# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ata580c_a
_database_code_depnum_ccdc_archive 'CCDC 1911866'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California
United States of America
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H84.40 N48 Ni8 O10.20'
_chemical_formula_weight         2159.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0076 0.0040
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0132 0.0074
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Ni Ni 0.3262 1.3024
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   18.5858(8)
_cell_length_b                   24.9993(10)
_cell_length_c                   40.6220(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18874.3(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.95

_exptl_crystal_description       turquoise
_exptl_crystal_colour            shard
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             8880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.065
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            40016
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         27.971
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4362
_reflns_number_gt                3137
_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 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All fully occupied non-hydrogen atoms were refined anisotropically,
 except the low occupany disorder water molecules. Hydrogen atoms on
 the methyl groups were found in the difference map the rest were placed
 geometrically constrained and refined using a riding model. Hydrogen
 atoms could neither be found nor placed on the water molecules and one
 of ligand oxygen atoms and therefore they were omitted from the refinement
 but not the chemical formula.Displacement and geometrical redtraints were
 used to model the disordered in the ligands.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1503P)²+553.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4362
_refine_ls_number_parameters     467
_refine_ls_number_restraints     695
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.2983
_refine_ls_wR_factor_gt          0.2535
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.17673(7) 0.56850(4) 0.53945(2) 0.0588(4) Uani 1 1 d . . . . .
Ni2 Ni 0.31260(7) 0.56740(4) 0.60231(3) 0.0612(4) Uani 1 1 d . . . . .
N1 N 0.1605(19) 0.5100(11) 0.5065(8) 0.084(3) Uani 0.36 1 d D U P A 1
C1 C 0.1060(19) 0.4766(13) 0.5024(8) 0.086(3) Uani 0.36 1 d D U P A 1
H1 H 0.0692 0.4762 0.5186 0.103 Uiso 0.36 1 calc R U P A 1
C2 C 0.0997(19) 0.4420(12) 0.4754(8) 0.090(3) Uani 0.36 1 d D U P A 1
H2 H 0.0595 0.4187 0.4734 0.109 Uiso 0.36 1 calc R U P A 1
C3 C 0.1527(19) 0.4426(11) 0.4521(7) 0.093(3) Uani 0.36 1 d D U P A 1
H3 H 0.1500 0.4195 0.4336 0.111 Uiso 0.36 1 calc R U P A 1
C4 C 0.2097(18) 0.4768(11) 0.4558(7) 0.093(3) Uani 0.36 1 d D U P A 1
H4 H 0.2469 0.4777 0.4398 0.111 Uiso 0.36 1 calc R U P A 1
C5 C 0.2130(15) 0.5105(9) 0.4833(7) 0.091(3) Uani 0.36 1 d D U P A 1
C6 C 0.2780(17) 0.5467(9) 0.4852(4) 0.097(4) Uani 0.36 1 d D U P A 1
H6 H 0.3233 0.5253 0.4836 0.116 Uiso 0.36 1 calc R U P A 1
C7 C 0.279(2) 0.5913(14) 0.4600(8) 0.114(6) Uani 0.36 1 d D U P A 1
H7A H 0.2502 0.6216 0.4683 0.171 Uiso 0.36 1 calc R U P A 1
H7B H 0.2575 0.5784 0.4394 0.171 Uiso 0.36 1 calc R U P A 1
H7C H 0.3281 0.6029 0.4561 0.171 Uiso 0.36 1 calc R U P A 1
N1' N 0.1639(11) 0.5089(7) 0.5079(4) 0.083(2) Uani 0.64 1 d D U P A 2
C1' C 0.1038(12) 0.4822(8) 0.5054(5) 0.085(3) Uani 0.64 1 d D U P A 2
H1' H 0.0655 0.4900 0.5201 0.102 Uiso 0.64 1 calc R U P A 2
C2' C 0.0941(12) 0.4422(7) 0.4814(4) 0.092(3) Uani 0.64 1 d D U P A 2
H2' H 0.0500 0.4230 0.4798 0.111 Uiso 0.64 1 calc R U P A 2
C3' C 0.1500(11) 0.4316(7) 0.4605(4) 0.093(3) Uani 0.64 1 d D U P A 2
H3' H 0.1446 0.4048 0.4441 0.112 Uiso 0.64 1 calc R U P A 2
C4' C 0.2136(12) 0.4592(7) 0.4627(4) 0.095(3) Uani 0.64 1 d D U P A 2
H4' H 0.2524 0.4516 0.4482 0.114 Uiso 0.64 1 calc R U P A 2
C5' C 0.2199(10) 0.4987(5) 0.4870(4) 0.090(3) Uani 0.64 1 d D U P A 2
C6' C 0.2867(10) 0.5322(5) 0.4926(3) 0.096(3) Uani 0.64 1 d D U P A 2
H6' H 0.3230 0.5078 0.5028 0.115 Uiso 0.64 1 calc R U P A 2
C7' C 0.3211(13) 0.5536(11) 0.4614(4) 0.124(5) Uani 0.64 1 d D U P A 2
H7'1 H 0.3491 0.5858 0.4666 0.185 Uiso 0.64 1 calc R U P A 2
H7'2 H 0.2835 0.5626 0.4454 0.185 Uiso 0.64 1 calc R U P A 2
H7'3 H 0.3530 0.5263 0.4521 0.185 Uiso 0.64 1 calc R U P A 2
O1 O 0.2745(4) 0.5725(3) 0.51530(17) 0.086(2) Uani 1 1 d D . . . .
N2 N 0.3753(11) 0.5042(9) 0.6108(6) 0.088(3) Uani 0.55 1 d D U P B 1
C8 C 0.3777(12) 0.4765(10) 0.6381(6) 0.095(3) Uani 0.55 1 d D U P B 1
H8A H 0.3506 0.4889 0.6564 0.114 Uiso 0.55 1 calc R U P B 1
C9 C 0.4175(11) 0.4298(9) 0.6419(6) 0.100(3) Uani 0.55 1 d D U P B 1
H9A H 0.4180 0.4107 0.6621 0.120 Uiso 0.55 1 calc R U P B 1
C10 C 0.4546(10) 0.4133(8) 0.6161(5) 0.100(3) Uani 0.55 1 d D U P B 1
H10A H 0.4822 0.3814 0.6180 0.120 Uiso 0.55 1 calc R U P B 1
C11 C 0.4550(10) 0.4395(8) 0.5873(6) 0.099(3) Uani 0.55 1 d D U P B 1
H11A H 0.4824 0.4269 0.5691 0.119 Uiso 0.55 1 calc R U P B 1
C12 C 0.4136(9) 0.4861(7) 0.5850(5) 0.094(3) Uani 0.55 1 d D U P B 1
O2 O 0.3691(4) 0.5659(3) 0.55914(17) 0.0823(18) Uani 1 1 d D U . . .
C13 C 0.4097(8) 0.5198(6) 0.5540(5) 0.095(3) Uani 0.55 1 d D U P B 1
H13A H 0.3879 0.4983 0.5357 0.114 Uiso 0.55 1 calc R U P B 1
C14 C 0.4840(10) 0.5392(11) 0.5438(6) 0.116(5) Uani 0.55 1 d D U P B 1
H14A H 0.5153 0.5084 0.5397 0.175 Uiso 0.55 1 calc R U P B 1
H14B H 0.4801 0.5605 0.5236 0.175 Uiso 0.55 1 calc R U P B 1
H14C H 0.5045 0.5613 0.5614 0.175 Uiso 0.55 1 calc R U P B 1
N2' N 0.3836(14) 0.5056(11) 0.6122(7) 0.089(3) Uani 0.45 1 d D U P B 2
C8' C 0.3879(15) 0.4741(12) 0.6380(7) 0.095(3) Uani 0.45 1 d D U P B 2
H8'A H 0.3532 0.4796 0.6548 0.114 Uiso 0.45 1 calc R U P B 2
C9' C 0.4375(14) 0.4338(11) 0.6432(7) 0.099(3) Uani 0.45 1 d D U P B 2
H9'A H 0.4374 0.4124 0.6626 0.119 Uiso 0.45 1 calc R U P B 2
C10' C 0.4851(13) 0.4268(9) 0.6194(6) 0.101(3) Uani 0.45 1 d D U P B 2
H10B H 0.5204 0.3996 0.6218 0.121 Uiso 0.45 1 calc R U P B 2
C11' C 0.4854(12) 0.4565(9) 0.5923(6) 0.100(3) Uani 0.45 1 d D U P B 2
H11B H 0.5202 0.4507 0.5756 0.120 Uiso 0.45 1 calc R U P B 2
C12' C 0.4336(12) 0.4965(8) 0.5888(5) 0.096(3) Uani 0.45 1 d D U P B 2
C13' C 0.4288(10) 0.5330(8) 0.5593(5) 0.096(3) Uani 0.45 1 d D U P B 2
H13B H 0.4695 0.5586 0.5629 0.115 Uiso 0.45 1 calc R U P B 2
C14' C 0.448(2) 0.5070(12) 0.5270(6) 0.119(6) Uani 0.45 1 d D U P B 2
H14D H 0.4906 0.4847 0.5299 0.179 Uiso 0.45 1 calc R U P B 2
H14E H 0.4075 0.4847 0.5197 0.179 Uiso 0.45 1 calc R U P B 2
H14F H 0.4574 0.5346 0.5105 0.179 Uiso 0.45 1 calc R U P B 2
N3 N 0.1731(4) 0.6831(2) 0.56531(16) 0.0542(16) Uani 1 1 d . . . . .
N4 N 0.2032(4) 0.6345(3) 0.56689(15) 0.0582(16) Uani 1 1 d . . . . .
N5 N 0.2525(4) 0.6342(3) 0.58933(15) 0.0574(16) Uani 1 1 d . . . . .
N6 N 0.2558(4) 0.6829(2) 0.60309(15) 0.0580(17) Uani 1 1 d . . . . .
C15 C 0.2068(5) 0.7123(3) 0.58773(19) 0.0566(19) Uani 1 1 d . . . . .
C16 C 0.1938(5) 0.7701(3) 0.5935(2) 0.065(2) Uani 1 1 d . . . . .
H16A H 0.2052 0.7788 0.6165 0.098 Uiso 1 1 calc R U . . .
H16B H 0.1432 0.7784 0.5891 0.098 Uiso 1 1 calc R U . . .
H16C H 0.2246 0.7912 0.5789 0.098 Uiso 1 1 calc R U . . .
N7 N 0.3777(7) 0.6250 0.6250 0.072(3) Uani 1 2 d S TU P B .
N8 N 0.4360(9) 0.6132(9) 0.6294(10) 0.087(8) Uani 0.5 1 d . U P B -1
N9 N 0.4929(12) 0.6052(13) 0.6390(6) 0.129(9) Uani 0.5 1 d . U P B -1
N10 N 0.1250 0.6250 0.5089(2) 0.074(3) Uani 1 2 d S T P A .
N11 N 0.0925(11) 0.6108(6) 0.4838(4) 0.084(5) Uani 0.5 1 d . . P A -1
N12 N 0.0589(19) 0.5962(9) 0.4602(5) 0.144(12) Uani 0.5 1 d . . P A -1
N13 N 0.2300(4) 0.5241(3) 0.57707(17) 0.0647(18) Uani 1 1 d . . . . .
N14 N 0.2426(5) 0.4781(3) 0.57085(18) 0.074(2) Uani 1 1 d . . . . .
N15 N 0.2513(8) 0.4345(4) 0.5653(3) 0.123(5) Uani 1 1 d . . . . .
O1W O 0.3750 0.3750 0.510(2) 0.13(3) Uiso 0.2 2 d S . P C 1
O1W' O 0.3750 0.3750 0.490(3) 0.09(3) Uiso 0.1 2 d S . P D 2
O2WA O 0.6250 0.537(4) 0.6250 0.13(3) Uiso 0.2 2 d S . P E 1
O2WB O 0.6250 0.500(4) 0.6250 0.11(2) Uiso 0.2 2 d S . P F 2
O2WC O 0.6250 0.450(4) 0.6250 0.13(2) Uiso 0.2 2 d S . P G 3
O2WD O 0.6250 0.403(3) 0.6250 0.12(2) Uiso 0.2 2 d S . P H 4


_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
Ni1 N1' 1.980(17) . ?
Ni1 N1 2.01(3) . ?
Ni1 N4 2.051(7) . ?
Ni1 O1 2.067(8) . ?
Ni1 N10 2.112(6) . ?
Ni1 N3 2.133(7) 14_455 ?
Ni1 N13 2.133(7) . ?
Ni2 N2 1.99(2) . ?
Ni2 O2 2.045(7) . ?
Ni2 N2' 2.07(3) . ?
Ni2 N5 2.077(7) . ?
Ni2 N7 2.094(8) . ?
Ni2 N6 2.097(7) 8 ?
Ni2 N13 2.141(8) . ?
N1 C1 1.321(16) . ?
N1 C5 1.358(16) . ?
C1 C2 1.401(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.512(12) . ?
C6 O1 1.384(12) . ?
C6 C7 1.514(12) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N1' C1' 1.306(14) . ?
N1' C5' 1.368(13) . ?
C1' C2' 1.408(14) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.368(16) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.372(16) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.401(15) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.514(11) . ?
C6' O1 1.385(12) . ?
C6' C7' 1.516(11) . ?
C6' H6' 1.0000 . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
N2 C8 1.308(14) . ?
N2 C12 1.347(15) . ?
C8 C9 1.389(17) . ?
C8 H8A 0.9500 . ?
C9 C10 1.322(17) . ?
C9 H9A 0.9500 . ?
C10 C11 1.340(17) . ?
C10 H10A 0.9500 . ?
C11 C12 1.400(17) . ?
C11 H11A 0.9500 . ?
C12 C13 1.518(11) . ?
O2 C13' 1.381(12) . ?
O2 C13 1.394(12) . ?
C13 C14 1.522(11) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N2' C8' 1.311(15) . ?
N2' C12' 1.348(16) . ?
C8' C9' 1.385(17) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.321(18) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.328(18) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.394(18) . ?
C11' H11B 0.9500 . ?
C12' C13' 1.511(11) . ?
C13' C14' 1.506(11) . ?
C13' H13B 1.0000 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
N3 C15 1.325(10) . ?
N3 N4 1.339(9) . ?
N3 Ni1 2.133(7) 14_455 ?
N4 N5 1.292(10) . ?
N5 N6 1.341(9) . ?
N6 C15 1.327(11) . ?
N6 Ni2 2.097(7) 8 ?
C15 C16 1.484(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N7 N8 1.139(19) . ?
N7 Ni2 2.094(8) 8 ?
N8 N9 1.14(3) . ?
N10 N11 1.236(17) . ?
N10 Ni1 2.112(6) 14_455 ?
N11 N12 1.20(3) . ?
N13 N14 1.199(10) . ?
N14 N15 1.126(11) . ?

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
N1' Ni1 N4 170.4(6) . . ?
N1 Ni1 N4 170.3(9) . . ?
N1' Ni1 O1 80.5(6) . . ?
N1 Ni1 O1 81.5(10) . . ?
N4 Ni1 O1 90.5(3) . . ?
N1' Ni1 N10 93.9(6) . . ?
N1 Ni1 N10 91.6(10) . . ?
N4 Ni1 N10 83.7(2) . . ?
O1 Ni1 N10 95.1(3) . . ?
N1' Ni1 N3 101.5(6) . 14_455 ?
N1 Ni1 N3 100.6(10) . 14_455 ?
N4 Ni1 N3 87.5(3) . 14_455 ?
O1 Ni1 N3 178.0(3) . 14_455 ?
N10 Ni1 N3 84.6(2) . 14_455 ?
N1' Ni1 N13 97.3(6) . . ?
N1 Ni1 N13 99.6(10) . . ?
N4 Ni1 N13 85.3(3) . . ?
O1 Ni1 N13 87.6(3) . . ?
N10 Ni1 N13 168.7(3) . . ?
N3 Ni1 N13 92.4(3) 14_455 . ?
N2 Ni2 O2 80.5(7) . . ?
O2 Ni2 N2' 80.0(8) . . ?
N2 Ni2 N5 174.6(7) . . ?
O2 Ni2 N5 94.2(3) . . ?
N2' Ni2 N5 172.6(8) . . ?
N2 Ni2 N7 97.5(7) . . ?
O2 Ni2 N7 95.3(3) . . ?
N2' Ni2 N7 93.4(9) . . ?
N5 Ni2 N7 82.5(3) . . ?
N2 Ni2 N6 98.1(7) . 8 ?
O2 Ni2 N6 178.6(3) . 8 ?
N2' Ni2 N6 98.6(8) . 8 ?
N5 Ni2 N6 87.2(2) . 8 ?
N7 Ni2 N6 85.0(3) . 8 ?
N2 Ni2 N13 95.8(7) . . ?
O2 Ni2 N13 87.1(3) . . ?
N2' Ni2 N13 99.9(8) . . ?
N5 Ni2 N13 84.2(3) . . ?
N7 Ni2 N13 166.7(3) . . ?
N6 Ni2 N13 92.9(3) 8 . ?
C1 N1 C5 117.9(19) . . ?
C1 N1 Ni1 131(2) . . ?
C5 N1 Ni1 110.4(19) . . ?
N1 C1 C2 123.7(19) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.3(19) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.8(19) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.2(18) . . ?
N1 C5 C6 123(2) . . ?
C4 C5 C6 116(2) . . ?
O1 C6 C5 107(2) . . ?
O1 C6 C7 105(2) . . ?
C5 C6 C7 114.3(14) . . ?
O1 C6 H6 110.3 . . ?
C5 C6 H6 110.3 . . ?
C7 C6 H6 110.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1' N1' C5' 120.5(13) . . ?
C1' N1' Ni1 122.6(12) . . ?
C5' N1' Ni1 116.8(13) . . ?
N1' C1' C2' 121.8(14) . . ?
N1' C1' H1' 119.1 . . ?
C2' C1' H1' 119.1 . . ?
C3' C2' C1' 118.0(15) . . ?
C3' C2' H2' 121.0 . . ?
C1' C2' H2' 121.0 . . ?
C2' C3' C4' 121.2(14) . . ?
C2' C3' H3' 119.4 . . ?
C4' C3' H3' 119.4 . . ?
C3' C4' C5' 118.2(14) . . ?
C3' C4' H4' 120.9 . . ?
C5' C4' H4' 120.9 . . ?
N1' C5' C4' 120.3(14) . . ?
N1' C5' C6' 115.3(14) . . ?
C4' C5' C6' 124.4(15) . . ?
O1 C6' C5' 111.6(13) . . ?
O1 C6' C7' 111.7(13) . . ?
C5' C6' C7' 114.6(11) . . ?
O1 C6' H6' 106.1 . . ?
C5' C6' H6' 106.1 . . ?
C7' C6' H6' 106.1 . . ?
C6' C7' H7'1 109.5 . . ?
C6' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C6' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
C6 O1 Ni1 116.1(14) . . ?
C6' O1 Ni1 115.2(9) . . ?
C8 N2 C12 117.7(15) . . ?
C8 N2 Ni2 125.9(14) . . ?
C12 N2 Ni2 116.1(15) . . ?
N2 C8 C9 123.7(17) . . ?
N2 C8 H8A 118.1 . . ?
C9 C8 H8A 118.1 . . ?
C10 C9 C8 117.0(17) . . ?
C10 C9 H9A 121.5 . . ?
C8 C9 H9A 121.5 . . ?
C9 C10 C11 122.8(18) . . ?
C9 C10 H10A 118.6 . . ?
C11 C10 H10A 118.6 . . ?
C10 C11 C12 117.5(16) . . ?
C10 C11 H11A 121.3 . . ?
C12 C11 H11A 121.3 . . ?
N2 C12 C11 121.2(15) . . ?
N2 C12 C13 115.8(16) . . ?
C11 C12 C13 122.9(16) . . ?
C13' O2 Ni2 114.8(10) . . ?
C13 O2 Ni2 115.0(9) . . ?
O2 C13 C12 111.2(14) . . ?
O2 C13 C14 105.6(13) . . ?
C12 C13 C14 111.1(11) . . ?
O2 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8' N2' C12' 114.8(17) . . ?
C8' N2' Ni2 129.9(16) . . ?
C12' N2' Ni2 115.4(17) . . ?
N2' C8' C9' 126.9(19) . . ?
N2' C8' H8'A 116.6 . . ?
C9' C8' H8'A 116.6 . . ?
C10' C9' C8' 115.5(19) . . ?
C10' C9' H9'A 122.3 . . ?
C8' C9' H9'A 122.3 . . ?
C9' C10' C11' 122(2) . . ?
C9' C10' H10B 118.8 . . ?
C11' C10' H10B 118.8 . . ?
C10' C11' C12' 118.7(18) . . ?
C10' C11' H11B 120.6 . . ?
C12' C11' H11B 120.6 . . ?
N2' C12' C11' 121.8(17) . . ?
N2' C12' C13' 114.6(19) . . ?
C11' C12' C13' 123.6(18) . . ?
O2 C13' C14' 116.2(17) . . ?
O2 C13' C12' 114.2(16) . . ?
C14' C13' C12' 114.6(13) . . ?
O2 C13' H13B 103.1 . . ?
C14' C13' H13B 103.1 . . ?
C12' C13' H13B 103.1 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C15 N3 N4 105.7(7) . . ?
C15 N3 Ni1 139.5(6) . 14_455 ?
N4 N3 Ni1 111.7(5) . 14_455 ?
N5 N4 N3 109.6(6) . . ?
N5 N4 Ni1 123.3(5) . . ?
N3 N4 Ni1 127.1(5) . . ?
N4 N5 N6 108.7(6) . . ?
N4 N5 Ni2 124.4(5) . . ?
N6 N5 Ni2 126.8(5) . . ?
C15 N6 N5 106.0(7) . . ?
C15 N6 Ni2 138.9(5) . 8 ?
N5 N6 Ni2 112.4(5) . 8 ?
N3 C15 N6 110.0(7) . . ?
N3 C15 C16 124.7(8) . . ?
N6 C15 C16 125.2(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 N7 Ni2 131.2(19) . 8 ?
N8 N7 Ni2 116.2(15) . . ?
Ni2 N7 Ni2 109.5(6) 8 . ?
N7 N8 N9 168(4) . . ?
N11 N10 Ni1 117.0(8) . 14_455 ?
N11 N10 Ni1 121.0(7) . . ?
Ni1 N10 Ni1 108.0(4) 14_455 . ?
N12 N11 N10 178(3) . . ?
N14 N13 Ni1 116.0(6) . . ?
N14 N13 Ni2 116.4(7) . . ?
Ni1 N13 Ni2 114.3(3) . . ?
N15 N14 N13 176.8(13) . . ?

_refine_diff_density_max         1.002
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.141

