# 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 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_NiPtNy
_database_code_depnum_ccdc_archive 'CCDC 1590228'
_audit_update_record             
;
2017-12-10 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            'nickel(II) nitroplatinate octahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '[Ni(H2O)6][Pt(NO2)4]*2H2O'
_chemical_formula_sum            'H16 N4 Ni O16 Pt'
_chemical_formula_weight         581.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   5.9377(4)
_cell_length_b                   7.7854(5)
_cell_length_c                   8.7147(5)
_cell_angle_alpha                110.031(3)
_cell_angle_beta                 104.303(3)
_cell_angle_gamma                96.242(3)
_cell_volume                     358.39(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6420
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      32.13

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.696
_exptl_crystal_F_000             278
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    11.155
_shelx_estimated_absorpt_T_min   0.285
_shelx_estimated_absorpt_T_max   0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2854
_exptl_absorpt_correction_T_max  0.5090
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6420
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.612
_diffrn_reflns_theta_max         32.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.694
_diffrn_reflns_point_group_measured_fraction_full 0.816
_reflns_number_total             3476
_reflns_number_gt                3476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.392
_reflns_Friedel_fraction_max     0.390
_reflns_Friedel_fraction_full    0.635

_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-2016/4 (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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0332(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3476
_refine_ls_number_parameters     248
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_ref         0.0346
_refine_ls_wR_factor_gt          0.0346
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
PT1 Pt 0.76973(2) 0.62806(2) 0.89390(2) 0.01410(4) Uani 1 1 d . . . . .
NI1 Ni 0.7700(7) 0.1271(4) 0.3946(4) 0.01571(8) Uani 1 1 d . . . . .
N1 N 0.8727(17) 0.8472(11) 0.8365(12) 0.0209(17) Uani 1 1 d . . . . .
N2 N 0.4344(18) 0.6318(13) 0.7723(13) 0.0179(14) Uani 1 1 d . . . . .
N3 N 0.6573(16) 0.4025(11) 0.9444(11) 0.0151(12) Uani 1 1 d . . . . .
N4 N 1.1000(19) 0.6243(12) 1.0125(13) 0.0214(17) Uani 1 1 d . . . . .
O11 O 0.979(2) 1.0023(11) 0.9517(12) 0.041(2) Uani 1 1 d . . . . .
O12 O 0.8376(19) 0.8297(13) 0.6883(11) 0.0342(19) Uani 1 1 d . . . . .
O21 O 0.3634(18) 0.7798(13) 0.8150(14) 0.0335(17) Uani 1 1 d . . . . .
O22 O 0.3097(18) 0.4925(12) 0.6533(12) 0.033(2) Uani 1 1 d . . . . .
O31 O 0.7050(19) 0.4262(12) 1.0988(11) 0.035(2) Uani 1 1 d . . . . .
O32 O 0.5567(15) 0.2531(11) 0.8361(11) 0.0295(15) Uani 1 1 d . . . . .
O41 O 1.1731(17) 0.4746(13) 0.9687(14) 0.0315(16) Uani 1 1 d . . . . .
O42 O 1.2388(19) 0.7625(13) 1.1343(13) 0.036(2) Uani 1 1 d . . . . .
O1W O 0.4784(16) 0.1002(11) 0.4820(11) 0.0227(15) Uani 1 1 d D . . . .
O2W O 1.0596(16) 0.1544(11) 0.3044(11) 0.0227(16) Uani 1 1 d D . . . .
O3W O 0.7535(19) -0.1518(12) 0.3179(15) 0.035(2) Uani 1 1 d D . . . .
O4W O 0.7869(17) 0.4071(11) 0.4730(14) 0.032(2) Uani 1 1 d D . . . .
O5W O 0.5501(15) 0.1022(10) 0.1587(11) 0.0202(12) Uani 1 1 d D . . . .
O6W O 0.9825(18) 0.1527(12) 0.6246(12) 0.0291(17) Uani 1 1 d D . . . .
O7W O 1.3503(17) 0.4692(12) 1.3135(12) 0.0294(17) Uani 1 1 d D . . . .
O8W O 0.192(2) 0.7841(13) 0.4713(13) 0.036(2) Uani 1 1 d D . . . .
H1W1 H 0.534(16) 0.166(14) 0.577(8) 0.043 Uiso 1 1 d D U . . .
H1W2 H 0.363(11) 0.121(12) 0.432(10) 0.043 Uiso 1 1 d D U . . .
H2W1 H 1.120(14) 0.257(8) 0.311(10) 0.043 Uiso 1 1 d D U . . .
H2W2 H 1.061(16) 0.086(14) 0.214(8) 0.043 Uiso 1 1 d D U . . .
H3W1 H 0.634(11) -0.228(10) 0.257(9) 0.043 Uiso 1 1 d D U . . .
H3W2 H 0.883(13) -0.183(15) 0.345(14) 0.043 Uiso 1 1 d D U . . .
H4W1 H 0.777(14) 0.453(11) 0.567(7) 0.043 Uiso 1 1 d D U . . .
H4W2 H 0.685(14) 0.459(15) 0.432(14) 0.043 Uiso 1 1 d D U . . .
H5W1 H 0.514(16) 0.005(9) 0.081(9) 0.043 Uiso 1 1 d D U . . .
H5W2 H 0.620(14) 0.179(12) 0.140(13) 0.043 Uiso 1 1 d D U . . .
H6W1 H 1.072(14) 0.241(10) 0.679(10) 0.043 Uiso 1 1 d D U . . .
H6W2 H 0.979(15) 0.088(13) 0.677(12) 0.043 Uiso 1 1 d D U . . .
H7W1 H 1.315(14) 0.566(9) 1.362(10) 0.043 Uiso 1 1 d D U . . .
H7W2 H 1.319(16) 0.437(13) 1.206(7) 0.043 Uiso 1 1 d D U . . .
H8W1 H 0.193(17) 0.784(14) 0.567(8) 0.043 Uiso 1 1 d D U . . .
H8W2 H 0.298(12) 0.861(10) 0.480(10) 0.043 Uiso 1 1 d D U . . .


_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
PT1 N4 1.986(12) . ?
PT1 N1 2.011(9) . ?
PT1 N2 2.020(11) . ?
PT1 N3 2.035(8) . ?
NI1 O6W 2.017(12) . ?
NI1 O3W 2.024(9) . ?
NI1 O4W 2.032(9) . ?
NI1 O1W 2.074(9) . ?
NI1 O5W 2.077(11) . ?
NI1 O2W 2.079(9) . ?
N1 O12 1.213(12) . ?
N1 O11 1.247(12) . ?
N2 O22 1.214(14) . ?
N2 O21 1.238(12) . ?
N3 O32 1.191(11) . ?
N3 O31 1.247(12) . ?
N4 O42 1.247(14) . ?
N4 O41 1.257(12) . ?

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
N4 PT1 N1 93.6(4) . . ?
N4 PT1 N2 179.7(5) . . ?
N1 PT1 N2 86.2(4) . . ?
N4 PT1 N3 87.8(4) . . ?
N1 PT1 N3 178.1(5) . . ?
N2 PT1 N3 92.3(4) . . ?
O6W NI1 O3W 87.2(4) . . ?
O6W NI1 O4W 92.5(5) . . ?
O3W NI1 O4W 179.7(7) . . ?
O6W NI1 O1W 89.0(4) . . ?
O3W NI1 O1W 90.6(4) . . ?
O4W NI1 O1W 89.2(4) . . ?
O6W NI1 O5W 179.6(5) . . ?
O3W NI1 O5W 93.1(5) . . ?
O4W NI1 O5W 87.2(4) . . ?
O1W NI1 O5W 90.8(4) . . ?
O6W NI1 O2W 91.7(4) . . ?
O3W NI1 O2W 89.6(4) . . ?
O4W NI1 O2W 90.6(4) . . ?
O1W NI1 O2W 179.3(6) . . ?
O5W NI1 O2W 88.5(4) . . ?
O12 N1 O11 118.5(10) . . ?
O12 N1 PT1 120.4(7) . . ?
O11 N1 PT1 121.1(8) . . ?
O22 N2 O21 120.9(12) . . ?
O22 N2 PT1 119.9(9) . . ?
O21 N2 PT1 119.1(8) . . ?
O32 N3 O31 120.1(9) . . ?
O32 N3 PT1 123.7(7) . . ?
O31 N3 PT1 116.2(6) . . ?
O42 N4 O41 117.3(12) . . ?
O42 N4 PT1 123.3(9) . . ?
O41 N4 PT1 119.3(8) . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_CoPt
_database_code_depnum_ccdc_archive 'CCDC 1590230'
_audit_update_record             
;
2017-12-10 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
'hexaaquacobalt(II) tetranitroplatinate(II) dihydrate'
_chemical_name_common            'cobalt(II) nitroplatinate octahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'N4 O8 Pt, Co H12 O6, 2(H2 O)'
_chemical_formula_sum            'Co H16 N4 O16 Pt'
_chemical_formula_weight         582.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   5.9125(4)
_cell_length_b                   7.8201(5)
_cell_length_c                   8.7149(6)
_cell_angle_alpha                110.076(3)
_cell_angle_beta                 103.908(3)
_cell_angle_gamma                96.272(3)
_cell_volume                     359.15(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4016
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      30.49

_exptl_crystal_description       prismatic
_exptl_crystal_colour            ruby
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_F_000             277
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    10.976
_shelx_estimated_absorpt_T_min   0.156
_shelx_estimated_absorpt_T_max   0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4016
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.606
_diffrn_reflns_theta_max         30.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measured_fraction_theta_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             2655
_reflns_number_gt                2655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.766
_reflns_Friedel_fraction_full    0.921

_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-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+0.4675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0472(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.495(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2655
_refine_ls_number_parameters     249
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0454
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          1.300
_refine_ls_shift/su_mean         0.047

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
PT1 Pt 0.8320(6) 0.6858(4) 0.9557(5) 0.00869(9) Uani 1 1 d . . . . .
CO1 Co 0.830(2) 1.1878(17) 0.4573(16) 0.0093(2) Uani 1 1 d . . . . .
N1 N 0.491(3) 0.682(2) 0.826(3) 0.006(3) Uani 1 1 d . U . . .
O11 O 0.353(4) 0.550(4) 0.707(4) 0.021(4) Uani 1 1 d . . . . .
O12 O 0.442(3) 0.844(3) 0.883(3) 0.011(3) Uani 1 1 d . U . . .
N2 N 0.936(3) 0.914(2) 0.903(2) 0.004(3) Uani 1 1 d . U . . .
O21 O 1.059(4) 1.055(3) 1.016(3) 0.019(4) Uani 1 1 d . . . . .
O22 O 0.883(4) 0.886(3) 0.748(3) 0.021(4) Uani 1 1 d . U . . .
N3 N 1.159(4) 0.672(3) 1.067(2) 0.013(4) Uani 1 1 d . U . . .
O31 O 1.260(3) 0.539(3) 1.039(3) 0.020(3) Uani 1 1 d . . . . .
O32 O 1.288(4) 0.821(3) 1.192(3) 0.013(3) Uani 1 1 d . . . . .
N4 N 0.717(4) 0.475(2) 1.012(3) 0.016(4) Uani 1 1 d . U . . .
O41 O 0.632(4) 0.306(3) 0.899(3) 0.015(3) Uani 1 1 d . U . . .
O42 O 0.753(3) 0.484(3) 1.163(3) 0.012(3) Uani 1 1 d . U . . .
O1W O 0.538(3) 1.161(3) 0.554(3) 0.013(4) Uani 1 1 d D . . . .
O2W O 1.042(4) 1.213(3) 0.691(3) 0.014(4) Uani 1 1 d D . . . .
O3W O 1.135(3) 1.221(3) 0.374(3) 0.012(3) Uani 1 1 d D U . . .
O4W O 0.598(4) 1.159(3) 0.216(3) 0.014(4) Uani 1 1 d D U . . .
O5W O 0.843(4) 1.466(3) 0.521(3) 0.020(4) Uani 1 1 d D . . . .
O6W O 0.821(4) 0.902(3) 0.369(3) 0.016(4) Uani 1 1 d D U . . .
O7W O 0.254(2) 0.842(2) 0.539(2) 0.012(4) Uani 1 1 d D . . . .
O8W O 0.405(3) 0.529(3) 0.377(3) 0.028(5) Uani 1 1 d D . . . .
H1A H 0.417(14) 1.186(16) 0.488(11) 0.033 Uiso 1 1 d D U . . .
H1B H 0.54(2) 1.239(16) 0.657(7) 0.033 Uiso 1 1 d D U . . .
H2A H 1.06(2) 1.113(8) 0.715(14) 0.033 Uiso 1 1 d D U . . .
H2B H 1.129(18) 1.307(11) 0.790(10) 0.033 Uiso 1 1 d D U . . .
H3A H 1.07(2) 1.146(15) 0.264(6) 0.033 Uiso 1 1 d D U . . .
H3B H 1.20(2) 1.321(12) 0.376(13) 0.033 Uiso 1 1 d D U . . .
H4A H 0.65(3) 1.237(11) 0.173(14) 0.033 Uiso 1 1 d D U . . .
H4B H 0.56(2) 1.047(8) 0.127(10) 0.033 Uiso 1 1 d D U . . .
H5A H 0.711(17) 1.51(2) 0.502(15) 0.033 Uiso 1 1 d D U . . .
H5B H 0.933(18) 1.555(13) 0.619(9) 0.033 Uiso 1 1 d D U . . .
H6A H 0.943(19) 0.88(2) 0.433(15) 0.033 Uiso 1 1 d D U . . .
H6B H 0.703(17) 0.83(2) 0.348(16) 0.033 Uiso 1 1 d D U . . .
H7A H 0.28(3) 0.837(17) 0.642(7) 0.033 Uiso 1 1 d D U . . .
H7B H 0.35(2) 0.919(18) 0.538(15) 0.033 Uiso 1 1 d D U . . .
H8A H 0.39(3) 0.493(16) 0.266(5) 0.033 Uiso 1 1 d D U . . .
H8B H 0.36(2) 0.620(15) 0.413(12) 0.033 Uiso 1 1 d D U . . .


_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
PT1 N4 1.98(2) . ?
PT1 N3 1.98(2) . ?
PT1 N1 2.052(19) . ?
PT1 N2 2.057(16) . ?
CO1 O5W 2.04(3) . ?
CO1 O2W 2.05(3) . ?
CO1 O6W 2.09(3) . ?
CO1 O1W 2.11(2) . ?
CO1 O3W 2.13(2) . ?
CO1 O4W 2.14(2) . ?
N1 O11 1.22(3) . ?
N1 O12 1.29(3) . ?
N2 O21 1.20(3) . ?
N2 O22 1.24(3) . ?
N3 O31 1.24(3) . ?
N3 O32 1.29(3) . ?
N4 O42 1.25(3) . ?
N4 O41 1.30(3) . ?
O1W H1A 0.89(3) . ?
O1W H1B 0.89(3) . ?
O2W H2A 0.89(3) . ?
O2W H2B 0.90(3) . ?
O3W H3A 0.888(19) . ?
O3W H3B 0.82(10) . ?
O4W H4A 0.88(3) . ?
O4W H4B 0.91(3) . ?
O5W H5A 0.89(3) . ?
O5W H5B 0.89(3) . ?
O6W H6A 0.888(19) . ?
O6W H6B 0.80(11) . ?
O7W H7A 0.887(19) . ?
O7W H7B 0.78(10) . ?
O8W H8A 0.890(19) . ?
O8W H8B 0.77(10) . ?

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
N4 PT1 N3 87.3(8) . . ?
N4 PT1 N1 91.2(8) . . ?
N3 PT1 N1 175.9(11) . . ?
N4 PT1 N2 176.4(10) . . ?
N3 PT1 N2 95.0(8) . . ?
N1 PT1 N2 86.8(7) . . ?
O5W CO1 O2W 95.4(11) . . ?
O5W CO1 O6W 174.5(15) . . ?
O2W CO1 O6W 88.5(10) . . ?
O5W CO1 O1W 91.1(10) . . ?
O2W CO1 O1W 86.6(10) . . ?
O6W CO1 O1W 93.0(9) . . ?
O5W CO1 O3W 88.2(10) . . ?
O2W CO1 O3W 90.6(10) . . ?
O6W CO1 O3W 87.9(10) . . ?
O1W CO1 O3W 177.0(14) . . ?
O5W CO1 O4W 84.9(10) . . ?
O2W CO1 O4W 178.0(15) . . ?
O6W CO1 O4W 91.3(11) . . ?
O1W CO1 O4W 91.4(10) . . ?
O3W CO1 O4W 91.4(10) . . ?
O11 N1 O12 123(2) . . ?
O11 N1 PT1 126.6(19) . . ?
O12 N1 PT1 110.5(14) . . ?
O21 N2 O22 125(2) . . ?
O21 N2 PT1 120.4(17) . . ?
O22 N2 PT1 114.5(16) . . ?
O31 N3 O32 114(2) . . ?
O31 N3 PT1 129.8(16) . . ?
O32 N3 PT1 116.6(18) . . ?
O42 N4 O41 113(2) . . ?
O42 N4 PT1 123.1(16) . . ?
O41 N4 PT1 123.1(19) . . ?
CO1 O1W H1A 107(7) . . ?
CO1 O1W H1B 120(9) . . ?
H1A O1W H1B 102(4) . . ?
CO1 O2W H2A 120(7) . . ?
CO1 O2W H2B 136(7) . . ?
H2A O2W H2B 104(4) . . ?
CO1 O3W H3A 98(9) . . ?
CO1 O3W H3B 122(9) . . ?
H3A O3W H3B 107(9) . . ?
CO1 O4W H4A 114(9) . . ?
CO1 O4W H4B 119(7) . . ?
H4A O4W H4B 104(4) . . ?
CO1 O5W H5A 121(10) . . ?
CO1 O5W H5B 125(8) . . ?
H5A O5W H5B 101(4) . . ?
CO1 O6W H6A 112(10) . . ?
CO1 O6W H6B 122(10) . . ?
H6A O6W H6B 109(10) . . ?
H7A O7W H7B 112(10) . . ?
H8A O8W H8B 113(10) . . ?


_refine_diff_density_max         1.250
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_NiPd
_database_code_depnum_ccdc_archive 'CCDC 1590233'
_audit_update_record             
;
2017-12-10 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
'hexaaquanickel(II) tetranitropalladate(II) dihydrate'
_chemical_name_common            'nickel(II) nitropalladate octahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H16 N4 Ni O16 Pd'
_chemical_formula_weight         493.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   5.9834(2)
_cell_length_b                   7.8788(3)
_cell_length_c                   8.6406(3)
_cell_angle_alpha                110.211(2)
_cell_angle_beta                 105.344(2)
_cell_angle_gamma                95.988(2)
_cell_volume                     359.90(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4476
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      33.19

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_F_000             246
_exptl_transmission_factor_min   0.7079
_exptl_transmission_factor_max   0.8362
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.650
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6655
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         33.189
_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 0.752
_diffrn_reflns_point_group_measured_fraction_full 0.854
_reflns_number_total             4146
_reflns_number_gt                3958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.512
_reflns_Friedel_fraction_max     0.509
_reflns_Friedel_fraction_full    0.709

_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-2016/4 (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)+(0.0096P)²+0.0312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1286 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.39(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4146
_refine_ls_number_parameters     261
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.004

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
PD1 Pd -0.00668(9) 0.15865(7) 0.50706(6) 0.01532(5) Uani 1 1 d . . . . .
NI1 Ni -0.0090(4) 0.6556(3) 1.0083(2) 0.01659(9) Uani 1 1 d . . . . .
N3 N -0.1126(11) -0.0605(8) 0.5659(8) 0.0199(11) Uani 1 1 d . . . . .
N1 N 0.0985(11) 0.3766(8) 0.4508(9) 0.0210(11) Uani 1 1 d . . . . .
N2 N -0.3397(11) 0.1637(8) 0.3874(9) 0.0232(12) Uani 1 1 d . . . . .
O8W O 0.4178(11) 0.3179(7) 1.0814(7) 0.0291(11) Uani 1 1 d D . . . .
O41 O 0.3992(11) 0.0024(8) 0.5804(7) 0.0315(11) Uani 1 1 d . . . . .
N4 N 0.3331(10) 0.1521(8) 0.6270(8) 0.0188(10) Uani 1 1 d . . . . .
O7W O -0.4131(12) 1.0070(9) 0.9307(8) 0.0338(12) Uani 1 1 d D . . . .
O31 O -0.0682(11) -0.0386(8) 0.7200(7) 0.0366(15) Uani 1 1 d . . . . .
O21 O -0.4131(10) 0.3086(8) 0.4313(9) 0.0332(12) Uani 1 1 d . . . . .
O14 O 0.0592(11) 0.3547(7) 0.2957(7) 0.0321(13) Uani 1 1 d . . . . .
O12 O 0.1940(13) 0.5305(8) 0.5635(8) 0.0384(15) Uani 1 1 d . . . . .
O22 O -0.4747(11) 0.0253(9) 0.2613(8) 0.0333(13) Uani 1 1 d . . . . .
O32 O -0.2165(12) -0.2148(8) 0.4511(8) 0.0333(13) Uani 1 1 d . . . . .
O42 O 0.4662(11) 0.2896(9) 0.7471(8) 0.0325(13) Uani 1 1 d . . . . .
O1W O 0.2765(11) 0.6913(7) 0.9214(7) 0.0251(10) Uani 1 1 d . . . . .
O2W O -0.3021(10) 0.6265(7) 1.0943(7) 0.0218(9) Uani 1 1 d D . . . .
O3W O -0.2301(10) 0.6363(8) 0.7731(7) 0.0280(12) Uani 1 1 d D . . . .
O4W O 0.2132(10) 0.6759(7) 1.2431(6) 0.0239(10) Uani 1 1 d D . . . .
O5W O -0.0271(12) 0.3769(8) 0.9176(9) 0.0349(13) Uani 1 1 d D . . . .
O6W O 0.0045(11) 0.9307(8) 1.1074(8) 0.0277(10) Uani 1 1 d D . . . .
H1A H 0.391(6) 0.669(5) 0.984(5) 0.015(8) Uiso 1 1 d . . . . .
H1B H 0.246(11) 0.651(8) 0.837(7) 0.033(14) Uiso 1 1 d . . . . .
H2A H -0.287(12) 0.714(8) 1.199(7) 0.049 Uiso 1 1 d D U . . .
H2B H -0.356(8) 0.513(7) 1.083(6) 0.032(11) Uiso 1 1 d . . . . .
H3A H -0.332(10) 0.558(8) 0.710(7) 0.052(18) Uiso 1 1 d D . . . .
H3B H -0.182(15) 0.691(12) 0.758(10) 0.06(3) Uiso 1 1 d . . . . .
H4A H 0.227(9) 0.763(7) 1.320(6) 0.026(12) Uiso 1 1 d . . . . .
H4B H 0.172(9) 0.587(6) 1.285(6) 0.024(12) Uiso 1 1 d D . . . .
H5A H 0.062(13) 0.348(10) 0.930(10) 0.031(19) Uiso 1 1 d . . . . .
H5B H -0.162(8) 0.304(7) 0.847(6) 0.029(13) Uiso 1 1 d D . . . .
H6A H -0.117(11) 0.969(10) 1.047(10) 0.05(2) Uiso 1 1 d D . . . .
H6B H 0.091(14) 0.979(11) 1.105(11) 0.06(3) Uiso 1 1 d . . . . .
H7A H -0.491(13) 0.974(12) 0.829(8) 0.084 Uiso 1 1 d D U . . .
H7B H -0.466(10) 1.085(7) 0.977(7) 0.044(15) Uiso 1 1 d D . . . .
H8A H 0.401(8) 0.316(7) 1.169(7) 0.029(12) Uiso 1 1 d . . . . .
H8B H 0.499(9) 0.399(7) 1.083(7) 0.049(15) Uiso 1 1 d 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
PD1 N2 1.999(7) . ?
PD1 N1 2.024(5) . ?
PD1 N4 2.038(6) . ?
PD1 N3 2.047(5) . ?
NI1 O6W 2.021(7) . ?
NI1 O5W 2.041(7) . ?
NI1 O4W 2.052(6) . ?
NI1 O3W 2.056(6) . ?
NI1 O1W 2.070(7) . ?
NI1 O2W 2.099(7) . ?
N3 O31 1.232(8) . ?
N3 O32 1.237(8) . ?
N1 O12 1.220(8) . ?
N1 O14 1.243(8) . ?
N2 O21 1.238(9) . ?
N2 O22 1.248(8) . ?
O41 N4 1.251(9) . ?
N4 O42 1.221(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
N2 PD1 N1 87.1(2) . . ?
N2 PD1 N4 179.5(4) . . ?
N1 PD1 N4 92.9(2) . . ?
N2 PD1 N3 93.0(2) . . ?
N1 PD1 N3 179.5(4) . . ?
N4 PD1 N3 87.0(2) . . ?
O6W NI1 O5W 177.4(4) . . ?
O6W NI1 O4W 90.3(3) . . ?
O5W NI1 O4W 88.1(3) . . ?
O6W NI1 O3W 89.5(3) . . ?
O5W NI1 O3W 92.1(3) . . ?
O4W NI1 O3W 179.7(4) . . ?
O6W NI1 O1W 92.4(3) . . ?
O5W NI1 O1W 89.7(3) . . ?
O4W NI1 O1W 91.1(3) . . ?
O3W NI1 O1W 88.6(3) . . ?
O6W NI1 O2W 86.1(2) . . ?
O5W NI1 O2W 91.8(3) . . ?
O4W NI1 O2W 90.0(2) . . ?
O3W NI1 O2W 90.3(3) . . ?
O1W NI1 O2W 178.1(3) . . ?
O31 N3 O32 119.2(5) . . ?
O31 N3 PD1 119.0(4) . . ?
O32 N3 PD1 121.8(5) . . ?
O12 N1 O14 118.6(5) . . ?
O12 N1 PD1 122.4(5) . . ?
O14 N1 PD1 119.0(4) . . ?
O21 N2 O22 118.2(7) . . ?
O21 N2 PD1 120.3(5) . . ?
O22 N2 PD1 121.4(5) . . ?
O42 N4 O41 120.6(6) . . ?
O42 N4 PD1 120.6(5) . . ?
O41 N4 PD1 118.7(5) . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -1.186
_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_CoPd
_database_code_depnum_ccdc_archive 'CCDC 1590234'
_audit_update_record             
;
2017-12-10 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
'hexaaquacobalt(II) tetranitropalladate(II) dihydrate'
_chemical_name_common            'cobalt(II) nitropalladate octahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Co H16 N4 O16 Pd'
_chemical_formula_weight         493.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   6.0051(3)
_cell_length_b                   7.8865(4)
_cell_length_c                   8.6872(5)
_cell_angle_alpha                110.055(2)
_cell_angle_beta                 105.100(3)
_cell_angle_gamma                96.203(3)
_cell_volume                     364.18(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5475
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      33.15

_exptl_crystal_description       prismatic
_exptl_crystal_colour            ruby
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_F_000             245
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.465
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_T_max  0.7087
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9020
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.600
_diffrn_reflns_theta_max         33.170
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5211
_reflns_number_gt                4800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_max     0.872
_reflns_Friedel_fraction_full    0.942

_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-2016/4 (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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5211
_refine_ls_number_parameters     248
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          1.431
_refine_ls_shift/su_mean         0.316

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
PD1 Pd 0.7697(3) 0.6280(2) 0.89404(18) 0.01714(5) Uani 1 1 d . . . . .
CO1 Co 0.7694(6) 0.1285(4) 0.3937(4) 0.01826(6) Uani 1 1 d . . . . .
N1 N 0.8773(11) 0.8452(7) 0.8333(8) 0.0189(11) Uani 1 1 d . . . . .
N2 N 0.4350(11) 0.6306(9) 0.7713(8) 0.0205(12) Uani 1 1 d . . . . .
N3 N 0.6630(13) 0.4095(10) 0.9480(9) 0.0249(14) Uani 1 1 d . . . . .
N4 N 1.1057(11) 0.6200(9) 1.0111(9) 0.0251(14) Uani 1 1 d . . . . .
O11 O 0.9714(16) 0.9974(10) 0.9471(9) 0.0403(17) Uani 1 1 d . . . . .
O12 O 0.8409(14) 0.8188(10) 0.6826(9) 0.0335(13) Uani 1 1 d . . . . .
O21 O 0.3662(12) 0.7804(10) 0.8161(9) 0.0367(16) Uani 1 1 d . . . . .
O22 O 0.3022(14) 0.4966(9) 0.6525(9) 0.0355(15) Uani 1 1 d . . . . .
O31 O 0.7054(16) 0.4263(11) 1.1027(9) 0.0396(16) Uani 1 1 d . . . . .
O32 O 0.5567(14) 0.2539(11) 0.8368(10) 0.0360(15) Uani 1 1 d . . . . .
O41 O 1.1747(11) 0.4775(9) 0.9676(9) 0.0336(15) Uani 1 1 d . . . . .
O42 O 1.2360(13) 0.7628(10) 1.1369(9) 0.0365(16) Uani 1 1 d . . . . .
O1W O 0.4778(10) 0.0965(8) 0.4885(8) 0.0251(12) Uani 1 1 d D . . . .
O2W O 1.0643(11) 0.1595(8) 0.3100(8) 0.0260(12) Uani 1 1 d D . . . .
O3W O 0.7535(14) -0.1534(9) 0.3013(11) 0.0352(18) Uani 1 1 d D . . . .
O4W O 0.7871(14) 0.4089(10) 0.4844(11) 0.0383(19) Uani 1 1 d D . . . .
O5W O 0.5493(12) 0.1039(9) 0.1557(7) 0.0304(15) Uani 1 1 d D . . . .
O6W O 0.9955(11) 0.1485(8) 0.6317(8) 0.0276(13) Uani 1 1 d D . . . .
O7W O 1.3542(13) 0.4744(10) 1.3199(8) 0.0338(15) Uani 1 1 d D . . . .
O8W O 0.1871(15) 0.7845(11) 0.4719(10) 0.0396(18) Uani 1 1 d D . . . .
H1W1 H 0.523(14) 0.152(10) 0.596(7) 0.048 Uiso 1 1 d D U . . .
H1W2 H 0.378(7) 0.120(7) 0.422(6) 0.048 Uiso 1 1 d D U . . .
H2W1 H 1.122(9) 0.260(6) 0.324(6) 0.048 Uiso 1 1 d D U . . .
H2W2 H 1.028(15) 0.084(10) 0.221(7) 0.048 Uiso 1 1 d D U . . .
H3W1 H 0.637(11) -0.222(9) 0.268(7) 0.048 Uiso 1 1 d D U . . .
H3W2 H 0.874(10) -0.187(10) 0.325(11) 0.048 Uiso 1 1 d D U . . .
H4W1 H 0.900(11) 0.485(9) 0.552(7) 0.048 Uiso 1 1 d D U . . .
H4W2 H 0.699(10) 0.444(11) 0.454(13) 0.048 Uiso 1 1 d D U . . .
H5W1 H 0.518(11) 0.006(8) 0.086(8) 0.048 Uiso 1 1 d D U . . .
H5W2 H 0.601(14) 0.185(10) 0.128(11) 0.048 Uiso 1 1 d D U . . .
H6W1 H 1.075(11) 0.235(8) 0.705(8) 0.048 Uiso 1 1 d D U . . .
H6W2 H 0.995(14) 0.083(10) 0.676(11) 0.048 Uiso 1 1 d D U . . .
H7W1 H 1.308(9) 0.552(6) 1.359(6) 0.048 Uiso 1 1 d D U . . .
H7W2 H 1.287(9) 0.443(8) 1.234(6) 0.048 Uiso 1 1 d D U . . .
H8W1 H 0.191(9) 0.775(8) 0.575(6) 0.048 Uiso 1 1 d D U . . .
H8W2 H 0.281(9) 0.858(7) 0.477(7) 0.048 Uiso 1 1 d D U . . .


_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
PD1 N2 2.021(6) . ?
PD1 N3 2.018(8) . ?
PD1 N4 2.028(7) . ?
PD1 N1 2.047(6) . ?
CO1 O4W 2.057(8) . ?
CO1 O3W 2.071(7) . ?
CO1 O5W 2.075(6) . ?
CO1 O6W 2.100(7) . ?
CO1 O2W 2.104(7) . ?
CO1 O1W 2.147(7) . ?
N1 O12 1.208(10) . ?
N1 O11 1.219(9) . ?
N2 O22 1.208(10) . ?
N2 O21 1.262(10) . ?
N3 O32 1.242(10) . ?
N3 O31 1.258(11) . ?
N4 O41 1.212(11) . ?
N4 O42 1.263(10) . ?

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
N2 PD1 N3 92.6(3) . . ?
N2 PD1 N4 178.4(4) . . ?
N3 PD1 N4 87.2(3) . . ?
N2 PD1 N1 87.2(3) . . ?
N3 PD1 N1 178.6(4) . . ?
N4 PD1 N1 92.9(3) . . ?
O4W CO1 O3W 179.5(6) . . ?
O4W CO1 O5W 89.1(3) . . ?
O3W CO1 O5W 90.8(3) . . ?
O4W CO1 O6W 92.0(3) . . ?
O3W CO1 O6W 88.1(3) . . ?
O5W CO1 O6W 178.7(4) . . ?
O4W CO1 O2W 91.7(4) . . ?
O3W CO1 O2W 87.9(3) . . ?
O5W CO1 O2W 89.8(3) . . ?
O6W CO1 O2W 89.4(3) . . ?
O4W CO1 O1W 88.6(3) . . ?
O3W CO1 O1W 91.8(3) . . ?
O5W CO1 O1W 92.5(3) . . ?
O6W CO1 O1W 88.2(3) . . ?
O2W CO1 O1W 177.7(4) . . ?
O12 N1 O11 121.5(7) . . ?
O12 N1 PD1 118.2(5) . . ?
O11 N1 PD1 120.3(6) . . ?
O22 N2 O21 118.9(7) . . ?
O22 N2 PD1 122.5(6) . . ?
O21 N2 PD1 118.5(5) . . ?
O32 N3 O31 115.9(8) . . ?
O32 N3 PD1 124.3(6) . . ?
O31 N3 PD1 119.8(6) . . ?
O41 N4 O42 120.8(8) . . ?
O41 N4 PD1 120.4(5) . . ?
O42 N4 PD1 118.7(6) . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_BaPt
_database_code_depnum_ccdc_archive 'CCDC 1590231'
_audit_update_record             
;
2017-12-10 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        'barium tetranitroplatinate(II) trihydrate'
_chemical_name_common            'barium tetranitroplatinate(II) trihydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         Ba[Pt(NO2)4]*3H2O
_chemical_formula_sum            'Ba H6 N4 O11 Pt'
_chemical_formula_weight         570.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.3841(7)
_cell_length_b                   8.4220(7)
_cell_length_c                   9.5643(8)
_cell_angle_alpha                81.036(2)
_cell_angle_beta                 71.001(2)
_cell_angle_gamma                60.479(2)
_cell_volume                     555.65(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7763
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.18

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.410
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   0.1071
_exptl_transmission_factor_max   0.3242
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    16.158
_shelx_estimated_absorpt_T_min   0.107
_shelx_estimated_absorpt_T_max   0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7763
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         31.179
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.658
_diffrn_measured_fraction_theta_full 0.600
_diffrn_reflns_Laue_measured_fraction_max 0.658
_diffrn_reflns_Laue_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.658
_diffrn_reflns_point_group_measured_fraction_full 0.600
_reflns_number_total             2364
_reflns_number_gt                2313
_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-2016/4 (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)+(0.0097P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2364
_refine_ls_number_parameters     182
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0380
_refine_ls_wR_factor_gt          0.0378
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.143
_refine_ls_shift/su_mean         0.007

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
BA1 Ba 0.27285(2) 0.06535(2) 0.35561(2) 0.00835(5) Uani 1 1 d . . . . .
PT1 Pt 0.500000 -0.500000 0.500000 0.00690(5) Uani 1 2 d S . P . .
PT2 Pt 0.500000 -0.500000 0.000000 0.00894(5) Uani 1 2 d S . P . .
O41 O 0.2384(4) -0.1932(4) 0.1962(3) 0.0203(5) Uani 1 1 d . . . . .
N1 N 0.2146(4) -0.3352(4) 0.5736(3) 0.0102(5) Uani 1 1 d . . . . .
O31 O 0.8115(4) -0.7529(4) 0.1135(3) 0.0229(5) Uani 1 1 d . . . . .
O11 O 0.1073(4) -0.4002(3) 0.6400(3) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.4351(4) -0.6663(4) 0.4270(3) 0.0094(5) Uani 1 1 d . . . . .
O21 O 0.4928(4) -0.8286(3) 0.4694(3) 0.0148(4) Uani 1 1 d . . . . .
N3 N 0.2381(4) -0.3784(4) -0.0277(3) 0.0143(5) Uani 1 1 d . . . . .
N4 N 0.4104(4) -0.2997(4) 0.1436(3) 0.0121(5) Uani 1 1 d . . . . .
O22 O 0.3300(4) -0.6076(3) 0.3452(3) 0.0157(4) Uani 1 1 d . . . . .
O42 O 0.5284(4) -0.2810(4) 0.1818(3) 0.0233(6) Uani 1 1 d . . . . .
O32 O 0.1213(4) -0.4327(4) 0.0436(3) 0.0242(6) Uani 1 1 d . . . . .
O12 O 0.1418(3) -0.1671(3) 0.5490(3) 0.0145(4) Uani 1 1 d . . . . .
O1W O 0.1976(4) 0.1892(4) 0.0868(3) 0.0179(5) Uani 1 1 d D . . . .
O2W O -0.0999(5) -0.2258(5) 0.3699(3) 0.0302(7) Uani 1 1 d D . . . .
O3W O 0.6136(6) 0.0289(6) 0.1644(4) 0.0443(10) Uani 1 1 d D . . . .
H1W1 H 0.254(17) 0.259(15) 0.094(14) 0.13(4) Uiso 1 1 d D . . . .
H2W1 H 0.097(17) 0.20(2) 0.058(16) 0.19(7) Uiso 1 1 d D . . . .
H1W2 H -0.008(10) -0.200(12) 0.312(9) 0.08(2) Uiso 1 1 d D . . . .
H2W2 H -0.129(13) -0.325(11) 0.355(11) 0.10(3) Uiso 1 1 d D . . . .
H1W3 H 0.678(8) -0.056(7) 0.077(5) 0.039(15) Uiso 1 1 d D . . . .
H2W3 H 0.644(11) 0.136(8) 0.140(8) 0.07(2) Uiso 1 1 d 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
BA1 O3W 2.741(3) . ?
BA1 O2W 2.742(3) 2_556 ?
BA1 O1W 2.770(2) . ?
BA1 O21 2.806(2) 2_646 ?
BA1 O12 2.851(2) . ?
BA1 O21 2.935(2) 1_565 ?
BA1 O12 2.983(2) 2_556 ?
BA1 O42 2.983(3) . ?
BA1 O22 3.002(2) 1_565 ?
BA1 O41 3.015(2) . ?
BA1 O11 3.034(3) 2_556 ?
PT1 N2 2.012(2) 2_646 ?
PT1 N2 2.012(2) . ?
PT1 N1 2.020(3) . ?
PT1 N1 2.020(3) 2_646 ?
PT2 N3 2.005(3) 2_645 ?
PT2 N3 2.005(3) . ?
PT2 N4 2.024(3) 2_645 ?
PT2 N4 2.024(3) . ?
O41 N4 1.237(4) . ?
N1 O11 1.232(3) . ?
N1 O12 1.253(3) . ?
O31 N3 1.247(4) 2_645 ?
O11 BA1 3.034(3) 2_556 ?
N2 O22 1.237(3) . ?
N2 O21 1.253(3) . ?
O21 BA1 2.806(2) 2_646 ?
O21 BA1 2.936(2) 1_545 ?
N3 O32 1.242(3) . ?
N3 O31 1.247(4) 2_645 ?
N4 O42 1.242(3) . ?
O22 BA1 3.002(2) 1_545 ?
O12 BA1 2.983(2) 2_556 ?
O2W BA1 2.742(3) 2_556 ?

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
O3W BA1 O2W 126.26(8) . 2_556 ?
O3W BA1 O1W 75.08(11) . . ?
O2W BA1 O1W 131.50(10) 2_556 . ?
O3W BA1 O21 83.02(11) . 2_646 ?
O2W BA1 O21 74.86(9) 2_556 2_646 ?
O1W BA1 O21 152.76(8) . 2_646 ?
O3W BA1 O12 136.50(11) . . ?
O2W BA1 O12 73.29(8) 2_556 . ?
O1W BA1 O12 124.18(7) . . ?
O21 BA1 O12 63.87(6) 2_646 . ?
O3W BA1 O21 63.50(8) . 1_565 ?
O2W BA1 O21 63.14(7) 2_556 1_565 ?
O1W BA1 O21 122.01(6) . 1_565 ?
O21 BA1 O21 58.43(7) 2_646 1_565 ?
O12 BA1 O21 113.80(6) . 1_565 ?
O3W BA1 O12 156.59(11) . 2_556 ?
O2W BA1 O12 69.92(8) 2_556 2_556 ?
O1W BA1 O12 81.53(7) . 2_556 ?
O21 BA1 O12 119.62(6) 2_646 2_556 ?
O12 BA1 O12 59.87(8) . 2_556 ?
O21 BA1 O12 131.63(7) 1_565 2_556 ?
O3W BA1 O42 62.97(8) . . ?
O2W BA1 O42 146.63(10) 2_556 . ?
O1W BA1 O42 80.70(8) . . ?
O21 BA1 O42 74.95(7) 2_646 . ?
O12 BA1 O42 80.90(7) . . ?
O21 BA1 O42 110.99(7) 1_565 . ?
O12 BA1 O42 114.45(6) 2_556 . ?
O3W BA1 O22 65.95(9) . 1_565 ?
O2W BA1 O22 71.00(8) 2_556 1_565 ?
O1W BA1 O22 85.07(7) . 1_565 ?
O21 BA1 O22 100.76(6) 2_646 1_565 ?
O12 BA1 O22 143.81(7) . 1_565 ?
O21 BA1 O22 42.34(6) 1_565 1_565 ?
O12 BA1 O22 111.49(6) 2_556 1_565 ?
O42 BA1 O22 128.89(7) . 1_565 ?
O3W BA1 O41 96.55(8) . . ?
O2W BA1 O41 135.56(7) 2_556 . ?
O1W BA1 O41 64.91(7) . . ?
O21 BA1 O41 102.48(7) 2_646 . ?
O12 BA1 O41 66.51(7) . . ?
O21 BA1 O41 152.38(7) 1_565 . ?
O12 BA1 O41 73.98(7) 2_556 . ?
O42 BA1 O41 41.51(6) . . ?
O22 BA1 O41 148.78(7) 1_565 . ?
O3W BA1 O11 122.47(11) . 2_556 ?
O2W BA1 O11 70.15(9) 2_556 2_556 ?
O1W BA1 O11 62.60(8) . 2_556 ?
O21 BA1 O11 144.60(7) 2_646 2_556 ?
O12 BA1 O11 100.18(6) . 2_556 ?
O21 BA1 O11 108.15(6) 1_565 2_556 ?
O12 BA1 O11 41.56(6) 2_556 2_556 ?
O42 BA1 O11 136.48(7) . 2_556 ?
O22 BA1 O11 73.02(6) 1_565 2_556 ?
O41 BA1 O11 98.63(7) . 2_556 ?
N2 PT1 N2 180.0 2_646 . ?
N2 PT1 N1 93.68(10) 2_646 . ?
N2 PT1 N1 86.32(10) . . ?
N2 PT1 N1 86.32(10) 2_646 2_646 ?
N2 PT1 N1 93.68(10) . 2_646 ?
N1 PT1 N1 180.0 . 2_646 ?
N3 PT2 N3 180.0 2_645 . ?
N3 PT2 N4 89.41(11) 2_645 2_645 ?
N3 PT2 N4 90.59(11) . 2_645 ?
N3 PT2 N4 90.59(11) 2_645 . ?
N3 PT2 N4 89.41(11) . . ?
N4 PT2 N4 180.0 2_645 . ?
N4 O41 BA1 99.25(16) . . ?
O11 N1 O12 118.4(3) . . ?
O11 N1 PT1 120.1(2) . . ?
O12 N1 PT1 121.45(16) . . ?
N1 O11 BA1 98.68(19) . 2_556 ?
O22 N2 O21 118.9(2) . . ?
O22 N2 PT1 120.49(19) . . ?
O21 N2 PT1 120.49(18) . . ?
N2 O21 BA1 137.60(16) . 2_646 ?
N2 O21 BA1 100.59(15) . 1_545 ?
BA1 O21 BA1 121.57(7) 2_646 1_545 ?
O32 N3 O31 119.1(3) . 2_645 ?
O32 N3 PT2 119.5(2) . . ?
O31 N3 PT2 121.40(19) 2_645 . ?
O41 N4 O42 118.0(3) . . ?
O41 N4 PT2 121.63(19) . . ?
O42 N4 PT2 120.4(2) . . ?
N2 O22 BA1 97.71(15) . 1_545 ?
N4 O42 BA1 100.8(2) . . ?
N1 O12 BA1 134.78(18) . . ?
N1 O12 BA1 100.68(14) . 2_556 ?
BA1 O12 BA1 120.13(8) . 2_556 ?

_refine_diff_density_max         1.888
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.143

