# Electronic Supplementary Material (ESI) for ChemComm.
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1854511'
loop_
_audit_author_name
_audit_author_address
'Sukhendu Mandal'
;IISERTVM
India
;
_audit_update_record             
;
2018-07-09 deposited with the CCDC.	2019-03-25 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            'C57 H41 N6 Ni1.50 O10.50'
_chemical_formula_weight         1066.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6003(2)
_cell_length_b                   18.6486(5)
_cell_length_c                   34.7689(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.7110(10)
_cell_angle_gamma                90
_cell_volume                     5538.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    51299
_cell_measurement_theta_min      2.359
_cell_measurement_theta_max      28.324

_exptl_crystal_description       rectangle
_exptl_crystal_colour            cyan
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   x-ray
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean '\f and \w scans'
_diffrn_reflns_number            51299
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             13628
_reflns_number_gt                8406
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13628
_refine_ls_number_parameters     689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2122
_refine_ls_wR_factor_gt          0.1872
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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 0.45511(5) 0.23276(2) 0.22099(2) 0.01980(13) Uani 1 1 d . . . . .
Ni2 Ni 1.5000 0.0000 0.0000 0.02401(17) Uani 1 2 d S . P . .
O1 O 0.2903(3) 0.15528(13) 0.20218(7) 0.0288(6) Uani 1 1 d . . . . .
H1A H 0.2633 0.1327 0.2217 0.043 Uiso 1 1 d R U . . .
H1B H 0.3298 0.1258 0.1872 0.043 Uiso 1 1 d R U . . .
O2 O 0.4073(3) 0.28501(12) 0.16889(6) 0.0244(5) Uani 1 1 d . . . . .
O10 O 0.9643(8) 0.3455(6) 0.38146(17) 0.206(5) Uani 1 1 d G . . . .
O5 O 1.4539(3) 0.10486(13) -0.01922(8) 0.0328(6) Uani 1 1 d . . . . .
O6 O 1.6263(3) 0.08205(13) 0.03132(7) 0.0314(6) Uani 1 1 d . . . . .
O7 O 0.1623(3) 0.24610(18) 0.15222(8) 0.0459(8) Uani 1 1 d . . . . .
O4 O 0.2936(3) 0.10667(13) 0.27259(7) 0.0302(6) Uani 1 1 d . . . . .
O3 O 0.5017(3) 0.18031(12) 0.27335(6) 0.0234(5) Uani 1 1 d . . . . .
O9 O 0.034(2) 0.1940(15) 0.3824(5) 0.49(2) Uani 1 1 d . . . . .
O8 O 0.6340(10) 0.3359(4) 0.37839(18) 0.152(3) Uani 1 1 d . . . . .
C1 C 0.0630(5) 0.4692(2) 0.30300(13) 0.0408(10) Uani 1 1 d . . . . .
H1C H 0.1301 0.5106 0.3086 0.049 Uiso 1 1 calc R U . . .
H1D H 0.0333 0.4513 0.3273 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1505(4) 0.4121(2) 0.28393(11) 0.0308(8) Uani 1 1 d . . . . .
C3 C 0.1462(5) 0.3406(2) 0.29436(12) 0.0339(9) Uani 1 1 d . . . . .
H3 H 0.0920 0.3269 0.3148 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2213(5) 0.2896(2) 0.27474(11) 0.0302(8) Uani 1 1 d . . . . .
H4 H 0.2179 0.2422 0.2829 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4205(4) 0.13311(17) 0.28795(9) 0.0223(7) Uani 1 1 d . . . . .
C5 C 0.3019(5) 0.37411(19) 0.23422(11) 0.0301(8) Uani 1 1 d . . . . .
H5 H 0.3543 0.3862 0.2132 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2323(5) 0.4279(2) 0.25274(11) 0.0306(8) Uani 1 1 d . . . . .
H6 H 0.2397 0.4751 0.2445 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6447(4) 0.33223(19) 0.27725(11) 0.0286(8) Uani 1 1 d . . . . .
H7 H 0.5928 0.3078 0.2953 0.034 Uiso 1 1 calc R U . . .
C8 C -0.2658(5) 0.3901(2) 0.28942(12) 0.0346(9) Uani 1 1 d . . . . .
H8 H -0.2577 0.4043 0.3152 0.041 Uiso 1 1 calc R U . . .
C9 C -0.1865(4) 0.42771(19) 0.26325(13) 0.0332(9) Uani 1 1 d . . . . .
C10 C -0.0838(5) 0.4913(2) 0.27639(15) 0.0428(11) Uani 1 1 d . . . . .
H10A H -0.1439 0.5249 0.2900 0.051 Uiso 1 1 calc R U . . .
H10B H -0.0526 0.5156 0.2538 0.051 Uiso 1 1 calc R U . . .
C12 C -0.2941(4) 0.3444(2) 0.21488(11) 0.0298(8) Uani 1 1 d . . . . .
H12 H -0.3033 0.3292 0.1892 0.036 Uiso 1 1 calc R U . . .
C11 C -0.2003(5) 0.4031(2) 0.22552(12) 0.0333(9) Uani 1 1 d . . . . .
H11 H -0.1467 0.4260 0.2073 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5841(6) 0.1461(2) 0.15913(11) 0.0383(10) Uani 1 1 d . . . . .
H18 H 0.4826 0.1514 0.1470 0.046 Uiso 1 1 calc R U . . .
C17 C 0.6943(7) 0.1121(3) 0.13978(13) 0.0594(15) Uani 1 1 d . . . . .
H17 H 0.6670 0.0958 0.1146 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8490(6) 0.1020(3) 0.15800(13) 0.0517(12) Uani 1 1 d . . . . .
C15 C 0.8795(5) 0.1266(2) 0.19529(12) 0.0375(9) Uani 1 1 d . . . . .
H15 H 0.9780 0.1198 0.2090 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7640(4) 0.1617(2) 0.21259(11) 0.0298(8) Uani 1 1 d . . . . .
H14 H 0.7888 0.1789 0.2377 0.036 Uiso 1 1 calc R U . . .
C19 C 0.9741(9) 0.0710(5) 0.13714(19) 0.103(3) Uani 1 1 d . . . . .
H19A H 1.0205 0.1109 0.1247 0.124 Uiso 1 1 calc R U . . .
H19B H 1.0539 0.0534 0.1569 0.124 Uiso 1 1 calc R U . . .
C20 C 0.9512(10) 0.0186(4) 0.1102(2) 0.097(2) Uani 1 1 d . . . . .
H20A H 0.8487 0.0238 0.0956 0.116 Uiso 1 1 calc R U . . .
H20B H 0.9562 -0.0280 0.1227 0.116 Uiso 1 1 calc R U . . .
C21 C 1.0831(8) 0.0246(8) 0.0821(2) 0.163(6) Uani 1 1 d . . . . .
C25 C 1.2137(10) -0.0297(5) 0.0938(2) 0.099(2) Uani 1 1 d . . . . .
H25 H 1.2127 -0.0636 0.1133 0.119 Uiso 1 1 calc R U . . .
C24 C 1.3370(9) -0.0206(7) 0.07015(18) 0.159(5) Uani 1 1 d . . . . .
H24 H 1.4358 -0.0365 0.0803 0.191 Uiso 1 1 calc R U . . .
N4 N 1.3246(4) 0.00776(19) 0.03610(9) 0.0363(8) Uani 1 1 d . . . . .
C23 C 1.1914(6) 0.0384(3) 0.02455(15) 0.0630(15) Uani 1 1 d . . . . .
H23 H 1.1764 0.0548 -0.0009 0.076 Uiso 1 1 calc R U . . .
C22 C 1.0716(7) 0.0485(3) 0.04658(17) 0.0640(15) Uani 1 1 d . . . . .
H22 H 0.9815 0.0726 0.0362 0.077 Uiso 1 1 calc R U . . .
C26 C 1.5556(5) 0.12636(19) 0.00781(11) 0.0305(8) Uani 1 1 d . . . . .
C27 C 1.5921(5) 0.20454(18) 0.01174(11) 0.0298(8) Uani 1 1 d . . . . .
C28 C 1.6915(6) 0.22910(19) 0.04294(11) 0.0387(10) Uani 1 1 d . . . . .
H28 H 1.7317 0.1971 0.0621 0.046 Uiso 1 1 calc R U . . .
C29 C 1.7320(5) 0.3006(2) 0.04605(11) 0.0352(9) Uani 1 1 d . . . . .
H29 H 1.8005 0.3160 0.0671 0.042 Uiso 1 1 calc R U . . .
C30 C 1.6721(5) 0.35032(17) 0.01812(10) 0.0264(8) Uani 1 1 d . . . . .
C31 C 1.5694(5) 0.3251(2) -0.01267(11) 0.0354(9) Uani 1 1 d . . . . .
H31 H 1.5262 0.3572 -0.0314 0.042 Uiso 1 1 calc R U . . .
C32 C 1.5297(5) 0.2531(2) -0.01625(11) 0.0338(9) Uani 1 1 d . . . . .
H32 H 1.4615 0.2373 -0.0373 0.041 Uiso 1 1 calc R U . . .
C33 C 1.7214(4) 0.42675(18) 0.02142(9) 0.0240(7) Uani 1 1 d . . . . .
C34 C 1.7804(5) 0.45584(18) 0.05710(9) 0.0255(8) Uani 1 1 d . . . . .
H34 H 1.7864 0.4271 0.0791 0.031 Uiso 1 1 calc R U . . .
C35 C 1.8305(4) 0.52682(18) 0.06065(9) 0.0238(7) Uani 1 1 d . . . . .
C36 C 1.8179(5) 0.56994(18) 0.02785(9) 0.0255(8) Uani 1 1 d . . . . .
H36 H 1.8488 0.6177 0.0300 0.031 Uiso 1 1 calc R U . . .
C38 C 1.7132(5) 0.47098(18) -0.01108(9) 0.0257(8) Uani 1 1 d . . . . .
H38 H 1.6757 0.4522 -0.0352 0.031 Uiso 1 1 calc R U . . .
C37 C 1.7595(4) 0.54236(18) -0.00836(9) 0.0247(7) Uani 1 1 d . . . . .
C39 C 0.6037(4) 0.05468(18) 0.40088(9) 0.0244(7) Uani 1 1 d . . . . .
C40 C 0.5029(5) 0.01276(19) 0.37617(10) 0.0318(9) Uani 1 1 d . . . . .
H40 H 0.4758 -0.0329 0.3838 0.038 Uiso 1 1 calc R U . . .
C41 C 0.4424(5) 0.0391(2) 0.33998(10) 0.0321(9) Uani 1 1 d . . . . .
H41 H 0.3725 0.0113 0.3239 0.039 Uiso 1 1 calc R U . . .
C42 C 0.4847(4) 0.10579(18) 0.32773(9) 0.0236(7) Uani 1 1 d . . . . .
C43 C 0.5862(5) 0.14811(19) 0.35229(10) 0.0300(8) Uani 1 1 d . . . . .
H43 H 0.6156 0.1932 0.3443 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6429(5) 0.12286(18) 0.38853(10) 0.0291(8) Uani 1 1 d . . . . .
H44 H 0.7085 0.1518 0.4051 0.035 Uiso 1 1 calc R U . . .
C45 C 1.7487(5) 0.58821(18) -0.04355(9) 0.0248(7) Uani 1 1 d . . . . .
C46 C 1.8624(5) 0.63944(19) -0.04863(10) 0.0304(8) Uani 1 1 d . . . . .
H46 H 1.9466 0.6454 -0.0295 0.036 Uiso 1 1 calc R U . . .
C47 C 1.8524(5) 0.6817(2) -0.08156(10) 0.0298(8) Uani 1 1 d . . . . .
H47 H 1.9289 0.7159 -0.0843 0.036 Uiso 1 1 calc R U . . .
C48 C 0.2713(4) 0.32695(18) 0.11053(10) 0.0242(7) Uani 1 1 d . . . . .
C49 C 0.3868(5) 0.37701(19) 0.10555(10) 0.0281(8) Uani 1 1 d . . . . .
H49 H 0.4717 0.3823 0.1245 0.034 Uiso 1 1 calc R U . . .
C50 C 1.6239(5) 0.5811(2) -0.07263(10) 0.0293(8) Uani 1 1 d . . . . .
H50 H 1.5462 0.5475 -0.0698 0.035 Uiso 1 1 calc R U . . .
C51 C 0.2802(4) 0.28192(19) 0.14673(10) 0.0265(8) Uani 1 1 d . . . . .
C54 C 0.0606(14) 0.0987(7) 0.3762(3) 0.138(4) Uani 1 1 d . . . . .
C52 C -0.0472(18) 0.0490(9) 0.3159(4) 0.221(8) Uani 1 1 d . . . . .
C53 C -0.0493(15) 0.1775(8) 0.3250(6) 0.244(10) Uani 1 1 d . . . . .
C56 C 0.3608(18) 0.2973(11) 0.3952(5) 0.265(10) Uani 1 1 d . . . . .
C55 C 0.6254(10) 0.3306(4) 0.4136(3) 0.103(3) Uani 1 1 d . . . . .
C57 C 0.4807(17) 0.2972(7) 0.4661(3) 0.170(5) Uani 1 1 d . . . . .
N1 N 0.2989(3) 0.30458(15) 0.24462(9) 0.0260(6) Uani 1 1 d . . . . .
N2 N 0.6277(3) 0.30866(15) 0.23998(8) 0.0239(6) Uani 1 1 d . . . . .
N3 N 0.6201(4) 0.17198(15) 0.19535(8) 0.0243(6) Uani 1 1 d . . . . .
N5 N 0.4866(7) 0.3045(4) 0.4258(2) 0.098(2) Uani 1 1 d . . . . .
N6 N -0.0064(6) 0.1098(3) 0.34010(14) 0.0754(15) Uani 1 1 d . . . . .
O11 O -0.1468(17) 0.3022(13) 0.1380(3) 0.202(9) Uani 0.5 1 d G . P . .


_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 O2 2.056(2) . ?
Ni1 O3 2.064(2) . ?
Ni1 O1 2.075(2) . ?
Ni1 N3 2.095(3) . ?
Ni1 N2 2.101(3) . ?
Ni1 N1 2.129(3) . ?
Ni2 N4 2.077(3) 3_855 ?
Ni2 N4 2.077(3) . ?
Ni2 O5 2.089(2) 3_855 ?
Ni2 O5 2.089(2) . ?
Ni2 O6 2.105(2) 3_855 ?
Ni2 O6 2.105(2) . ?
Ni2 C26 2.413(4) . ?
Ni2 C26 2.413(4) 3_855 ?
O1 H1A 0.8529 . ?
O1 H1B 0.8534 . ?
O2 C51 1.263(4) . ?
O5 C26 1.271(4) . ?
O6 C26 1.267(4) . ?
O7 C51 1.248(5) . ?
O4 C13 1.258(4) . ?
O3 C13 1.266(4) . ?
O9 C54 1.81(3) . ?
O8 C55 1.240(10) . ?
C1 C2 1.502(6) . ?
C1 C10 1.532(6) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 C3 1.384(5) . ?
C2 C6 1.392(6) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.335(5) . ?
C4 H4 0.9300 . ?
C13 C42 1.517(4) . ?
C5 N1 1.347(4) . ?
C5 C6 1.367(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.360(5) . ?
C7 C8 1.364(5) 1_655 ?
C7 H7 0.9300 . ?
C8 C7 1.364(5) 1_455 ?
C8 C9 1.389(6) . ?
C8 H8 0.9300 . ?
C9 C11 1.381(6) . ?
C9 C10 1.517(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 N2 1.340(5) 1_455 ?
C12 C11 1.385(5) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C18 N3 1.350(5) . ?
C18 C17 1.379(7) . ?
C18 H18 0.9300 . ?
C17 C16 1.417(7) . ?
C17 H17 0.9300 . ?
C16 C15 1.372(6) . ?
C16 C19 1.483(7) . ?
C15 C14 1.384(6) . ?
C15 H15 0.9300 . ?
C14 N3 1.325(5) . ?
C14 H14 0.9300 . ?
C19 C20 1.352(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.585(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.307(11) . ?
C21 C25 1.531(13) . ?
C25 C24 1.425(10) . ?
C25 H25 0.9300 . ?
C24 N4 1.290(8) . ?
C24 H24 0.9300 . ?
N4 C23 1.301(6) . ?
C23 C22 1.367(7) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C26 C27 1.494(5) . ?
C27 C28 1.379(5) . ?
C27 C32 1.390(5) . ?
C28 C29 1.379(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(5) . ?
C30 C33 1.488(5) . ?
C31 C32 1.388(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.394(5) . ?
C33 C34 1.394(5) . ?
C34 C35 1.393(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(5) . ?
C35 C39 1.484(4) 2_755 ?
C36 C37 1.398(4) . ?
C36 H36 0.9300 . ?
C38 C37 1.390(5) . ?
C38 H38 0.9300 . ?
C37 C45 1.487(5) . ?
C39 C40 1.388(5) . ?
C39 C44 1.396(5) . ?
C39 C35 1.484(4) 2_745 ?
C40 C41 1.394(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.392(5) . ?
C43 C44 1.380(5) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.393(5) . ?
C45 C46 1.393(5) . ?
C46 C47 1.384(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.386(5) 3_765 ?
C47 H47 0.9300 . ?
C48 C47 1.386(5) 3_765 ?
C48 C49 1.389(5) . ?
C48 C51 1.508(4) . ?
C49 C50 1.380(5) 3_765 ?
C49 H49 0.9300 . ?
C50 C49 1.380(5) 3_765 ?
C50 H50 0.9300 . ?
C54 N6 1.335(10) . ?
C52 N6 1.431(12) . ?
C53 N6 1.402(13) . ?
C56 N5 1.433(13) . ?
C55 N5 1.400(10) . ?
C57 N5 1.412(12) . ?
N2 C12 1.340(5) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 O3 179.65(10) . . ?
O2 Ni1 O1 89.62(10) . . ?
O3 Ni1 O1 90.17(9) . . ?
O2 Ni1 N3 87.55(10) . . ?
O3 Ni1 N3 92.73(10) . . ?
O1 Ni1 N3 87.76(11) . . ?
O2 Ni1 N2 91.08(10) . . ?
O3 Ni1 N2 89.14(10) . . ?
O1 Ni1 N2 178.14(11) . . ?
N3 Ni1 N2 90.54(12) . . ?
O2 Ni1 N1 88.38(10) . . ?
O3 Ni1 N1 91.36(10) . . ?
O1 Ni1 N1 96.95(11) . . ?
N3 Ni1 N1 173.75(11) . . ?
N2 Ni1 N1 84.79(11) . . ?
N4 Ni2 N4 180.0 3_855 . ?
N4 Ni2 O5 90.24(13) 3_855 3_855 ?
N4 Ni2 O5 89.76(13) . 3_855 ?
N4 Ni2 O5 89.76(13) 3_855 . ?
N4 Ni2 O5 90.24(13) . . ?
O5 Ni2 O5 180.00(14) 3_855 . ?
N4 Ni2 O6 90.23(12) 3_855 3_855 ?
N4 Ni2 O6 89.77(12) . 3_855 ?
O5 Ni2 O6 63.40(10) 3_855 3_855 ?
O5 Ni2 O6 116.60(10) . 3_855 ?
N4 Ni2 O6 89.77(12) 3_855 . ?
N4 Ni2 O6 90.23(12) . . ?
O5 Ni2 O6 116.60(10) 3_855 . ?
O5 Ni2 O6 63.40(10) . . ?
O6 Ni2 O6 180.0 3_855 . ?
N4 Ni2 C26 89.29(14) 3_855 . ?
N4 Ni2 C26 90.71(14) . . ?
O5 Ni2 C26 148.23(11) 3_855 . ?
O5 Ni2 C26 31.77(11) . . ?
O6 Ni2 C26 148.37(11) 3_855 . ?
O6 Ni2 C26 31.63(11) . . ?
N4 Ni2 C26 90.71(14) 3_855 3_855 ?
N4 Ni2 C26 89.29(14) . 3_855 ?
O5 Ni2 C26 31.77(11) 3_855 3_855 ?
O5 Ni2 C26 148.23(11) . 3_855 ?
O6 Ni2 C26 31.63(11) 3_855 3_855 ?
O6 Ni2 C26 148.37(11) . 3_855 ?
C26 Ni2 C26 180.0 . 3_855 ?
Ni1 O1 H1A 109.5 . . ?
Ni1 O1 H1B 109.5 . . ?
H1A O1 H1B 109.3 . . ?
C51 O2 Ni1 125.8(2) . . ?
C26 O5 Ni2 88.3(2) . . ?
C26 O6 Ni2 87.7(2) . . ?
C13 O3 Ni1 128.6(2) . . ?
C2 C1 C10 110.1(3) . . ?
C2 C1 H1C 109.6 . . ?
C10 C1 H1C 109.6 . . ?
C2 C1 H1D 109.6 . . ?
C10 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
C3 C2 C6 116.1(4) . . ?
C3 C2 C1 122.5(4) . . ?
C6 C2 C1 121.3(4) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
N1 C4 C3 123.5(3) . . ?
N1 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
O4 C13 O3 126.4(3) . . ?
O4 C13 C42 117.4(3) . . ?
O3 C13 C42 116.1(3) . . ?
N1 C5 C6 123.9(4) . . ?
N1 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C2 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C2 C6 H6 120.0 . . ?
N2 C7 C8 123.1(4) . 1_655 ?
N2 C7 H7 118.5 . . ?
C8 C7 H7 118.5 1_655 . ?
C7 C8 C9 119.9(4) 1_455 . ?
C7 C8 H8 120.0 1_455 . ?
C9 C8 H8 120.0 . . ?
C11 C9 C8 117.4(3) . . ?
C11 C9 C10 121.9(4) . . ?
C8 C9 C10 120.7(4) . . ?
C9 C10 C1 112.4(3) . . ?
C9 C10 H10A 109.1 . . ?
C1 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C1 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N2 C12 C11 122.7(4) 1_455 . ?
N2 C12 H12 118.6 1_455 . ?
C11 C12 H12 118.6 . . ?
C9 C11 C12 119.9(4) . . ?
C9 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N3 C18 C17 121.6(4) . . ?
N3 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C15 C16 C17 116.3(4) . . ?
C15 C16 C19 121.5(5) . . ?
C17 C16 C19 122.0(5) . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N3 C14 C15 123.5(4) . . ?
N3 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C20 C19 C16 124.4(8) . . ?
C20 C19 H19A 106.2 . . ?
C16 C19 H19A 106.2 . . ?
C20 C19 H19B 106.2 . . ?
C16 C19 H19B 106.2 . . ?
H19A C19 H19B 106.4 . . ?
C19 C20 C21 108.6(7) . . ?
C19 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C22 C21 C25 116.6(5) . . ?
C22 C21 C20 128.8(7) . . ?
C25 C21 C20 110.3(9) . . ?
C24 C25 C21 109.9(8) . . ?
C24 C25 H25 125.0 . . ?
C21 C25 H25 125.0 . . ?
N4 C24 C25 126.2(6) . . ?
N4 C24 H24 116.9 . . ?
C25 C24 H24 116.9 . . ?
C24 N4 C23 116.0(5) . . ?
C24 N4 Ni2 122.6(4) . . ?
C23 N4 Ni2 121.3(3) . . ?
N4 C23 C22 125.6(5) . . ?
N4 C23 H23 117.2 . . ?
C22 C23 H23 117.2 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
O6 C26 O5 120.5(3) . . ?
O6 C26 C27 119.8(3) . . ?
O5 C26 C27 119.6(3) . . ?
O6 C26 Ni2 60.63(18) . . ?
O5 C26 Ni2 59.92(18) . . ?
C27 C26 Ni2 178.6(3) . . ?
C28 C27 C32 119.2(3) . . ?
C28 C27 C26 120.0(3) . . ?
C32 C27 C26 120.7(3) . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 117.4(3) . . ?
C31 C30 C33 122.3(3) . . ?
C29 C30 C33 120.3(3) . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C27 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
C38 C33 C34 118.0(3) . . ?
C38 C33 C30 121.2(3) . . ?
C34 C33 C30 120.8(3) . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 C39 121.5(3) . 2_755 ?
C34 C35 C39 119.6(3) . 2_755 ?
C35 C36 C37 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C37 C38 C33 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C38 C37 C36 118.9(3) . . ?
C38 C37 C45 120.3(3) . . ?
C36 C37 C45 120.7(3) . . ?
C40 C39 C44 118.6(3) . . ?
C40 C39 C35 120.4(3) . 2_745 ?
C44 C39 C35 121.0(3) . 2_745 ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.4(3) . . ?
C41 C42 C13 120.3(3) . . ?
C43 C42 C13 120.3(3) . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 121.3(3) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C50 C45 C46 117.8(3) . . ?
C50 C45 C37 120.7(3) . . ?
C46 C45 C37 121.4(3) . . ?
C47 C46 C45 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 120.3(3) . 3_765 ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 3_765 . ?
C47 C48 C49 119.1(3) 3_765 . ?
C47 C48 C51 120.2(3) 3_765 . ?
C49 C48 C51 120.7(3) . . ?
C50 C49 C48 120.3(3) 3_765 . ?
C50 C49 H49 119.8 3_765 . ?
C48 C49 H49 119.8 . . ?
C49 C50 C45 121.3(3) 3_765 . ?
C49 C50 H50 119.4 3_765 . ?
C45 C50 H50 119.4 . . ?
O7 C51 O2 126.3(3) . . ?
O7 C51 C48 117.6(3) . . ?
O2 C51 C48 116.1(3) . . ?
N6 C54 O9 85.0(9) . . ?
O8 C55 N5 118.6(9) . . ?
C4 N1 C5 116.0(3) . . ?
C4 N1 Ni1 124.5(2) . . ?
C5 N1 Ni1 118.0(2) . . ?
C12 N2 C7 116.9(3) 1_655 . ?
C12 N2 Ni1 121.4(2) 1_655 . ?
C7 N2 Ni1 120.7(2) . . ?
C14 N3 C18 118.1(3) . . ?
C14 N3 Ni1 122.0(2) . . ?
C18 N3 Ni1 119.8(3) . . ?
C55 N5 C57 117.6(9) . . ?
C55 N5 C56 113.8(11) . . ?
C57 N5 C56 128.0(11) . . ?
C54 N6 C53 123.9(12) . . ?
C54 N6 C52 118.7(10) . . ?
C53 N6 C52 117.2(12) . . ?

_refine_diff_density_max         2.189
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.118



