# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1510804'
_audit_update_record             
;
2016-10-19 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            NiC18H24
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H49 N3 Ni O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         650.52

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.117(3)
_cell_length_b                   12.5038(17)
_cell_length_c                   17.872(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.367(6)
_cell_angle_gamma                90
_cell_volume                     3627.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.2826
_cell_measurement_theta_max      24.1556
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.208
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392

_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Apex II Bruker CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            59832
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_full        25.70
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             6711
_reflns_number_gt                3881
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1485
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_number_reflns         6711
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+1.3981P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.74230(3) 0.50279(4) 0.73430(3) 0.02133(16) Uani d . . . 1 . .
O O1 0.85289(14) 0.4480(2) 0.75978(16) 0.0289(6) Uani d . . . 1 . .
O O2 0.64240(14) 0.57537(19) 0.65612(15) 0.0252(6) Uani d . . . 1 . .
N N1 0.73853(18) 0.4668(2) 0.84396(19) 0.0229(7) Uani d . . . 1 . .
N N2 0.68187(18) 0.3593(2) 0.67481(19) 0.0227(7) Uani d . . . 1 . .
N N3 0.80015(18) 0.6528(2) 0.78296(18) 0.0245(7) Uani d . . . 1 . .
C C1 0.8748(2) 0.3557(3) 0.7365(2) 0.0266(9) Uani d . . . 1 . .
C C2 0.9164(2) 0.2764(3) 0.7977(2) 0.0255(9) Uani d . . . 1 . .
C C3 0.9345(2) 0.2970(3) 0.8877(2) 0.0316(10) Uani d . . . 1 . .
H H3 0.8838 0.3295 0.8872 0.038 Uiso calc . . R 1 . .
C C4 1.0042(3) 0.3790(3) 0.9278(3) 0.0447(12) Uani d . . . 1 . .
H H4A 1.0547 0.3506 0.9282 0.067 Uiso calc . . GR 1 . .
H H4B 1.0135 0.3932 0.9853 0.067 Uiso calc . . GR 1 . .
H H4C 0.9888 0.4457 0.8956 0.067 Uiso calc . . GR 1 . .
C C5 0.9544(3) 0.1967(3) 0.9426(3) 0.0431(11) Uani d . . . 1 . .
H H5A 0.9103 0.144 0.9163 0.065 Uiso calc . . GR 1 . .
H H5B 0.959 0.2159 0.9977 0.065 Uiso calc . . GR 1 . .
H H5C 1.0066 0.1662 0.9488 0.065 Uiso calc . . GR 1 . .
C C6 0.9385(2) 0.1815(3) 0.7728(3) 0.0299(10) Uani d . . . 1 . .
H H6 0.9651 0.1274 0.8132 0.036 Uiso calc . . R 1 . .
C C7 0.9230(2) 0.1637(3) 0.6909(2) 0.0320(10) Uani d . . . 1 . .
H H7 0.9391 0.0982 0.6754 0.038 Uiso calc . . R 1 . .
C C8 0.8838(2) 0.2418(3) 0.6316(2) 0.0281(9) Uani d . . . 1 . .
H H8 0.8738 0.2296 0.5754 0.034 Uiso calc . . R 1 . .
C C9 0.8586(2) 0.3382(3) 0.6523(2) 0.0250(9) Uani d . . . 1 . .
C C10 0.8170(2) 0.4230(3) 0.5868(2) 0.0290(9) Uani d . . . 1 . .
H H10 0.7781 0.462 0.6031 0.035 Uiso calc . . R 1 . .
C C11 0.7661(3) 0.3801(3) 0.4989(2) 0.0374(11) Uani d . . . 1 . .
H H11A 0.7385 0.4396 0.4611 0.056 Uiso calc . . GR 1 . .
H H11B 0.7247 0.3299 0.4993 0.056 Uiso calc . . GR 1 . .
H H11C 0.8023 0.3431 0.4798 0.056 Uiso calc . . GR 1 . .
C C12 0.8797(3) 0.5047(3) 0.5873(3) 0.0381(10) Uani d . . . 1 . .
H H12A 0.9176 0.4703 0.5692 0.057 Uiso calc . . GR 1 . .
H H12B 0.9109 0.533 0.644 0.057 Uiso calc . . GR 1 . .
H H12C 0.851 0.5635 0.5492 0.057 Uiso calc . . GR 1 . .
C C13 0.6193(2) 0.6774(3) 0.6479(2) 0.0236(9) Uani d . . . 1 . .
C C14 0.6456(2) 0.7494(3) 0.6034(2) 0.0267(9) Uani d . . . 1 . .
C C15 0.6983(2) 0.7078(3) 0.5636(2) 0.0307(10) Uani d . . . 1 . .
H H15 0.7394 0.6572 0.6041 0.037 Uiso calc . . R 1 . .
C C16 0.7461(3) 0.7933(3) 0.5434(3) 0.0450(12) Uani d . . . 1 . .
H H16A 0.7836 0.7593 0.5244 0.067 Uiso calc . . GR 1 . .
H H16B 0.7781 0.8358 0.5935 0.067 Uiso calc . . GR 1 . .
H H16C 0.7076 0.84 0.4993 0.067 Uiso calc . . GR 1 . .
C C17 0.6447(3) 0.6437(3) 0.4847(3) 0.0421(11) Uani d . . . 1 . .
H H17A 0.603 0.6908 0.4439 0.063 Uiso calc . . GR 1 . .
H H17B 0.6174 0.5853 0.4993 0.063 Uiso calc . . GR 1 . .
H H17C 0.6794 0.614 0.4606 0.063 Uiso calc . . GR 1 . .
C C18 0.6197(2) 0.8552(3) 0.5963(3) 0.0343(10) Uani d . . . 1 . .
H H18 0.6368 0.9041 0.5664 0.041 Uiso calc . . R 1 . .
C C19 0.5700(3) 0.8916(3) 0.6314(3) 0.0369(11) Uani d . . . 1 . .
H H19 0.5538 0.9646 0.6264 0.044 Uiso calc . . R 1 . .
C C20 0.5441(2) 0.8197(3) 0.6741(2) 0.0316(10) Uani d . . . 1 . .
H H20 0.5103 0.8446 0.6987 0.038 Uiso calc . . R 1 . .
C C21 0.5663(2) 0.7122(3) 0.6820(2) 0.0247(9) Uani d . . . 1 . .
C C22 0.5359(2) 0.6326(3) 0.7251(2) 0.0299(10) Uani d . . . 1 . .
H H22 0.5843 0.5873 0.7608 0.036 Uiso calc . . R 1 . .
C C23 0.5041(4) 0.6810(4) 0.7823(3) 0.0758(18) Uani d . . . 1 . .
H H23A 0.4514 0.7166 0.749 0.114 Uiso calc . . GR 1 . .
H H23B 0.544 0.7333 0.8191 0.114 Uiso calc . . GR 1 . .
H H23C 0.4963 0.6245 0.8162 0.114 Uiso calc . . GR 1 . .
C C24 0.4728(3) 0.5583(4) 0.6623(3) 0.0544(14) Uani d . . . 1 . .
H H24A 0.4222 0.5982 0.6289 0.082 Uiso calc . . GR 1 . .
H H24B 0.4606 0.5001 0.6919 0.082 Uiso calc . . GR 1 . .
H H24C 0.4947 0.5283 0.6256 0.082 Uiso calc . . GR 1 . .
C C25 0.8041(2) 0.4883(3) 0.9166(2) 0.0235(9) Uani d . . . 1 . .
H H25 0.8512 0.5192 0.9148 0.028 Uiso calc . . R 1 . .
C C26 0.8069(2) 0.4681(3) 0.9934(2) 0.0284(10) Uani d . . . 1 . .
H H26 0.8545 0.4859 1.0432 0.034 Uiso calc . . R 1 . .
C C27 0.7392(2) 0.4214(3) 0.9967(3) 0.0306(10) Uani d . . . 1 . .
H H27 0.7395 0.4055 1.0488 0.037 Uiso calc . . R 1 . .
C C28 0.6713(2) 0.3984(3) 0.9227(2) 0.0300(10) Uani d . . . 1 . .
H H28 0.6236 0.3672 0.9231 0.036 Uiso calc . . R 1 . .
C C29 0.6733(2) 0.4213(3) 0.8483(2) 0.0255(9) Uani d . . . 1 . .
H H29 0.6264 0.4042 0.7977 0.031 Uiso calc . . R 1 . .
C C30 0.7087(2) 0.2636(3) 0.7103(2) 0.0249(9) Uani d . . . 1 . .
H H30 0.7525 0.261 0.7652 0.03 Uiso calc . . R 1 . .
C C31 0.6751(2) 0.1687(3) 0.6700(3) 0.0302(10) Uani d . . . 1 . .
H H31 0.6958 0.1022 0.6968 0.036 Uiso calc . . R 1 . .
C C32 0.6117(2) 0.1715(3) 0.5910(2) 0.0275(9) Uani d . . . 1 . .
H H32 0.5882 0.107 0.5621 0.033 Uiso calc . . R 1 . .
C C33 0.5824(2) 0.2692(3) 0.5538(2) 0.0258(9) Uani d . . . 1 . .
H H33 0.538 0.2733 0.4993 0.031 Uiso calc . . R 1 . .
C C34 0.6190(2) 0.3609(3) 0.5978(2) 0.0255(9) Uani d . . . 1 . .
H H34 0.5988 0.4282 0.5723 0.031 Uiso calc . . R 1 . .
C C35 0.7657(2) 0.7230(3) 0.8149(2) 0.0287(9) Uani d . . . 1 . .
H H35 0.7201 0.7004 0.8239 0.034 Uiso calc . . R 1 . .
C C36 0.7937(3) 0.8264(3) 0.8353(3) 0.0390(11) Uani d . . . 1 . .
H H36 0.7677 0.8742 0.8576 0.047 Uiso calc . . R 1 . .
C C37 0.8599(3) 0.8594(3) 0.8229(3) 0.0453(12) Uani d . . . 1 . .
H H37 0.8803 0.9304 0.8363 0.054 Uiso calc . . R 1 . .
C C38 0.8961(3) 0.7878(3) 0.7908(3) 0.0394(11) Uani d . . . 1 . .
H H38 0.9419 0.8086 0.7816 0.047 Uiso calc . . R 1 . .
C C39 0.8651(2) 0.6858(3) 0.7723(2) 0.0306(10) Uani d . . . 1 . .
H H39 0.8909 0.6364 0.751 0.037 Uiso calc . . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . 1.970(2) ?
Ni1 O2 . 1.951(2) ?
Ni1 N1 . 2.041(3) ?
Ni1 N2 . 2.124(3) ?
Ni1 N3 . 2.137(3) ?
O1 C1 . 1.345(4) ?
O2 C13 . 1.330(4) ?
N1 C25 . 1.341(4) ?
N1 C29 . 1.345(4) ?
N2 C30 . 1.340(4) ?
N2 C34 . 1.341(5) ?
N3 C35 . 1.343(4) ?
N3 C39 . 1.338(5) ?
C1 C2 . 1.419(5) ?
C1 C9 . 1.417(5) ?
C2 C3 . 1.515(5) ?
C2 C6 . 1.388(5) ?
C3 H3 . 1.0 ?
C3 C4 . 1.536(5) ?
C3 C5 . 1.532(5) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6 . 0.95 ?
C6 C7 . 1.380(5) ?
C7 H7 . 0.95 ?
C7 C8 . 1.384(5) ?
C8 H8 . 0.95 ?
C8 C9 . 1.396(5) ?
C9 C10 . 1.510(5) ?
C10 H10 . 1.0 ?
C10 C11 . 1.523(5) ?
C10 C12 . 1.526(5) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.416(5) ?
C13 C21 . 1.416(5) ?
C14 C15 . 1.514(5) ?
C14 C18 . 1.390(5) ?
C15 H15 . 1.0 ?
C15 C16 . 1.517(5) ?
C15 C17 . 1.535(5) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18 . 0.95 ?
C18 C19 . 1.384(5) ?
C19 H19 . 0.95 ?
C19 C20 . 1.389(5) ?
C20 H20 . 0.95 ?
C20 C21 . 1.392(5) ?
C21 C22 . 1.505(5) ?
C22 H22 . 1.0 ?
C22 C23 . 1.506(6) ?
C22 C24 . 1.514(6) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25 . 0.95 ?
C25 C26 . 1.374(5) ?
C26 H26 . 0.95 ?
C26 C27 . 1.384(5) ?
C27 H27 . 0.95 ?
C27 C28 . 1.378(5) ?
C28 H28 . 0.95 ?
C28 C29 . 1.378(5) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C30 C31 . 1.382(5) ?
C31 H31 . 0.95 ?
C31 C32 . 1.369(5) ?
C32 H32 . 0.95 ?
C32 C33 . 1.380(5) ?
C33 H33 . 0.95 ?
C33 C34 . 1.383(5) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C35 C36 . 1.378(5) ?
C36 H36 . 0.95 ?
C36 C37 . 1.377(6) ?
C37 H37 . 0.95 ?
C37 C38 . 1.377(6) ?
C38 H38 . 0.95 ?
C38 C39 . 1.374(5) ?
C39 H39 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 N1 . . 99.54(11) ?
O1 Ni1 N2 . . 93.86(11) ?
O1 Ni1 N3 . . 86.93(11) ?
O2 Ni1 O1 . . 148.46(11) ?
O2 Ni1 N1 . . 111.97(11) ?
O2 Ni1 N2 . . 85.78(11) ?
O2 Ni1 N3 . . 90.82(10) ?
N1 Ni1 N2 . . 93.72(12) ?
N1 Ni1 N3 . . 91.28(12) ?
N2 Ni1 N3 . . 174.74(11) ?
C1 O1 Ni1 . . 129.5(2) ?
C13 O2 Ni1 . . 132.2(2) ?
C25 N1 Ni1 . . 119.5(2) ?
C25 N1 C29 . . 116.9(3) ?
C29 N1 Ni1 . . 123.6(3) ?
C30 N2 Ni1 . . 121.3(2) ?
C30 N2 C34 . . 117.5(3) ?
C34 N2 Ni1 . . 121.0(2) ?
C35 N3 Ni1 . . 120.7(3) ?
C39 N3 Ni1 . . 121.0(2) ?
C39 N3 C35 . . 117.7(3) ?
O1 C1 C2 . . 119.3(3) ?
O1 C1 C9 . . 120.7(3) ?
C9 C1 C2 . . 119.9(3) ?
C1 C2 C3 . . 119.4(3) ?
C6 C2 C1 . . 118.7(4) ?
C6 C2 C3 . . 121.9(3) ?
C2 C3 H3 . . 107.1 ?
C2 C3 C4 . . 110.7(3) ?
C2 C3 C5 . . 114.8(3) ?
C4 C3 H3 . . 107.1 ?
C5 C3 H3 . . 107.1 ?
C5 C3 C4 . . 109.7(3) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5B . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C2 C6 H6 . . 119.1 ?
C7 C6 C2 . . 121.8(4) ?
C7 C6 H6 . . 119.1 ?
C6 C7 H7 . . 120.3 ?
C6 C7 C8 . . 119.5(4) ?
C8 C7 H7 . . 120.3 ?
C7 C8 H8 . . 119.2 ?
C7 C8 C9 . . 121.6(4) ?
C9 C8 H8 . . 119.2 ?
C1 C9 C10 . . 120.8(3) ?
C8 C9 C1 . . 118.5(3) ?
C8 C9 C10 . . 120.7(3) ?
C9 C10 H10 . . 106.9 ?
C9 C10 C11 . . 114.6(3) ?
C9 C10 C12 . . 110.6(3) ?
C11 C10 H10 . . 106.9 ?
C11 C10 C12 . . 110.5(3) ?
C12 C10 H10 . . 106.9 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O2 C13 C14 . . 120.3(3) ?
O2 C13 C21 . . 119.2(3) ?
C21 C13 C14 . . 120.5(3) ?
C13 C14 C15 . . 119.0(3) ?
C18 C14 C13 . . 118.2(4) ?
C18 C14 C15 . . 122.8(3) ?
C14 C15 H15 . . 107.4 ?
C14 C15 C16 . . 114.6(3) ?
C14 C15 C17 . . 109.7(3) ?
C16 C15 H15 . . 107.4 ?
C16 C15 C17 . . 110.2(3) ?
C17 C15 H15 . . 107.4 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18 . . 118.9 ?
C19 C18 C14 . . 122.3(4) ?
C19 C18 H18 . . 118.9 ?
C18 C19 H19 . . 120.6 ?
C18 C19 C20 . . 118.9(4) ?
C20 C19 H19 . . 120.6 ?
C19 C20 H20 . . 119.1 ?
C19 C20 C21 . . 121.8(4) ?
C21 C20 H20 . . 119.1 ?
C13 C21 C22 . . 119.3(3) ?
C20 C21 C13 . . 118.4(4) ?
C20 C21 C22 . . 122.3(3) ?
C21 C22 H22 . . 106.6 ?
C21 C22 C23 . . 114.8(3) ?
C21 C22 C24 . . 110.8(3) ?
C23 C22 H22 . . 106.6 ?
C23 C22 C24 . . 111.0(4) ?
C24 C22 H22 . . 106.6 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N1 C25 H25 . . 118.2 ?
N1 C25 C26 . . 123.7(3) ?
C26 C25 H25 . . 118.2 ?
C25 C26 H26 . . 120.7 ?
C25 C26 C27 . . 118.6(4) ?
C27 C26 H26 . . 120.7 ?
C26 C27 H27 . . 120.7 ?
C28 C27 C26 . . 118.6(4) ?
C28 C27 H27 . . 120.7 ?
C27 C28 H28 . . 120.4 ?
C29 C28 C27 . . 119.2(4) ?
C29 C28 H28 . . 120.4 ?
N1 C29 C28 . . 123.0(4) ?
N1 C29 H29 . . 118.5 ?
C28 C29 H29 . . 118.5 ?
N2 C30 H30 . . 118.7 ?
N2 C30 C31 . . 122.5(4) ?
C31 C30 H30 . . 118.7 ?
C30 C31 H31 . . 120.4 ?
C32 C31 C30 . . 119.3(4) ?
C32 C31 H31 . . 120.4 ?
C31 C32 H32 . . 120.4 ?
C31 C32 C33 . . 119.1(3) ?
C33 C32 H32 . . 120.4 ?
C32 C33 H33 . . 120.8 ?
C32 C33 C34 . . 118.4(3) ?
C34 C33 H33 . . 120.8 ?
N2 C34 C33 . . 123.1(3) ?
N2 C34 H34 . . 118.5 ?
C33 C34 H34 . . 118.5 ?
N3 C35 H35 . . 118.7 ?
N3 C35 C36 . . 122.6(4) ?
C36 C35 H35 . . 118.7 ?
C35 C36 H36 . . 120.5 ?
C37 C36 C35 . . 118.9(4) ?
C37 C36 H36 . . 120.5 ?
C36 C37 H37 . . 120.6 ?
C38 C37 C36 . . 118.9(4) ?
C38 C37 H37 . . 120.6 ?
C37 C38 H38 . . 120.5 ?
C39 C38 C37 . . 119.0(4) ?
C39 C38 H38 . . 120.5 ?
N3 C39 C38 . . 122.9(4) ?
N3 C39 H39 . . 118.6 ?
C38 C39 H39 . . 118.6 ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1510806'
_audit_update_record             
;
2016-10-19 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            NioPP2Py3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 N4 Ni O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         645.46

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5179(5)
_cell_length_b                   14.6472(8)
_cell_length_c                   15.7614(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.031(2)
_cell_angle_gamma                90
_cell_volume                     2122.13(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    368
_cell_measurement_theta_min      1.9220
_cell_measurement_theta_max      29.6972
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.256
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '  SADABS-2014/5 (Bruker,201)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Apex II Bruker CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            25626
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             3878
_reflns_number_gt                3093
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1184
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         3878
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+2.5316P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.5 0.5 0.5 0.01890(14) Uani d . P S 1 . .
N N1 0.6700(2) 0.48648(14) 0.43253(13) 0.0234(5) Uani d . . . 1 . .
O O1 0.55242(18) 0.63389(11) 0.53039(11) 0.0236(4) Uani d . . . 1 . .
N N2 0.3364(2) 0.53131(14) 0.38264(13) 0.0227(4) Uani d . . . 1 . .
C C1 0.5575(2) 0.71157(17) 0.49001(16) 0.0226(5) Uani d . . . 1 . .
C C6 0.5872(3) 0.79429(18) 0.53878(17) 0.0295(6) Uani d . . . 1 . .
C C15 0.2535(3) 0.60553(17) 0.37773(17) 0.0259(6) Uani d . . . 1 . .
H H15 0.2635 0.6416 0.4291 0.031 Uiso calc U . R 1 . .
C C2 0.5352(3) 0.71822(19) 0.39796(16) 0.0269(6) Uani d . . . 1 . .
H H2 0.5199 0.6641 0.3635 0.032 Uiso calc U . R 1 . .
C C14 0.7746(3) 0.54929(19) 0.44460(17) 0.0287(6) Uani d . . . 1 . .
H H14 0.7707 0.5995 0.482 0.034 Uiso calc U . R 1 . .
C C3 0.5354(3) 0.8018(2) 0.35693(18) 0.0355(7) Uani d . . . 1 . .
H H3 0.5193 0.8041 0.2949 0.043 Uiso calc U . R 1 . .
C C16 0.1537(3) 0.6325(2) 0.30161(19) 0.0354(7) Uani d . . . 1 . .
H H16 0.0968 0.686 0.3007 0.043 Uiso calc U . R 1 . .
C C4 0.5584(3) 0.8816(2) 0.4047(2) 0.0400(7) Uani d . . . 1 . .
H H4 0.5562 0.9389 0.3761 0.048 Uiso calc U . R 1 . .
C C5 0.5848(3) 0.87665(19) 0.4950(2) 0.0371(7) Uani d . . . 1 . .
H H5 0.6019 0.9315 0.5283 0.044 Uiso calc U . R 1 . .
C C19 0.3183(3) 0.4809(2) 0.31015(17) 0.0347(7) Uani d . . . 1 . .
H H19 0.3754 0.4273 0.3128 0.042 Uiso calc U . R 1 . .
C C10 0.6793(3) 0.4156(2) 0.3812(2) 0.0377(7) Uani d . . . 1 . .
H H10 0.6074 0.3692 0.3734 0.045 Uiso calc U . R 1 . .
C C13 0.8883(3) 0.5450(2) 0.4054(2) 0.0394(7) Uani d . . . 1 . .
H H13 0.9604 0.5914 0.4157 0.047 Uiso calc U . R 1 . .
C C17 0.1382(3) 0.5803(2) 0.22702(19) 0.0473(8) Uani d . . . 1 . .
H H17 0.0717 0.5977 0.1734 0.057 Uiso calc U . R 1 . .
C C18 0.2207(4) 0.5028(2) 0.23160(19) 0.0491(9) Uani d . . . 1 . .
H H18 0.2108 0.4648 0.1815 0.059 Uiso calc U . R 1 . .
C C7 0.6269(4) 0.7893(2) 0.6383(2) 0.0499(9) Uani d . . . 1 . .
H H7 0.5646 0.7416 0.6557 0.06 Uiso calc U . R 1 . .
C C12 0.8959(4) 0.4725(2) 0.3514(2) 0.0520(9) Uani d . . . 1 . .
H H12 0.9728 0.468 0.3234 0.062 Uiso calc U . R 1 . .
C C11 0.7893(4) 0.4067(2) 0.3388(3) 0.0579(10) Uani d . . . 1 . .
H H11 0.7911 0.3558 0.3017 0.069 Uiso calc U . R 1 . .
C C9 0.7907(4) 0.7579(4) 0.6719(3) 0.0858(16) Uani d . . . 1 . .
H H9A 0.8068 0.704 0.6388 0.129 Uiso calc U . R 1 . .
H H9B 0.8123 0.7428 0.7345 0.129 Uiso calc U . R 1 . .
H H9C 0.8547 0.8075 0.6632 0.129 Uiso calc U . R 1 . .
C C8 0.6125(8) 0.8749(3) 0.6865(3) 0.117(2) Uani d . . . 1 . .
H H8A 0.6753 0.9222 0.672 0.176 Uiso calc U . R 1 . .
H H8B 0.6416 0.8632 0.7499 0.176 Uiso calc U . R 1 . .
H H8C 0.5112 0.8956 0.6694 0.176 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 3_666 2.0494(17) ?
Ni1 O1 . 2.0494(17) ?
Ni1 N2 . 2.136(2) ?
Ni1 N2 3_666 2.136(2) ?
Ni1 N1 3_666 2.1634(19) ?
Ni1 N1 . 2.1634(19) ?
N1 C10 . 1.332(3) ?
N1 C14 . 1.333(3) ?
O1 C1 . 1.311(3) ?
N2 C19 . 1.333(3) ?
N2 C15 . 1.334(3) ?
C1 C2 . 1.414(3) ?
C1 C6 . 1.423(4) ?
C6 C5 . 1.387(4) ?
C6 C7 . 1.517(4) ?
C15 C16 . 1.381(4) ?
C15 H15 . 0.95 ?
C2 C3 . 1.384(4) ?
C2 H2 . 0.95 ?
C14 C13 . 1.379(4) ?
C14 H14 . 0.95 ?
C3 C4 . 1.377(4) ?
C3 H3 . 0.95 ?
C16 C17 . 1.378(4) ?
C16 H16 . 0.95 ?
C4 C5 . 1.383(4) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C19 C18 . 1.379(4) ?
C19 H19 . 0.95 ?
C10 C11 . 1.387(4) ?
C10 H10 . 0.95 ?
C13 C12 . 1.374(5) ?
C13 H13 . 0.95 ?
C17 C18 . 1.372(4) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C7 C8 . 1.491(5) ?
C7 C9 . 1.579(6) ?
C7 H7 . 1.0 ?
C12 C11 . 1.376(5) ?
C12 H12 . 0.95 ?
C11 H11 . 0.95 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O1 3_666 . 180.0 ?
O1 Ni1 N2 3_666 . 85.67(7) ?
O1 Ni1 N2 . . 94.33(7) ?
O1 Ni1 N2 3_666 3_666 94.33(7) ?
O1 Ni1 N2 . 3_666 85.67(7) ?
N2 Ni1 N2 . 3_666 180.00(11) ?
O1 Ni1 N1 3_666 3_666 91.99(7) ?
O1 Ni1 N1 . 3_666 88.01(7) ?
N2 Ni1 N1 . 3_666 86.32(7) ?
N2 Ni1 N1 3_666 3_666 93.67(7) ?
O1 Ni1 N1 3_666 . 88.01(7) ?
O1 Ni1 N1 . . 91.99(7) ?
N2 Ni1 N1 . . 93.67(7) ?
N2 Ni1 N1 3_666 . 86.33(7) ?
N1 Ni1 N1 3_666 . 180.0 ?
C10 N1 C14 . . 117.3(2) ?
C10 N1 Ni1 . . 123.07(17) ?
C14 N1 Ni1 . . 119.55(17) ?
C1 O1 Ni1 . . 138.99(16) ?
C19 N2 C15 . . 117.3(2) ?
C19 N2 Ni1 . . 121.76(17) ?
C15 N2 Ni1 . . 120.85(17) ?
O1 C1 C2 . . 122.9(2) ?
O1 C1 C6 . . 120.3(2) ?
C2 C1 C6 . . 116.8(2) ?
C5 C6 C1 . . 119.8(2) ?
C5 C6 C7 . . 121.6(3) ?
C1 C6 C7 . . 118.6(2) ?
N2 C15 C16 . . 123.2(3) ?
N2 C15 H15 . . 118.4 ?
C16 C15 H15 . . 118.4 ?
C3 C2 C1 . . 121.5(3) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
N1 C14 C13 . . 123.3(3) ?
N1 C14 H14 . . 118.4 ?
C13 C14 H14 . . 118.4 ?
C4 C3 C2 . . 121.0(3) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C17 C16 C15 . . 118.7(3) ?
C17 C16 H16 . . 120.7 ?
C15 C16 H16 . . 120.7 ?
C3 C4 C5 . . 118.6(3) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
C4 C5 C6 . . 122.2(3) ?
C4 C5 H5 . . 118.9 ?
C6 C5 H5 . . 118.9 ?
N2 C19 C18 . . 123.2(3) ?
N2 C19 H19 . . 118.4 ?
C18 C19 H19 . . 118.4 ?
N1 C10 C11 . . 122.9(3) ?
N1 C10 H10 . . 118.5 ?
C11 C10 H10 . . 118.5 ?
C12 C13 C14 . . 119.1(3) ?
C12 C13 H13 . . 120.5 ?
C14 C13 H13 . . 120.5 ?
C18 C17 C16 . . 118.8(3) ?
C18 C17 H17 . . 120.6 ?
C16 C17 H17 . . 120.6 ?
C17 C18 C19 . . 118.8(3) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
C8 C7 C6 . . 117.1(3) ?
C8 C7 C9 . . 106.7(4) ?
C6 C7 C9 . . 108.7(3) ?
C8 C7 H7 . . 108.0 ?
C6 C7 H7 . . 108.0 ?
C9 C7 H7 . . 108.0 ?
C13 C12 C11 . . 118.4(3) ?
C13 C12 H12 . . 120.8 ?
C11 C12 H12 . . 120.8 ?
C12 C11 C10 . . 119.0(3) ?
C12 C11 H11 . . 120.5 ?
C10 C11 H11 . . 120.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?



####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1510808'
_audit_update_record             
;
2016-10-19 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            NiDPhP
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 N2 Ni O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         707.48
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6216(6)
_cell_length_b                   15.5037(10)
_cell_length_c                   19.9185(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.902(2)
_cell_angle_gamma                90
_cell_volume                     3584.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.3820
_cell_measurement_theta_max      25.3316
_cell_measurement_temperature    102.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.094
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480

_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      102.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            53784
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             13038
_reflns_number_gt                12380
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0963
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_number_reflns         13038
_refine_ls_number_parameters     919
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+3.4064P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 5580 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(3)

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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.24436(4) 0.51017(3) 0.49851(3) 0.01254(13) Uani d . . . 1 . .
Ni Ni2 0.76382(5) 0.48395(3) 0.96933(3) 0.01434(13) Uani d . . . 1 . .
O O1 0.2520(3) 0.4677(2) 0.40826(14) 0.0166(7) Uani d . . . 1 . .
O O3 0.8334(3) 0.4685(2) 0.88554(14) 0.0174(7) Uani d . . . 1 . .
O O2 0.3071(2) 0.52819(19) 0.58921(14) 0.0135(6) Uani d . . . 1 . .
O O4 0.7790(3) 0.5367(2) 1.05653(15) 0.0183(7) Uani d . . . 1 . .
N N1 0.0734(3) 0.5108(3) 0.51186(17) 0.0160(7) Uani d . . . 1 . .
N N4 0.7731(3) 0.3614(3) 1.0060(2) 0.0176(8) Uani d . . . 1 . .
N N2 0.2487(3) 0.6362(3) 0.46846(19) 0.0161(8) Uani d . . . 1 . .
N N3 0.5921(3) 0.4797(3) 0.95118(17) 0.0164(7) Uani d . . . 1 . .
C C41 0.0314(4) 0.5082(3) 0.5731(2) 0.0195(9) Uani d . . . 1 . .
H H41 0.0831 0.5025 0.6113 0.023 Uiso calc U . R 1 . .
C C31 0.5070(4) 0.5763(3) 0.5154(2) 0.0170(10) Uani d . . . 1 . .
C C7 0.1764(4) 0.3175(3) 0.4863(2) 0.0155(9) Uani d . . . 1 . .
C C0AA 0.2289(4) 0.3934(3) 0.3785(2) 0.0136(9) Uani d . . . 1 . .
C C6 0.2456(4) 0.3854(3) 0.3084(2) 0.0177(10) Uani d . . . 1 . .
C C47 0.8918(4) 0.4023(3) 0.8616(2) 0.0138(9) Uani d . . . 1 . .
C C65 0.7351(4) 0.6037(3) 1.0872(2) 0.0144(9) Uani d . . . 1 . .
C C19 0.3699(4) 0.5952(3) 0.6100(2) 0.0134(9) Uani d . . . 1 . .
C C61 1.0882(4) 0.5231(3) 1.0354(2) 0.0223(10) Uani d . . . 1 . .
H H61 1.0853 0.5829 1.0454 0.027 Uiso calc U . R 1 . .
C C67 0.6295(4) 0.7398(3) 1.0882(2) 0.0194(10) Uani d . . . 1 . .
H H67 0.5913 0.7855 1.0644 0.023 Uiso calc U . R 1 . .
C C64 1.0944(4) 0.3488(3) 1.0075(2) 0.0215(10) Uani d . . . 1 . .
H H64 1.0967 0.2886 0.9986 0.026 Uiso calc U . R 1 . .
C C53 0.7434(4) 0.3966(3) 0.7663(2) 0.0151(9) Uani d . . . 1 . .
C C52 0.9943(4) 0.3691(3) 0.8942(2) 0.0167(9) Uani d . . . 1 . .
C C66 0.6771(4) 0.6727(3) 1.0516(2) 0.0144(9) Uani d . . . 1 . .
C C33 0.5382(4) 0.4424(4) 0.4555(3) 0.0239(11) Uani d . . . 1 . .
H H33 0.537 0.3812 0.4545 0.029 Uiso calc U . R 1 . .
C C59 1.0414(4) 0.4038(3) 0.9594(2) 0.0163(10) Uani d . . . 1 . .
C C23 0.5283(4) 0.6973(3) 0.5978(2) 0.0194(10) Uani d . . . 1 . .
H H23 0.5924 0.7165 0.5741 0.023 Uiso calc U . R 1 . .
C C12 0.0751(4) 0.2881(3) 0.5145(3) 0.0256(11) Uani d . . . 1 . .
H H12 0.0112 0.2719 0.4856 0.031 Uiso calc U . R 1 . .
C C36 0.5449(4) 0.6206(4) 0.4600(3) 0.0251(11) Uani d . . . 1 . .
H H36 0.549 0.6818 0.4614 0.03 Uiso calc U . R 1 . .
C C83 0.5434(4) 0.4828(3) 0.8891(2) 0.0178(9) Uani d . . . 1 . .
H H83 0.5913 0.4871 0.852 0.021 Uiso calc U . R 1 . .
C C48 0.8518(4) 0.3641(3) 0.8004(2) 0.0157(9) Uani d . . . 1 . .
C C82 0.5596(4) 0.6991(3) 0.9450(2) 0.0215(10) Uani d . . . 1 . .
H H82 0.497 0.7147 0.9713 0.026 Uiso calc U . R 1 . .
C C71 0.8015(4) 0.5364(3) 1.1983(2) 0.0147(9) Uani d . . . 1 . .
C C77 0.6653(4) 0.6745(3) 0.9776(2) 0.0146(9) Uani d . . . 1 . .
C C78 0.7549(4) 0.6534(3) 0.9364(2) 0.0179(10) Uani d . . . 1 . .
H H78 0.8276 0.6374 0.9565 0.022 Uiso calc U . R 1 . .
C C32 0.5073(3) 0.4858(3) 0.5129(2) 0.0172(9) Uani d . . . 1 . .
H H32 0.4861 0.4538 0.5511 0.021 Uiso calc U . R 1 . .
C C20 0.3402(4) 0.6405(3) 0.6682(2) 0.0163(9) Uani d . . . 1 . .
C C13 0.2932(4) 0.4569(3) 0.2686(2) 0.0170(10) Uani d . . . 1 . .
C C68 0.6360(4) 0.7420(3) 1.1570(2) 0.0225(10) Uani d . . . 1 . .
H H68 0.6033 0.7887 1.1805 0.027 Uiso calc U . R 1 . .
C C24 0.4691(4) 0.6230(3) 0.5756(2) 0.0157(9) Uani d . . . 1 . .
C C29 0.1341(4) 0.5017(3) 0.7638(2) 0.0223(10) Uani d . . . 1 . .
H H29 0.1245 0.4428 0.7756 0.027 Uiso calc U . R 1 . .
C C25 0.2409(4) 0.6128(3) 0.7072(2) 0.0161(10) Uani d . . . 1 . .
C C79 0.7404(4) 0.6551(3) 0.8669(2) 0.0224(11) Uani d . . . 1 . .
H H79 0.8029 0.64 0.8403 0.027 Uiso calc U . R 1 . .
C C44 0.2748(5) 0.8064(3) 0.4294(3) 0.0311(13) Uani d . . . 1 . .
H H44 0.2841 0.8646 0.416 0.037 Uiso calc U . R 1 . .
C C74 0.9183(4) 0.4101(3) 1.2764(2) 0.0228(11) Uani d . . . 1 . .
H H74 0.9583 0.3677 1.303 0.027 Uiso calc U . R 1 . .
C C70 0.7412(4) 0.6065(3) 1.1583(2) 0.0145(9) Uani d . . . 1 . .
C C73 0.9706(4) 0.4490(3) 1.2236(2) 0.0203(10) Uani d . . . 1 . .
H H73 1.0465 0.4326 1.2134 0.024 Uiso calc U . R 1 . .
C C51 1.0507(4) 0.2997(3) 0.8646(2) 0.0187(10) Uani d . . . 1 . .
H H51 1.1183 0.277 0.8867 0.022 Uiso calc U . R 1 . .
C C60 1.0400(4) 0.4929(3) 0.9746(2) 0.0193(10) Uani d . . . 1 . .
H H60 1.006 0.5325 0.943 0.023 Uiso calc U . R 1 . .
C C86 0.4063(4) 0.4707(4) 0.9955(3) 0.0310(12) Uani d . . . 1 . .
H H86 0.3602 0.4668 1.0334 0.037 Uiso calc U . R 1 . .
C C3 0.1615(4) 0.2435(3) 0.3765(3) 0.0207(10) Uani d . . . 1 . .
H H3 0.132 0.1951 0.3993 0.025 Uiso calc U . R 1 . .
C C1AA 0.1872(4) 0.3187(3) 0.4129(2) 0.0170(10) Uani d . . . 1 . .
C C88 0.8034(5) 0.3473(3) 1.0701(3) 0.0275(12) Uani d . . . 1 . .
H H88 0.8259 0.3947 1.098 0.033 Uiso calc U . R 1 . .
C C46 0.2206(4) 0.7013(3) 0.5091(2) 0.0176(10) Uani d . . . 1 . .
H H46 0.191 0.688 0.5515 0.021 Uiso calc U . R 1 . .
C C39 -0.1603(4) 0.5234(3) 0.5263(3) 0.0321(12) Uani d . . . 1 . .
H H39 -0.2409 0.5284 0.5313 0.038 Uiso calc U . R 1 . .
C C54 0.6455(4) 0.3451(3) 0.7614(2) 0.0184(10) Uani d . . . 1 . .
H H54 0.6467 0.2898 0.7819 0.022 Uiso calc U . R 1 . .
C C30 0.2242(4) 0.5261(3) 0.7250(2) 0.0176(10) Uani d . . . 1 . .
H H30 0.2757 0.4835 0.7101 0.021 Uiso calc U . R 1 . .
C C72 0.9135(4) 0.5119(3) 1.1853(2) 0.0210(10) Uani d . . . 1 . .
H H72 0.9513 0.5386 1.1496 0.025 Uiso calc U . R 1 . .
C C63 1.1437(4) 0.3797(4) 1.0676(2) 0.0256(11) Uani d . . . 1 . .
H H63 1.1797 0.3408 1.099 0.031 Uiso calc U . R 1 . .
C C90 0.7707(5) 0.1959(4) 1.0573(3) 0.0375(15) Uani d . . . 1 . .
H H90 0.7699 0.1392 1.0754 0.045 Uiso calc U . R 1 . .
C C34 0.5704(4) 0.4877(4) 0.4000(2) 0.0288(12) Uani d . . . 1 . .
H H34 0.5882 0.4581 0.3601 0.035 Uiso calc U . R 1 . .
C C80 0.6360(5) 0.6785(3) 0.8363(2) 0.0241(11) Uani d . . . 1 . .
H H80 0.6261 0.6795 0.7886 0.029 Uiso calc U . R 1 . .
C C87 0.5242(4) 0.4741(3) 1.0044(2) 0.0230(10) Uani d . . . 1 . .
H H87 0.5588 0.4725 1.0486 0.028 Uiso calc U . R 1 . .
C C5 0.2197(4) 0.3073(3) 0.2756(2) 0.0231(11) Uani d . . . 1 . .
H H5 0.2317 0.3026 0.2289 0.028 Uiso calc U . R 1 . .
C C42 0.2884(4) 0.6558(3) 0.4087(2) 0.0220(10) Uani d . . . 1 . .
H H42 0.3079 0.6102 0.3795 0.026 Uiso calc U . R 1 . .
C C91 0.7398(4) 0.2101(3) 0.9911(3) 0.0307(13) Uani d . . . 1 . .
H H91 0.718 0.1635 0.9622 0.037 Uiso calc U . R 1 . .
C C45 0.2333(4) 0.7868(3) 0.4915(3) 0.0273(12) Uani d . . . 1 . .
H H45 0.2138 0.8315 0.5215 0.033 Uiso calc U . R 1 . .
C C37 0.0006(4) 0.5179(4) 0.4577(2) 0.0242(10) Uani d . . . 1 . .
H H37 0.0306 0.5176 0.4142 0.029 Uiso calc U . R 1 . .
C C84 0.4241(4) 0.4800(3) 0.8771(3) 0.0253(10) Uani d . . . 1 . .
H H84 0.3908 0.4828 0.8326 0.03 Uiso calc U . R 1 . .
C C69 0.6913(4) 0.6748(3) 1.1922(2) 0.0196(10) Uani d . . . 1 . .
H H69 0.6951 0.6755 1.2399 0.023 Uiso calc U . R 1 . .
C C35 0.5766(5) 0.5781(4) 0.4031(3) 0.0326(13) Uani d . . . 1 . .
H H35 0.6026 0.6099 0.366 0.039 Uiso calc U . R 1 . .
C C4 0.1775(4) 0.2373(3) 0.3088(3) 0.0254(11) Uani d . . . 1 . .
H H4 0.1596 0.1853 0.2853 0.031 Uiso calc U . R 1 . .
C C56 0.5419(4) 0.4546(3) 0.6975(2) 0.0208(10) Uani d . . . 1 . .
H H56 0.474 0.4737 0.6735 0.025 Uiso calc U . R 1 . .
C C57 0.6382(4) 0.5080(3) 0.7033(2) 0.0227(10) Uani d . . . 1 . .
H H57 0.6358 0.564 0.6839 0.027 Uiso calc U . R 1 . .
C C92 0.7411(4) 0.2939(3) 0.9668(3) 0.0223(11) Uani d . . . 1 . .
H H92 0.7186 0.3041 0.921 0.027 Uiso calc U . R 1 . .
C C10 0.1586(5) 0.3044(4) 0.6261(3) 0.0325(13) Uani d . . . 1 . .
H H10 0.1529 0.2991 0.6733 0.039 Uiso calc U . R 1 . .
C C11 0.0663(5) 0.2821(4) 0.5825(3) 0.0316(13) Uani d . . . 1 . .
H H11 -0.0036 0.2626 0.6002 0.038 Uiso calc U . R 1 . .
C C26 0.1618(4) 0.6736(3) 0.7286(2) 0.0233(11) Uani d . . . 1 . .
H H26 0.1703 0.7325 0.7166 0.028 Uiso calc U . R 1 . .
C C58 0.7376(4) 0.4790(3) 0.7377(2) 0.0197(9) Uani d . . . 1 . .
H H58 0.803 0.5158 0.7418 0.024 Uiso calc U . R 1 . .
C C9 0.2585(5) 0.3342(3) 0.5998(3) 0.0253(12) Uani d . . . 1 . .
H H9 0.3216 0.3505 0.6292 0.03 Uiso calc U . R 1 . .
C C38 -0.1177(4) 0.5256(4) 0.4635(3) 0.0325(13) Uani d . . . 1 . .
H H38 -0.1679 0.5322 0.4247 0.039 Uiso calc U . R 1 . .
C C85 0.3551(4) 0.4729(3) 0.9320(3) 0.0328(13) Uani d . . . 1 . .
H H85 0.2737 0.4697 0.9256 0.039 Uiso calc U . R 1 . .
C C14 0.2416(4) 0.5381(3) 0.2641(2) 0.0205(10) Uani d . . . 1 . .
H H14 0.1754 0.5496 0.2888 0.025 Uiso calc U . R 1 . .
C C50 1.0115(4) 0.2636(3) 0.8046(2) 0.0223(11) Uani d . . . 1 . .
H H50 1.0523 0.2174 0.7854 0.027 Uiso calc U . R 1 . .
C C21 0.4016(4) 0.7148(3) 0.6884(2) 0.0221(10) Uani d . . . 1 . .
H H21 0.3791 0.7461 0.7266 0.026 Uiso calc U . R 1 . .
C C55 0.5451(4) 0.3739(3) 0.7267(2) 0.0197(10) Uani d . . . 1 . .
H H55 0.479 0.3378 0.7232 0.024 Uiso calc U . R 1 . .
C C18 0.3900(4) 0.4427(4) 0.2308(2) 0.0273(12) Uani d . . . 1 . .
H H18 0.4259 0.3876 0.2317 0.033 Uiso calc U . R 1 . .
C C8 0.2677(4) 0.3406(3) 0.5309(3) 0.0203(11) Uani d . . . 1 . .
H H8 0.3375 0.361 0.5137 0.024 Uiso calc U . R 1 . .
C C40 -0.0868(4) 0.5138(4) 0.5822(3) 0.0287(11) Uani d . . . 1 . .
H H40 -0.1157 0.5111 0.6259 0.034 Uiso calc U . R 1 . .
C C22 0.4957(4) 0.7434(3) 0.6532(3) 0.0238(11) Uani d . . . 1 . .
H H22 0.5366 0.7938 0.6672 0.029 Uiso calc U . R 1 . .
C C49 0.9109(4) 0.2958(3) 0.7723(2) 0.0200(10) Uani d . . . 1 . .
H H49 0.8827 0.2711 0.7311 0.024 Uiso calc U . R 1 . .
C C17 0.4341(4) 0.5082(5) 0.1919(2) 0.0358(14) Uani d . . . 1 . .
H H17 0.5009 0.4978 0.1676 0.043 Uiso calc U . R 1 . .
C C76 0.7495(4) 0.4964(3) 1.2516(2) 0.0237(11) Uani d . . . 1 . .
H H76 0.6733 0.5123 1.2617 0.028 Uiso calc U . R 1 . .
C C81 0.5453(4) 0.7008(3) 0.8760(3) 0.0245(11) Uani d . . . 1 . .
H H81 0.4731 0.7173 0.8553 0.029 Uiso calc U . R 1 . .
C C28 0.0574(4) 0.5637(4) 0.7854(2) 0.0253(11) Uani d . . . 1 . .
H H28 -0.0038 0.5475 0.8126 0.03 Uiso calc U . R 1 . .
C C75 0.8071(4) 0.4333(3) 1.2904(3) 0.0256(11) Uani d . . . 1 . .
H H75 0.77 0.4064 1.3263 0.031 Uiso calc U . R 1 . .
C C15 0.2855(5) 0.6021(4) 0.2242(3) 0.0284(12) Uani d . . . 1 . .
H H15 0.2484 0.6568 0.2215 0.034 Uiso calc U . R 1 . .
C C62 1.1408(4) 0.4667(4) 1.0819(2) 0.0258(12) Uani d . . . 1 . .
H H62 1.1743 0.4879 1.1232 0.031 Uiso calc U . R 1 . .
C C43 0.3023(5) 0.7401(3) 0.3878(3) 0.0287(12) Uani d . . . 1 . .
H H43 0.3306 0.7519 0.3448 0.034 Uiso calc U . R 1 . .
C C27 0.0709(4) 0.6493(4) 0.7670(3) 0.0286(12) Uani d . . . 1 . .
H H27 0.0176 0.6914 0.7808 0.034 Uiso calc U . R 1 . .
C C89 0.8030(6) 0.2650(4) 1.0973(3) 0.0401(15) Uani d . . . 1 . .
H H89 0.8249 0.2564 1.1434 0.048 Uiso calc U . R 1 . .
C C16 0.3817(5) 0.5880(4) 0.1883(3) 0.0328(13) Uani d . . . 1 . .
H H16 0.4117 0.6325 0.1615 0.039 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . 1.921(3) ?
Ni1 O2 . 1.934(3) ?
Ni1 N1 . 2.018(3) ?
Ni1 N2 . 2.045(4) ?
Ni2 O3 . 1.906(3) ?
Ni2 O4 . 1.920(3) ?
Ni2 N3 . 2.012(4) ?
Ni2 N4 . 2.036(4) ?
O1 C0AA . 1.317(5) ?
O3 C47 . 1.333(5) ?
O2 C19 . 1.325(5) ?
O4 C65 . 1.320(5) ?
N1 C41 . 1.337(5) ?
N1 C37 . 1.342(6) ?
N4 C88 . 1.325(7) ?
N4 C92 . 1.346(6) ?
N2 C42 . 1.332(6) ?
N2 C46 . 1.344(6) ?
N3 C83 . 1.335(6) ?
N3 C87 . 1.355(6) ?
C41 C40 . 1.397(6) ?
C41 H41 . 0.95 ?
C31 C36 . 1.391(7) ?
C31 C32 . 1.404(7) ?
C31 C24 . 1.485(7) ?
C7 C8 . 1.396(7) ?
C7 C12 . 1.406(7) ?
C7 C1AA . 1.472(7) ?
C0AA C6 . 1.426(6) ?
C0AA C1AA . 1.442(6) ?
C6 C5 . 1.400(7) ?
C6 C13 . 1.485(7) ?
C47 C48 . 1.412(6) ?
C47 C52 . 1.424(6) ?
C65 C70 . 1.415(6) ?
C65 C66 . 1.433(6) ?
C19 C20 . 1.412(6) ?
C19 C24 . 1.436(6) ?
C61 C60 . 1.390(7) ?
C61 C62 . 1.392(7) ?
C61 H61 . 0.95 ?
C67 C68 . 1.370(7) ?
C67 C66 . 1.400(6) ?
C67 H67 . 0.95 ?
C64 C63 . 1.386(7) ?
C64 C59 . 1.402(7) ?
C64 H64 . 0.95 ?
C53 C54 . 1.389(7) ?
C53 C58 . 1.399(7) ?
C53 C48 . 1.489(6) ?
C52 C51 . 1.404(6) ?
C52 C59 . 1.484(6) ?
C66 C77 . 1.475(6) ?
C33 C34 . 1.377(7) ?
C33 C32 . 1.390(7) ?
C33 H33 . 0.95 ?
C59 C60 . 1.415(7) ?
C23 C22 . 1.385(7) ?
C23 C24 . 1.401(6) ?
C23 H23 . 0.95 ?
C12 C11 . 1.367(8) ?
C12 H12 . 0.95 ?
C36 C35 . 1.378(8) ?
C36 H36 . 0.95 ?
C83 C84 . 1.395(6) ?
C83 H83 . 0.95 ?
C48 C49 . 1.394(6) ?
C82 C81 . 1.377(7) ?
C82 C77 . 1.412(7) ?
C82 H82 . 0.95 ?
C71 C76 . 1.393(6) ?
C71 C72 . 1.393(6) ?
C71 C70 . 1.500(6) ?
C77 C78 . 1.397(7) ?
C78 C79 . 1.385(7) ?
C78 H78 . 0.95 ?
C32 H32 . 0.95 ?
C20 C21 . 1.404(7) ?
C20 C25 . 1.486(6) ?
C13 C14 . 1.396(7) ?
C13 C18 . 1.403(7) ?
C68 C69 . 1.393(7) ?
C68 H68 . 0.95 ?
C29 C30 . 1.386(6) ?
C29 C28 . 1.394(7) ?
C29 H29 . 0.95 ?
C25 C26 . 1.399(7) ?
C25 C30 . 1.405(7) ?
C79 C80 . 1.380(7) ?
C79 H79 . 0.95 ?
C44 C43 . 1.368(8) ?
C44 C45 . 1.383(8) ?
C44 H44 . 0.95 ?
C74 C73 . 1.381(7) ?
C74 C75 . 1.383(7) ?
C74 H74 . 0.95 ?
C70 C69 . 1.398(6) ?
C73 C72 . 1.386(7) ?
C73 H73 . 0.95 ?
C51 C50 . 1.375(7) ?
C51 H51 . 0.95 ?
C60 H60 . 0.95 ?
C86 C85 . 1.369(8) ?
C86 C87 . 1.374(7) ?
C86 H86 . 0.95 ?
C3 C4 . 1.374(7) ?
C3 C1AA . 1.397(7) ?
C3 H3 . 0.95 ?
C88 C89 . 1.387(8) ?
C88 H88 . 0.95 ?
C46 C45 . 1.381(7) ?
C46 H46 . 0.95 ?
C39 C38 . 1.368(8) ?
C39 C40 . 1.377(8) ?
C39 H39 . 0.95 ?
C54 C55 . 1.399(7) ?
C54 H54 . 0.95 ?
C30 H30 . 0.95 ?
C72 H72 . 0.95 ?
C63 C62 . 1.380(8) ?
C63 H63 . 0.95 ?
C90 C91 . 1.366(8) ?
C90 C89 . 1.377(9) ?
C90 H90 . 0.95 ?
C34 C35 . 1.405(9) ?
C34 H34 . 0.95 ?
C80 C81 . 1.394(7) ?
C80 H80 . 0.95 ?
C87 H87 . 0.95 ?
C5 C4 . 1.375(8) ?
C5 H5 . 0.95 ?
C42 C43 . 1.385(7) ?
C42 H42 . 0.95 ?
C91 C92 . 1.387(8) ?
C91 H91 . 0.95 ?
C45 H45 . 0.95 ?
C37 C38 . 1.390(7) ?
C37 H37 . 0.95 ?
C84 C85 . 1.393(7) ?
C84 H84 . 0.95 ?
C69 H69 . 0.95 ?
C35 H35 . 0.95 ?
C4 H4 . 0.95 ?
C56 C55 . 1.379(7) ?
C56 C57 . 1.392(7) ?
C56 H56 . 0.95 ?
C57 C58 . 1.388(6) ?
C57 H57 . 0.95 ?
C92 H92 . 0.95 ?
C10 C9 . 1.377(8) ?
C10 C11 . 1.388(8) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C26 C27 . 1.388(7) ?
C26 H26 . 0.95 ?
C58 H58 . 0.95 ?
C9 C8 . 1.386(7) ?
C9 H9 . 0.95 ?
C38 H38 . 0.95 ?
C85 H85 . 0.95 ?
C14 C15 . 1.385(7) ?
C14 H14 . 0.95 ?
C50 C49 . 1.398(7) ?
C50 H50 . 0.95 ?
C21 C22 . 1.400(7) ?
C21 H21 . 0.95 ?
C55 H55 . 0.95 ?
C18 C17 . 1.390(8) ?
C18 H18 . 0.95 ?
C8 H8 . 0.95 ?
C40 H40 . 0.95 ?
C22 H22 . 0.95 ?
C49 H49 . 0.95 ?
C17 C16 . 1.379(9) ?
C17 H17 . 0.95 ?
C76 C75 . 1.397(7) ?
C76 H76 . 0.95 ?
C81 H81 . 0.95 ?
C28 C27 . 1.386(8) ?
C28 H28 . 0.95 ?
C75 H75 . 0.95 ?
C15 C16 . 1.375(8) ?
C15 H15 . 0.95 ?
C62 H62 . 0.95 ?
C43 H43 . 0.95 ?
C27 H27 . 0.95 ?
C89 H89 . 0.95 ?
C16 H16 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O2 . . 152.94(13) ?
O1 Ni1 N1 . . 102.57(14) ?
O2 Ni1 N1 . . 101.73(13) ?
O1 Ni1 N2 . . 92.92(15) ?
O2 Ni1 N2 . . 96.99(14) ?
N1 Ni1 N2 . . 94.20(16) ?
O3 Ni2 O4 . . 145.27(14) ?
O3 Ni2 N3 . . 107.43(14) ?
O4 Ni2 N3 . . 102.81(14) ?
O3 Ni2 N4 . . 100.37(14) ?
O4 Ni2 N4 . . 94.16(15) ?
N3 Ni2 N4 . . 93.88(16) ?
C0AA O1 Ni1 . . 134.7(3) ?
C47 O3 Ni2 . . 131.0(3) ?
C19 O2 Ni1 . . 125.5(3) ?
C65 O4 Ni2 . . 137.2(3) ?
C41 N1 C37 . . 119.4(4) ?
C41 N1 Ni1 . . 121.8(3) ?
C37 N1 Ni1 . . 118.7(3) ?
C88 N4 C92 . . 118.8(4) ?
C88 N4 Ni2 . . 120.4(3) ?
C92 N4 Ni2 . . 120.6(3) ?
C42 N2 C46 . . 118.2(4) ?
C42 N2 Ni1 . . 119.6(3) ?
C46 N2 Ni1 . . 122.1(3) ?
C83 N3 C87 . . 119.4(4) ?
C83 N3 Ni2 . . 122.4(3) ?
C87 N3 Ni2 . . 118.2(3) ?
N1 C41 C40 . . 121.6(4) ?
N1 C41 H41 . . 119.2 ?
C40 C41 H41 . . 119.2 ?
C36 C31 C32 . . 117.6(4) ?
C36 C31 C24 . . 121.2(4) ?
C32 C31 C24 . . 121.1(4) ?
C8 C7 C12 . . 117.0(5) ?
C8 C7 C1AA . . 121.9(4) ?
C12 C7 C1AA . . 121.0(4) ?
O1 C0AA C6 . . 118.9(4) ?
O1 C0AA C1AA . . 123.7(4) ?
C6 C0AA C1AA . . 117.5(4) ?
C5 C6 C0AA . . 119.7(5) ?
C5 C6 C13 . . 118.3(4) ?
C0AA C6 C13 . . 122.0(4) ?
O3 C47 C48 . . 118.7(4) ?
O3 C47 C52 . . 123.0(4) ?
C48 C47 C52 . . 118.3(4) ?
O4 C65 C70 . . 119.1(4) ?
O4 C65 C66 . . 122.7(4) ?
C70 C65 C66 . . 118.1(4) ?
O2 C19 C20 . . 119.5(4) ?
O2 C19 C24 . . 121.9(4) ?
C20 C19 C24 . . 118.6(4) ?
C60 C61 C62 . . 120.9(5) ?
C60 C61 H61 . . 119.6 ?
C62 C61 H61 . . 119.6 ?
C68 C67 C66 . . 122.4(4) ?
C68 C67 H67 . . 118.8 ?
C66 C67 H67 . . 118.8 ?
C63 C64 C59 . . 121.8(5) ?
C63 C64 H64 . . 119.1 ?
C59 C64 H64 . . 119.1 ?
C54 C53 C58 . . 118.3(4) ?
C54 C53 C48 . . 120.6(4) ?
C58 C53 C48 . . 121.1(4) ?
C51 C52 C47 . . 118.8(4) ?
C51 C52 C59 . . 119.2(4) ?
C47 C52 C59 . . 122.0(4) ?
C67 C66 C65 . . 119.1(4) ?
C67 C66 C77 . . 119.1(4) ?
C65 C66 C77 . . 121.8(4) ?
C34 C33 C32 . . 120.4(5) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C64 C59 C60 . . 117.3(4) ?
C64 C59 C52 . . 120.4(4) ?
C60 C59 C52 . . 122.3(4) ?
C22 C23 C24 . . 121.7(4) ?
C22 C23 H23 . . 119.1 ?
C24 C23 H23 . . 119.1 ?
C11 C12 C7 . . 121.6(5) ?
C11 C12 H12 . . 119.2 ?
C7 C12 H12 . . 119.2 ?
C35 C36 C31 . . 121.7(5) ?
C35 C36 H36 . . 119.1 ?
C31 C36 H36 . . 119.1 ?
N3 C83 C84 . . 121.9(4) ?
N3 C83 H83 . . 119.1 ?
C84 C83 H83 . . 119.1 ?
C49 C48 C47 . . 121.1(4) ?
C49 C48 C53 . . 119.8(4) ?
C47 C48 C53 . . 119.1(4) ?
C81 C82 C77 . . 121.5(5) ?
C81 C82 H82 . . 119.3 ?
C77 C82 H82 . . 119.3 ?
C76 C71 C72 . . 117.7(4) ?
C76 C71 C70 . . 121.2(4) ?
C72 C71 C70 . . 121.0(4) ?
C78 C77 C82 . . 116.8(4) ?
C78 C77 C66 . . 123.3(4) ?
C82 C77 C66 . . 119.9(4) ?
C79 C78 C77 . . 121.7(5) ?
C79 C78 H78 . . 119.1 ?
C77 C78 H78 . . 119.1 ?
C33 C32 C31 . . 120.9(4) ?
C33 C32 H32 . . 119.5 ?
C31 C32 H32 . . 119.5 ?
C21 C20 C19 . . 120.1(4) ?
C21 C20 C25 . . 119.0(4) ?
C19 C20 C25 . . 120.9(4) ?
C14 C13 C18 . . 117.4(5) ?
C14 C13 C6 . . 122.5(4) ?
C18 C13 C6 . . 120.0(4) ?
C67 C68 C69 . . 119.0(4) ?
C67 C68 H68 . . 120.5 ?
C69 C68 H68 . . 120.5 ?
C23 C24 C19 . . 119.3(4) ?
C23 C24 C31 . . 119.6(4) ?
C19 C24 C31 . . 121.1(4) ?
C30 C29 C28 . . 119.7(5) ?
C30 C29 H29 . . 120.1 ?
C28 C29 H29 . . 120.1 ?
C26 C25 C30 . . 117.8(4) ?
C26 C25 C20 . . 120.3(4) ?
C30 C25 C20 . . 121.9(4) ?
C80 C79 C78 . . 120.5(5) ?
C80 C79 H79 . . 119.8 ?
C78 C79 H79 . . 119.8 ?
C43 C44 C45 . . 118.7(5) ?
C43 C44 H44 . . 120.7 ?
C45 C44 H44 . . 120.7 ?
C73 C74 C75 . . 119.4(5) ?
C73 C74 H74 . . 120.3 ?
C75 C74 H74 . . 120.3 ?
C69 C70 C65 . . 120.3(4) ?
C69 C70 C71 . . 119.1(4) ?
C65 C70 C71 . . 120.5(4) ?
C74 C73 C72 . . 120.7(4) ?
C74 C73 H73 . . 119.7 ?
C72 C73 H73 . . 119.7 ?
C50 C51 C52 . . 122.4(4) ?
C50 C51 H51 . . 118.8 ?
C52 C51 H51 . . 118.8 ?
C61 C60 C59 . . 120.4(5) ?
C61 C60 H60 . . 119.8 ?
C59 C60 H60 . . 119.8 ?
C85 C86 C87 . . 120.1(5) ?
C85 C86 H86 . . 119.9 ?
C87 C86 H86 . . 119.9 ?
C4 C3 C1AA . . 122.2(5) ?
C4 C3 H3 . . 118.9 ?
C1AA C3 H3 . . 118.9 ?
C3 C1AA C0AA . . 119.4(4) ?
C3 C1AA C7 . . 118.6(4) ?
C0AA C1AA C7 . . 121.9(4) ?
N4 C88 C89 . . 121.5(5) ?
N4 C88 H88 . . 119.3 ?
C89 C88 H88 . . 119.3 ?
N2 C46 C45 . . 122.4(5) ?
N2 C46 H46 . . 118.8 ?
C45 C46 H46 . . 118.8 ?
C38 C39 C40 . . 120.2(5) ?
C38 C39 H39 . . 119.9 ?
C40 C39 H39 . . 119.9 ?
C53 C54 C55 . . 120.8(4) ?
C53 C54 H54 . . 119.6 ?
C55 C54 H54 . . 119.6 ?
C29 C30 C25 . . 121.4(4) ?
C29 C30 H30 . . 119.3 ?
C25 C30 H30 . . 119.3 ?
C73 C72 C71 . . 121.0(4) ?
C73 C72 H72 . . 119.5 ?
C71 C72 H72 . . 119.5 ?
C62 C63 C64 . . 120.2(5) ?
C62 C63 H63 . . 119.9 ?
C64 C63 H63 . . 119.9 ?
C91 C90 C89 . . 119.0(5) ?
C91 C90 H90 . . 120.5 ?
C89 C90 H90 . . 120.5 ?
C33 C34 C35 . . 119.3(5) ?
C33 C34 H34 . . 120.4 ?
C35 C34 H34 . . 120.4 ?
C79 C80 C81 . . 119.2(5) ?
C79 C80 H80 . . 120.4 ?
C81 C80 H80 . . 120.4 ?
N3 C87 C86 . . 121.2(5) ?
N3 C87 H87 . . 119.4 ?
C86 C87 H87 . . 119.4 ?
C4 C5 C6 . . 122.1(5) ?
C4 C5 H5 . . 119.0 ?
C6 C5 H5 . . 119.0 ?
N2 C42 C43 . . 122.3(5) ?
N2 C42 H42 . . 118.8 ?
C43 C42 H42 . . 118.8 ?
C90 C91 C92 . . 118.7(5) ?
C90 C91 H91 . . 120.7 ?
C92 C91 H91 . . 120.7 ?
C46 C45 C44 . . 118.9(5) ?
C46 C45 H45 . . 120.5 ?
C44 C45 H45 . . 120.5 ?
N1 C37 C38 . . 121.8(5) ?
N1 C37 H37 . . 119.1 ?
C38 C37 H37 . . 119.1 ?
C85 C84 C83 . . 118.4(5) ?
C85 C84 H84 . . 120.8 ?
C83 C84 H84 . . 120.8 ?
C68 C69 C70 . . 121.1(4) ?
C68 C69 H69 . . 119.5 ?
C70 C69 H69 . . 119.5 ?
C36 C35 C34 . . 119.9(5) ?
C36 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C3 C4 C5 . . 119.1(4) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
C55 C56 C57 . . 120.0(4) ?
C55 C56 H56 . . 120.0 ?
C57 C56 H56 . . 120.0 ?
C58 C57 C56 . . 119.6(5) ?
C58 C57 H57 . . 120.2 ?
C56 C57 H57 . . 120.2 ?
N4 C92 C91 . . 122.3(5) ?
N4 C92 H92 . . 118.9 ?
C91 C92 H92 . . 118.9 ?
C9 C10 C11 . . 119.0(5) ?
C9 C10 H10 . . 120.5 ?
C11 C10 H10 . . 120.5 ?
C12 C11 C10 . . 120.5(5) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C27 C26 C25 . . 121.0(5) ?
C27 C26 H26 . . 119.5 ?
C25 C26 H26 . . 119.5 ?
C57 C58 C53 . . 121.2(5) ?
C57 C58 H58 . . 119.4 ?
C53 C58 H58 . . 119.4 ?
C10 C9 C8 . . 120.6(5) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C39 C38 C37 . . 118.6(5) ?
C39 C38 H38 . . 120.7 ?
C37 C38 H38 . . 120.7 ?
C86 C85 C84 . . 119.1(5) ?
C86 C85 H85 . . 120.5 ?
C84 C85 H85 . . 120.5 ?
C15 C14 C13 . . 121.0(5) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C51 C50 C49 . . 119.1(4) ?
C51 C50 H50 . . 120.4 ?
C49 C50 H50 . . 120.4 ?
C22 C21 C20 . . 121.0(5) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C56 C55 C54 . . 120.1(4) ?
C56 C55 H55 . . 120.0 ?
C54 C55 H55 . . 120.0 ?
C17 C18 C13 . . 120.9(5) ?
C17 C18 H18 . . 119.6 ?
C13 C18 H18 . . 119.6 ?
C9 C8 C7 . . 121.2(5) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C39 C40 C41 . . 118.4(5) ?
C39 C40 H40 . . 120.8 ?
C41 C40 H40 . . 120.8 ?
C23 C22 C21 . . 119.2(4) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C48 C49 C50 . . 120.2(4) ?
C48 C49 H49 . . 119.9 ?
C50 C49 H49 . . 119.9 ?
C16 C17 C18 . . 120.7(5) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C71 C76 C75 . . 121.3(4) ?
C71 C76 H76 . . 119.3 ?
C75 C76 H76 . . 119.3 ?
C82 C81 C80 . . 120.4(5) ?
C82 C81 H81 . . 119.8 ?
C80 C81 H81 . . 119.8 ?
C27 C28 C29 . . 119.8(5) ?
C27 C28 H28 . . 120.1 ?
C29 C28 H28 . . 120.1 ?
C74 C75 C76 . . 119.8(4) ?
C74 C75 H75 . . 120.1 ?
C76 C75 H75 . . 120.1 ?
C16 C15 C14 . . 121.1(5) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C63 C62 C61 . . 119.4(4) ?
C63 C62 H62 . . 120.3 ?
C61 C62 H62 . . 120.3 ?
C44 C43 C42 . . 119.5(5) ?
C44 C43 H43 . . 120.3 ?
C42 C43 H43 . . 120.3 ?
C28 C27 C26 . . 120.3(5) ?
C28 C27 H27 . . 119.8 ?
C26 C27 H27 . . 119.8 ?
C90 C89 C88 . . 119.7(6) ?
C90 C89 H89 . . 120.1 ?
C88 C89 H89 . . 120.1 ?
C15 C16 C17 . . 119.0(5) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C37 N1 C41 C40 . . . . -0.8(7) ?
Ni1 N1 C41 C40 . . . . 176.1(4) ?
Ni1 O1 C0AA C6 . . . . -180.0(3) ?
Ni1 O1 C0AA C1AA . . . . 0.0(6) ?
O1 C0AA C6 C5 . . . . -179.0(4) ?
C1AA C0AA C6 C5 . . . . 1.0(6) ?
O1 C0AA C6 C13 . . . . 2.8(6) ?
C1AA C0AA C6 C13 . . . . -177.2(4) ?
Ni2 O3 C47 C48 . . . . 122.7(4) ?
Ni2 O3 C47 C52 . . . . -58.6(6) ?
Ni2 O4 C65 C70 . . . . 160.4(3) ?
Ni2 O4 C65 C66 . . . . -17.2(7) ?
Ni1 O2 C19 C20 . . . . 130.0(4) ?
Ni1 O2 C19 C24 . . . . -50.9(5) ?
O3 C47 C52 C51 . . . . -179.1(4) ?
C48 C47 C52 C51 . . . . -0.4(6) ?
O3 C47 C52 C59 . . . . 2.6(7) ?
C48 C47 C52 C59 . . . . -178.6(4) ?
C68 C67 C66 C65 . . . . -0.2(7) ?
C68 C67 C66 C77 . . . . 179.4(4) ?
O4 C65 C66 C67 . . . . 177.8(4) ?
C70 C65 C66 C67 . . . . 0.2(6) ?
O4 C65 C66 C77 . . . . -1.7(7) ?
C70 C65 C66 C77 . . . . -179.3(4) ?
C63 C64 C59 C60 . . . . 0.1(7) ?
C63 C64 C59 C52 . . . . 177.1(4) ?
C51 C52 C59 C64 . . . . -34.1(6) ?
C47 C52 C59 C64 . . . . 144.1(4) ?
C51 C52 C59 C60 . . . . 142.7(4) ?
C47 C52 C59 C60 . . . . -39.0(6) ?
C8 C7 C12 C11 . . . . -0.1(7) ?
C1AA C7 C12 C11 . . . . 176.3(5) ?
C32 C31 C36 C35 . . . . 3.1(7) ?
C24 C31 C36 C35 . . . . -177.8(5) ?
C87 N3 C83 C84 . . . . -0.4(7) ?
Ni2 N3 C83 C84 . . . . -179.9(4) ?
O3 C47 C48 C49 . . . . 178.6(4) ?
C52 C47 C48 C49 . . . . -0.2(7) ?
O3 C47 C48 C53 . . . . -2.5(6) ?
C52 C47 C48 C53 . . . . 178.7(4) ?
C54 C53 C48 C49 . . . . 66.5(6) ?
C58 C53 C48 C49 . . . . -112.8(5) ?
C54 C53 C48 C47 . . . . -112.4(5) ?
C58 C53 C48 C47 . . . . 68.3(6) ?
C81 C82 C77 C78 . . . . 0.9(7) ?
C81 C82 C77 C66 . . . . -179.4(4) ?
C67 C66 C77 C78 . . . . 137.5(5) ?
C65 C66 C77 C78 . . . . -43.0(6) ?
C67 C66 C77 C82 . . . . -42.1(6) ?
C65 C66 C77 C82 . . . . 137.4(5) ?
C82 C77 C78 C79 . . . . -0.9(7) ?
C66 C77 C78 C79 . . . . 179.4(4) ?
C34 C33 C32 C31 . . . . 0.7(7) ?
C36 C31 C32 C33 . . . . -3.6(7) ?
C24 C31 C32 C33 . . . . 177.3(4) ?
O2 C19 C20 C21 . . . . -176.1(4) ?
C24 C19 C20 C21 . . . . 4.8(6) ?
O2 C19 C20 C25 . . . . 1.3(6) ?
C24 C19 C20 C25 . . . . -177.8(4) ?
C5 C6 C13 C14 . . . . 123.8(5) ?
C0AA C6 C13 C14 . . . . -58.0(6) ?
C5 C6 C13 C18 . . . . -52.6(6) ?
C0AA C6 C13 C18 . . . . 125.6(5) ?
C66 C67 C68 C69 . . . . -0.4(7) ?
C22 C23 C24 C19 . . . . 1.9(7) ?
C22 C23 C24 C31 . . . . 179.4(4) ?
O2 C19 C24 C23 . . . . 176.4(4) ?
C20 C19 C24 C23 . . . . -4.5(6) ?
O2 C19 C24 C31 . . . . -1.1(6) ?
C20 C19 C24 C31 . . . . 178.0(4) ?
C36 C31 C24 C23 . . . . -38.4(6) ?
C32 C31 C24 C23 . . . . 140.6(4) ?
C36 C31 C24 C19 . . . . 139.0(5) ?
C32 C31 C24 C19 . . . . -41.9(6) ?
C21 C20 C25 C26 . . . . 43.1(6) ?
C19 C20 C25 C26 . . . . -134.3(5) ?
C21 C20 C25 C30 . . . . -135.6(5) ?
C19 C20 C25 C30 . . . . 46.9(6) ?
C77 C78 C79 C80 . . . . 0.4(7) ?
O4 C65 C70 C69 . . . . -177.4(4) ?
C66 C65 C70 C69 . . . . 0.3(6) ?
O4 C65 C70 C71 . . . . 2.7(6) ?
C66 C65 C70 C71 . . . . -179.6(4) ?
C76 C71 C70 C69 . . . . 49.2(6) ?
C72 C71 C70 C69 . . . . -128.0(5) ?
C76 C71 C70 C65 . . . . -131.0(5) ?
C72 C71 C70 C65 . . . . 51.9(6) ?
C75 C74 C73 C72 . . . . 1.0(8) ?
C47 C52 C51 C50 . . . . 1.1(7) ?
C59 C52 C51 C50 . . . . 179.3(4) ?
C62 C61 C60 C59 . . . . 1.4(6) ?
C64 C59 C60 C61 . . . . -1.0(6) ?
C52 C59 C60 C61 . . . . -178.0(4) ?
C4 C3 C1AA C0AA . . . . 1.7(7) ?
C4 C3 C1AA C7 . . . . -175.1(4) ?
O1 C0AA C1AA C3 . . . . 177.9(4) ?
C6 C0AA C1AA C3 . . . . -2.1(6) ?
O1 C0AA C1AA C7 . . . . -5.3(6) ?
C6 C0AA C1AA C7 . . . . 174.7(4) ?
C8 C7 C1AA C3 . . . . 124.9(5) ?
C12 C7 C1AA C3 . . . . -51.2(6) ?
C8 C7 C1AA C0AA . . . . -51.9(6) ?
C12 C7 C1AA C0AA . . . . 132.0(5) ?
C92 N4 C88 C89 . . . . 0.1(8) ?
Ni2 N4 C88 C89 . . . . 175.7(4) ?
C42 N2 C46 C45 . . . . -1.1(7) ?
Ni1 N2 C46 C45 . . . . 174.0(4) ?
C58 C53 C54 C55 . . . . 2.3(7) ?
C48 C53 C54 C55 . . . . -177.0(4) ?
C28 C29 C30 C25 . . . . 0.5(7) ?
C26 C25 C30 C29 . . . . -1.5(6) ?
C20 C25 C30 C29 . . . . 177.2(4) ?
C74 C73 C72 C71 . . . . -1.0(7) ?
C76 C71 C72 C73 . . . . 0.7(7) ?
C70 C71 C72 C73 . . . . 177.9(4) ?
C59 C64 C63 C62 . . . . 0.6(7) ?
C32 C33 C34 C35 . . . . 2.8(7) ?
C78 C79 C80 C81 . . . . 0.2(7) ?
C83 N3 C87 C86 . . . . 0.7(7) ?
Ni2 N3 C87 C86 . . . . -179.8(4) ?
C85 C86 C87 N3 . . . . 0.0(8) ?
C0AA C6 C5 C4 . . . . 0.5(7) ?
C13 C6 C5 C4 . . . . 178.7(4) ?
C46 N2 C42 C43 . . . . 0.5(7) ?
Ni1 N2 C42 C43 . . . . -174.7(4) ?
C89 C90 C91 C92 . . . . -0.7(8) ?
N2 C46 C45 C44 . . . . 0.9(7) ?
C43 C44 C45 C46 . . . . -0.2(8) ?
C41 N1 C37 C38 . . . . 2.2(8) ?
Ni1 N1 C37 C38 . . . . -174.8(4) ?
N3 C83 C84 C85 . . . . -0.6(8) ?
C67 C68 C69 C70 . . . . 1.0(7) ?
C65 C70 C69 C68 . . . . -0.9(7) ?
C71 C70 C69 C68 . . . . 179.0(4) ?
C31 C36 C35 C34 . . . . 0.3(8) ?
C33 C34 C35 C36 . . . . -3.3(8) ?
C1AA C3 C4 C5 . . . . -0.2(7) ?
C6 C5 C4 C3 . . . . -0.9(7) ?
C55 C56 C57 C58 . . . . 1.0(7) ?
C88 N4 C92 C91 . . . . -0.7(7) ?
Ni2 N4 C92 C91 . . . . -176.2(4) ?
C90 C91 C92 N4 . . . . 0.9(8) ?
C7 C12 C11 C10 . . . . -0.7(8) ?
C9 C10 C11 C12 . . . . 1.3(8) ?
C30 C25 C26 C27 . . . . 1.0(7) ?
C20 C25 C26 C27 . . . . -177.7(4) ?
C56 C57 C58 C53 . . . . 0.5(7) ?
C54 C53 C58 C57 . . . . -2.1(7) ?
C48 C53 C58 C57 . . . . 177.2(4) ?
C11 C10 C9 C8 . . . . -1.1(8) ?
C40 C39 C38 C37 . . . . 0.1(8) ?
N1 C37 C38 C39 . . . . -1.8(8) ?
C87 C86 C85 C84 . . . . -1.0(8) ?
C83 C84 C85 C86 . . . . 1.2(8) ?
C18 C13 C14 C15 . . . . -0.6(7) ?
C6 C13 C14 C15 . . . . -177.1(4) ?
C52 C51 C50 C49 . . . . -1.1(8) ?
C19 C20 C21 C22 . . . . -2.5(7) ?
C25 C20 C21 C22 . . . . -180.0(4) ?
C57 C56 C55 C54 . . . . -0.8(7) ?
C53 C54 C55 C56 . . . . -0.9(7) ?
C14 C13 C18 C17 . . . . 1.7(7) ?
C6 C13 C18 C17 . . . . 178.3(4) ?
C10 C9 C8 C7 . . . . 0.4(8) ?
C12 C7 C8 C9 . . . . 0.2(7) ?
C1AA C7 C8 C9 . . . . -176.1(4) ?
C38 C39 C40 C41 . . . . 1.2(8) ?
N1 C41 C40 C39 . . . . -0.9(8) ?
C24 C23 C22 C21 . . . . 0.4(7) ?
C20 C21 C22 C23 . . . . -0.2(7) ?
C47 C48 C49 C50 . . . . 0.1(7) ?
C53 C48 C49 C50 . . . . -178.7(4) ?
C51 C50 C49 C48 . . . . 0.5(7) ?
C13 C18 C17 C16 . . . . -1.7(8) ?
C72 C71 C76 C75 . . . . -0.4(7) ?
C70 C71 C76 C75 . . . . -177.7(5) ?
C77 C82 C81 C80 . . . . -0.3(7) ?
C79 C80 C81 C82 . . . . -0.3(7) ?
C30 C29 C28 C27 . . . . 1.0(7) ?
C73 C74 C75 C76 . . . . -0.7(8) ?
C71 C76 C75 C74 . . . . 0.4(8) ?
C13 C14 C15 C16 . . . . -0.6(8) ?
C64 C63 C62 C61 . . . . -0.2(7) ?
C60 C61 C62 C63 . . . . -0.7(7) ?
C45 C44 C43 C42 . . . . -0.3(8) ?
N2 C42 C43 C44 . . . . 0.2(8) ?
C29 C28 C27 C26 . . . . -1.5(8) ?
C25 C26 C27 C28 . . . . 0.4(8) ?
C91 C90 C89 C88 . . . . 0.2(9) ?
N4 C88 C89 C90 . . . . 0.1(9) ?
C14 C15 C16 C17 . . . . 0.7(8) ?
C18 C17 C16 C15 . . . . 0.4(8) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1510805'
_audit_update_record             
;
2016-10-19 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            NioMP2Py
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H41 N3 Ni O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         594.42

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   12.6799(16)
_cell_length_b                   13.4323(16)
_cell_length_c                   19.632(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.808(7)
_cell_angle_gamma                90
_cell_volume                     3304.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2542
_cell_measurement_theta_min      2.2221
_cell_measurement_theta_max      25.0563
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.132
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX II CCD '
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            18004
_diffrn_reflns_av_R_equivalents  0.2496
_diffrn_reflns_av_unetI/netI     0.2197
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_full        25.28
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             2984
_reflns_number_gt                1254
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2131
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.2204
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_number_reflns         2984
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.781
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker XT Intrinsic Solution Method'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.5 0.43109(10) 0.75 0.0344(5) Uani d T P S 1 . .
O O1 0.6437(3) 0.4298(3) 0.80378(19) 0.0300(11) Uani d . . . 1 . .
N N1 0.5696(4) 0.4491(4) 0.6608(2) 0.0331(15) Uani d . . . 1 . .
N N2 0.5 0.2800(6) 0.75 0.032(2) Uani d T P S 1 . .
C C1 0.6984(6) 0.4978(5) 0.8433(3) 0.0325(18) Uani d . . . 1 . .
C C2 0.6631(6) 0.5961(5) 0.8461(3) 0.0381(19) Uani d . . . 1 . .
H H2 0.5967 0.6141 0.8197 0.046 Uiso calc . . R 1 . .
C C3 0.7211(6) 0.6678(6) 0.8858(3) 0.041(2) Uani d . . . 1 . .
H H3 0.6946 0.7338 0.887 0.049 Uiso calc . . R 1 . .
C C4 0.8179(6) 0.6424(6) 0.9238(4) 0.0413(19) Uani d . . . 1 . .
H H4 0.8596 0.6916 0.9503 0.05 Uiso calc . . R 1 . .
C C5 0.8543(6) 0.5464(6) 0.9233(3) 0.043(2) Uani d . . . 1 . .
H H5 0.9204 0.5308 0.9509 0.051 Uiso calc . . R 1 . .
C C6 0.7994(6) 0.4704(5) 0.8845(3) 0.0361(18) Uani d . . . 1 . .
C C7 0.8401(6) 0.3642(6) 0.8847(3) 0.0385(19) Uani d . . . 1 . .
C C8 0.9466(6) 0.3513(6) 0.9336(4) 0.071(3) Uani d . . . 1 . .
H H8A 1.0008 0.3944 0.9185 0.107 Uiso calc . . GR 1 . .
H H8B 0.9697 0.2817 0.9328 0.107 Uiso calc . . GR 1 . .
H H8C 0.9368 0.3695 0.9806 0.107 Uiso calc . . GR 1 . .
C C9 0.8636(6) 0.3358(6) 0.8120(4) 0.052(2) Uani d . . . 1 . .
H H9A 0.802 0.3529 0.7774 0.078 Uiso calc . . GR 1 . .
H H9B 0.8772 0.264 0.8102 0.078 Uiso calc . . GR 1 . .
H H9C 0.9265 0.3723 0.8022 0.078 Uiso calc . . GR 1 . .
C C10 0.7601(6) 0.2921(6) 0.9060(3) 0.051(2) Uani d . . . 1 . .
H H10A 0.7419 0.312 0.9508 0.076 Uiso calc . . GR 1 . .
H H10B 0.7908 0.225 0.9095 0.076 Uiso calc . . GR 1 . .
H H10C 0.6955 0.2923 0.8715 0.076 Uiso calc . . GR 1 . .
C C11 0.6624(6) 0.4949(6) 0.6616(4) 0.041(2) Uani d . . . 1 . .
H H11 0.6956 0.5243 0.7034 0.049 Uiso calc . . R 1 . .
C C12 0.7129(7) 0.5016(6) 0.6039(4) 0.052(2) Uani d . . . 1 . .
H H12 0.7788 0.5359 0.6061 0.062 Uiso calc . . R 1 . .
C C13 0.6658(8) 0.4579(6) 0.5436(4) 0.057(3) Uani d . . . 1 . .
H H13 0.699 0.4608 0.5034 0.068 Uiso calc . . R 1 . .
C C14 0.5705(7) 0.4102(6) 0.5426(3) 0.052(2) Uani d . . . 1 . .
H H14 0.5363 0.3798 0.5013 0.063 Uiso calc . . R 1 . .
C C15 0.5240(6) 0.4061(5) 0.6019(3) 0.042(2) Uani d . . . 1 . .
H H15 0.4581 0.3721 0.6008 0.051 Uiso calc . . R 1 . .
C C16 0.4172(5) 0.2295(5) 0.7662(3) 0.0314(17) Uani d . . . 1 . .
H H16 0.3578 0.2656 0.7775 0.038 Uiso calc . . R 1 . .
C C17 0.4137(6) 0.1273(6) 0.7673(3) 0.043(2) Uani d . . . 1 . .
H H17 0.3539 0.0929 0.7796 0.052 Uiso calc . . R 1 . .
C C18 0.5 0.0766(9) 0.75 0.051(3) Uani d T P S 1 . .
H H18 0.5 0.0058 0.75 0.062 Uiso calc T P RS 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 2_656 1.961(4) ?
Ni1 O1 . 1.961(4) ?
Ni1 N1 . 2.092(5) ?
Ni1 N1 2_656 2.092(5) ?
Ni1 N2 . 2.029(8) ?
O1 C1 . 1.324(7) ?
N1 C11 . 1.326(8) ?
N1 C15 . 1.342(8) ?
N2 C16 . 1.329(7) ?
N2 C16 2_656 1.329(7) ?
C1 C2 . 1.397(9) ?
C1 C6 . 1.453(9) ?
C2 H2 . 0.95 ?
C2 C3 . 1.378(9) ?
C3 H3 . 0.95 ?
C3 C4 . 1.378(9) ?
C4 H4 . 0.95 ?
C4 C5 . 1.370(10) ?
C5 H5 . 0.95 ?
C5 C6 . 1.394(9) ?
C6 C7 . 1.517(9) ?
C7 C8 . 1.541(9) ?
C7 C9 . 1.551(9) ?
C7 C10 . 1.508(9) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11 . 0.95 ?
C11 C12 . 1.387(9) ?
C12 H12 . 0.95 ?
C12 C13 . 1.373(11) ?
C13 H13 . 0.95 ?
C13 C14 . 1.366(10) ?
C14 H14 . 0.95 ?
C14 C15 . 1.385(9) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C16 C17 . 1.373(9) ?
C17 H17 . 0.95 ?
C17 C18 . 1.375(8) ?
C18 C17 2_656 1.375(9) ?
C18 H18 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O1 2_656 . 179.0(3) ?
O1 Ni1 N1 2_656 2_656 88.60(19) ?
O1 Ni1 N1 . 2_656 91.52(19) ?
O1 Ni1 N1 2_656 . 91.52(18) ?
O1 Ni1 N1 . . 88.60(19) ?
O1 Ni1 N2 . . 89.50(14) ?
O1 Ni1 N2 2_656 . 89.51(14) ?
N1 Ni1 N1 . 2_656 166.8(3) ?
N2 Ni1 N1 . . 96.62(16) ?
N2 Ni1 N1 . 2_656 96.62(16) ?
C1 O1 Ni1 . . 132.0(4) ?
C11 N1 Ni1 . . 122.1(4) ?
C11 N1 C15 . . 118.3(6) ?
C15 N1 Ni1 . . 119.4(5) ?
C16 N2 Ni1 . . 120.7(4) ?
C16 N2 Ni1 2_656 . 120.7(4) ?
C16 N2 C16 2_656 . 118.6(9) ?
O1 C1 C2 . . 122.2(7) ?
O1 C1 C6 . . 119.3(6) ?
C2 C1 C6 . . 118.5(6) ?
C1 C2 H2 . . 118.8 ?
C3 C2 C1 . . 122.4(7) ?
C3 C2 H2 . . 118.8 ?
C2 C3 H3 . . 120.4 ?
C4 C3 C2 . . 119.1(7) ?
C4 C3 H3 . . 120.4 ?
C3 C4 H4 . . 119.9 ?
C5 C4 C3 . . 120.1(7) ?
C5 C4 H4 . . 119.9 ?
C4 C5 H5 . . 118.2 ?
C4 C5 C6 . . 123.6(7) ?
C6 C5 H5 . . 118.2 ?
C1 C6 C7 . . 120.7(6) ?
C5 C6 C1 . . 116.2(7) ?
C5 C6 C7 . . 123.1(7) ?
C6 C7 C8 . . 111.9(6) ?
C6 C7 C9 . . 110.0(6) ?
C8 C7 C9 . . 105.8(6) ?
C10 C7 C6 . . 111.2(6) ?
C10 C7 C8 . . 108.5(6) ?
C10 C7 C9 . . 109.2(6) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10B . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 H11 . . 118.6 ?
N1 C11 C12 . . 122.7(7) ?
C12 C11 H11 . . 118.6 ?
C11 C12 H12 . . 120.6 ?
C13 C12 C11 . . 118.8(8) ?
C13 C12 H12 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
C14 C13 C12 . . 118.7(7) ?
C14 C13 H13 . . 120.6 ?
C13 C14 H14 . . 120.1 ?
C13 C14 C15 . . 119.7(7) ?
C15 C14 H14 . . 120.1 ?
N1 C15 C14 . . 121.7(7) ?
N1 C15 H15 . . 119.1 ?
C14 C15 H15 . . 119.1 ?
N2 C16 H16 . . 118.6 ?
N2 C16 C17 . . 122.9(7) ?
C17 C16 H16 . . 118.6 ?
C16 C17 H17 . . 121.2 ?
C16 C17 C18 . . 117.5(8) ?
C18 C17 H17 . . 121.2 ?
C17 C18 C17 . 2_656 120.6(11) ?
C17 C18 H18 . . 119.7 ?
C17 C18 H18 2_656 . 119.7 ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1510807'
_audit_update_record             
;
2016-10-19 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Nio2MP2PY
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H44 N6 Ni O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         747.56

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0616(14)
_cell_length_b                   10.6290(15)
_cell_length_c                   10.9455(16)
_cell_angle_alpha                78.105(6)
_cell_angle_beta                 64.315(5)
_cell_angle_gamma                64.238(5)
_cell_volume                     949.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9407
_cell_measurement_theta_min      2.4411
_cell_measurement_theta_max      25.3616
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.196
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             394

_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Apex II Bruker CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            16159
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_full        25.48
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             3469
_reflns_number_gt                3035
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0645
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_number_reflns         3469
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+0.4884P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 1.0 0.5 0.5 0.01193(9) Uani d T P S 1 . .
N N3 0.3667(2) 0.32063(17) 0.96739(16) 0.0309(4) Uani d . . . 1 . .
O O1 0.99388(13) 0.62496(11) 0.33250(11) 0.0147(3) Uani d . . . 1 . .
N N1 0.74487(16) 0.56101(14) 0.59095(14) 0.0143(3) Uani d . . . 1 . .
N N2 1.00165(16) 0.65611(14) 0.59365(14) 0.0138(3) Uani d . . . 1 . .
C C6 0.95063(19) 0.80410(18) 0.16848(17) 0.0149(4) Uani d . . . 1 . .
C C1 0.91234(19) 0.75546(17) 0.30608(17) 0.0131(4) Uani d . . . 1 . .
C C8 0.6638(2) 0.60352(17) 0.50967(18) 0.0160(4) Uani d . . . 1 . .
H H8 0.7195 0.6166 0.4156 0.019 Uiso calc . . R 1 . .
C C17 1.07706(19) 0.74032(17) 0.51604(17) 0.0160(4) Uani d . . . 1 . .
H H17 1.1251 0.7297 0.4205 0.019 Uiso calc . . R 1 . .
C C11 0.5038(2) 0.56285(18) 0.77715(18) 0.0193(4) Uani d . . . 1 . .
H H11 0.4509 0.547 0.8712 0.023 Uiso calc . . R 1 . .
C C5 0.8585(2) 0.93817(18) 0.13800(18) 0.0179(4) Uani d . . . 1 . .
H H5 0.8832 0.9681 0.0457 0.021 Uiso calc . . R 1 . .
C C2 0.78622(19) 0.85175(17) 0.40643(17) 0.0148(4) Uani d . . . 1 . .
H H2 0.761 0.8241 0.4993 0.018 Uiso calc . . R 1 . .
C C13 0.9340(2) 0.67379(18) 0.72793(17) 0.0172(4) Uani d . . . 1 . .
H H13 0.8814 0.6147 0.7845 0.021 Uiso calc . . R 1 . .
C C4 0.7315(2) 1.02994(18) 0.23791(18) 0.0188(4) Uani d . . . 1 . .
H H4 0.669 1.1208 0.2146 0.023 Uiso calc . . R 1 . .
C C3 0.6980(2) 0.98621(17) 0.37241(18) 0.0177(4) Uani d . . . 1 . .
H H3 0.6138 1.0488 0.4422 0.021 Uiso calc . . R 1 . .
C C16 1.0878(2) 0.84092(18) 0.56854(18) 0.0184(4) Uani d . . . 1 . .
H H16 1.1436 0.8971 0.5103 0.022 Uiso calc . . R 1 . .
C C10 0.4220(2) 0.60743(18) 0.69247(19) 0.0207(4) Uani d . . . 1 . .
H H10 0.3118 0.623 0.727 0.025 Uiso calc . . R 1 . .
C C9 0.5036(2) 0.62901(17) 0.55644(18) 0.0182(4) Uani d . . . 1 . .
H H9 0.45 0.661 0.496 0.022 Uiso calc . . R 1 . .
C C12 0.6636(2) 0.54167(17) 0.72310(17) 0.0163(4) Uani d . . . 1 . .
H H12 0.7189 0.512 0.7822 0.02 Uiso calc . . R 1 . .
C C15 1.0162(2) 0.85914(19) 0.70717(19) 0.0216(4) Uani d . . . 1 . .
H H15 1.021 0.9284 0.746 0.026 Uiso calc . . R 1 . .
C C14 0.9375(2) 0.77412(19) 0.78787(18) 0.0210(4) Uani d . . . 1 . .
H H14 0.8864 0.7845 0.8834 0.025 Uiso calc . . R 1 . .
C C7 1.0908(2) 0.70818(19) 0.05906(17) 0.0220(4) Uani d . . . 1 . .
H H7A 1.1038 0.7568 -0.0292 0.033 Uiso calc . . GR 1 . .
H H7B 1.072 0.6251 0.0593 0.033 Uiso calc . . GR 1 . .
H H7C 1.1883 0.6801 0.0756 0.033 Uiso calc . . GR 1 . .
C C21 0.4361(2) 0.1879(2) 0.7817(2) 0.0287(5) Uani d . . . 1 . .
H H21 0.4079 0.1753 0.714 0.034 Uiso calc . . R 1 . .
C C22 0.3376(2) 0.2973(2) 0.8684(2) 0.0304(5) Uani d . . . 1 . .
H H22 0.2418 0.3609 0.8572 0.036 Uiso calc . . R 1 . .
C C18 0.5012(3) 0.2310(2) 0.9792(2) 0.0440(6) Uani d . . . 1 . .
H H18 0.5249 0.2439 1.0498 0.053 Uiso calc . . R 1 . .
C C20 0.5749(3) 0.0979(2) 0.7946(2) 0.0491(7) Uani d . . . 1 . .
H H20 0.6469 0.0215 0.7354 0.059 Uiso calc . . R 1 . .
C C19 0.6093(3) 0.1197(3) 0.8952(3) 0.0661(9) Uani d . . . 1 . .
H H19 0.7059 0.0589 0.9064 0.079 Uiso calc . . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . 2.0377(11) ?
Ni1 O1 2_766 2.0377(11) ?
Ni1 N1 . 2.1459(14) ?
Ni1 N1 2_766 2.1459(14) ?
Ni1 N2 . 2.1317(14) ?
Ni1 N2 2_766 2.1317(14) ?
N3 C22 . 1.331(3) ?
N3 C18 . 1.318(3) ?
O1 C1 . 1.3160(19) ?
N1 C8 . 1.343(2) ?
N1 C12 . 1.342(2) ?
N2 C17 . 1.348(2) ?
N2 C13 . 1.340(2) ?
C6 C1 . 1.426(2) ?
C6 C5 . 1.387(2) ?
C6 C7 . 1.501(2) ?
C1 C2 . 1.411(2) ?
C8 H8 . 0.95 ?
C8 C9 . 1.377(2) ?
C17 H17 . 0.95 ?
C17 C16 . 1.376(2) ?
C11 H11 . 0.95 ?
C11 C10 . 1.379(3) ?
C11 C12 . 1.379(2) ?
C5 H5 . 0.95 ?
C5 C4 . 1.387(2) ?
C2 H2 . 0.95 ?
C2 C3 . 1.390(2) ?
C13 H13 . 0.95 ?
C13 C14 . 1.382(2) ?
C4 H4 . 0.95 ?
C4 C3 . 1.386(2) ?
C3 H3 . 0.95 ?
C16 H16 . 0.95 ?
C16 C15 . 1.382(2) ?
C10 H10 . 0.95 ?
C10 C9 . 1.381(2) ?
C9 H9 . 0.95 ?
C12 H12 . 0.95 ?
C15 H15 . 0.95 ?
C15 C14 . 1.382(3) ?
C14 H14 . 0.95 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C21 H21 . 0.95 ?
C21 C22 . 1.368(3) ?
C21 C20 . 1.357(3) ?
C22 H22 . 0.95 ?
C18 H18 . 0.95 ?
C18 C19 . 1.376(3) ?
C20 H20 . 0.95 ?
C20 C19 . 1.375(3) ?
C19 H19 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O1 . 2_766 180.0 ?
O1 Ni1 N1 2_766 2_766 93.46(5) ?
O1 Ni1 N1 2_766 . 86.54(5) ?
O1 Ni1 N1 . 2_766 86.54(5) ?
O1 Ni1 N1 . . 93.46(5) ?
O1 Ni1 N2 . . 91.30(5) ?
O1 Ni1 N2 . 2_766 88.70(5) ?
O1 Ni1 N2 2_766 2_766 91.30(5) ?
O1 Ni1 N2 2_766 . 88.70(5) ?
N1 Ni1 N1 2_766 . 180.0 ?
N2 Ni1 N1 2_766 . 84.37(5) ?
N2 Ni1 N1 . 2_766 84.37(5) ?
N2 Ni1 N1 2_766 2_766 95.63(5) ?
N2 Ni1 N1 . . 95.63(5) ?
N2 Ni1 N2 . 2_766 180.0 ?
C18 N3 C22 . . 116.09(18) ?
C1 O1 Ni1 . . 137.23(10) ?
C8 N1 Ni1 . . 118.59(11) ?
C12 N1 Ni1 . . 123.58(11) ?
C12 N1 C8 . . 117.21(14) ?
C17 N2 Ni1 . . 119.40(11) ?
C13 N2 Ni1 . . 123.32(11) ?
C13 N2 C17 . . 117.26(15) ?
C1 C6 C7 . . 118.91(15) ?
C5 C6 C1 . . 119.82(16) ?
C5 C6 C7 . . 121.27(15) ?
O1 C1 C6 . . 119.02(15) ?
O1 C1 C2 . . 123.87(15) ?
C2 C1 C6 . . 117.11(15) ?
N1 C8 H8 . . 118.5 ?
N1 C8 C9 . . 123.02(16) ?
C9 C8 H8 . . 118.5 ?
N2 C17 H17 . . 118.4 ?
N2 C17 C16 . . 123.13(16) ?
C16 C17 H17 . . 118.4 ?
C10 C11 H11 . . 120.5 ?
C10 C11 C12 . . 118.91(16) ?
C12 C11 H11 . . 120.5 ?
C6 C5 H5 . . 118.9 ?
C4 C5 C6 . . 122.16(16) ?
C4 C5 H5 . . 118.9 ?
C1 C2 H2 . . 119.3 ?
C3 C2 C1 . . 121.47(16) ?
C3 C2 H2 . . 119.3 ?
N2 C13 H13 . . 118.5 ?
N2 C13 C14 . . 122.91(16) ?
C14 C13 H13 . . 118.5 ?
C5 C4 H4 . . 120.7 ?
C3 C4 C5 . . 118.55(16) ?
C3 C4 H4 . . 120.7 ?
C2 C3 H3 . . 119.6 ?
C4 C3 C2 . . 120.76(16) ?
C4 C3 H3 . . 119.6 ?
C17 C16 H16 . . 120.5 ?
C17 C16 C15 . . 119.10(16) ?
C15 C16 H16 . . 120.5 ?
C11 C10 H10 . . 120.7 ?
C11 C10 C9 . . 118.63(16) ?
C9 C10 H10 . . 120.7 ?
C8 C9 C10 . . 119.08(16) ?
C8 C9 H9 . . 120.5 ?
C10 C9 H9 . . 120.5 ?
N1 C12 C11 . . 123.13(16) ?
N1 C12 H12 . . 118.4 ?
C11 C12 H12 . . 118.4 ?
C16 C15 H15 . . 120.8 ?
C14 C15 C16 . . 118.37(17) ?
C14 C15 H15 . . 120.8 ?
C13 C14 C15 . . 119.22(17) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C22 C21 H21 . . 120.8 ?
C20 C21 H21 . . 120.8 ?
C20 C21 C22 . . 118.40(19) ?
N3 C22 C21 . . 124.51(19) ?
N3 C22 H22 . . 117.7 ?
C21 C22 H22 . . 117.7 ?
N3 C18 H18 . . 118.2 ?
N3 C18 C19 . . 123.6(2) ?
C19 C18 H18 . . 118.2 ?
C21 C20 H20 . . 120.7 ?
C21 C20 C19 . . 118.6(2) ?
C19 C20 H20 . . 120.7 ?
C18 C19 H19 . . 120.6 ?
C20 C19 C18 . . 118.8(2) ?
C20 C19 H19 . . 120.6 ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1510803'
_audit_update_record             
;
2016-10-19 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'NiNR2 + DBP'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H52 N2 Ni O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         627.52

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5737(6)
_cell_length_b                   10.2425(4)
_cell_length_c                   22.9227(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.204(2)
_cell_angle_gamma                90
_cell_volume                     3377.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.1833
_cell_measurement_theta_max      25.1468
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       fragment
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.142
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352

_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,201)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            55664
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_full        25.33
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             6151
_reflns_number_gt                3903
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0946
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_number_reflns         6151
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+4.1133P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker XT Intrinsic Solution Method'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.29179(3) 0.37806(4) 0.35896(2) 0.01314(12) Uani d . . . 1 . .
O O2 0.27174(14) 0.3118(2) 0.43222(8) 0.0137(5) Uani d . . . 1 . .
O O1 0.33455(13) 0.4397(2) 0.29081(8) 0.0125(5) Uani d . . . 1 . .
N N2 0.16828(17) 0.4472(3) 0.33734(10) 0.0130(6) Uani d . . . 1 . .
N N1 0.41454(17) 0.3023(2) 0.37952(11) 0.0118(6) Uani d . . . 1 . .
C C15 0.1950(2) 0.2675(3) 0.45137(13) 0.0121(7) Uani d . . . 1 . .
C C1 0.3124(2) 0.5493(3) 0.26000(13) 0.0122(7) Uani d . . . 1 . .
C C10 0.2448(2) 0.5485(3) 0.20754(13) 0.0132(7) Uani d . . . 1 . .
C C38 0.1530(2) 0.5749(3) 0.32643(13) 0.0155(8) Uani d . . . 1 . .
H H38 0.2048 0.632 0.3289 0.019 Uiso calc . . R 1 . .
C C8 0.2535(2) 0.7854(3) 0.20423(14) 0.0181(8) Uani d . . . 1 . .
H H8 0.2293 0.8657 0.1876 0.022 Uiso calc . . R 1 . .
C C33 0.4639(2) 0.3149(3) 0.43406(13) 0.0158(8) Uani d . . . 1 . .
H H33 0.4376 0.3623 0.4629 0.019 Uiso calc . . R 1 . .
C C29 0.4524(2) 0.2331(3) 0.33983(14) 0.0161(8) Uani d . . . 1 . .
H H29 0.4185 0.2236 0.3011 0.019 Uiso calc . . R 1 . .
C C3 0.4453(2) 0.6724(3) 0.32739(13) 0.0153(8) Uani d . . . 1 . .
C C30 0.5387(2) 0.1750(3) 0.35287(14) 0.0181(8) Uani d . . . 1 . .
H H30 0.5629 0.1254 0.3238 0.022 Uiso calc . . R 1 . .
C C11 0.2019(2) 0.4257(3) 0.17438(13) 0.0150(8) Uani d . . . 1 . .
C C34 0.0934(2) 0.3685(3) 0.33355(13) 0.0164(7) Uani d . . . 1 . .
H H34 0.103 0.2779 0.341 0.02 Uiso calc . . R 1 . .
C C7 0.3267(2) 0.7844(3) 0.25091(13) 0.0152(8) Uani d . . . 1 . .
H H7 0.3557 0.8645 0.2642 0.018 Uiso calc . . R 1 . .
C C9 0.2165(2) 0.6687(3) 0.18226(13) 0.0166(8) Uani d . . . 1 . .
H H9 0.1695 0.6699 0.1484 0.02 Uiso calc . . R 1 . .
C C24 0.1604(2) 0.1395(3) 0.43631(13) 0.0151(8) Uani d . . . 1 . .
C C2 0.3587(2) 0.6694(3) 0.27864(13) 0.0131(7) Uani d . . . 1 . .
C C16 0.1514(2) 0.3466(3) 0.49026(13) 0.0126(7) Uani d . . . 1 . .
C C17 0.1988(2) 0.4688(3) 0.51966(13) 0.0151(8) Uani d . . . 1 . .
C C23 0.0746(2) 0.1055(3) 0.45137(13) 0.0172(8) Uani d . . . 1 . .
H H23 0.0487 0.0226 0.4397 0.021 Uiso calc . . R 1 . .
C C31 0.5888(2) 0.1899(3) 0.40832(14) 0.0216(8) Uani d . . . 1 . .
H H31 0.6486 0.1514 0.4181 0.026 Uiso calc . . R 1 . .
C C18 0.1456(2) 0.5260(3) 0.56657(14) 0.0227(8) Uani d . . . 1 . .
H H18A 0.0828 0.5507 0.5479 0.034 Uiso calc . . GR 1 . .
H H18B 0.1784 0.6032 0.5844 0.034 Uiso calc . . GR 1 . .
H H18C 0.1418 0.4604 0.5972 0.034 Uiso calc . . GR 1 . .
C C25 0.2175(2) 0.0372(3) 0.40781(14) 0.0187(8) Uani d . . . 1 . .
C C14 0.2372(2) 0.2938(3) 0.20007(14) 0.0193(8) Uani d . . . 1 . .
H H14A 0.305 0.2902 0.203 0.029 Uiso calc . . GR 1 . .
H H14B 0.209 0.2235 0.1742 0.029 Uiso calc . . GR 1 . .
H H14C 0.2203 0.2833 0.2395 0.029 Uiso calc . . GR 1 . .
C C21 0.0668(2) 0.3046(3) 0.50402(13) 0.0173(8) Uani d . . . 1 . .
H H21 0.0358 0.3574 0.5288 0.021 Uiso calc . . R 1 . .
C C19 0.2958(2) 0.4334(3) 0.55237(13) 0.0188(8) Uani d . . . 1 . .
H H19A 0.2903 0.3669 0.5824 0.028 Uiso calc . . GR 1 . .
H H19B 0.3256 0.5115 0.5715 0.028 Uiso calc . . GR 1 . .
H H19C 0.3336 0.3991 0.5241 0.028 Uiso calc . . GR 1 . .
C C20 0.2066(2) 0.5780(3) 0.47508(14) 0.0211(8) Uani d . . . 1 . .
H H20A 0.2475 0.5497 0.4474 0.032 Uiso calc . . GR 1 . .
H H20B 0.2327 0.6563 0.4961 0.032 Uiso calc . . GR 1 . .
H H20C 0.1448 0.598 0.4532 0.032 Uiso calc . . GR 1 . .
C C5 0.5168(2) 0.5716(3) 0.31330(14) 0.0183(8) Uani d . . . 1 . .
H H5A 0.4891 0.4842 0.3115 0.027 Uiso calc . . GR 1 . .
H H5B 0.5716 0.5738 0.3443 0.027 Uiso calc . . GR 1 . .
H H5C 0.5353 0.5925 0.2751 0.027 Uiso calc . . GR 1 . .
C C4 0.4190(2) 0.6472(3) 0.38856(13) 0.0189(8) Uani d . . . 1 . .
H H4A 0.3784 0.7175 0.3983 0.028 Uiso calc . . GR 1 . .
H H4B 0.4755 0.6445 0.4182 0.028 Uiso calc . . GR 1 . .
H H4C 0.3863 0.5636 0.3883 0.028 Uiso calc . . GR 1 . .
C C22 0.0262(2) 0.1884(3) 0.48271(14) 0.0195(8) Uani d . . . 1 . .
H H22 -0.0344 0.166 0.4896 0.023 Uiso calc . . R 1 . .
C C27 0.3159(2) 0.0279(3) 0.44440(15) 0.0233(9) Uani d . . . 1 . .
H H27A 0.3453 0.1142 0.4467 0.035 Uiso calc . . GR 1 . .
H H27B 0.3534 -0.0336 0.4254 0.035 Uiso calc . . GR 1 . .
H H27C 0.3115 -0.0029 0.4843 0.035 Uiso calc . . GR 1 . .
C C6 0.4944(2) 0.8062(3) 0.33115(14) 0.0202(8) Uani d . . . 1 . .
H H6A 0.5116 0.8278 0.2927 0.03 Uiso calc . . GR 1 . .
H H6B 0.5504 0.8027 0.3611 0.03 Uiso calc . . GR 1 . .
H H6C 0.4522 0.8733 0.3421 0.03 Uiso calc . . GR 1 . .
C C32 0.5514(2) 0.2614(3) 0.44966(14) 0.0212(8) Uani d . . . 1 . .
H H32 0.5853 0.2737 0.4883 0.025 Uiso calc . . R 1 . .
C C36 -0.0115(2) 0.5452(4) 0.30793(14) 0.0242(9) Uani d . . . 1 . .
H H36 -0.0728 0.5786 0.2977 0.029 Uiso calc . . R 1 . .
C C13 0.0955(2) 0.4271(3) 0.17108(14) 0.0216(8) Uani d . . . 1 . .
H H13A 0.08 0.4173 0.2109 0.032 Uiso calc . . GR 1 . .
H H13B 0.0682 0.3549 0.1461 0.032 Uiso calc . . GR 1 . .
H H13C 0.0706 0.5101 0.1541 0.032 Uiso calc . . GR 1 . .
C C35 0.0036(2) 0.4136(4) 0.31936(13) 0.0218(9) Uani d . . . 1 . .
H H35 -0.0474 0.3551 0.3174 0.026 Uiso calc . . R 1 . .
C C37 0.0644(2) 0.6265(4) 0.31167(13) 0.0195(8) Uani d . . . 1 . .
H H37 0.0561 0.7173 0.3042 0.023 Uiso calc . . R 1 . .
C C12 0.2239(2) 0.4306(3) 0.11074(13) 0.0201(8) Uani d . . . 1 . .
H H12A 0.1987 0.5113 0.0915 0.03 Uiso calc . . GR 1 . .
H H12B 0.1955 0.3553 0.0884 0.03 Uiso calc . . GR 1 . .
H H12C 0.2914 0.4284 0.1119 0.03 Uiso calc . . GR 1 . .
C C28 0.2230(2) 0.0678(3) 0.34300(14) 0.0266(9) Uani d . . . 1 . .
H H28A 0.1605 0.0649 0.3197 0.04 Uiso calc . . GR 1 . .
H H28B 0.2625 0.003 0.3277 0.04 Uiso calc . . GR 1 . .
H H28C 0.2495 0.155 0.3401 0.04 Uiso calc . . GR 1 . .
C C26 0.1745(2) -0.0998(3) 0.40870(17) 0.0326(10) Uani d . . . 1 . .
H H26A 0.1687 -0.1232 0.4494 0.049 Uiso calc . . GR 1 . .
H H26B 0.2146 -0.1633 0.3931 0.049 Uiso calc . . GR 1 . .
H H26C 0.1129 -0.1001 0.3842 0.049 Uiso calc . . GR 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O2 . 1.877(2) ?
Ni1 O1 . 1.881(2) ?
Ni1 N2 . 1.924(3) ?
Ni1 N1 . 1.938(2) ?
O2 C15 . 1.344(3) ?
O1 C1 . 1.337(4) ?
N2 C38 . 1.344(4) ?
N2 C34 . 1.348(4) ?
N1 C33 . 1.345(4) ?
N1 C29 . 1.340(4) ?
C15 C24 . 1.427(4) ?
C15 C16 . 1.426(4) ?
C1 C10 . 1.428(4) ?
C1 C2 . 1.435(4) ?
C10 C11 . 1.549(4) ?
C10 C9 . 1.395(4) ?
C38 H38 . 0.95 ?
C38 C37 . 1.386(4) ?
C8 H8 . 0.95 ?
C8 C7 . 1.385(4) ?
C8 C9 . 1.374(4) ?
C33 H33 . 0.95 ?
C33 C32 . 1.382(4) ?
C29 H29 . 0.95 ?
C29 C30 . 1.379(4) ?
C3 C2 . 1.547(4) ?
C3 C5 . 1.538(4) ?
C3 C4 . 1.533(4) ?
C3 C6 . 1.542(4) ?
C30 H30 . 0.95 ?
C30 C31 . 1.369(4) ?
C11 C14 . 1.529(4) ?
C11 C13 . 1.540(4) ?
C11 C12 . 1.544(4) ?
C34 H34 . 0.95 ?
C34 C35 . 1.376(4) ?
C7 H7 . 0.95 ?
C7 C2 . 1.384(4) ?
C9 H9 . 0.95 ?
C24 C23 . 1.394(4) ?
C24 C25 . 1.546(4) ?
C16 C17 . 1.532(4) ?
C16 C21 . 1.390(4) ?
C17 C18 . 1.538(4) ?
C17 C19 . 1.535(4) ?
C17 C20 . 1.532(4) ?
C23 H23 . 0.95 ?
C23 C22 . 1.377(4) ?
C31 H31 . 0.95 ?
C31 C32 . 1.377(4) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C25 C27 . 1.544(4) ?
C25 C28 . 1.533(4) ?
C25 C26 . 1.538(5) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C21 H21 . 0.95 ?
C21 C22 . 1.383(5) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C22 H22 . 0.95 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C32 H32 . 0.95 ?
C36 H36 . 0.95 ?
C36 C35 . 1.384(5) ?
C36 C37 . 1.376(5) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C35 H35 . 0.95 ?
C37 H37 . 0.95 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ni1 O1 . . 169.73(9) ?
O2 Ni1 N2 . . 95.19(9) ?
O2 Ni1 N1 . . 84.69(9) ?
O1 Ni1 N2 . . 94.76(10) ?
O1 Ni1 N1 . . 85.46(9) ?
N2 Ni1 N1 . . 177.90(11) ?
C15 O2 Ni1 . . 132.14(18) ?
C1 O1 Ni1 . . 129.50(18) ?
C38 N2 Ni1 . . 121.8(2) ?
C38 N2 C34 . . 117.4(3) ?
C34 N2 Ni1 . . 120.7(2) ?
C33 N1 Ni1 . . 121.6(2) ?
C29 N1 Ni1 . . 120.7(2) ?
C29 N1 C33 . . 117.7(3) ?
O2 C15 C24 . . 120.8(3) ?
O2 C15 C16 . . 119.3(3) ?
C16 C15 C24 . . 119.8(3) ?
O1 C1 C10 . . 121.1(3) ?
O1 C1 C2 . . 120.0(3) ?
C10 C1 C2 . . 118.9(3) ?
C1 C10 C11 . . 126.0(3) ?
C9 C10 C1 . . 117.6(3) ?
C9 C10 C11 . . 116.3(3) ?
N2 C38 H38 . . 118.8 ?
N2 C38 C37 . . 122.5(3) ?
C37 C38 H38 . . 118.8 ?
C7 C8 H8 . . 120.5 ?
C9 C8 H8 . . 120.5 ?
C9 C8 C7 . . 119.1(3) ?
N1 C33 H33 . . 118.8 ?
N1 C33 C32 . . 122.5(3) ?
C32 C33 H33 . . 118.8 ?
N1 C29 H29 . . 118.6 ?
N1 C29 C30 . . 122.8(3) ?
C30 C29 H29 . . 118.6 ?
C5 C3 C2 . . 109.7(2) ?
C5 C3 C6 . . 106.5(3) ?
C4 C3 C2 . . 111.3(3) ?
C4 C3 C5 . . 110.9(3) ?
C4 C3 C6 . . 106.2(3) ?
C6 C3 C2 . . 112.1(3) ?
C29 C30 H30 . . 120.5 ?
C31 C30 C29 . . 119.1(3) ?
C31 C30 H30 . . 120.5 ?
C14 C11 C10 . . 116.3(2) ?
C14 C11 C13 . . 107.6(3) ?
C14 C11 C12 . . 106.5(3) ?
C13 C11 C10 . . 109.9(3) ?
C13 C11 C12 . . 108.2(2) ?
C12 C11 C10 . . 108.0(3) ?
N2 C34 H34 . . 118.5 ?
N2 C34 C35 . . 123.0(3) ?
C35 C34 H34 . . 118.5 ?
C8 C7 H7 . . 119.3 ?
C2 C7 C8 . . 121.5(3) ?
C2 C7 H7 . . 119.3 ?
C10 C9 H9 . . 118.6 ?
C8 C9 C10 . . 122.9(3) ?
C8 C9 H9 . . 118.6 ?
C15 C24 C25 . . 122.1(3) ?
C23 C24 C15 . . 117.8(3) ?
C23 C24 C25 . . 120.0(3) ?
C1 C2 C3 . . 121.5(3) ?
C7 C2 C1 . . 119.1(3) ?
C7 C2 C3 . . 119.4(3) ?
C15 C16 C17 . . 121.6(3) ?
C21 C16 C15 . . 117.8(3) ?
C21 C16 C17 . . 120.4(3) ?
C16 C17 C18 . . 112.1(3) ?
C16 C17 C19 . . 109.7(3) ?
C19 C17 C18 . . 106.1(2) ?
C20 C17 C16 . . 112.3(2) ?
C20 C17 C18 . . 106.7(3) ?
C20 C17 C19 . . 109.7(3) ?
C24 C23 H23 . . 119.0 ?
C22 C23 C24 . . 122.0(3) ?
C22 C23 H23 . . 119.0 ?
C30 C31 H31 . . 120.4 ?
C30 C31 C32 . . 119.1(3) ?
C32 C31 H31 . . 120.4 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C27 C25 C24 . . 109.2(3) ?
C28 C25 C24 . . 112.7(3) ?
C28 C25 C27 . . 110.5(3) ?
C28 C25 C26 . . 106.5(3) ?
C26 C25 C24 . . 111.4(3) ?
C26 C25 C27 . . 106.3(3) ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C21 H21 . . 119.0 ?
C22 C21 C16 . . 122.1(3) ?
C22 C21 H21 . . 119.0 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5B . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C23 C22 C21 . . 119.3(3) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27B . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C3 C6 H6A . . 109.5 ?
C3 C6 H6B . . 109.5 ?
C3 C6 H6C . . 109.5 ?
H6A C6 H6B . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C33 C32 H32 . . 120.6 ?
C31 C32 C33 . . 118.9(3) ?
C31 C32 H32 . . 120.6 ?
C35 C36 H36 . . 120.8 ?
C37 C36 H36 . . 120.8 ?
C37 C36 C35 . . 118.4(3) ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C34 C35 C36 . . 119.2(3) ?
C34 C35 H35 . . 120.4 ?
C36 C35 H35 . . 120.4 ?
C38 C37 H37 . . 120.3 ?
C36 C37 C38 . . 119.5(3) ?
C36 C37 H37 . . 120.3 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 O2 C15 C24 . . . . 78.4(3) ?
Ni1 O2 C15 C16 . . . . -105.7(3) ?
Ni1 O1 C1 C10 . . . . -98.2(3) ?
Ni1 O1 C1 C2 . . . . 83.6(3) ?
Ni1 N2 C38 C37 . . . . -179.0(2) ?
Ni1 N2 C34 C35 . . . . 178.7(2) ?
Ni1 N1 C33 C32 . . . . 179.8(2) ?
Ni1 N1 C29 C30 . . . . -178.5(2) ?
O2 Ni1 O1 C1 . . . . -131.3(5) ?
O2 C15 C24 C23 . . . . -172.3(3) ?
O2 C15 C24 C25 . . . . 11.5(4) ?
O2 C15 C16 C17 . . . . -11.2(4) ?
O2 C15 C16 C21 . . . . 173.0(3) ?
O1 Ni1 O2 C15 . . . . -165.2(5) ?
O1 C1 C10 C11 . . . . -10.6(5) ?
O1 C1 C10 C9 . . . . 171.7(3) ?
O1 C1 C2 C3 . . . . 10.4(4) ?
O1 C1 C2 C7 . . . . -171.7(3) ?
N2 Ni1 O2 C15 . . . . 29.1(3) ?
N2 Ni1 O1 C1 . . . . 34.4(3) ?
N2 C38 C37 C36 . . . . 0.1(5) ?
N2 C34 C35 C36 . . . . 0.5(5) ?
N1 Ni1 O2 C15 . . . . -148.8(3) ?
N1 Ni1 O1 C1 . . . . -147.7(3) ?
N1 C33 C32 C31 . . . . -1.5(5) ?
N1 C29 C30 C31 . . . . -1.0(5) ?
C15 C24 C23 C22 . . . . -3.7(4) ?
C15 C24 C25 C27 . . . . 50.4(4) ?
C15 C24 C25 C28 . . . . -72.9(4) ?
C15 C24 C25 C26 . . . . 167.5(3) ?
C15 C16 C17 C18 . . . . -171.4(3) ?
C15 C16 C17 C19 . . . . -53.8(4) ?
C15 C16 C17 C20 . . . . 68.4(4) ?
C15 C16 C21 C22 . . . . 2.0(4) ?
C1 C10 C11 C14 . . . . -1.3(4) ?
C1 C10 C11 C13 . . . . 121.3(3) ?
C1 C10 C11 C12 . . . . -120.9(3) ?
C1 C10 C9 C8 . . . . 2.8(5) ?
C10 C1 C2 C3 . . . . -167.9(3) ?
C10 C1 C2 C7 . . . . 10.0(4) ?
C38 N2 C34 C35 . . . . -0.2(4) ?
C8 C7 C2 C1 . . . . -2.5(5) ?
C8 C7 C2 C3 . . . . 175.4(3) ?
C33 N1 C29 C30 . . . . 0.2(5) ?
C29 N1 C33 C32 . . . . 1.1(5) ?
C29 C30 C31 C32 . . . . 0.6(5) ?
C30 C31 C32 C33 . . . . 0.6(5) ?
C11 C10 C9 C8 . . . . -175.2(3) ?
C34 N2 C38 C37 . . . . -0.1(4) ?
C7 C8 C9 C10 . . . . 4.7(5) ?
C9 C10 C11 C14 . . . . 176.5(3) ?
C9 C10 C11 C13 . . . . -61.0(3) ?
C9 C10 C11 C12 . . . . 56.9(3) ?
C9 C8 C7 C2 . . . . -4.9(5) ?
C24 C15 C16 C17 . . . . 164.8(3) ?
C24 C15 C16 C21 . . . . -11.0(4) ?
C24 C23 C22 C21 . . . . -5.2(5) ?
C2 C1 C10 C11 . . . . 167.7(3) ?
C2 C1 C10 C9 . . . . -10.0(4) ?
C16 C15 C24 C23 . . . . 11.8(4) ?
C16 C15 C24 C25 . . . . -164.4(3) ?
C16 C21 C22 C23 . . . . 6.1(5) ?
C17 C16 C21 C22 . . . . -173.8(3) ?
C23 C24 C25 C27 . . . . -125.8(3) ?
C23 C24 C25 C28 . . . . 111.0(3) ?
C23 C24 C25 C26 . . . . -8.6(4) ?
C25 C24 C23 C22 . . . . 172.6(3) ?
C21 C16 C17 C18 . . . . 4.3(4) ?
C21 C16 C17 C19 . . . . 121.8(3) ?
C21 C16 C17 C20 . . . . -115.9(3) ?
C5 C3 C2 C1 . . . . 50.3(4) ?
C5 C3 C2 C7 . . . . -127.5(3) ?
C4 C3 C2 C1 . . . . -72.7(4) ?
C4 C3 C2 C7 . . . . 109.4(3) ?
C6 C3 C2 C1 . . . . 168.5(3) ?
C6 C3 C2 C7 . . . . -9.4(4) ?
C35 C36 C37 C38 . . . . 0.2(5) ?
C37 C36 C35 C34 . . . . -0.5(5) ?

