# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_996
_database_code_depnum_ccdc_archive 'CCDC 1818041'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Cu N8 Ni, 0.7(C2 H6 O2), 1.6(H2O)'
_chemical_formula_sum            'C31.40 H35.40 Cu N8 Ni O3'
_chemical_formula_weight         691.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3570 1.1250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3410 1.2900 '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                   24.501(5)
_cell_length_b                   9.998(2)
_cell_length_c                   28.770(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.67(3)
_cell_angle_gamma                90
_cell_volume                     6549(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27359
_cell_measurement_theta_min      1.523
_cell_measurement_theta_max      27.938

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             2861
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.268
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3663
_exptl_absorpt_correction_T_max  0.4308
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Australian Synchrotron, MX1'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27359
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_standards_number         ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         27.938
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7745
_reflns_number_gt                6102
_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       'BluICE (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Disordered solvent =
70% Ethyleneglycol + H2O
30% 3xH2O (modelled isotropically)
Occupancies fixed after using FVAR.
SADI restraints used in disordered C3 chain of ligand.
Hydrogen atoms of H2O not found in Fourier map.
These hydrogen atoms not in model, but in formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+22.7841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7745
_refine_ls_number_parameters     455
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Cu1 Cu 0.0000 0.0000 0.5000 0.01937(13) Uani 1 2 d S . P . .
Cu2 Cu 0.5000 -0.04813(4) 0.7500 0.02120(13) Uani 1 2 d S T P . .
Ni1 Ni 0.0000 0.5000 0.5000 0.01723(13) Uani 1 2 d S . P . .
Ni2 Ni 0.5000 0.45203(5) 0.7500 0.01963(13) Uani 1 2 d S T P . .
O1 O 0.19691(14) 0.3351(3) 0.65929(11) 0.0338(7) Uani 0.7 1 d . . P A 1
H1O H 0.1730 0.3962 0.6452 0.041 Uiso 0.7 1 calc R U P A 1
O2 O 0.28033(15) 0.4250(4) 0.61724(15) 0.0448(9) Uani 0.7 1 d D . P A 1
H2O H 0.3159 0.4441 0.6245 0.054 Uiso 0.7 1 calc R U P A 1
O3 O 0.20807(16) 0.6507(4) 0.62193(12) 0.0418(8) Uani 0.7 1 d . . P B 1
O4 O 0.3036(3) 0.2841(8) 0.6010(3) 0.0379(17) Uiso 0.3 1 d . . P C 2
O5 O 0.2152(5) 0.4113(11) 0.6315(4) 0.061(3) Uiso 0.3 1 d . . P D 2
O6 O 0.2867(5) 0.6176(11) 0.6167(4) 0.062(3) Uiso 0.3 1 d . . P E 2
N1 N 0.08844(10) -0.0108(2) 0.50608(9) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.46971(10) -0.0446(3) 0.66605(10) 0.0311(6) Uani 1 1 d . . . . .
N3 N 0.03380(10) 0.0089(2) 0.58414(10) 0.0244(5) Uani 1 1 d . . . . .
N4 N 0.41140(9) -0.0516(2) 0.74176(9) 0.0209(4) Uani 1 1 d . . . . .
N5 N 0.00213(10) 0.2006(2) 0.49589(8) 0.0222(5) Uani 1 1 d . . . . .
N6 N -0.09464(12) 0.5071(3) 0.39691(10) 0.0368(6) Uani 1 1 d . . . . .
N7 N 0.5000 0.1526(4) 0.7500 0.0298(7) Uani 1 2 d S T P . .
N8 N 0.40392(12) 0.4490(3) 0.64762(11) 0.0414(7) Uani 1 1 d . . . . .
N9 N 0.5000 0.7513(3) 0.7500 0.0226(7) Uani 1 2 d S T P . .
C1 C 0.10740(13) 0.0647(3) 0.47643(13) 0.0317(6) Uani 1 1 d . . . . .
H1 H 0.0793 0.1155 0.4507 0.038 Uiso 1 1 calc R U . . .
C2 C 0.16554(14) 0.0724(4) 0.48145(14) 0.0388(8) Uani 1 1 d . . . . .
H2 H 0.1762 0.1259 0.4589 0.047 Uiso 1 1 calc R U . . .
C3 C 0.20770(13) 0.0043(4) 0.51837(13) 0.0403(8) Uani 1 1 d D . . . .
C4 C 0.18829(14) -0.0786(4) 0.54854(12) 0.0427(9) Uani 1 1 d . . . . .
H4 H 0.2157 -0.1312 0.5741 0.051 Uiso 1 1 calc R U . . .
C5 C 0.12889(13) -0.0838(4) 0.54101(11) 0.0325(7) Uani 1 1 d . . . . .
H5 H 0.1166 -0.1414 0.5615 0.039 Uiso 1 1 calc R U . . .
C6A C 0.27203(14) 0.0249(4) 0.52571(16) 0.0328(10) Uani 0.814(7) 1 d D . P F 1
H6A1 H 0.2956 0.0341 0.5619 0.039 Uiso 0.814(7) 1 calc R U P F 1
H6A2 H 0.2761 0.1087 0.5089 0.039 Uiso 0.814(7) 1 calc R U P F 1
C6B C 0.2677(4) -0.0593(13) 0.5290(6) 0.038(5) Uani 0.186(7) 1 d D . P F 2
H6B1 H 0.2633 -0.1498 0.5141 0.046 Uiso 0.186(7) 1 calc R U P F 2
H6B2 H 0.2898 -0.0665 0.5655 0.046 Uiso 0.186(7) 1 calc R U P F 2
C7A C 0.29564(12) -0.0921(4) 0.50439(13) 0.0271(9) Uani 0.814(7) 1 d D . P F 1
H7A1 H 0.2701 -0.1057 0.4689 0.032 Uiso 0.814(7) 1 calc R U P F 1
H7A2 H 0.2944 -0.1747 0.5230 0.032 Uiso 0.814(7) 1 calc R U P F 1
C7B C 0.2995(4) 0.0336(15) 0.5050(4) 0.025(4) Uani 0.186(7) 1 d D . P F 2
H7B1 H 0.2761 0.0359 0.4686 0.030 Uiso 0.186(7) 1 calc R U P F 2
H7B2 H 0.2984 0.1248 0.5180 0.030 Uiso 0.186(7) 1 calc R U P F 2
C8A C 0.35873(14) -0.0676(5) 0.50795(12) 0.0292(9) Uani 0.814(7) 1 d D . P F 1
H8A1 H 0.3713 -0.1426 0.4917 0.035 Uiso 0.814(7) 1 calc R U P F 1
H8A2 H 0.3600 0.0154 0.4896 0.035 Uiso 0.814(7) 1 calc R U P F 1
C8B C 0.3632(4) 0.0039(19) 0.5116(3) 0.031(4) Uani 0.186(7) 1 d D . P F 2
H8B1 H 0.3631 -0.0591 0.4850 0.037 Uiso 0.186(7) 1 calc R U P F 2
H8B2 H 0.3816 0.0881 0.5065 0.037 Uiso 0.186(7) 1 calc R U P F 2
C9 C 0.40137(12) -0.0550(4) 0.56201(11) 0.0376(8) Uani 1 1 d D . . . .
C10 C 0.42823(14) -0.1683(4) 0.58836(13) 0.0402(8) Uani 1 1 d . . . . .
H10 H 0.4236 -0.2523 0.5719 0.048 Uiso 1 1 calc R U . . .
C11 C 0.46197(13) -0.1582(4) 0.63897(12) 0.0350(7) Uani 1 1 d . . . . .
H11 H 0.4810 -0.2368 0.6558 0.042 Uiso 1 1 calc R U . . .
C12 C 0.44535(14) 0.0656(4) 0.64000(14) 0.0411(8) Uani 1 1 d . . . . .
H12 H 0.4509 0.1486 0.6572 0.049 Uiso 1 1 calc R U . . .
C13 C 0.41239(14) 0.0638(4) 0.58894(14) 0.0439(9) Uani 1 1 d . . . . .
H13 H 0.3971 0.1453 0.5722 0.053 Uiso 1 1 calc R U . . .
C14 C 0.05778(12) 0.1231(3) 0.60814(11) 0.0279(6) Uani 1 1 d . . . . .
H14 H 0.0516 0.2030 0.5890 0.033 Uiso 1 1 calc R U . . .
C15 C 0.09070(12) 0.1308(3) 0.65871(11) 0.0281(6) Uani 1 1 d . . . . .
H15 H 0.1063 0.2144 0.6734 0.034 Uiso 1 1 calc R U . . .
C16 C 0.10102(11) 0.0161(3) 0.68830(11) 0.0248(6) Uani 1 1 d . . . . .
C17 C 0.07473(12) -0.1005(3) 0.66433(11) 0.0281(6) Uani 1 1 d . . . . .
H17 H 0.0793 -0.1811 0.6829 0.034 Uiso 1 1 calc R U . . .
C18 C 0.04188(12) -0.1000(3) 0.61352(12) 0.0285(6) Uani 1 1 d . . . . .
H18 H 0.0239 -0.1814 0.5984 0.034 Uiso 1 1 calc R U . . .
C19 C 0.14093(12) 0.0201(3) 0.74242(11) 0.0294(6) Uani 1 1 d . . . . .
H19B H 0.1378 -0.0656 0.7585 0.035 Uiso 1 1 calc R U . . .
H19A H 0.1281 0.0927 0.7595 0.035 Uiso 1 1 calc R U . . .
C20 C 0.20543(11) 0.0433(3) 0.74879(10) 0.0247(6) Uani 1 1 d . . . . .
H20A H 0.2085 0.1282 0.7322 0.030 Uiso 1 1 calc R U . . .
H20B H 0.2296 0.0520 0.7848 0.030 Uiso 1 1 calc R U . . .
C21 C 0.22927(12) -0.0703(3) 0.72671(12) 0.0281(6) Uani 1 1 d . . . . .
H21B H 0.2246 -0.1548 0.7428 0.034 Uiso 1 1 calc R U . . .
H21A H 0.2048 -0.0774 0.6907 0.034 Uiso 1 1 calc R U . . .
C22 C 0.29256(11) -0.0581(3) 0.73196(11) 0.0235(5) Uani 1 1 d . . . . .
C23 C 0.31309(11) -0.1337(3) 0.70127(10) 0.0248(5) Uani 1 1 d . . . . .
H23 H 0.2868 -0.1890 0.6760 0.030 Uiso 1 1 calc R U . . .
C24 C 0.37181(11) -0.1285(3) 0.70752(10) 0.0246(5) Uani 1 1 d . . . . .
H24 H 0.3848 -0.1824 0.6864 0.029 Uiso 1 1 calc R U . . .
C25 C 0.39162(12) 0.0224(3) 0.77136(11) 0.0258(6) Uani 1 1 d . . . . .
H25 H 0.4188 0.0770 0.7962 0.031 Uiso 1 1 calc R U . . .
C26 C 0.33330(12) 0.0227(3) 0.76728(12) 0.0282(6) Uani 1 1 d . . . . .
H26 H 0.3213 0.0780 0.7886 0.034 Uiso 1 1 calc R U . . .
C27 C 0.00163(11) 0.3159(3) 0.49693(9) 0.0215(5) Uani 1 1 d . . . . .
C28 C -0.05759(12) 0.5041(3) 0.43564(11) 0.0240(5) Uani 1 1 d . . . . .
C29 C 0.5000 0.2683(4) 0.7500 0.0269(8) Uani 1 2 d S T P . .
C30 C 0.44164(12) 0.4510(3) 0.68601(11) 0.0268(6) Uani 1 1 d . . . . .
C31 C 0.5000 0.6354(4) 0.7500 0.0216(7) Uani 1 2 d S T P . .
C32 C 0.21327(18) 0.2666(4) 0.62335(15) 0.0272(8) Uani 0.7 1 d . . P A 1
H32A H 0.1883 0.2977 0.5895 0.033 Uiso 0.7 1 calc R U P A 1
H32B H 0.2062 0.1697 0.6253 0.033 Uiso 0.7 1 calc R U P A 1
C33 C 0.2753(2) 0.2880(4) 0.63087(18) 0.0478(14) Uani 0.7 1 d D . P A 1
H33B H 0.3006 0.2720 0.6663 0.057 Uiso 0.7 1 calc R U P A 1
H33A H 0.2875 0.2262 0.6096 0.057 Uiso 0.7 1 calc R U P A 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
Cu1 N5 2.011(2) 5_556 ?
Cu1 N5 2.011(2) . ?
Cu1 N1 2.111(2) . ?
Cu1 N1 2.111(2) 5_556 ?
Cu1 N3 2.252(3) . ?
Cu1 N3 2.252(3) 5_556 ?
Cu2 N9 2.005(3) 1_545 ?
Cu2 N7 2.007(4) . ?
Cu2 N4 2.095(2) 2_656 ?
Cu2 N4 2.095(2) . ?
Cu2 N2 2.250(3) 2_656 ?
Cu2 N2 2.250(3) . ?
Ni1 C27 1.843(3) 5_566 ?
Ni1 C27 1.843(3) . ?
Ni1 C28 1.869(3) . ?
Ni1 C28 1.869(3) 5_566 ?
Ni2 C31 1.833(4) . ?
Ni2 C29 1.837(4) . ?
Ni2 C30 1.868(3) . ?
Ni2 C30 1.868(3) 2_656 ?
O1 C32 1.416(5) . ?
O2 C33 1.4421(11) . ?
N1 C5 1.338(4) . ?
N1 C1 1.344(4) . ?
N2 C12 1.343(4) . ?
N2 C11 1.350(4) . ?
N3 C18 1.347(4) . ?
N3 C14 1.352(4) . ?
N4 C24 1.341(3) . ?
N4 C25 1.346(4) . ?
N5 C27 1.153(4) . ?
N6 C28 1.149(4) . ?
N7 C29 1.157(6) . ?
N8 C30 1.149(4) . ?
N9 C31 1.159(5) . ?
N9 Cu2 2.005(3) 1_565 ?
C1 C2 1.380(4) . ?
C2 C3 1.360(5) . ?
C3 C4 1.404(5) . ?
C3 C6A 1.525(3) . ?
C3 C6B 1.526(3) . ?
C4 C5 1.391(4) . ?
C6A C7A 1.530(3) . ?
C6B C7B 1.530(3) . ?
C7A C8A 1.531(3) . ?
C7B C8B 1.530(3) . ?
C8A C9 1.525(3) . ?
C8B C9 1.525(3) . ?
C9 C10 1.387(5) . ?
C9 C13 1.389(5) . ?
C10 C11 1.388(5) . ?
C12 C13 1.391(5) . ?
C14 C15 1.381(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.386(4) . ?
C16 C19 1.503(4) . ?
C17 C18 1.384(4) . ?
C19 C20 1.540(4) . ?
C20 C21 1.519(4) . ?
C21 C22 1.506(4) . ?
C22 C23 1.390(4) . ?
C22 C26 1.390(4) . ?
C23 C24 1.383(4) . ?
C25 C26 1.390(4) . ?
C32 C33 1.470(6) . ?

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
N5 Cu1 N5 180.0 5_556 . ?
N5 Cu1 N1 89.56(9) 5_556 . ?
N5 Cu1 N1 90.44(9) . . ?
N5 Cu1 N1 90.44(9) 5_556 5_556 ?
N5 Cu1 N1 89.56(9) . 5_556 ?
N1 Cu1 N1 180.0 . 5_556 ?
N5 Cu1 N3 89.04(9) 5_556 . ?
N5 Cu1 N3 90.96(9) . . ?
N1 Cu1 N3 87.37(9) . . ?
N1 Cu1 N3 92.63(9) 5_556 . ?
N5 Cu1 N3 90.96(9) 5_556 5_556 ?
N5 Cu1 N3 89.04(9) . 5_556 ?
N1 Cu1 N3 92.63(9) . 5_556 ?
N1 Cu1 N3 87.37(9) 5_556 5_556 ?
N3 Cu1 N3 180.0 . 5_556 ?
N9 Cu2 N7 180.0 1_545 . ?
N9 Cu2 N4 89.05(6) 1_545 2_656 ?
N7 Cu2 N4 90.95(6) . 2_656 ?
N9 Cu2 N4 89.05(6) 1_545 . ?
N7 Cu2 N4 90.95(6) . . ?
N4 Cu2 N4 178.10(12) 2_656 . ?
N9 Cu2 N2 90.89(7) 1_545 2_656 ?
N7 Cu2 N2 89.11(7) . 2_656 ?
N4 Cu2 N2 87.80(9) 2_656 2_656 ?
N4 Cu2 N2 92.23(9) . 2_656 ?
N9 Cu2 N2 90.89(7) 1_545 . ?
N7 Cu2 N2 89.11(7) . . ?
N4 Cu2 N2 92.23(9) 2_656 . ?
N4 Cu2 N2 87.80(9) . . ?
N2 Cu2 N2 178.22(14) 2_656 . ?
C27 Ni1 C27 180.0 5_566 . ?
C27 Ni1 C28 90.22(11) 5_566 . ?
C27 Ni1 C28 89.78(11) . . ?
C27 Ni1 C28 89.78(11) 5_566 5_566 ?
C27 Ni1 C28 90.22(11) . 5_566 ?
C28 Ni1 C28 180.0 . 5_566 ?
C31 Ni2 C29 180.0 . . ?
C31 Ni2 C30 90.31(9) . . ?
C29 Ni2 C30 89.69(9) . . ?
C31 Ni2 C30 90.31(9) . 2_656 ?
C29 Ni2 C30 89.69(9) . 2_656 ?
C30 Ni2 C30 179.39(18) . 2_656 ?
C5 N1 C1 116.7(3) . . ?
C5 N1 Cu1 122.9(2) . . ?
C1 N1 Cu1 120.2(2) . . ?
C12 N2 C11 115.4(3) . . ?
C12 N2 Cu2 121.0(2) . . ?
C11 N2 Cu2 121.8(2) . . ?
C18 N3 C14 115.3(3) . . ?
C18 N3 Cu1 123.58(19) . . ?
C14 N3 Cu1 120.0(2) . . ?
C24 N4 C25 116.6(2) . . ?
C24 N4 Cu2 122.07(18) . . ?
C25 N4 Cu2 121.28(18) . . ?
C27 N5 Cu1 174.0(2) . . ?
C29 N7 Cu2 180.0 . . ?
C31 N9 Cu2 180.0 . 1_565 ?
N1 C1 C2 123.4(3) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 116.5(3) . . ?
C2 C3 C6A 119.3(3) . . ?
C4 C3 C6A 124.2(3) . . ?
C2 C3 C6B 139.7(6) . . ?
C4 C3 C6B 98.7(5) . . ?
C5 C4 C3 119.9(3) . . ?
N1 C5 C4 122.6(3) . . ?
C3 C6A C7A 111.4(3) . . ?
C3 C6B C7B 105.7(6) . . ?
C6A C7A C8A 111.9(3) . . ?
C8B C7B C6B 119.5(10) . . ?
C9 C8A C7A 112.1(3) . . ?
C9 C8B C7B 115.6(8) . . ?
C10 C9 C13 116.0(3) . . ?
C10 C9 C8A 119.8(4) . . ?
C13 C9 C8A 124.0(4) . . ?
C10 C9 C8B 146.7(8) . . ?
C13 C9 C8B 97.2(8) . . ?
C11 C10 C9 119.5(3) . . ?
N2 C11 C10 124.7(3) . . ?
N2 C12 C13 122.9(4) . . ?
C9 C13 C12 121.2(3) . . ?
N3 C14 C15 124.1(3) . . ?
C14 C15 C16 120.1(3) . . ?
C17 C16 C15 116.2(3) . . ?
C17 C16 C19 122.8(3) . . ?
C15 C16 C19 120.9(3) . . ?
C18 C17 C16 120.3(3) . . ?
N3 C18 C17 124.0(3) . . ?
C16 C19 C20 112.0(2) . . ?
C21 C20 C19 111.9(2) . . ?
C22 C21 C20 116.0(2) . . ?
C23 C22 C26 116.7(2) . . ?
C23 C22 C21 119.5(3) . . ?
C26 C22 C21 123.7(3) . . ?
C24 C23 C22 120.0(3) . . ?
N4 C24 C23 123.5(3) . . ?
N4 C25 C26 123.1(3) . . ?
C25 C26 C22 119.9(3) . . ?
N5 C27 Ni1 178.4(3) . . ?
N6 C28 Ni1 177.3(3) . . ?
N7 C29 Ni2 180.0 . . ?
N8 C30 Ni2 176.9(3) . . ?
N9 C31 Ni2 180.0 . . ?
O1 C32 C33 112.2(4) . . ?
O2 C33 C32 106.6(4) . . ?

_refine_diff_density_max         1.165
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.096



# start Validation Reply Form
_vrf_CHEMW01_996                 
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: Hydrogen atoms of disordered water are omitted from model
but included in the formula.
;
_vrf_PLAT041_996                 
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: Hydrogen atoms of disordered water are omitted from model
but included in the formula.
;
# end Validation Reply Form
