128(11) -0.2734(3) 0.74813(18) 0.0084(4) Uani 1 1 d . . . . .
O4 O 0.53480(11) -0.1700(3) 0.95720(18) 0.0075(4) Uani 1 1 d . . . . .
O5 O 0.66450(12) 0.4047(3) 0.49742(19) 0.0099(4) Uani 1 1 d . . . . .
O6 O 0.69320(12) 0.1769(3) 0.6657(2) 0.0126(4) Uani 1 1 d . . . . .
O7 O 0.98100(15) 0.7605(4) 0.9655(2) 0.0281(6) Uani 1 1 d . . . . .
O8 O 0.93703(15) 1.0341(4) 0.8509(3) 0.0293(6) Uani 1 1 d . . . . .
C1 C 0.70241(16) 0.3439(4) 0.6043(3) 0.0090(5) Uani 1 1 d . . . . .
C2 C 0.76487(17) 0.4812(5) 0.6643(3) 0.0107(6) Uani 1 1 d . . . . .
C3 C 0.77469(17) 0.6850(5) 0.6250(3) 0.0112(6) Uani 1 1 d . . . . .
C4 C 0.81498(18) 0.3961(5) 0.7663(3) 0.0141(6) Uani 1 1 d . . . . .
C5 C 0.83229(18) 0.8026(5) 0.6923(3) 0.0131(6) Uani 1 1 d . . . . .
C6 C 0.87264(18) 0.5124(5) 0.8309(3) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.88056(17) 0.7152(5) 0.7951(3) 0.0134(6) Uani 1 1 d . . . . .
C8 C 0.93765(18) 0.8418(5) 0.8768(3) 0.0160(6) Uani 1 1 d . . . . .
N1 N 0.72367(15) 0.7832(4) 0.5261(2) 0.0118(5) Uani 1 1 d . . . . .
H1 H 0.7505 0.8787 0.4771 0.050 Uiso 1 1 d . . . . .
H2 H 0.7014 0.6883 0.4722 0.050 Uiso 1 1 d . . . . .
H3 H 0.8046 0.2576 0.7943 0.050 Uiso 1 1 d . . . . .
H4 H 0.9038 0.4532 0.9145 0.050 Uiso 1 1 d . . . . .
H5 H 0.8437 0.9333 0.6596 0.050 Uiso 1 1 d . . . . .
H6 H 0.9662 1.1062 0.9139 0.050 Uiso 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
Zn1 O1 1.9701(17) . ?
Zn1 O4 1.9777(19) 4 ?
Zn1 O5 1.9825(19) 3_656 ?
Zn1 O2 2.096(2) 2_656 ?
Zn1 O4 2.206(2) 2_646 ?
Zn2 O3 1.9312(19) . ?
Zn2 O6 1.979(2) . ?
Zn2 O2 2.0078(17) 4 ?
Zn2 O1 2.1779(19) 2_656 ?
Zn2 N1 2.232(3) 1_545 ?
P1 O3 1.510(2) . ?
P1 O1 1.5422(19) . ?
P1 O4 1.545(2) . ?
P1 O2 1.553(2) . ?
O1 Zn2 2.1778(19) 2_646 ?
O2 Zn2 2.0079(17) 4_556 ?
O2 Zn1 2.096(2) 2_646 ?
O4 Zn1 1.9777(19) 4_556 ?
O4 Zn1 2.206(2) 2_656 ?
O5 C1 1.267(3) . ?
O5 Zn1 1.9826(19) 3_656 ?
O6 C1 1.256(4) . ?
O7 C8 1.239(4) . ?
O8 C8 1.287(4) . ?
O8 H6 0.9092 . ?
C1 C2 1.503(4) . ?
C2 C3 1.401(4) . ?
C2 C4 1.405(4) . ?
C3 C5 1.400(4) . ?
C3 N1 1.430(4) . ?
C4 C6 1.384(4) . ?
C4 H3 0.9656 . ?
C5 C7 1.398(4) . ?
C5 H5 0.9353 . ?
C6 C7 1.383(4) . ?
C6 H4 1.0309 . ?
C7 C8 1.493(4) . ?
N1 Zn2 2.232(3) 1_565 ?
N1 H1 0.9118 . ?
N1 H2 0.8910 . ?

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 O4 112.39(8) . 4 ?
O1 Zn1 O5 121.59(8) . 3_656 ?
O4 Zn1 O5 122.50(8) 4 3_656 ?
O1 Zn1 O2 103.06(8) . 2_656 ?
O4 Zn1 O2 93.60(8) 4 2_656 ?
O5 Zn1 O2 92.41(8) 3_656 2_656 ?
O1 Zn1 O4 87.10(7) . 2_646 ?
O4 Zn1 O4 78.97(9) 4 2_646 ?
O5 Zn1 O4 85.17(8) 3_656 2_646 ?
O2 Zn1 O4 169.21(7) 2_656 2_646 ?
O3 Zn2 O6 119.08(8) . . ?
O3 Zn2 O2 137.61(8) . 4 ?
O6 Zn2 O2 103.29(8) . 4 ?
O3 Zn2 O1 88.70(8) . 2_656 ?
O6 Zn2 O1 88.03(8) . 2_656 ?
O2 Zn2 O1 91.62(7) 4 2_656 ?
O3 Zn2 N1 88.55(9) . 1_545 ?
O6 Zn2 N1 89.16(9) . 1_545 ?
O2 Zn2 N1 93.62(8) 4 1_545 ?
O1 Zn2 N1 174.51(7) 2_656 1_545 ?
O3 P1 O1 113.03(10) . . ?
O3 P1 O4 110.16(11) . . ?
O1 P1 O4 109.03(11) . . ?
O3 P1 O2 109.29(11) . . ?
O1 P1 O2 108.68(11) . . ?
O4 P1 O2 106.43(10) . . ?
P1 O1 Zn1 126.96(12) . . ?
P1 O1 Zn2 121.49(10) . 2_646 ?
Zn1 O1 Zn2 111.42(8) . 2_646 ?
P1 O2 Zn2 110.79(11) . 4_556 ?
P1 O2 Zn1 136.52(11) . 2_646 ?
Zn2 O2 Zn1 110.51(8) 4_556 2_646 ?
P1 O3 Zn2 134.81(12) . . ?
P1 O4 Zn1 124.14(12) . 4_556 ?
P1 O4 Zn1 124.41(11) . 2_656 ?
Zn1 O4 Zn1 101.03(9) 4_556 2_656 ?
C1 O5 Zn1 132.92(19) . 3_656 ?
C1 O6 Zn2 129.38(18) . . ?
C8 O8 H6 112.3 . . ?
O6 C1 O5 126.0(3) . . ?
O6 C1 C2 116.0(2) . . ?
O5 C1 C2 118.0(3) . . ?
C3 C2 C4 119.6(3) . . ?
C3 C2 C1 123.9(3) . . ?
C4 C2 C1 116.6(3) . . ?
C5 C3 C2 119.3(3) . . ?
C5 C3 N1 118.1(3) . . ?
C2 C3 N1 122.3(3) . . ?
C6 C4 C2 120.8(3) . . ?
C6 C4 H3 121.9 . . ?
C2 C4 H3 117.1 . . ?
C7 C5 C3 120.0(3) . . ?
C7 C5 H5 119.3 . . ?
C3 C5 H5 120.0 . . ?
C7 C6 C4 119.5(3) . . ?
C7 C6 H4 120.3 . . ?
C4 C6 H4 119.6 . . ?
C6 C7 C5 120.8(3) . . ?
C6 C7 C8 118.2(3) . . ?
C5 C7 C8 120.9(3) . . ?
O7 C8 O8 123.9(3) . . ?
O7 C8 C7 119.8(3) . . ?
O8 C8 C7 116.3(3) . . ?
C3 N1 Zn2 115.20(18) . 1_565 ?
C3 N1 H1 110.3 . . ?
Zn2 N1 H1 105.6 1_565 . ?
C3 N1 H2 108.5 . . ?
Zn2 N1 H2 103.9 1_565 . ?
H1 N1 H2 113.3 . . ?

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.114



####################################################################### 
# 
# 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_A2_400C_1hr_a
_database_code_depnum_ccdc_archive 'CCDC 1881501'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 N O8 P Zn2'
_chemical_formula_weight         405.85

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                   16.8677(7)
_cell_length_b                   6.5703(3)
_cell_length_c                   9.6035(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.205(2)
_cell_angle_gamma                90
_cell_volume                     1064.31(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3377
_cell_measurement_theta_min      3.3276
_cell_measurement_theta_max      26.3304

_exptl_crystal_description       Lamellar
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.700
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8924
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            8940
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_full        25.242
_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             2172
_reflns_number_gt                1897
_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       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0176P)²+1.4192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2172
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.44114(2) -0.34373(4) 0.57899(3) 0.00539(8) Uani 1 1 d . . . . .
Zn2 Zn 0.62411(2) -0.05173(4) 0.61436(3) 0.00629(8) Uani 1 1 d . . . . .
P1 P 0.54934(4) -0.33897(9) 0.84715(6) 0.00475(14) Uani 1 1 d . . . . .
O1 O 0.46981(10) -0.3910(2) 0.77550(17) 0.0066(4) Uani 1 1 d . . . . .
O2 O 0.57886(10) -0.5290(2) 0.92882(17) 0.0054(4) Uani 1 1 d . . . . .
O3 O 0.61278(10) -0.2737(3) 0.74525(18) 0.0074(4) Uani 1 1 d . . . . .
O4 O 0.53538(10) -0.1706(2) 0.95656(17) 0.0063(4) Uani 1 1 d . . . . .
O5 O 0.66674(10) 0.4057(3) 0.49255(19) 0.0089(4) Uani 1 1 d . . . . .
O6 O 0.69556(11) 0.1782(3) 0.66078(19) 0.0108(4) Uani 1 1 d . . . . .
O7 O 0.98845(13) 0.7548(3) 0.9501(2) 0.0270(5) Uani 1 1 d . . . . .
O8 O 0.93444(13) 1.0363(3) 0.8620(2) 0.0276(5) Uani 1 1 d . . . . .
C1 C 0.70509(15) 0.3456(4) 0.5984(3) 0.0078(5) Uani 1 1 d . . . . .
C2 C 0.76831(15) 0.4814(4) 0.6571(3) 0.0100(5) Uani 1 1 d . . . . .
C3 C 0.77785(15) 0.6875(4) 0.6192(3) 0.0088(5) Uani 1 1 d . . . . .
C4 C 0.83550(16) 0.8038(4) 0.6866(3) 0.0107(5) Uani 1 1 d . . . . .
C5 C 0.88444(16) 0.7174(4) 0.7879(3) 0.0128(6) Uani 1 1 d . . . . .
C6 C 0.87742(16) 0.5122(4) 0.8220(3) 0.0135(6) Uani 1 1 d . . . . .
C7 C 0.81880(16) 0.3978(4) 0.7579(3) 0.0128(6) Uani 1 1 d . . . . .
C8 C 0.94017(16) 0.8451(4) 0.8712(3) 0.0153(6) Uani 1 1 d . . . . .
N1 N 0.72659(13) 0.7843(3) 0.5213(2) 0.0098(5) Uani 1 1 d . . . . .
H1 H 0.8421 0.9548 0.6698 0.050 Uiso 1 1 d . . . . .
H2 H 0.9178 0.4573 0.8950 0.050 Uiso 1 1 d . . . . .
H3 H 0.8137 0.2557 0.7764 0.050 Uiso 1 1 d . . . . .
H4 H 0.7532 0.8739 0.4674 0.050 Uiso 1 1 d . . . . .
H5 H 0.7078 0.7000 0.4569 0.050 Uiso 1 1 d . . . . .
H6 H 1.0142 0.8204 1.0032 0.050 Uiso 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
Zn1 O1 1.9710(17) . ?
Zn1 O4 1.9829(17) 4 ?
Zn1 O5 1.9850(18) 3_656 ?
Zn1 O2 2.0968(16) 2_656 ?
Zn1 O4 2.2106(17) 2_646 ?
Zn2 O3 1.9350(17) . ?
Zn2 O6 1.9825(18) . ?
Zn2 O2 2.0072(17) 4 ?
Zn2 O1 2.1809(17) 2_656 ?
Zn2 N1 2.227(2) 1_545 ?
P1 O3 1.5147(18) . ?
P1 O1 1.5439(18) . ?
P1 O4 1.5444(17) . ?
P1 O2 1.5551(17) . ?
O1 Zn2 2.1808(17) 2_646 ?
O2 Zn2 2.0072(17) 4_556 ?
O2 Zn1 2.0968(16) 2_646 ?
O4 Zn1 1.9828(17) 4_556 ?
O4 Zn1 2.2106(17) 2_656 ?
O5 C1 1.266(3) . ?
O5 Zn1 1.9851(18) 3_656 ?
O6 C1 1.263(3) . ?
O7 C8 1.259(3) . ?
O7 H6 0.7958 . ?
O8 C8 1.264(3) . ?
C1 C2 1.499(4) . ?
C2 C7 1.399(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.394(4) . ?
C3 N1 1.425(3) . ?
C4 C5 1.394(4) . ?
C4 H1 1.0114 . ?
C5 C6 1.393(4) . ?
C5 C8 1.491(4) . ?
C6 C7 1.385(4) . ?
C6 H2 1.0403 . ?
C7 H3 0.9541 . ?
N1 Zn2 2.227(2) 1_565 ?
N1 H4 0.9044 . ?
N1 H5 0.8878 . ?

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 O4 112.38(7) . 4 ?
O1 Zn1 O5 121.37(7) . 3_656 ?
O4 Zn1 O5 122.71(7) 4 3_656 ?
O1 Zn1 O2 103.21(7) . 2_656 ?
O4 Zn1 O2 93.51(7) 4 2_656 ?
O5 Zn1 O2 92.46(7) 3_656 2_656 ?
O1 Zn1 O4 87.22(7) . 2_646 ?
O4 Zn1 O4 79.06(7) 4 2_646 ?
O5 Zn1 O4 84.93(7) 3_656 2_646 ?
O2 Zn1 O4 169.00(6) 2_656 2_646 ?
O3 Zn2 O6 119.31(7) . . ?
O3 Zn2 O2 137.53(7) . 4 ?
O6 Zn2 O2 103.14(7) . 4 ?
O3 Zn2 O1 88.64(7) . 2_656 ?
O6 Zn2 O1 87.93(7) . 2_656 ?
O2 Zn2 O1 91.61(7) 4 2_656 ?
O3 Zn2 N1 88.55(8) . 1_545 ?
O6 Zn2 N1 89.25(8) . 1_545 ?
O2 Zn2 N1 93.72(7) 4 1_545 ?
O1 Zn2 N1 174.42(7) 2_656 1_545 ?
O3 P1 O1 112.92(10) . . ?
O3 P1 O4 110.27(10) . . ?
O1 P1 O4 109.11(10) . . ?
O3 P1 O2 109.13(10) . . ?
O1 P1 O2 108.86(9) . . ?
O4 P1 O2 106.33(9) . . ?
P1 O1 Zn1 126.99(10) . . ?
P1 O1 Zn2 121.51(10) . 2_646 ?
Zn1 O1 Zn2 111.38(8) . 2_646 ?
P1 O2 Zn2 110.84(9) . 4_556 ?
P1 O2 Zn1 136.26(10) . 2_646 ?
Zn2 O2 Zn1 110.67(8) 4_556 2_646 ?
P1 O3 Zn2 134.81(11) . . ?
P1 O4 Zn1 124.19(10) . 4_556 ?
P1 O4 Zn1 124.26(10) . 2_656 ?
Zn1 O4 Zn1 100.94(7) 4_556 2_656 ?
C1 O5 Zn1 132.77(17) . 3_656 ?
C1 O6 Zn2 129.43(17) . . ?
C8 O7 H6 118.8 . . ?
O6 C1 O5 126.0(2) . . ?
O6 C1 C2 115.5(2) . . ?
O5 C1 C2 118.5(2) . . ?
C7 C2 C3 119.0(2) . . ?
C7 C2 C1 117.2(2) . . ?
C3 C2 C1 123.8(2) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 N1 118.9(2) . . ?
C2 C3 N1 121.9(2) . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H1 116.5 . . ?
C3 C4 H1 122.7 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 C8 118.2(2) . . ?
C4 C5 C8 121.0(2) . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H2 125.2 . . ?
C5 C6 H2 116.0 . . ?
C6 C7 C2 121.7(2) . . ?
C6 C7 H3 120.9 . . ?
C2 C7 H3 117.3 . . ?
O7 C8 O8 124.0(3) . . ?
O7 C8 C5 117.6(2) . . ?
O8 C8 C5 118.3(2) . . ?
C3 N1 Zn2 114.90(16) . 1_565 ?
C3 N1 H4 111.5 . . ?
Zn2 N1 H4 107.6 1_565 . ?
C3 N1 H5 113.3 . . ?
Zn2 N1 H5 107.8 1_565 . ?
H4 N1 H5 100.6 . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.087

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_A2_440C_1hr_a
_database_code_depnum_ccdc_archive 'CCDC 1881502'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7.35 H5 N O6.69 P Zn2'
_chemical_formula_weight         376.07

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'
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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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                   16.7292(12)
_cell_length_b                   6.5166(5)
_cell_length_c                   9.6364(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.977(3)
_cell_angle_gamma                90
_cell_volume                     1050.38(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3828
_cell_measurement_theta_min      2.4353
_cell_measurement_theta_max      28.2561

_exptl_crystal_description       Lamellar
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    4.743
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7766
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            8326
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.435
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2619
_reflns_number_gt                2164
_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       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0645P)²+2.7319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2619
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_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
Zn1 Zn 0.55906(3) 0.84406(7) 0.42240(4) 0.01442(15) Uani 1 1 d . . . . .
Zn2 Zn 0.37431(3) 0.55060(8) 0.38310(4) 0.01830(16) Uani 1 1 d . . . . .
P1 P 0.44989(7) 0.83844(14) 0.15228(9) 0.0114(2) Uani 1 1 d . . . . .
O1 O 0.52969(19) 0.8901(4) 0.2248(3) 0.0160(6) Uani 1 1 d . . . . .
O2 O 0.42044(19) 1.0297(4) 0.0697(3) 0.0154(6) Uani 1 1 d . . . . .
O3 O 0.38582(19) 0.7721(4) 0.2519(3) 0.0173(6) Uani 1 1 d . . . . .
O4 O 0.46383(19) 0.6698(4) 0.0426(3) 0.0158(6) Uani 1 1 d . . . . .
O5 O 0.3324(2) 0.0982(5) 0.5003(3) 0.0249(7) Uani 1 1 d . . . . .
O6 O 0.3012(2) 0.3233(5) 0.3319(4) 0.0297(8) Uani 1 1 d . . . . .
C1 C 0.2920(3) 0.1560(7) 0.3952(5) 0.0217(9) Uani 1 1 d . . . . .
C2 C 0.2285(3) 0.0160(8) 0.3403(5) 0.0251(10) Uani 1 1 d . . . . .
C3 C 0.2185(3) -0.1876(8) 0.3831(5) 0.0262(10) Uani 1 1 d . . . . .
C4 C 0.1573(4) -0.3058(9) 0.3245(7) 0.0401(13) Uani 1 1 d . . . . .
C5 C 0.1058(4) -0.2240(11) 0.2253(8) 0.0520(17) Uani 1 1 d . . . . .
C6 C 0.1153(4) -0.0199(11) 0.1824(7) 0.0506(17) Uani 1 1 d . . . . .
C7 C 0.1754(3) 0.0968(9) 0.2400(6) 0.0363(12) Uani 1 1 d . . . . .
N1 N 0.2722(3) -0.2831(6) 0.4792(4) 0.0258(9) Uani 1 1 d . . . . .
C8 C 0.0544(11) -0.333(3) 0.141(2) 0.051(5) Uani 0.347(11) 1 d . . P . .
O7 O -0.0018(10) -0.252(3) 0.0648(18) 0.077(6) Uani 0.347(11) 1 d . . P . .
O8 O 0.0642(12) -0.528(3) 0.131(2) 0.096(8) Uani 0.347(11) 1 d . . P . .
H1 H 0.2391 -0.3544 0.5292 0.050 Uiso 1 1 d . . . . .
H4 H 0.0736 0.0176 0.1334 0.050 Uiso 1 1 d . . . . .
H2 H 0.2924 -0.1771 0.5298 0.050 Uiso 1 1 d . . . . .
H3 H 0.1834 0.2465 0.2066 0.050 Uiso 1 1 d . . . . .
H5 H 0.1568 -0.4601 0.3336 0.050 Uiso 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
Zn1 O1 1.981(3) . ?
Zn1 O5 1.987(3) 3_666 ?
Zn1 O4 1.988(3) 4_576 ?
Zn1 O2 2.078(3) 2_645 ?
Zn1 O4 2.184(3) 2_655 ?
Zn2 O3 1.931(3) . ?
Zn2 O6 1.979(3) . ?
Zn2 O2 2.014(3) 4_576 ?
Zn2 O1 2.193(3) 2_645 ?
Zn2 N1 2.236(4) 1_565 ?
P1 O3 1.514(3) . ?
P1 O1 1.534(3) . ?
P1 O4 1.545(3) . ?
P1 O2 1.554(3) . ?
O1 Zn2 2.193(3) 2_655 ?
O2 Zn2 2.014(3) 4_575 ?
O2 Zn1 2.078(3) 2_655 ?
O4 Zn1 1.988(3) 4_575 ?
O4 Zn1 2.184(3) 2_645 ?
O5 C1 1.265(5) . ?
O5 Zn1 1.987(3) 3_666 ?
O6 C1 1.260(6) . ?
C1 C2 1.491(7) . ?
C2 C3 1.400(7) . ?
C2 C7 1.404(7) . ?
C3 C4 1.393(8) . ?
C3 N1 1.423(6) . ?
C4 C5 1.382(9) . ?
C4 H5 1.0095 . ?
C5 C8 1.37(2) . ?
C5 C6 1.403(10) . ?
C6 C7 1.371(9) . ?
C6 H4 0.8701 . ?
C7 H3 1.0367 . ?
N1 Zn2 2.236(4) 1_545 ?
N1 H1 0.8742 . ?
N1 H2 0.9072 . ?
C8 O8 1.29(2) . ?
C8 O7 1.30(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
O1 Zn1 O5 122.80(13) . 3_666 ?
O1 Zn1 O4 112.26(12) . 4_576 ?
O5 Zn1 O4 121.78(12) 3_666 4_576 ?
O1 Zn1 O2 102.85(11) . 2_645 ?
O5 Zn1 O2 91.37(13) 3_666 2_645 ?
O4 Zn1 O2 93.87(11) 4_576 2_645 ?
O1 Zn1 O4 87.70(11) . 2_655 ?
O5 Zn1 O4 85.39(13) 3_666 2_655 ?
O4 Zn1 O4 79.03(12) 4_576 2_655 ?
O2 Zn1 O4 168.99(10) 2_645 2_655 ?
O3 Zn2 O6 117.68(13) . . ?
O3 Zn2 O2 137.55(12) . 4_576 ?
O6 Zn2 O2 104.74(13) . 4_576 ?
O3 Zn2 O1 87.95(11) . 2_645 ?
O6 Zn2 O1 88.83(14) . 2_645 ?
O2 Zn2 O1 91.54(11) 4_576 2_645 ?
O3 Zn2 N1 89.67(13) . 1_565 ?
O6 Zn2 N1 89.58(15) . 1_565 ?
O2 Zn2 N1 92.27(13) 4_576 1_565 ?
O1 Zn2 N1 176.14(13) 2_645 1_565 ?
O3 P1 O1 113.19(16) . . ?
O3 P1 O4 110.33(17) . . ?
O1 P1 O4 109.11(17) . . ?
O3 P1 O2 109.38(17) . . ?
O1 P1 O2 108.84(17) . . ?
O4 P1 O2 105.70(15) . . ?
P1 O1 Zn1 127.18(17) . . ?
P1 O1 Zn2 121.84(15) . 2_655 ?
Zn1 O1 Zn2 110.86(14) . 2_655 ?
P1 O2 Zn2 111.22(15) . 4_575 ?
P1 O2 Zn1 136.16(18) . 2_655 ?
Zn2 O2 Zn1 110.43(12) 4_575 2_655 ?
P1 O3 Zn2 135.09(19) . . ?
P1 O4 Zn1 124.24(18) . 4_575 ?
P1 O4 Zn1 123.83(15) . 2_645 ?
Zn1 O4 Zn1 100.97(12) 4_575 2_645 ?
C1 O5 Zn1 135.7(3) . 3_666 ?
C1 O6 Zn2 127.3(3) . . ?
O6 C1 O5 125.3(4) . . ?
O6 C1 C2 116.7(4) . . ?
O5 C1 C2 118.0(4) . . ?
C3 C2 C7 118.8(5) . . ?
C3 C2 C1 124.3(4) . . ?
C7 C2 C1 117.0(5) . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 N1 118.3(5) . . ?
C2 C3 N1 121.9(5) . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H5 116.0 . . ?
C3 C4 H5 121.5 . . ?
C8 C5 C4 125.9(10) . . ?
C8 C5 C6 113.0(10) . . ?
C4 C5 C6 119.8(6) . . ?
C7 C6 C5 119.5(6) . . ?
C7 C6 H4 129.7 . . ?
C5 C6 H4 109.5 . . ?
C6 C7 C2 121.5(6) . . ?
C6 C7 H3 119.6 . . ?
C2 C7 H3 118.9 . . ?
C3 N1 Zn2 114.9(3) . 1_545 ?
C3 N1 H1 101.0 . . ?
Zn2 N1 H1 117.8 1_545 . ?
C3 N1 H2 104.0 . . ?
Zn2 N1 H2 108.2 1_545 . ?
H1 N1 H2 110.0 . . ?
O8 C8 O7 116.9(19) . . ?
O8 C8 C5 118.6(16) . . ?
O7 C8 C5 124.4(17) . . ?

_refine_diff_density_max         2.501
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.172

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 'Hydrothermal synthesis'
