# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_aw
#TrackingRef '16889_web_deposit_cif_file_0_AndrzejWojtczak_1358259285.mb-108-96.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H38 N2 Ni O2'
_chemical_formula_weight         505.32

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.8882(6)
_cell_length_b                   18.5160(14)
_cell_length_c                   19.4084(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2834.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2913
_cell_measurement_theta_min      2.0939
_cell_measurement_theta_max      28.4103

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_process_details   'Oxford Diffraction CrysAlis'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       \q/2\q
_diffrn_detector_area_resol_mean 8.2564
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21330
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_sigmaI/netI    0.2699
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.47
_reflns_number_total             6567
_reflns_number_gt                2191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Oxford Diffraction CrysAlis'
_computing_cell_refinement       'Oxford Diffraction CrysAlis'
_computing_data_reduction        'Oxford Diffraction CrysAlis'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0074P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constrained
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.036(14)
_refine_ls_number_reflns         6567
_refine_ls_number_parameters     335
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.2013
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0437
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_restrained_S_all      0.726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.22886(7) 0.20069(3) 0.03506(3) 0.05080(16) Uani 1 1 d . . .
O1 O 0.2297(4) 0.10567(13) 0.06268(12) 0.0563(8) Uani 1 1 d . . .
C1 C 0.2946(5) 0.0506(2) 0.0296(3) 0.0485(12) Uani 1 1 d . . .
C2 C 0.3066(6) -0.0182(3) 0.0636(3) 0.0625(15) Uani 1 1 d . . .
C3 C 0.3858(6) -0.0727(3) 0.0280(3) 0.0849(16) Uani 1 1 d . . .
H3A H 0.4004 -0.1163 0.0511 0.102 Uiso 1 1 calc R . .
C4 C 0.4468(6) -0.0689(3) -0.0398(4) 0.0923(18) Uani 1 1 d . A .
C5 C 0.4214(6) -0.0043(3) -0.0718(3) 0.0814(17) Uani 1 1 d . . .
H5A H 0.4553 0.0003 -0.1175 0.098 Uiso 1 1 calc R . .
C6 C 0.3479(5) 0.0547(3) -0.0399(3) 0.0543(12) Uani 1 1 d . . .
C7 C 0.3101(5) 0.1179(3) -0.0799(2) 0.0589(15) Uani 1 1 d . . .
H7A H 0.3280 0.1157 -0.1272 0.071 Uiso 1 1 calc R . .
N1 N 0.2532(5) 0.17743(19) -0.05476(15) 0.0522(10) Uani 1 1 d . . .
C8 C 0.1928(5) 0.2356(2) -0.0995(3) 0.0506(14) Uani 1 1 d . . .
H8A H 0.0695 0.2378 -0.0935 0.061 Uiso 1 1 calc R . .
C9 C 0.2244(7) 0.2285(2) -0.1769(2) 0.0710(15) Uani 1 1 d . . .
H9A H 0.3452 0.2271 -0.1861 0.085 Uiso 1 1 calc R . .
H9B H 0.1741 0.1842 -0.1940 0.085 Uiso 1 1 calc R . .
C10 C 0.1445(5) 0.2935(3) -0.2126(2) 0.0890(17) Uani 1 1 d . . .
H10A H 0.1728 0.2925 -0.2612 0.107 Uiso 1 1 calc R . .
H10B H 0.0221 0.2907 -0.2084 0.107 Uiso 1 1 calc R . .
C11 C 0.2062(7) 0.3639(2) -0.1814(3) 0.0804(18) Uani 1 1 d . . .
H11A H 0.1500 0.4041 -0.2040 0.096 Uiso 1 1 calc R . .
H11B H 0.3271 0.3687 -0.1891 0.096 Uiso 1 1 calc R . .
C12 C 0.1703(5) 0.3669(2) -0.1040(3) 0.0733(18) Uani 1 1 d . . .
H12A H 0.2074 0.4130 -0.0856 0.088 Uiso 1 1 calc R . .
H12B H 0.0495 0.3623 -0.0959 0.088 Uiso 1 1 calc R . .
C13 C 0.2641(6) 0.3059(3) -0.0684(2) 0.0531(11) Uani 1 1 d . . .
H13A H 0.3848 0.3094 -0.0798 0.064 Uiso 1 1 calc R . .
N2 N 0.2463(5) 0.29766(19) 0.00792(19) 0.0464(9) Uani 1 1 d . . .
C14 C 0.2875(6) 0.3507(2) 0.0484(3) 0.0559(14) Uani 1 1 d . . .
C15 C 0.2633(7) 0.3464(3) 0.1225(3) 0.0609(13) Uani 1 1 d . . .
C16 C 0.2844(7) 0.4084(3) 0.1638(3) 0.0828(17) Uani 1 1 d . . .
H16A H 0.3147 0.4515 0.1424 0.099 Uiso 1 1 calc R . .
C17 C 0.2625(8) 0.4084(3) 0.2334(3) 0.0982(19) Uani 1 1 d . . .
H17A H 0.2799 0.4504 0.2586 0.118 Uiso 1 1 calc R . .
C18 C 0.2138(7) 0.3452(4) 0.2662(3) 0.0911(18) Uani 1 1 d . . .
H18A H 0.1952 0.3449 0.3136 0.109 Uiso 1 1 calc R . .
C19 C 0.1933(5) 0.2829(3) 0.2285(3) 0.0722(16) Uani 1 1 d . . .
H19A H 0.1648 0.2403 0.2510 0.087 Uiso 1 1 calc R . .
C20 C 0.2149(6) 0.2823(3) 0.1555(3) 0.0526(14) Uani 1 1 d . . .
O2 O 0.1961(4) 0.21958(14) 0.12548(15) 0.0622(11) Uani 1 1 d . . .
C21 C 0.2350(8) -0.0303(2) 0.1353(3) 0.0710(14) Uani 1 1 d . . .
C22 C 0.3241(7) 0.0184(2) 0.1879(2) 0.109(2) Uani 1 1 d . . .
H22A H 0.4435 0.0083 0.1877 0.163 Uiso 1 1 calc R . .
H22B H 0.2790 0.0092 0.2330 0.163 Uiso 1 1 calc R . .
H22C H 0.3057 0.0681 0.1760 0.163 Uiso 1 1 calc R . .
C23 C 0.2529(7) -0.1075(2) 0.1615(2) 0.1153(17) Uani 1 1 d . . .
H23A H 0.3705 -0.1208 0.1619 0.173 Uiso 1 1 calc R . .
H23B H 0.1913 -0.1396 0.1318 0.173 Uiso 1 1 calc R . .
H23C H 0.2081 -0.1106 0.2074 0.173 Uiso 1 1 calc R . .
C24 C 0.0446(6) -0.0122(3) 0.1365(3) 0.110(2) Uani 1 1 d . . .
H24A H -0.0141 -0.0425 0.1042 0.164 Uiso 1 1 calc R . .
H24B H 0.0285 0.0375 0.1242 0.164 Uiso 1 1 calc R . .
H24C H 0.0005 -0.0204 0.1820 0.164 Uiso 1 1 calc R . .
C41 C 0.5250(14) -0.1350(4) -0.0758(6) 0.153(4) Uani 1 1 d D . .
C42 C 0.5260(16) -0.1251(7) -0.1583(6) 0.092(4) Uani 0.53 1 d PU A 1
H42A H 0.4327 -0.0950 -0.1718 0.138 Uiso 0.53 1 calc PR A 1
H42B H 0.5152 -0.1715 -0.1800 0.138 Uiso 0.53 1 calc PR A 1
H42C H 0.6305 -0.1030 -0.1723 0.138 Uiso 0.53 1 calc PR A 1
C43 C 0.471(2) -0.2021(9) -0.0587(10) 0.176(8) Uani 0.53 1 d PU A 1
H43A H 0.3659 -0.2122 -0.0821 0.263 Uiso 0.53 1 calc PR A 1
H43B H 0.4528 -0.2047 -0.0098 0.263 Uiso 0.53 1 calc PR A 1
H43C H 0.5543 -0.2371 -0.0720 0.263 Uiso 0.53 1 calc PR A 1
C44 C 0.7334(16) -0.1384(8) -0.0444(12) 0.189(7) Uani 0.53 1 d PU A 1
H44A H 0.8024 -0.1046 -0.0693 0.283 Uiso 0.53 1 calc PR A 1
H44B H 0.7779 -0.1862 -0.0505 0.283 Uiso 0.53 1 calc PR A 1
H44C H 0.7340 -0.1263 0.0036 0.283 Uiso 0.53 1 calc PR A 1
C42B C 0.641(3) -0.1186(11) -0.1258(13) 0.197(10) Uani 0.47 1 d PU A 2
H42D H 0.5854 -0.0935 -0.1628 0.295 Uiso 0.47 1 calc PR A 2
H42E H 0.6905 -0.1623 -0.1431 0.295 Uiso 0.47 1 calc PR A 2
H42F H 0.7280 -0.0884 -0.1067 0.295 Uiso 0.47 1 calc PR A 2
C43B C 0.3608(15) -0.1872(8) -0.0866(9) 0.142(7) Uani 0.47 1 d PDU A 2
H43D H 0.2855 -0.1658 -0.1196 0.212 Uiso 0.47 1 calc PR A 2
H43E H 0.3028 -0.1930 -0.0435 0.212 Uiso 0.47 1 calc PR A 2
H43F H 0.3975 -0.2335 -0.1031 0.212 Uiso 0.47 1 calc PR A 2
C44B C 0.628(3) -0.1732(13) -0.0228(11) 0.206(11) Uani 0.47 1 d PU A 2
H44D H 0.5568 -0.2061 0.0022 0.308 Uiso 0.47 1 calc PR A 2
H44E H 0.6757 -0.1386 0.0085 0.308 Uiso 0.47 1 calc PR A 2
H44F H 0.7174 -0.1996 -0.0449 0.308 Uiso 0.47 1 calc PR A 2
C141 C 0.3655(4) 0.42051(19) 0.0206(2) 0.0717(16) Uani 1 1 d . . .
H14A H 0.3751 0.4175 -0.0286 0.108 Uiso 1 1 calc R . .
H14B H 0.4759 0.4272 0.0403 0.108 Uiso 1 1 calc R . .
H14C H 0.2943 0.4606 0.0326 0.108 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0443(3) 0.0532(3) 0.0549(4) 0.0010(4) 0.0014(4) 0.0021(4)
O1 0.058(2) 0.0508(18) 0.060(2) -0.0015(16) 0.004(2) 0.003(2)
C1 0.035(3) 0.049(3) 0.061(4) 0.005(3) -0.002(3) 0.004(3)
C2 0.076(4) 0.051(3) 0.061(4) 0.000(3) 0.001(3) 0.012(3)
C3 0.106(4) 0.050(4) 0.098(5) 0.018(4) 0.008(4) 0.010(3)
C4 0.117(4) 0.047(4) 0.112(6) -0.002(5) 0.036(5) 0.012(3)
C5 0.116(5) 0.054(4) 0.074(4) -0.014(4) 0.033(3) 0.004(3)
C6 0.059(3) 0.048(3) 0.056(4) -0.011(4) 0.015(3) -0.009(2)
C7 0.069(4) 0.063(3) 0.046(3) 0.006(3) 0.003(3) -0.004(3)
N1 0.058(2) 0.046(2) 0.052(3) 0.000(2) -0.001(3) 0.000(3)
C8 0.029(3) 0.070(4) 0.052(4) 0.010(3) 0.005(3) 0.009(3)
C9 0.077(4) 0.078(4) 0.058(4) 0.003(3) 0.005(4) -0.009(4)
C10 0.066(3) 0.124(5) 0.076(4) 0.029(5) 0.002(3) -0.010(4)
C11 0.063(4) 0.090(4) 0.088(5) 0.033(4) 0.003(4) -0.010(4)
C12 0.070(4) 0.076(4) 0.074(5) 0.020(3) -0.003(3) 0.014(3)
C13 0.029(3) 0.063(3) 0.067(3) 0.014(3) 0.004(3) -0.009(4)
N2 0.035(2) 0.048(2) 0.056(3) 0.004(2) 0.002(2) -0.005(3)
C14 0.038(3) 0.048(3) 0.082(5) -0.004(3) 0.006(3) 0.014(3)
C15 0.045(3) 0.060(4) 0.077(4) -0.012(4) 0.004(4) -0.003(4)
C16 0.075(4) 0.069(4) 0.104(5) -0.023(4) 0.012(5) 0.000(4)
C17 0.103(5) 0.083(4) 0.109(5) -0.037(4) 0.005(5) -0.012(5)
C18 0.079(5) 0.125(5) 0.069(4) -0.031(4) 0.012(4) 0.014(5)
C19 0.069(4) 0.087(4) 0.060(4) -0.019(3) 0.001(3) 0.007(3)
C20 0.040(3) 0.068(4) 0.050(4) 0.002(3) 0.000(3) 0.014(4)
O2 0.081(3) 0.043(2) 0.063(2) -0.0067(17) 0.0124(18) 0.002(2)
C21 0.073(4) 0.064(4) 0.075(4) 0.013(3) -0.005(4) 0.007(4)
C22 0.142(6) 0.106(5) 0.079(5) 0.016(4) -0.008(4) -0.003(4)
C23 0.150(5) 0.077(3) 0.119(4) 0.054(3) 0.017(6) 0.021(5)
C24 0.084(4) 0.105(5) 0.140(6) 0.053(4) 0.024(4) 0.000(4)
C41 0.232(11) 0.049(5) 0.179(11) -0.004(6) 0.088(8) 0.013(7)
C42 0.119(10) 0.072(7) 0.086(10) -0.036(7) 0.025(7) 0.014(8)
C43 0.212(14) 0.077(10) 0.238(17) -0.019(11) 0.011(13) 0.042(12)
C44 0.133(11) 0.146(12) 0.288(16) -0.005(11) 0.032(14) 0.085(11)
C42B 0.223(18) 0.159(14) 0.208(18) 0.000(14) 0.089(16) 0.105(15)
C43B 0.224(16) 0.047(9) 0.153(12) -0.064(9) 0.021(11) 0.014(11)
C44B 0.225(18) 0.175(18) 0.217(18) -0.036(14) 0.041(14) 0.103(16)
C141 0.061(3) 0.051(3) 0.103(5) 0.002(3) 0.013(3) -0.009(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.806(3) . ?
Ni1 O2 1.808(3) . ?
Ni1 O1 1.839(2) . ?
Ni1 N2 1.876(3) . ?
O1 C1 1.309(4) . ?
C1 C6 1.415(5) . ?
C1 C2 1.436(5) . ?
C2 C3 1.373(5) . ?
C2 C21 1.520(6) . ?
C3 C4 1.404(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.363(6) . ?
C4 C41 1.538(7) . ?
C5 C6 1.383(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.437(5) . ?
C7 N1 1.286(4) . ?
C7 H7A 0.9300 . ?
N1 C8 1.464(4) . ?
C8 C9 1.529(5) . ?
C8 C13 1.540(5) . ?
C8 H8A 0.9800 . ?
C9 C10 1.525(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.518(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.528(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.518(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.495(4) . ?
C13 H13A 0.9800 . ?
N2 C14 1.298(4) . ?
C14 C15 1.453(6) . ?
C14 C141 1.530(5) . ?
C15 C20 1.401(6) . ?
C15 C16 1.411(5) . ?
C16 C17 1.361(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.388(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.376(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.427(5) . ?
C19 H19A 0.9300 . ?
C20 O2 1.308(5) . ?
C21 C23 1.524(5) . ?
C21 C22 1.531(6) . ?
C21 C24 1.539(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C41 C43 1.357(17) . ?
C41 C42B 1.367(19) . ?
C41 C44B 1.49(2) . ?
C41 C42 1.611(14) . ?
C41 C43B 1.629(11) . ?
C41 C44 1.754(19) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C141 H14A 0.9600 . ?
C141 H14B 0.9600 . ?
C141 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 O2 176.67(15) . . ?
N1 Ni1 O1 93.03(13) . . ?
O2 Ni1 O1 84.42(12) . . ?
N1 Ni1 N2 87.10(16) . . ?
O2 Ni1 N2 95.62(14) . . ?
O1 Ni1 N2 175.53(14) . . ?
C1 O1 Ni1 127.2(3) . . ?
O1 C1 C6 122.8(4) . . ?
O1 C1 C2 119.5(5) . . ?
C6 C1 C2 117.7(4) . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 C21 121.4(5) . . ?
C1 C2 C21 121.7(5) . . ?
C2 C3 C4 126.2(5) . . ?
C2 C3 H3A 116.9 . . ?
C4 C3 H3A 116.9 . . ?
C5 C4 C3 114.9(5) . . ?
C5 C4 C41 123.4(7) . . ?
C3 C4 C41 121.6(6) . . ?
C4 C5 C6 123.4(5) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C5 C6 C1 120.6(5) . . ?
C5 C6 C7 119.2(5) . . ?
C1 C6 C7 119.8(4) . . ?
N1 C7 C6 124.5(4) . . ?
N1 C7 H7A 117.8 . . ?
C6 C7 H7A 117.8 . . ?
C7 N1 C8 121.3(3) . . ?
C7 N1 Ni1 127.4(3) . . ?
C8 N1 Ni1 111.2(3) . . ?
N1 C8 C9 117.8(4) . . ?
N1 C8 C13 105.7(4) . . ?
C9 C8 C13 113.5(4) . . ?
N1 C8 H8A 106.4 . . ?
C9 C8 H8A 106.4 . . ?
C13 C8 H8A 106.4 . . ?
C10 C9 C8 108.1(4) . . ?
C10 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C11 C10 C9 111.4(4) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.3(4) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 109.3(4) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N2 C13 C12 118.8(4) . . ?
N2 C13 C8 105.5(4) . . ?
C12 C13 C8 105.8(4) . . ?
N2 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C8 C13 H13A 108.8 . . ?
C14 N2 C13 119.9(4) . . ?
C14 N2 Ni1 124.9(3) . . ?
C13 N2 Ni1 112.5(3) . . ?
N2 C14 C15 121.6(4) . . ?
N2 C14 C141 121.8(5) . . ?
C15 C14 C141 116.6(5) . . ?
C20 C15 C16 117.5(5) . . ?
C20 C15 C14 122.4(5) . . ?
C16 C15 C14 120.2(5) . . ?
C17 C16 C15 123.3(5) . . ?
C17 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 121.4(5) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
O2 C20 C15 125.4(5) . . ?
O2 C20 C19 115.8(5) . . ?
C15 C20 C19 118.7(5) . . ?
C20 O2 Ni1 126.0(3) . . ?
C2 C21 C23 114.2(4) . . ?
C2 C21 C22 110.7(4) . . ?
C23 C21 C22 106.6(4) . . ?
C2 C21 C24 110.2(4) . . ?
C23 C21 C24 106.8(5) . . ?
C22 C21 C24 108.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C43 C41 C42B 126.1(12) . . ?
C43 C41 C44B 64.4(11) . . ?
C42B C41 C44B 103.4(15) . . ?
C43 C41 C4 119.4(9) . . ?
C42B C41 C4 114.4(10) . . ?
C44B C41 C4 106.4(12) . . ?
C43 C41 C42 110.4(13) . . ?
C42B C41 C42 42.8(12) . . ?
C44B C41 C42 137.5(11) . . ?
C4 C41 C42 111.3(8) . . ?
C43 C41 C43B 40.2(10) . . ?
C42B C41 C43B 124.9(16) . . ?
C44B C41 C43B 103.9(14) . . ?
C4 C41 C43B 102.2(8) . . ?
C42 C41 C43B 86.7(11) . . ?
C43 C41 C44 100.3(14) . . ?
C42B C41 C44 68.2(11) . . ?
C44B C41 C44 39.9(11) . . ?
C4 C41 C44 104.3(8) . . ?
C42 C41 C44 110.2(11) . . ?
C43B C41 C44 140.2(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41 C43B H43D 109.5 . . ?
C41 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 O1 C1 23.1(3) . . . . ?
O2 Ni1 O1 C1 -159.1(3) . . . . ?
N2 Ni1 O1 C1 -68(2) . . . . ?
Ni1 O1 C1 C6 -12.1(5) . . . . ?
Ni1 O1 C1 C2 170.6(3) . . . . ?
O1 C1 C2 C3 -175.8(4) . . . . ?
C6 C1 C2 C3 6.7(6) . . . . ?
O1 C1 C2 C21 4.3(6) . . . . ?
C6 C1 C2 C21 -173.2(4) . . . . ?
C1 C2 C3 C4 -4.2(7) . . . . ?
C21 C2 C3 C4 175.7(5) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C2 C3 C4 C41 -176.6(7) . . . . ?
C3 C4 C5 C6 2.6(8) . . . . ?
C41 C4 C5 C6 178.7(7) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C4 C5 C6 C7 -173.4(5) . . . . ?
O1 C1 C6 C5 177.6(4) . . . . ?
C2 C1 C6 C5 -5.0(6) . . . . ?
O1 C1 C6 C7 -8.8(6) . . . . ?
C2 C1 C6 C7 168.6(4) . . . . ?
C5 C6 C7 N1 -174.8(4) . . . . ?
C1 C6 C7 N1 11.5(6) . . . . ?
C6 C7 N1 C8 -170.4(4) . . . . ?
C6 C7 N1 Ni1 7.4(7) . . . . ?
O2 Ni1 N1 C7 -60(3) . . . . ?
O1 Ni1 N1 C7 -20.6(4) . . . . ?
N2 Ni1 N1 C7 155.0(4) . . . . ?
O2 Ni1 N1 C8 118(3) . . . . ?
O1 Ni1 N1 C8 157.4(3) . . . . ?
N2 Ni1 N1 C8 -27.1(3) . . . . ?
C7 N1 C8 C9 -9.2(7) . . . . ?
Ni1 N1 C8 C9 172.6(3) . . . . ?
C7 N1 C8 C13 -137.3(4) . . . . ?
Ni1 N1 C8 C13 44.6(4) . . . . ?
N1 C8 C9 C10 177.7(4) . . . . ?
C13 C8 C9 C10 -58.0(5) . . . . ?
C8 C9 C10 C11 53.4(5) . . . . ?
C9 C10 C11 C12 -56.9(5) . . . . ?
C10 C11 C12 C13 61.3(5) . . . . ?
C11 C12 C13 N2 -179.4(4) . . . . ?
C11 C12 C13 C8 -61.2(5) . . . . ?
N1 C8 C13 N2 -40.6(5) . . . . ?
C9 C8 C13 N2 -171.1(4) . . . . ?
N1 C8 C13 C12 -167.4(4) . . . . ?
C9 C8 C13 C12 62.1(5) . . . . ?
C12 C13 N2 C14 -57.7(7) . . . . ?
C8 C13 N2 C14 -176.1(4) . . . . ?
C12 C13 N2 Ni1 140.0(3) . . . . ?
C8 C13 N2 Ni1 21.7(5) . . . . ?
N1 Ni1 N2 C14 -159.3(4) . . . . ?
O2 Ni1 N2 C14 22.6(4) . . . . ?
O1 Ni1 N2 C14 -68(2) . . . . ?
N1 Ni1 N2 C13 1.8(4) . . . . ?
O2 Ni1 N2 C13 -176.2(3) . . . . ?
O1 Ni1 N2 C13 94(2) . . . . ?
C13 N2 C14 C15 176.5(4) . . . . ?
Ni1 N2 C14 C15 -23.6(7) . . . . ?
C13 N2 C14 C141 -4.1(7) . . . . ?
Ni1 N2 C14 C141 155.8(3) . . . . ?
N2 C14 C15 C20 8.3(9) . . . . ?
C141 C14 C15 C20 -171.2(4) . . . . ?
N2 C14 C15 C16 -170.1(5) . . . . ?
C141 C14 C15 C16 10.4(7) . . . . ?
C20 C15 C16 C17 1.0(10) . . . . ?
C14 C15 C16 C17 179.5(6) . . . . ?
C15 C16 C17 C18 -1.3(11) . . . . ?
C16 C17 C18 C19 1.9(10) . . . . ?
C17 C18 C19 C20 -2.3(9) . . . . ?
C16 C15 C20 O2 -177.3(5) . . . . ?
C14 C15 C20 O2 4.3(9) . . . . ?
C16 C15 C20 C19 -1.3(8) . . . . ?
C14 C15 C20 C19 -179.8(4) . . . . ?
C18 C19 C20 O2 178.4(5) . . . . ?
C18 C19 C20 C15 2.0(7) . . . . ?
C15 C20 O2 Ni1 0.3(8) . . . . ?
C19 C20 O2 Ni1 -175.8(3) . . . . ?
N1 Ni1 O2 C20 -155(3) . . . . ?
O1 Ni1 O2 C20 164.7(4) . . . . ?
N2 Ni1 O2 C20 -10.8(4) . . . . ?
C3 C2 C21 C23 -2.4(7) . . . . ?
C1 C2 C21 C23 177.4(5) . . . . ?
C3 C2 C21 C22 117.9(5) . . . . ?
C1 C2 C21 C22 -62.2(6) . . . . ?
C3 C2 C21 C24 -122.6(5) . . . . ?
C1 C2 C21 C24 57.3(6) . . . . ?
C5 C4 C41 C43 -145.5(15) . . . . ?
C3 C4 C41 C43 30(2) . . . . ?
C5 C4 C41 C42B 32(2) . . . . ?
C3 C4 C41 C42B -152.7(16) . . . . ?
C5 C4 C41 C44B 145.1(13) . . . . ?
C3 C4 C41 C44B -39.2(16) . . . . ?
C5 C4 C41 C42 -15.1(12) . . . . ?
C3 C4 C41 C42 160.7(7) . . . . ?
C5 C4 C41 C43B -106.3(9) . . . . ?
C3 C4 C41 C43B 69.5(12) . . . . ?
C5 C4 C41 C44 103.7(12) . . . . ?
C3 C4 C41 C44 -80.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.038


_database_code_depnum_ccdc_archive 'CCDC 919617'