# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2220643'
loop_
_audit_author_name
_audit_author_address
'Dr. Monu Joy'
;The University of Texas at Dallas
United States of America
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 N2 Ni O12, 14(H2O)'
_chemical_formula_sum            'C26 H49.98 N2 Ni O26'
_chemical_formula_weight         865.37

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'
Ni Ni 0.3393 1.1124 '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'

_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                   27.238(3)
_cell_length_b                   6.9170(6)
_cell_length_c                   21.7928(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.872(4)
_cell_angle_gamma                90
_cell_volume                     4067.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3039
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.7

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.569
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22076
_diffrn_reflns_av_unetI/netI     0.1071
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5061
_reflns_number_gt                2747
_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 APEX-II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0903P)²+39.1337P] 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         5061
_refine_ls_number_parameters     329
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.1055
_refine_ls_wR_factor_ref         0.2818
_refine_ls_wR_factor_gt          0.2430
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.075
_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
C1 C 0.4545(2) 0.6687(9) 0.3833(2) 0.0327(12) Uani 1 1 d . U . . .
C2 C 0.4879(2) 0.7155(8) 0.4429(2) 0.0264(10) Uani 1 1 d . U . . .
C3 C 0.5384(2) 0.7207(8) 0.4441(2) 0.0276(11) Uani 1 1 d . U . . .
H3 H 0.552705 0.700537 0.407195 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5681(2) 0.7555(8) 0.4993(2) 0.0274(11) Uani 1 1 d . U . . .
C5 C 0.5490(2) 0.7889(8) 0.5539(2) 0.0273(10) Uani 1 1 d . U . . .
H5 H 0.570466 0.813340 0.591229 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4984(2) 0.7861(8) 0.5534(2) 0.0267(10) Uani 1 1 d . U . . .
C7 C 0.4678(2) 0.7474(8) 0.4980(2) 0.0263(10) Uani 1 1 d . U . . .
H7 H 0.432878 0.742643 0.497535 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4773(2) 0.8206(9) 0.6128(2) 0.0341(13) Uani 1 1 d D U . . .
C9 C 0.6422(2) 0.8781(12) 0.4626(3) 0.0465(14) Uani 1 1 d . U . . .
H9 H 0.621563 0.961634 0.435723 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6924(2) 0.8799(12) 0.4625(3) 0.0510(14) Uani 1 1 d . U . . .
H10 H 0.706711 0.967759 0.436461 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7227(2) 0.7533(12) 0.5004(3) 0.0455(14) Uani 1 1 d . U . . .
C12 C 0.7000(2) 0.6323(12) 0.5393(3) 0.0521(14) Uani 1 1 d . U . . .
H12 H 0.719621 0.547226 0.566799 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6496(2) 0.6358(12) 0.5380(3) 0.0478(14) Uani 1 1 d . U . . .
H13 H 0.634298 0.550289 0.563810 0.057 Uiso 1 1 calc R U . . .
N1 N 0.62189(18) 0.7573(8) 0.5011(2) 0.0371(11) Uani 1 1 d . U . . .
Ni1 Ni 0.500000 0.86498(18) 0.750000 0.0399(4) Uani 1 2 d DS T P . .
O1 O 0.40874(17) 0.6599(8) 0.38461(18) 0.0490(13) Uani 1 1 d . . . . .
O2 O 0.47565(16) 0.6460(7) 0.33677(17) 0.0389(10) Uani 1 1 d . . . . .
O3A O 0.4313(5) 0.843(7) 0.6141(13) 0.036(4) Uani 0.52(11) 1 d D U P A 1
O3B O 0.4309(5) 0.779(8) 0.6091(14) 0.035(5) Uani 0.48(11) 1 d D U P A 2
O4 O 0.50879(17) 0.8572(7) 0.65920(17) 0.0410(11) Uani 1 1 d . . . . .
O5 O 0.4781(3) 0.5911(12) 0.7353(4) 0.040(2) Uani 0.5 1 d . . P B -1
H5A H 0.503483 0.517760 0.728545 0.060 Uiso 0.5 1 d R U P B -1
H5B H 0.469029 0.541654 0.769530 0.060 Uiso 0.5 1 d R U P B -1
O6 O 0.5315(3) 1.1444(14) 0.7662(3) 0.042(2) Uani 0.5 1 d . U P B -1
H6A H 0.507910 1.234862 0.770268 0.064 Uiso 0.5 1 d R U P B -1
H6B H 0.545001 1.189419 0.732830 0.064 Uiso 0.5 1 d R U P B -1
O7A O 0.5762(3) 0.7919(17) 0.7678(4) 0.049(3) Uani 0.545(13) 1 d DG U P B 1
H7AA H 0.599248 0.815291 0.744961 0.074 Uiso 0.545(13) 1 d DG U P B 1
H7AB H 0.590750 0.720240 0.797894 0.074 Uiso 0.545(13) 1 d DG U P B 1
O7B O 0.5717(3) 0.9548(19) 0.7693(4) 0.044(3) Uani 0.455(13) 1 d D U P B 2
H7BA H 0.574070 1.081528 0.763189 0.066 Uiso 0.455(13) 1 d R U P B 2
H7BB H 0.582758 0.941137 0.809371 0.066 Uiso 0.455(13) 1 d R U P B 2
O8A O 0.3664(4) 0.5025(17) 0.2806(4) 0.070(3) Uani 0.668(16) 1 d . U P C 1
O8B O 0.3789(7) 0.370(4) 0.2865(8) 0.067(4) Uani 0.332(16) 1 d . U P C 2
O9A O 0.3647(6) 0.780(3) 0.1881(8) 0.072(4) Uani 0.62(3) 1 d . U P D 1
O9B O 0.3784(12) 0.702(5) 0.2008(14) 0.081(5) Uani 0.38(3) 1 d G U P D 2
H9BA H 0.354303 0.639269 0.179046 0.122 Uiso 0.38(3) 1 d G U P D 2
H9BB H 0.404952 0.638306 0.195058 0.122 Uiso 0.38(3) 1 d G U P D 2
O10 O 0.3523(2) 0.4608(13) 0.1014(3) 0.087(2) Uani 1 1 d G . . . .
H10A H 0.356805 0.375320 0.073580 0.131 Uiso 1 1 d G U . . .
H10B H 0.381849 0.494495 0.117703 0.131 Uiso 1 1 d G U . . .
O11 O 0.2816(3) 0.9720(16) 0.1934(4) 0.114(3) Uani 1 1 d G . . . .
H11A H 0.250316 0.950659 0.195617 0.172 Uiso 1 1 d G U . . .
H11B H 0.282238 1.089666 0.179429 0.172 Uiso 1 1 d G U . . .
O12 O 0.2036(3) 0.7136(16) 0.1996(4) 0.126(3) Uani 1 1 d . . . . .
O13 O 0.1673(3) 0.4408(13) 0.1044(3) 0.101(2) Uani 1 1 d G . . . .
H13A H 0.167401 0.354690 0.075273 0.152 Uiso 1 1 d G U . . .
H13B H 0.188338 0.397380 0.134844 0.152 Uiso 1 1 d G U . . .
O14A O 0.2514(9) 0.302(3) 0.0545(13) 0.084(5) Uani 0.300(13) 1 d . U P E 2
O14B O 0.2625(3) 0.2683(14) 0.1058(5) 0.077(3) Uani 0.700(13) 1 d G U P E 1
H14A H 0.236413 0.336092 0.110489 0.116 Uiso 0.700(13) 1 d G U P E 1
H14B H 0.282624 0.350880 0.092021 0.116 Uiso 0.700(13) 1 d G U P E 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
C1 O2 1.242(7) . ?
C1 O1 1.252(7) . ?
C1 C2 1.515(8) . ?
C2 C3 1.374(8) . ?
C2 C7 1.403(7) . ?
C3 C4 1.376(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 N1 1.460(7) . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(7) . ?
C6 C8 1.505(7) . ?
C7 H7 0.9500 . ?
C8 O4 1.259(7) . ?
C8 O3A 1.266(13) . ?
C8 O3B 1.287(14) . ?
C9 N1 1.354(8) . ?
C9 C10 1.369(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(9) . ?
C11 C11 1.488(13) 7_666 ?
C12 C13 1.372(9) . ?
C12 H12 0.9500 . ?
C13 N1 1.325(8) . ?
C13 H13 0.9500 . ?
Ni1 O5 1.999(8) . ?
Ni1 O4 2.026(4) . ?
Ni1 O4 2.026(4) 2_656 ?
Ni1 O7B 2.039(7) . ?
Ni1 O7B 2.039(7) 2_656 ?
Ni1 O7A 2.120(7) 2_656 ?
Ni1 O7A 2.120(7) . ?
Ni1 O6 2.125(10) . ?
O5 H5A 0.8860 . ?
O5 H5B 0.8867 . ?
O6 H6A 0.9107 . ?
O6 H6B 0.9123 . ?
O7A H7AA 0.8683 . ?
O7A H7AB 0.8719 . ?
O7B H7BA 0.8901 . ?
O7B H7BB 0.8893 . ?
O9B H9BA 0.8705 . ?
O9B H9BB 0.8704 . ?
O10 H10A 0.8671 . ?
O10 H10B 0.8653 . ?
O11 H11A 0.8717 . ?
O11 H11B 0.8697 . ?
O13 H13A 0.8706 . ?
O13 H13B 0.8686 . ?
O14B H14A 0.8696 . ?
O14B H14B 0.8726 . ?

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
O2 C1 O1 126.0(5) . . ?
O2 C1 C2 115.8(5) . . ?
O1 C1 C2 118.2(5) . . ?
C3 C2 C7 119.1(5) . . ?
C3 C2 C1 120.3(5) . . ?
C7 C2 C1 120.6(5) . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 122.4(5) . . ?
C3 C4 N1 119.5(5) . . ?
C5 C4 N1 118.1(5) . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 C8 119.4(5) . . ?
C7 C6 C8 121.4(5) . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O4 C8 O3A 121.6(15) . . ?
O4 C8 O3B 130.6(15) . . ?
O4 C8 C6 115.1(5) . . ?
O3A C8 C6 122.3(14) . . ?
O3B C8 C6 113.4(17) . . ?
N1 C9 C10 120.0(6) . . ?
N1 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 117.5(6) . . ?
C10 C11 C11 121.6(7) . 7_666 ?
C12 C11 C11 121.0(7) . 7_666 ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C12 120.6(6) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 N1 C9 121.4(6) . . ?
C13 N1 C4 119.7(5) . . ?
C9 N1 C4 118.8(5) . . ?
O5 Ni1 O4 83.7(3) . . ?
O5 Ni1 O4 93.4(3) . 2_656 ?
O4 Ni1 O4 176.9(3) . 2_656 ?
O4 Ni1 O7B 88.4(3) . . ?
O4 Ni1 O7B 92.6(3) 2_656 . ?
O5 Ni1 O7B 89.9(5) . 2_656 ?
O4 Ni1 O7B 92.6(3) . 2_656 ?
O4 Ni1 O7B 88.4(3) 2_656 2_656 ?
O7B Ni1 O7B 144.5(8) . 2_656 ?
O5 Ni1 O7A 58.8(4) . 2_656 ?
O4 Ni1 O7A 93.3(2) . 2_656 ?
O4 Ni1 O7A 85.9(2) 2_656 2_656 ?
O5 Ni1 O7A 93.8(4) . . ?
O4 Ni1 O7A 85.9(2) . . ?
O4 Ni1 O7A 93.3(2) 2_656 . ?
O7A Ni1 O7A 152.4(7) 2_656 . ?
O5 Ni1 O6 173.6(4) . . ?
O4 Ni1 O6 95.0(3) . . ?
O4 Ni1 O6 87.8(3) 2_656 . ?
O7A Ni1 O6 127.6(4) 2_656 . ?
O7A Ni1 O6 79.8(4) . . ?
C8 O4 Ni1 129.1(4) . . ?
Ni1 O5 H5A 110.3 . . ?
Ni1 O5 H5B 110.0 . . ?
H5A O5 H5B 103.4 . . ?
Ni1 O6 H6A 111.5 . . ?
Ni1 O6 H6B 112.1 . . ?
H6A O6 H6B 102.1 . . ?
Ni1 O7A H7AA 128.1 . . ?
Ni1 O7A H7AB 127.3 . . ?
H7AA O7A H7AB 104.4 . . ?
Ni1 O7B H7BA 110.8 . . ?
Ni1 O7B H7BB 110.8 . . ?
H7BA O7B H7BB 103.3 . . ?
H9BA O9B H9BB 104.4 . . ?
H10A O10 H10B 105.0 . . ?
H11A O11 H11B 104.2 . . ?
H13A O13 H13B 104.7 . . ?
H14A O14B H14B 104.4 . . ?

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 -3.4(8) . . . . ?
O1 C1 C2 C3 178.0(6) . . . . ?
O2 C1 C2 C7 178.8(5) . . . . ?
O1 C1 C2 C7 0.2(9) . . . . ?
C7 C2 C3 C4 0.5(8) . . . . ?
C1 C2 C3 C4 -177.3(5) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C2 C3 C4 N1 178.7(5) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
N1 C4 C5 C6 -179.4(5) . . . . ?
C4 C5 C6 C7 0.8(8) . . . . ?
C4 C5 C6 C8 179.5(5) . . . . ?
C5 C6 C7 C2 -1.3(8) . . . . ?
C8 C6 C7 C2 -180.0(5) . . . . ?
C3 C2 C7 C6 0.6(8) . . . . ?
C1 C2 C7 C6 178.5(5) . . . . ?
C5 C6 C8 O4 2.5(8) . . . . ?
C7 C6 C8 O4 -178.8(5) . . . . ?
C5 C6 C8 O3A 171(3) . . . . ?
C7 C6 C8 O3A -10(3) . . . . ?
C5 C6 C8 O3B -168(2) . . . . ?
C7 C6 C8 O3B 11(2) . . . . ?
N1 C9 C10 C11 2.1(12) . . . . ?
C9 C10 C11 C12 -2.3(12) . . . . ?
C9 C10 C11 C11 177.7(9) . . . 7_666 ?
C10 C11 C12 C13 2.1(12) . . . . ?
C11 C11 C12 C13 -177.9(9) 7_666 . . . ?
C11 C12 C13 N1 -1.8(12) . . . . ?
C12 C13 N1 C9 1.5(11) . . . . ?
C12 C13 N1 C4 178.5(7) . . . . ?
C10 C9 N1 C13 -1.7(11) . . . . ?
C10 C9 N1 C4 -178.7(7) . . . . ?
C3 C4 N1 C13 -121.4(7) . . . . ?
C5 C4 N1 C13 58.5(8) . . . . ?
C3 C4 N1 C9 55.7(8) . . . . ?
C5 C4 N1 C9 -124.4(7) . . . . ?
O3A C8 O4 Ni1 24(3) . . . . ?
O3B C8 O4 Ni1 0(3) . . . . ?
C6 C8 O4 Ni1 -167.7(4) . . . . ?

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
C9 H9 O3A^a 0.95 2.15 3.10(3) 171.6 5_676 yes
C9 H9 O3B^b 0.95 2.42 3.34(4) 165.5 5_676 yes
C10 H10 O14A^b 0.95 2.58 3.34(3) 137.9 2_665 yes
C10 H10 O14B^a 0.95 2.47 3.382(12) 161.8 2_665 yes
C12 H12 O14A^b 0.95 2.59 3.31(3) 132.7 8_556 yes
C12 H12 O14B^a 0.95 2.56 3.464(12) 158.0 8_556 yes
C13 H13 O1 0.95 2.26 3.206(8) 173.2 5_666 yes
O5^a H5A^a O2 0.89 1.96 2.699(10) 139.5 5_666 yes
O5^a H5B^a O2 0.89 1.95 2.762(9) 152.0 6_566 yes
O6^a H6A^a O2 0.91 1.97 2.725(10) 138.6 6_576 yes
O6^a H6B^a O2 0.91 1.92 2.655(10) 136.5 5_676 yes
O7B^b H7BA^b O9B^b 0.89 2.06 2.77(3) 135.4 5_676 yes
O7B^b H7BB^b O3B^b 0.89 2.18 2.93(4) 141.7 2_656 yes

_refine_diff_density_max         0.956
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.106


# start Validation Reply Form
_vrf_PLAT043_shelx               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      11.77 Check 
RESPONSE: Finding the accurate position of the Hydrogen atoms for 
some of the lattice water molecules is difficult due to low data quality. 
However, the count of those missing Hydrogen atoms is included in the 
sum and moiety formula of the CIF based on the site occupancy 
of the parent Oxygen atoms.
;
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O12 Check 
RESPONSE: Isolated Oxygen atoms are lattice water molecules in this structure, 
and finding the accurate position of their hydrogen atoms is 
difficult due to the low data quality.
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O1       ..O8A      .       2.63 Ang.  
RESPONSE: O8A and O8B are part of the lattice water molecule O8, but finding the 
accurate position of its hydrogen atoms is difficult due to the low data quality.
;
# end Validation Reply Form
