# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_NIZN
_database_code_depnum_ccdc_archive 'CCDC 2239927'
loop_
_audit_author_name
_audit_author_address
'Ranga Rao Gangavarapu'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 N2 O7 Zn, 3(H2 O)'

_chemical_formula_sum            'C19 H20 N2 O10 Zn'
_chemical_formula_weight         501.74

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   7.87050(10)
_cell_length_b                   17.3418(3)
_cell_length_c                   32.3764(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.492(4)
_cell_angle_gamma                90
_cell_volume                     4414.83(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      26.05
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.170
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_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  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27833
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.844
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3896
_reflns_number_gt                3544
_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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'



_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)+(0.0580P)²+35.0628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3896
_refine_ls_number_parameters     310
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.203
_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 0.40755(8) 0.82868(3) 0.51049(2) 0.0393(2) Uani 1 1 d . . . A 1
C1 C 0.4967(6) 0.6775(3) 0.52613(16) 0.0341(11) Uani 1 1 d . . . A 1
C2 C 0.5042(6) 0.6104(3) 0.55532(15) 0.0303(11) Uani 1 1 d . . . A 1
C3 C 0.5884(6) 0.5433(3) 0.54525(15) 0.0283(10) Uani 1 1 d . . . A 1
H3 H 0.640227 0.539668 0.520047 0.034 Uiso 1 1 calc R U . A 1
C4 C 0.5960(6) 0.4813(3) 0.57250(15) 0.0295(11) Uani 1 1 d . . . A 1
C5 C 0.5197(6) 0.4875(3) 0.61029(15) 0.0328(11) Uani 1 1 d . . . A 1
H5 H 0.523356 0.445976 0.628505 0.039 Uiso 1 1 calc R U . A 1
C6 C 0.4381(6) 0.5549(3) 0.62100(15) 0.0331(11) Uani 1 1 d . . . A 1
C7 C 0.4310(6) 0.6163(3) 0.59359(15) 0.0337(11) Uani 1 1 d . . . A 1
H7 H 0.376920 0.661736 0.600790 0.040 Uiso 1 1 calc R U . A 1
C8 C 0.3613(8) 0.5642(3) 0.66208(18) 0.0443(14) Uani 1 1 d . . . A 1
C9 C 0.6966(7) 0.4109(3) 0.56224(16) 0.0349(12) Uani 1 1 d . . . A 1
C10 C 0.5397(9) 0.8081(4) 0.42726(19) 0.0534(17) Uani 1 1 d . . . A 1
H10 H 0.553143 0.757166 0.435858 0.064 Uiso 1 1 calc R U . A 1
C11 C 0.5877(10) 0.8284(4) 0.3886(2) 0.0578(18) Uani 1 1 d . . . A 1
H11 H 0.632071 0.791104 0.371434 0.069 Uiso 1 1 calc R U . A 1
C12 C 0.5711(7) 0.9038(3) 0.37461(16) 0.0397(13) Uani 1 1 d . . . A 1
C13 C 0.5023(7) 0.9561(3) 0.40204(17) 0.0390(12) Uani 1 1 d . . . A 1
H13 H 0.487473 1.007345 0.394272 0.047 Uiso 1 1 calc R U . A 1
C14 C 0.4565(7) 0.9324(3) 0.44022(17) 0.0381(12) Uani 1 1 d . . . A 1
H14 H 0.411440 0.968441 0.458011 0.046 Uiso 1 1 calc R U . A 1
C15 C 0.6251(8) 0.9263(3) 0.33287(17) 0.0424(13) Uani 1 1 d . . . A 1
C16 C 0.6680(14) 0.8719(4) 0.3047(2) 0.094(3) Uani 1 1 d . . . A 1
H16 H 0.659697 0.819782 0.311027 0.113 Uiso 1 1 calc R U . A 1
C17 C 0.7237(14) 0.8945(5) 0.2668(2) 0.096(3) Uani 1 1 d . . . A 1
H17 H 0.753242 0.856548 0.248139 0.116 Uiso 1 1 calc R U . A 1
C18 C 0.6960(10) 1.0192(4) 0.2823(2) 0.0637(19) Uani 1 1 d . . . A 1
H18 H 0.705761 1.070657 0.274716 0.076 Uiso 1 1 calc R U . A 1
C19 C 0.6391(9) 1.0021(4) 0.32080(19) 0.0573(18) Uani 1 1 d . . . A 1
H19 H 0.610291 1.041558 0.338629 0.069 Uiso 1 1 calc R U . A 1
N1 N 0.4740(6) 0.8593(3) 0.45300(13) 0.0365(10) Uani 1 1 d . . . A 1
N2 N 0.7369(8) 0.9662(3) 0.25597(16) 0.0586(15) Uani 1 1 d D . . A 1
H2A H 0.775(9) 0.973(4) 0.2315(11) 0.070 Uiso 1 1 d D U . B 1
O1 O 0.3779(5) 0.7261(2) 0.53197(12) 0.0438(10) Uani 1 1 d . . . A 1
O2 O 0.5984(5) 0.6835(2) 0.49845(13) 0.0494(11) Uani 1 1 d . . . A 1
O3 O 0.7563(5) 0.4104(2) 0.52647(11) 0.0383(9) Uani 1 1 d . . . A 1
O4 O 0.7229(7) 0.3600(3) 0.58852(14) 0.0727(16) Uani 1 1 d . . . A 1
O5 O 0.3536(7) 0.5032(3) 0.68475(13) 0.0639(14) Uani 1 1 d . . . A 1
O6 O 0.3130(7) 0.6276(3) 0.67388(13) 0.0639(13) Uani 1 1 d . . . A 1
O7 O 0.6293(6) 0.8676(3) 0.53992(15) 0.0556(11) Uani 1 1 d D . . A 1
H7A H 0.706(7) 0.845(4) 0.5266(15) 0.067 Uiso 1 1 d D U . C 1
H7B H 0.638(8) 0.853(4) 0.5647(8) 0.067 Uiso 1 1 d D U . D 1
O8 O 0.761(3) 0.2865(5) 0.6613(3) 0.248(9) Uani 1 1 d D . . E 1
H8B H 0.677(19) 0.296(11) 0.645(6) 0.297 Uiso 1 1 d D U . F 1
H8A H 0.79(3) 0.239(4) 0.659(6) 0.297 Uiso 1 1 d D U . G 1
O9 O 0.6229(15) 0.8406(7) 0.6218(3) 0.159(4) Uani 1 1 d D . . H 1
H9A H 0.600(17) 0.793(3) 0.6234(13) 0.190 Uiso 1 1 d D U . I 1
H9B H 0.725(6) 0.849(8) 0.6299(14) 0.190 Uiso 1 1 d D U . J 1
O10 O 0.372(2) 0.3450(7) 0.6921(4) 0.255(8) Uani 1 1 d . . . K 1


_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 1.928(4) . ?
Zn1 O3 1.935(3) 3_455 ?
Zn1 N1 2.026(4) . ?
Zn1 O7 2.065(5) . ?
C1 O2 1.232(6) . ?
C1 O1 1.279(6) . ?
C1 C2 1.498(7) . ?
C2 C3 1.385(7) . ?
C2 C7 1.393(7) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(7) . ?
C4 C9 1.500(7) . ?
C5 C6 1.386(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(7) . ?
C6 C8 1.494(7) . ?
C7 H7 0.9300 . ?
C8 O6 1.230(7) . ?
C8 O5 1.291(7) . ?
C9 O4 1.237(6) . ?
C9 O3 1.269(6) . ?
C10 N1 1.337(7) . ?
C10 C11 1.370(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(8) . ?
C12 C15 1.486(7) . ?
C13 C14 1.366(7) . ?
C13 H13 0.9300 . ?
C14 N1 1.340(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(9) . ?
C15 C19 1.377(8) . ?
C16 C17 1.376(10) . ?
C16 H16 0.9300 . ?
C17 N2 1.297(10) . ?
C17 H17 0.9300 . ?
C18 N2 1.303(9) . ?
C18 C19 1.376(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
N2 H2A 0.86(2) . ?
O7 H7A 0.85(2) . ?
O7 H7B 0.839(19) . ?
O8 H8B 0.85(2) . ?
O8 H8A 0.86(2) . ?
O9 H9A 0.84(2) . ?
O9 H9B 0.85(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 O3 119.59(15) . 3_455 ?
O1 Zn1 N1 127.79(17) . . ?
O3 Zn1 N1 103.91(16) 3_455 . ?
O1 Zn1 O7 104.39(18) . . ?
O3 Zn1 O7 98.89(17) 3_455 . ?
N1 Zn1 O7 95.25(19) . . ?
O2 C1 O1 123.7(5) . . ?
O2 C1 C2 121.1(4) . . ?
O1 C1 C2 115.3(4) . . ?
C3 C2 C7 119.5(5) . . ?
C3 C2 C1 120.6(4) . . ?
C7 C2 C1 119.9(4) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 C9 120.6(4) . . ?
C3 C4 C9 119.8(4) . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 C8 118.7(5) . . ?
C5 C6 C8 121.6(5) . . ?
C6 C7 C2 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O6 C8 O5 122.3(5) . . ?
O6 C8 C6 121.0(5) . . ?
O5 C8 C6 116.7(5) . . ?
O4 C9 O3 124.4(5) . . ?
O4 C9 C4 120.2(5) . . ?
O3 C9 C4 115.3(4) . . ?
N1 C10 C11 121.9(6) . . ?
N1 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 116.0(5) . . ?
C11 C12 C15 121.1(5) . . ?
C13 C12 C15 122.9(5) . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
N1 C14 C13 122.4(5) . . ?
N1 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C19 116.4(6) . . ?
C16 C15 C12 121.1(6) . . ?
C19 C15 C12 122.5(5) . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N2 C17 C16 123.1(7) . . ?
N2 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N2 C18 C19 122.7(7) . . ?
N2 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C15 119.7(6) . . ?
C18 C19 H19 120.1 . . ?
C15 C19 H19 120.1 . . ?
C10 N1 C14 118.3(5) . . ?
C10 N1 Zn1 121.4(4) . . ?
C14 N1 Zn1 120.3(4) . . ?
C17 N2 C18 118.3(6) . . ?
C17 N2 H2A 114(5) . . ?
C18 N2 H2A 128(5) . . ?
C1 O1 Zn1 117.0(3) . . ?
C9 O3 Zn1 120.4(3) . 3_545 ?
Zn1 O7 H7A 103(5) . . ?
Zn1 O7 H7B 112(5) . . ?
H7A O7 H7B 109(3) . . ?
H8B O8 H8A 108(4) . . ?
H9A O9 H9B 111(4) . . ?

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
O2 C1 C2 C3 -19.3(8) . . . . ?
O1 C1 C2 C3 160.0(5) . . . . ?
O2 C1 C2 C7 158.5(5) . . . . ?
O1 C1 C2 C7 -22.2(7) . . . . ?
C7 C2 C3 C4 1.8(8) . . . . ?
C1 C2 C3 C4 179.6(5) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C2 C3 C4 C9 -176.3(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C9 C4 C5 C6 175.0(5) . . . . ?
C4 C5 C6 C7 0.8(8) . . . . ?
C4 C5 C6 C8 -177.5(5) . . . . ?
C5 C6 C7 C2 0.4(8) . . . . ?
C8 C6 C7 C2 178.7(5) . . . . ?
C3 C2 C7 C6 -1.7(8) . . . . ?
C1 C2 C7 C6 -179.5(5) . . . . ?
C7 C6 C8 O6 -9.7(9) . . . . ?
C5 C6 C8 O6 168.6(6) . . . . ?
C7 C6 C8 O5 172.4(6) . . . . ?
C5 C6 C8 O5 -9.3(9) . . . . ?
C5 C4 C9 O4 -5.3(9) . . . . ?
C3 C4 C9 O4 170.4(6) . . . . ?
C5 C4 C9 O3 177.9(5) . . . . ?
C3 C4 C9 O3 -6.4(7) . . . . ?
N1 C10 C11 C12 0.5(12) . . . . ?
C10 C11 C12 C13 -0.5(10) . . . . ?
C10 C11 C12 C15 179.2(6) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C15 C12 C13 C14 -179.3(5) . . . . ?
C12 C13 C14 N1 -0.4(9) . . . . ?
C11 C12 C15 C16 10.1(11) . . . . ?
C13 C12 C15 C16 -170.2(8) . . . . ?
C11 C12 C15 C19 -168.1(7) . . . . ?
C13 C12 C15 C19 11.7(10) . . . . ?
C19 C15 C16 C17 0.8(14) . . . . ?
C12 C15 C16 C17 -177.5(9) . . . . ?
C15 C16 C17 N2 -0.5(18) . . . . ?
N2 C18 C19 C15 0.6(13) . . . . ?
C16 C15 C19 C18 -0.8(11) . . . . ?
C12 C15 C19 C18 177.5(7) . . . . ?
C11 C10 N1 C14 -0.4(10) . . . . ?
C11 C10 N1 Zn1 -178.9(6) . . . . ?
C13 C14 N1 C10 0.3(9) . . . . ?
C13 C14 N1 Zn1 178.8(4) . . . . ?
C16 C17 N2 C18 0.3(16) . . . . ?
C19 C18 N2 C17 -0.3(13) . . . . ?
O2 C1 O1 Zn1 -22.6(7) . . . . ?
C2 C1 O1 Zn1 158.2(4) . . . . ?
O4 C9 O3 Zn1 -2.8(8) . . . 3_545 ?
C4 C9 O3 Zn1 173.8(3) . . . 3_545 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10^a H10^a O2^a 0.93 2.41 3.178(7) 140.0 . yes
C17^a H17^a O6^a 0.93 2.48 3.143(8) 127.9 8_565 yes
N2^a H2A^a O5^a 0.86(2) 1.71(2) 2.574(6) 173(8) 8_565 yes
N2^a H2A^a O6^a 0.86(2) 2.58(6) 3.195(7) 129(6) 8_565 yes
O7^a H7A^a O2^a 0.85(2) 1.84(3) 2.675(6) 167(7) 7_666 yes
O7^a H7B^a O9^a 0.839(19) 1.87(2) 2.696(9) 167(6) . yes
O8^a H8B^a O4^a 0.85(2) 2.2(2) 2.686(10) 119(19) . yes
O8^a H8A^a O6^a 0.86(2) 1.99(8) 2.813(11) 160(20) 3_545 yes
O9^a H9B^a O10^a 0.85(2) 2.28(4) 2.94(2) 135(4) 3 yes

_refine_diff_density_max         0.880
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.100

# start Validation Reply Form
_vrf_PLAT306_NIZN                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O10 Check 
RESPONSE: water solvent is disordered. Hence could not locate its 
hydrogens. 
;
_vrf_PLAT420_NIZN                
;
PROBLEM: D-H Without Acceptor       O9       --H9A      .     Please Check 
RESPONSE: Due to disorder in water positions, the refined position of
hydrogen may not be in a geometry to show H-bond interaction.
;
# end Validation Reply Form


