#------------------------------------------------------------------------------
#$Date: 2021-07-08 12:42:09 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564067
loop_
_publ_author_name
'Zolotukhin, Alexey A.'
'Korshunova, Anastasiya A.'
'Bubnov, Michael P.'
'Bogomyakov, Artem S.'
'Baranov, Evgeny V.'
'Cherkasov, Vladimir K.'
_publ_section_title
;
 Nickel(II) and Cobalt(III) bis(dioxolene) complexes with
 di(2-pyridyl)imine ligands: Synthesis and magnetic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119869
_journal_paper_doi               10.1016/j.ica.2020.119869
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C51 H65 N3 Ni O4'
_chemical_formula_sum            'C51 H65 N3 Ni O4'
_chemical_formula_weight         842.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 110.250(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4722(17)
_cell_length_b                   9.5751(7)
_cell_length_c                   21.1469(15)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.30
_cell_volume                     4648.9(6)
_computing_cell_refinement       'SAINT (8.37A)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT (8.37A)'
_computing_structure_refinement  'SHELXL (2017/1)'
_computing_structure_solution    'SHELXT (2014/5)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12010
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.759
_diffrn_reflns_theta_min         2.305
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         12010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10398
_reflns_number_total             12010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-512-119869.cif
_cod_data_source_block           nisq2n3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564067
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.938
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.71766(2) 0.41686(2) 0.23187(2) 0.01172(5) Uani 1 1 d . . . . .
O1 O 0.66732(5) 0.57247(12) 0.17552(6) 0.0161(2) Uani 1 1 d . . . . .
O2 O 0.63885(5) 0.34891(12) 0.22839(6) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.61293(7) 0.54292(17) 0.15630(8) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.59681(7) 0.42016(17) 0.18789(8) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.53667(7) 0.38611(18) 0.17415(9) 0.0181(3) Uani 1 1 d . . . . .
C4 C 0.49698(8) 0.4678(2) 0.12725(10) 0.0225(4) Uani 1 1 d . . . . .
H4A H 0.456780 0.447640 0.116575 0.027 Uiso 1 1 calc R U . . .
C5 C 0.51266(8) 0.58167(19) 0.09350(9) 0.0216(4) Uani 1 1 d . . . . .
H5A H 0.482515 0.630936 0.060229 0.026 Uiso 1 1 calc R U . . .
C6 C 0.56908(8) 0.62342(18) 0.10674(8) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.52065(8) 0.2631(2) 0.21044(10) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.54409(9) 0.1273(2) 0.19033(12) 0.0318(5) Uani 1 1 d . . . . .
H8A H 0.526296 0.113424 0.141551 0.048 Uiso 1 1 calc R U . . .
H8B H 0.534436 0.048223 0.213929 0.048 Uiso 1 1 calc R U . . .
H8C H 0.586476 0.133916 0.202693 0.048 Uiso 1 1 calc R U . . .
C9 C 0.54690(9) 0.2828(2) 0.28717(10) 0.0287(4) Uani 1 1 d . . . . .
H9A H 0.532564 0.370309 0.299729 0.043 Uiso 1 1 calc R U . . .
H9B H 0.589462 0.286188 0.301071 0.043 Uiso 1 1 calc R U . . .
H9C H 0.535422 0.204449 0.309671 0.043 Uiso 1 1 calc R U . . .
C10 C 0.45416(9) 0.2476(2) 0.19100(13) 0.0373(5) Uani 1 1 d . . . . .
H10A H 0.436678 0.230480 0.142443 0.056 Uiso 1 1 calc R U . . .
H10B H 0.437980 0.333600 0.202503 0.056 Uiso 1 1 calc R U . . .
H10C H 0.445558 0.168979 0.215703 0.056 Uiso 1 1 calc R U . . .
C11 C 0.58669(8) 0.74820(19) 0.07283(9) 0.0216(4) Uani 1 1 d . . . . .
C12 C 0.53317(10) 0.8185(2) 0.02170(11) 0.0360(5) Uani 1 1 d . . . . .
H12A H 0.512175 0.750633 -0.012841 0.054 Uiso 1 1 calc R U . . .
H12B H 0.545762 0.897083 0.000363 0.054 Uiso 1 1 calc R U . . .
H12C H 0.507425 0.852762 0.044939 0.054 Uiso 1 1 calc R U . . .
C13 C 0.62687(9) 0.6999(2) 0.03515(9) 0.0261(4) Uani 1 1 d . . . . .
H13A H 0.661907 0.656882 0.067105 0.039 Uiso 1 1 calc R U . . .
H13B H 0.637977 0.780450 0.013684 0.039 Uiso 1 1 calc R U . . .
H13C H 0.606358 0.631503 0.000610 0.039 Uiso 1 1 calc R U . . .
C14 C 0.61859(9) 0.8570(2) 0.12637(11) 0.0294(4) Uani 1 1 d . . . . .
H14A H 0.655275 0.817340 0.156503 0.044 Uiso 1 1 calc R U . . .
H14B H 0.594032 0.882897 0.152580 0.044 Uiso 1 1 calc R U . . .
H14C H 0.626788 0.940172 0.104140 0.044 Uiso 1 1 calc R U . . .
O3 O 0.71571(5) 0.32388(12) 0.14478(6) 0.0151(2) Uani 1 1 d . . . . .
O4 O 0.78658(5) 0.51342(12) 0.21997(5) 0.0141(2) Uani 1 1 d . . . . .
C15 C 0.74724(7) 0.39082(16) 0.11787(8) 0.0124(3) Uani 1 1 d . . . . .
C16 C 0.78507(7) 0.50127(16) 0.15893(8) 0.0122(3) Uani 1 1 d . . . . .
C17 C 0.81756(7) 0.59178(16) 0.13044(8) 0.0126(3) Uani 1 1 d . . . . .
C18 C 0.81715(7) 0.55531(17) 0.06745(8) 0.0146(3) Uani 1 1 d . . . . .
H18A H 0.840802 0.607209 0.048527 0.017 Uiso 1 1 calc R U . . .
C19 C 0.78299(7) 0.44337(17) 0.02896(8) 0.0154(3) Uani 1 1 d . . . . .
H19A H 0.785484 0.423775 -0.013995 0.018 Uiso 1 1 calc R U . . .
C20 C 0.74670(7) 0.36258(16) 0.05088(8) 0.0130(3) Uani 1 1 d . . . . .
C21 C 0.84395(7) 0.72747(17) 0.16637(8) 0.0151(3) Uani 1 1 d . . . . .
C22 C 0.79355(8) 0.81503(19) 0.17343(10) 0.0234(4) Uani 1 1 d . . . . .
H22A H 0.775127 0.763922 0.200862 0.035 Uiso 1 1 calc R U . . .
H22B H 0.764719 0.832730 0.128659 0.035 Uiso 1 1 calc R U . . .
H22C H 0.808745 0.904139 0.195250 0.035 Uiso 1 1 calc R U . . .
C23 C 0.88974(8) 0.7020(2) 0.23665(9) 0.0233(4) Uani 1 1 d . . . . .
H23A H 0.922876 0.651017 0.232019 0.035 Uiso 1 1 calc R U . . .
H23B H 0.872348 0.646924 0.263876 0.035 Uiso 1 1 calc R U . . .
H23C H 0.903139 0.791843 0.258782 0.035 Uiso 1 1 calc R U . . .
C24 C 0.87303(8) 0.81367(18) 0.12559(9) 0.0206(4) Uani 1 1 d . . . . .
H24A H 0.904238 0.758718 0.118585 0.031 Uiso 1 1 calc R U . . .
H24B H 0.889415 0.899239 0.150326 0.031 Uiso 1 1 calc R U . . .
H24C H 0.844010 0.838093 0.081837 0.031 Uiso 1 1 calc R U . . .
C25 C 0.70691(7) 0.24845(17) 0.00854(8) 0.0157(3) Uani 1 1 d . . . . .
C26 C 0.71218(8) 0.2375(2) -0.06154(9) 0.0225(4) Uani 1 1 d . . . . .
H26A H 0.700969 0.326674 -0.085290 0.034 Uiso 1 1 calc R U . . .
H26B H 0.686407 0.163443 -0.087319 0.034 Uiso 1 1 calc R U . . .
H26C H 0.752528 0.215557 -0.056763 0.034 Uiso 1 1 calc R U . . .
C27 C 0.64295(8) 0.2818(2) -0.00154(10) 0.0247(4) Uani 1 1 d . . . . .
H27A H 0.637906 0.286100 0.042415 0.037 Uiso 1 1 calc R U . . .
H27B H 0.617804 0.208655 -0.029048 0.037 Uiso 1 1 calc R U . . .
H27C H 0.632394 0.372066 -0.024415 0.037 Uiso 1 1 calc R U . . .
C28 C 0.72427(8) 0.10653(18) 0.04387(9) 0.0223(4) Uani 1 1 d . . . . .
H28A H 0.720473 0.110240 0.088478 0.033 Uiso 1 1 calc R U . . .
H28B H 0.764724 0.085384 0.048826 0.033 Uiso 1 1 calc R U . . .
H28C H 0.698659 0.033529 0.016815 0.033 Uiso 1 1 calc R U . . .
N1 N 0.73617(6) 0.51597(14) 0.32301(7) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.75656(6) 0.24297(14) 0.28530(7) 0.0130(3) Uani 1 1 d . . . . .
N3 N 0.88326(6) 0.41473(15) 0.39378(7) 0.0146(3) Uani 1 1 d . . . . .
C29 C 0.69846(7) 0.61049(17) 0.33076(8) 0.0168(3) Uani 1 1 d . . . . .
H29A H 0.661872 0.621007 0.295665 0.020 Uiso 1 1 calc R U . . .
C30 C 0.71050(8) 0.69311(18) 0.38750(9) 0.0197(3) Uani 1 1 d . . . . .
H30A H 0.682519 0.757594 0.391863 0.024 Uiso 1 1 calc R U . . .
C31 C 0.76424(8) 0.67967(18) 0.43774(9) 0.0212(4) Uani 1 1 d . . . . .
H31A H 0.773856 0.735412 0.477262 0.025 Uiso 1 1 calc R U . . .
C32 C 0.80400(8) 0.58417(18) 0.43000(8) 0.0174(3) Uani 1 1 d . . . . .
H32A H 0.841455 0.575010 0.463631 0.021 Uiso 1 1 calc R U . . .
C33 C 0.78818(7) 0.50170(16) 0.37208(8) 0.0127(3) Uani 1 1 d . . . . .
C34 C 0.82905(7) 0.38728(16) 0.36745(7) 0.0122(3) Uani 1 1 d . . . . .
C35 C 0.80357(7) 0.24597(16) 0.34211(8) 0.0122(3) Uani 1 1 d . . . . .
C36 C 0.82676(7) 0.12387(17) 0.37723(8) 0.0155(3) Uani 1 1 d . . . . .
H36A H 0.860285 0.127555 0.416936 0.019 Uiso 1 1 calc R U . . .
C37 C 0.80020(8) -0.00284(18) 0.35339(9) 0.0183(3) Uani 1 1 d . . . . .
H37A H 0.815078 -0.086983 0.376828 0.022 Uiso 1 1 calc R U . . .
C38 C 0.75168(8) -0.00540(18) 0.29496(9) 0.0187(3) Uani 1 1 d . . . . .
H38A H 0.732671 -0.090930 0.277747 0.022 Uiso 1 1 calc R U . . .
C39 C 0.73161(7) 0.11939(18) 0.26233(8) 0.0166(3) Uani 1 1 d . . . . .
H39A H 0.698728 0.117669 0.221896 0.020 Uiso 1 1 calc R U . . .
C40 C 0.92762(7) 0.31289(17) 0.40129(8) 0.0152(3) Uani 1 1 d . . . . .
C41 C 0.93831(7) 0.25207(18) 0.34618(9) 0.0178(3) Uani 1 1 d . . . . .
C42 C 0.98144(8) 0.1498(2) 0.35987(10) 0.0240(4) Uani 1 1 d . . . . .
H42A H 0.988869 0.105413 0.323478 0.029 Uiso 1 1 calc R U . . .
C43 C 1.01358(8) 0.1115(2) 0.42518(11) 0.0284(4) Uani 1 1 d . . . . .
H43A H 1.041582 0.038771 0.433258 0.034 Uiso 1 1 calc R U . . .
C44 C 1.00500(8) 0.1791(2) 0.47891(10) 0.0257(4) Uani 1 1 d . . . . .
H44A H 1.028514 0.154855 0.523625 0.031 Uiso 1 1 calc R U . . .
C45 C 0.96258(7) 0.28182(18) 0.46857(9) 0.0189(3) Uani 1 1 d . . . . .
C46 C 0.90709(7) 0.29666(19) 0.27326(9) 0.0185(3) Uani 1 1 d . . . . .
H46A H 0.878465 0.371523 0.272798 0.022 Uiso 1 1 calc R U . . .
C47 C 0.95075(8) 0.3566(2) 0.24303(10) 0.0245(4) Uani 1 1 d . . . . .
H47A H 0.973032 0.431973 0.271922 0.037 Uiso 1 1 calc R U . . .
H47B H 0.929697 0.393510 0.197908 0.037 Uiso 1 1 calc R U . . .
H47C H 0.977421 0.282723 0.239955 0.037 Uiso 1 1 calc R U . . .
C48 C 0.87392(9) 0.1757(2) 0.22916(10) 0.0275(4) Uani 1 1 d . . . . .
H48A H 0.846428 0.135940 0.248694 0.041 Uiso 1 1 calc R U . . .
H48B H 0.901587 0.103484 0.226919 0.041 Uiso 1 1 calc R U . . .
H48C H 0.852528 0.210139 0.183652 0.041 Uiso 1 1 calc R U . . .
C49 C 0.95251(8) 0.3561(2) 0.52726(9) 0.0214(4) Uani 1 1 d . . . . .
H49A H 0.944623 0.456501 0.514365 0.026 Uiso 1 1 calc R U . . .
C50 C 1.00522(9) 0.3514(2) 0.59278(10) 0.0320(5) Uani 1 1 d . . . . .
H50A H 1.040162 0.380837 0.583736 0.048 Uiso 1 1 calc R U . . .
H50B H 1.010581 0.255952 0.610591 0.048 Uiso 1 1 calc R U . . .
H50C H 0.998625 0.414497 0.625929 0.048 Uiso 1 1 calc R U . . .
C51 C 0.89925(8) 0.2993(2) 0.54149(9) 0.0227(4) Uani 1 1 d . . . . .
H51A H 0.893637 0.352574 0.578329 0.034 Uiso 1 1 calc R U . . .
H51B H 0.905524 0.200634 0.554325 0.034 Uiso 1 1 calc R U . . .
H51C H 0.864573 0.308341 0.500884 0.034 Uiso 1 1 calc R U . . .
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'
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
O2 Ni1 O4 167.73(5) . .
O2 Ni1 O3 95.95(5) . .
O4 Ni1 O3 81.13(4) . .
O2 Ni1 O1 80.62(5) . .
O4 Ni1 O1 87.36(5) . .
O3 Ni1 O1 88.30(5) . .
O2 Ni1 N2 90.80(5) . .
O4 Ni1 N2 101.09(5) . .
O3 Ni1 N2 90.25(5) . .
O1 Ni1 N2 171.11(5) . .
O2 Ni1 N1 94.66(5) . .
O4 Ni1 N1 89.02(5) . .
O3 Ni1 N1 169.09(5) . .
O1 Ni1 N1 95.94(5) . .
N2 Ni1 N1 87.05(5) . .
C1 O1 Ni1 112.07(10) . .
C2 O2 Ni1 112.92(10) . .
O1 C1 C6 122.97(15) . .
O1 C1 C2 116.39(14) . .
C6 C1 C2 120.63(15) . .
O2 C2 C3 122.90(15) . .
O2 C2 C1 116.64(14) . .
C3 C2 C1 120.44(15) . .
C4 C3 C2 115.94(16) . .
C4 C3 C7 124.29(16) . .
C2 C3 C7 119.75(15) . .
C3 C4 C5 123.60(16) . .
C3 C4 H4A 118.2 . .
C5 C4 H4A 118.2 . .
C6 C5 C4 123.19(16) . .
C6 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
C5 C6 C1 115.96(16) . .
C5 C6 C11 124.03(16) . .
C1 C6 C11 120.01(15) . .
C3 C7 C9 110.44(15) . .
C3 C7 C8 109.10(16) . .
C9 C7 C8 109.65(17) . .
C3 C7 C10 111.73(16) . .
C9 C7 C10 108.08(17) . .
C8 C7 C10 107.79(16) . .
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 . .
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 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C6 C11 C13 110.05(14) . .
C6 C11 C12 111.25(16) . .
C13 C11 C12 108.06(16) . .
C6 C11 C14 109.73(15) . .
C13 C11 C14 109.46(16) . .
C12 C11 C14 108.25(16) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C15 O3 Ni1 110.83(10) . .
C16 O4 Ni1 110.50(10) . .
O3 C15 C20 122.90(14) . .
O3 C15 C16 116.76(14) . .
C20 C15 C16 120.33(14) . .
O4 C16 C17 122.53(14) . .
O4 C16 C15 116.80(14) . .
C17 C16 C15 120.66(14) . .
C18 C17 C16 115.62(14) . .
C18 C17 C21 123.87(14) . .
C16 C17 C21 120.13(14) . .
C17 C18 C19 123.36(15) . .
C17 C18 H18A 118.3 . .
C19 C18 H18A 118.3 . .
C20 C19 C18 123.35(15) . .
C20 C19 H19A 118.3 . .
C18 C19 H19A 118.3 . .
C19 C20 C15 116.11(14) . .
C19 C20 C25 124.03(14) . .
C15 C20 C25 119.87(14) . .
C17 C21 C24 112.06(13) . .
C17 C21 C23 112.69(14) . .
C24 C21 C23 107.66(14) . .
C17 C21 C22 107.19(13) . .
C24 C21 C22 107.71(14) . .
C23 C21 C22 109.40(14) . .
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 . .
C20 C25 C26 111.38(14) . .
C20 C25 C28 109.51(14) . .
C26 C25 C28 107.91(14) . .
C20 C25 C27 110.09(14) . .
C26 C25 C27 107.56(14) . .
C28 C25 C27 110.34(15) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C33 N1 C29 118.83(14) . .
C33 N1 Ni1 121.39(11) . .
C29 N1 Ni1 119.24(11) . .
C39 N2 C35 118.88(14) . .
C39 N2 Ni1 116.71(11) . .
C35 N2 Ni1 124.37(11) . .
C34 N3 C40 122.96(14) . .
N1 C29 C30 122.89(16) . .
N1 C29 H29A 118.6 . .
C30 C29 H29A 118.6 . .
C31 C30 C29 118.36(16) . .
C31 C30 H30A 120.8 . .
C29 C30 H30A 120.8 . .
C30 C31 C32 119.42(16) . .
C30 C31 H31A 120.3 . .
C32 C31 H31A 120.3 . .
C31 C32 C33 118.99(16) . .
C31 C32 H32A 120.5 . .
C33 C32 H32A 120.5 . .
N1 C33 C32 121.47(15) . .
N1 C33 C34 119.74(14) . .
C32 C33 C34 118.64(14) . .
N3 C34 C35 125.40(14) . .
N3 C34 C33 115.75(14) . .
C35 C34 C33 118.20(13) . .
N2 C35 C36 121.44(15) . .
N2 C35 C34 117.19(14) . .
C36 C35 C34 121.35(14) . .
C37 C36 C35 119.10(15) . .
C37 C36 H36A 120.5 . .
C35 C36 H36A 120.5 . .
C38 C37 C36 119.26(16) . .
C38 C37 H37A 120.4 . .
C36 C37 H37A 120.4 . .
C39 C38 C37 118.46(16) . .
C39 C38 H38A 120.8 . .
C37 C38 H38A 120.8 . .
N2 C39 C38 122.85(16) . .
N2 C39 H39A 118.6 . .
C38 C39 H39A 118.6 . .
C41 C40 C45 121.68(15) . .
C41 C40 N3 122.93(15) . .
C45 C40 N3 115.31(15) . .
C42 C41 C40 117.60(16) . .
C42 C41 C46 118.98(16) . .
C40 C41 C46 123.37(15) . .
C43 C42 C41 121.46(18) . .
C43 C42 H42A 119.3 . .
C41 C42 H42A 119.3 . .
C42 C43 C44 120.04(17) . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C43 C44 C45 121.21(18) . .
C43 C44 H44A 119.4 . .
C45 C44 H44A 119.4 . .
C44 C45 C40 117.72(17) . .
C44 C45 C49 121.64(16) . .
C40 C45 C49 120.62(15) . .
C41 C46 C48 112.21(15) . .
C41 C46 C47 110.40(14) . .
C48 C46 C47 109.16(15) . .
C41 C46 H46A 108.3 . .
C48 C46 H46A 108.3 . .
C47 C46 H46A 108.3 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C45 C49 C50 113.60(17) . .
C45 C49 C51 112.48(15) . .
C50 C49 C51 108.58(15) . .
C45 C49 H49A 107.3 . .
C50 C49 H49A 107.3 . .
C51 C49 H49A 107.3 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.0123(12) .
Ni1 O4 2.0142(11) .
Ni1 O3 2.0313(11) .
Ni1 O1 2.0350(12) .
Ni1 N2 2.0520(14) .
Ni1 N1 2.0531(13) .
O1 C1 1.282(2) .
O2 C2 1.284(2) .
C1 C6 1.437(2) .
C1 C2 1.472(2) .
C2 C3 1.436(2) .
C3 C4 1.368(3) .
C3 C7 1.529(3) .
C4 C5 1.426(3) .
C4 H4A 0.9500 .
C5 C6 1.370(3) .
C5 H5A 0.9500 .
C6 C11 1.530(3) .
C7 C9 1.536(3) .
C7 C8 1.539(3) .
C7 C10 1.541(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C13 1.535(3) .
C11 C12 1.536(3) .
C11 C14 1.538(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
O3 C15 1.2783(19) .
O4 C16 1.2837(18) .
C15 C20 1.438(2) .
C15 C16 1.474(2) .
C16 C17 1.441(2) .
C17 C18 1.374(2) .
C17 C21 1.531(2) .
C18 C19 1.428(2) .
C18 H18A 0.9500 .
C19 C20 1.374(2) .
C19 H19A 0.9500 .
C20 C25 1.530(2) .
C21 C24 1.535(2) .
C21 C23 1.540(2) .
C21 C22 1.541(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.535(2) .
C25 C28 1.538(2) .
C25 C27 1.539(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N1 C33 1.342(2) .
N1 C29 1.343(2) .
N2 C39 1.343(2) .
N2 C35 1.346(2) .
N3 C34 1.276(2) .
N3 C40 1.427(2) .
C29 C30 1.381(2) .
C29 H29A 0.9500 .
C30 C31 1.381(3) .
C30 H30A 0.9500 .
C31 C32 1.386(2) .
C31 H31A 0.9500 .
C32 C33 1.395(2) .
C32 H32A 0.9500 .
C33 C34 1.509(2) .
C34 C35 1.508(2) .
C35 C36 1.396(2) .
C36 C37 1.386(2) .
C36 H36A 0.9500 .
C37 C38 1.386(2) .
C37 H37A 0.9500 .
C38 C39 1.382(2) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C40 C41 1.406(2) .
C40 C45 1.415(2) .
C41 C42 1.395(2) .
C41 C46 1.526(2) .
C42 C43 1.382(3) .
C42 H42A 0.9500 .
C43 C44 1.385(3) .
C43 H43A 0.9500 .
C44 C45 1.391(3) .
C44 H44A 0.9500 .
C45 C49 1.523(3) .
C46 C48 1.532(3) .
C46 C47 1.534(2) .
C46 H46A 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.532(2) .
C49 C51 1.535(3) .
C49 H49A 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
