#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:41:51 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707196.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_7707196
loop_
_publ_author_name
'Muthuramalingam, Sethuraman'
'Velusamy, Marappan'
'Mayilmurugan, Ramasamy'
_publ_section_title
;
 Fixation of atmospheric CO₂ as C1-feedstock by nickel(ii)
 complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7984
_journal_page_last               7994
_journal_paper_doi               10.1039/d0dt03887c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C27 H43 N7 Ni2 O4, 2(C24 H20 B), C2 H3 N [+ solvent]'
_chemical_formula_sum            'C77 H86 B2 N8 Ni2 O4'
_chemical_formula_weight         1326.57
_chemical_name_common
'(mu2-carbonatato)-acetonitrile-aqua-bis[1-methyl-4-(2-pyridin-2-ylmethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate hydrate'
_chemical_name_systematic
'(mu2-carbonatato)-acetonitrile-aqua-bis[1-methyl-4-(2-pyridin-2-ylmethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate hydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                92.908(3)
_cell_angle_beta                 106.598(3)
_cell_angle_gamma                113.393(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9721(5)
_cell_length_b                   14.2148(5)
_cell_length_c                   20.9208(7)
_cell_measurement_reflns_used    7339
_cell_measurement_temperature    291.3(2)
_cell_measurement_theta_max      27.1970
_cell_measurement_theta_min      3.4720
_cell_volume                     3590.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.3(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1279
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   23.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -      -20.3747  -99.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   45.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184  -57.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   51.00   84.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184   57.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   56.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184  -77.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
  5 omega   54.00   96.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184  178.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00   38.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184   57.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00  100.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184 -178.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00   82.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184  178.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega  -23.00   27.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184  -99.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00   72.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184   57.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   67.00   92.00   1.0000    1.6200
omega____ theta____ kappa____ phi______ frames
    -       22.7184   57.0000  120.0000 25

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.315
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         14089
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0494
_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)+(0.0390P)²+1.2535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10197
_reflns_number_total             14089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03887c2.cif
_cod_data_source_block           MU1a
_cod_depositor_comments
'Adding full bibliography for 7707193--7707196.cif.'
_cod_original_cell_volume        3590.4(2)
_cod_database_code               7707196
_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   0.934
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ni2 Ni 1.04048(3) 0.50352(3) 0.38506(2) 0.03311(10) Uani 1 1 d . . . . .
Ni1 Ni 0.70474(3) 0.26889(3) 0.24939(2) 0.03822(10) Uani 1 1 d . . . . .
O1 O 0.87670(15) 0.38609(14) 0.30955(9) 0.0366(4) Uani 1 1 d . . . . .
O3 O 0.73938(15) 0.32252(14) 0.35014(9) 0.0382(4) Uani 1 1 d . . . . .
O2 O 0.90257(14) 0.45386(14) 0.41333(9) 0.0372(4) Uani 1 1 d . . . . .
O4 O 1.14149(16) 0.59527(16) 0.47660(10) 0.0591(6) Uani 1 1 d D . . . .
H4 H 1.1233(5) 0.5778(10) 0.51067(16) 0.098(10) Uiso 1 1 d D U . . .
H40 H 1.1986(4) 0.6522(4) 0.489(2) 0.098(10) Uiso 1 1 d D U . . .
C15 C 0.8381(2) 0.3870(2) 0.35855(14) 0.0332(6) Uani 1 1 d . . . . .
N5 N 1.07461(18) 0.37816(18) 0.40951(12) 0.0394(5) Uani 1 1 d . . . . .
N1 N 0.67942(19) 0.39291(18) 0.21494(12) 0.0424(6) Uani 1 1 d . . . . .
N7 N 1.0386(2) 0.63043(18) 0.33906(12) 0.0436(6) Uani 1 1 d . . . . .
N6 N 1.16303(19) 0.53281(18) 0.34186(12) 0.0404(5) Uani 1 1 d . . . . .
C47 C 0.7031(2) 0.6333(2) 0.41477(16) 0.0471(7) Uani 1 1 d . . . . .
H47 H 0.7732 0.6826 0.4183 0.057 Uiso 1 1 calc R U . . .
N2 N 0.7106(2) 0.2384(2) 0.15282(13) 0.0518(7) Uani 1 1 d . . . . .
C70 C 0.2553(3) 0.0475(2) 0.01422(15) 0.0479(7) Uani 1 1 d . . . . .
C38 C 0.7444(4) 1.0037(4) 0.5523(3) 0.1042(17) Uani 1 1 d . . . . .
H38 H 0.7866 1.0756 0.5643 0.125 Uiso 1 1 calc R U . . .
C52 C 0.3601(2) 0.2237(2) -0.03007(15) 0.0418(7) Uani 1 1 d . . . . .
N3 N 0.7429(2) 0.13990(19) 0.25427(14) 0.0521(7) Uani 1 1 d . . . . .
C28 C 0.7404(2) 0.8360(2) 0.36423(16) 0.0442(7) Uani 1 1 d . . . . .
C30 C 0.9410(3) 0.9238(3) 0.3879(2) 0.0620(9) Uani 1 1 d . . . . .
H30 H 1.0118 0.9547 0.4198 0.074 Uiso 1 1 calc R U . . .
C48 C 0.6907(3) 0.5353(3) 0.42714(18) 0.0550(8) Uani 1 1 d . . . . .
H48 H 0.7521 0.5207 0.4392 0.066 Uiso 1 1 calc R U . . .
C46 C 0.6162(2) 0.6619(2) 0.39727(17) 0.0460(7) Uani 1 1 d . . . . .
C17 C 0.9894(3) 0.5951(3) 0.26456(16) 0.0526(8) Uani 1 1 d . . . . .
H171 H 0.9768 0.6508 0.2441 0.063 Uiso 1 1 calc R U . . .
H172 H 0.9181 0.5359 0.2541 0.063 Uiso 1 1 calc R U . . .
C57 C 0.3813(3) 0.1719(3) -0.07890(17) 0.0577(9) Uani 1 1 d . . . . .
H57 H 0.3406 0.1000 -0.0920 0.069 Uiso 1 1 calc R U . . .
C71 C 0.3476(3) 0.0257(3) 0.02857(17) 0.0561(8) Uani 1 1 d . . . . .
H71 H 0.4133 0.0764 0.0265 0.067 Uiso 1 1 calc R U . . .
C75 C 0.1616(3) -0.0328(3) 0.01997(19) 0.0647(10) Uani 1 1 d . . . . .
H75 H 0.0980 -0.0224 0.0127 0.078 Uiso 1 1 calc R U . . .
C64 C 0.1472(3) 0.1469(3) -0.06489(17) 0.0508(8) Uani 1 1 d . . . . .
C26 C 1.0348(3) 0.2082(3) 0.43468(19) 0.0614(9) Uani 1 1 d . . . . .
H26 H 0.9929 0.1525 0.4513 0.074 Uiso 1 1 calc R U . . .
C53 C 0.4238(3) 0.3306(2) -0.01424(17) 0.0522(8) Uani 1 1 d . . . . .
H53 H 0.4134 0.3699 0.0178 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6808(3) 0.4732(2) 0.25180(17) 0.0519(8) Uani 1 1 d . . . . .
H12 H 0.6764 0.4677 0.2951 0.062 Uiso 1 1 calc R U . . .
C55 C 0.5203(3) 0.3271(3) -0.09126(19) 0.0600(9) Uani 1 1 d . . . . .
H55 H 0.5731 0.3611 -0.1112 0.072 Uiso 1 1 calc R U . . .
C65 C 0.0745(3) 0.0563(3) -0.11189(18) 0.0626(9) Uani 1 1 d . . . . .
H65 H 0.0847 -0.0041 -0.1072 0.075 Uiso 1 1 calc R U . . .
C54 C 0.5025(3) 0.3820(3) -0.04401(19) 0.0605(9) Uani 1 1 d . . . . .
H54 H 0.5431 0.4540 -0.0317 0.073 Uiso 1 1 calc R U . . .
C27 C 1.0172(3) 0.2964(2) 0.43319(16) 0.0500(8) Uani 1 1 d . . . . .
H27 H 0.9628 0.2995 0.4494 0.060 Uiso 1 1 calc R U . . .
N4 N 0.5371(2) 0.1778(2) 0.22919(14) 0.0547(7) Uani 1 1 d . . . . .
C18 C 1.0595(3) 0.5644(3) 0.23279(17) 0.0603(9) Uani 1 1 d . . . . .
H181 H 1.1199 0.6276 0.2310 0.072 Uiso 1 1 calc R U . . .
H182 H 1.0148 0.5290 0.1864 0.072 Uiso 1 1 calc R U . . .
C23 C 1.1549(2) 0.3745(2) 0.38835(16) 0.0462(7) Uani 1 1 d . . . . .
C49 C 0.5910(3) 0.4609(3) 0.4220(2) 0.0809(13) Uani 1 1 d . . . . .
H49 H 0.5825 0.3948 0.4301 0.097 Uiso 1 1 calc R U . . .
C14 C 0.3270(3) 0.0756(3) 0.2017(2) 0.0679(10) Uani 1 1 d . . . . .
H141 H 0.2901 0.1141 0.1776 0.102 Uiso 1 1 calc R U . . .
H142 H 0.3105 0.0657 0.2431 0.102 Uiso 1 1 calc R U . . .
H143 H 0.3020 0.0090 0.1740 0.102 Uiso 1 1 calc R U . . .
C20 C 1.1582(3) 0.7046(2) 0.35717(17) 0.0541(8) Uani 1 1 d . . . . .
H203 H 1.1828 0.7474 0.4014 0.065 Uiso 1 1 calc R U . . .
H204 H 1.1664 0.7504 0.3243 0.065 Uiso 1 1 calc R U . . .
C58 C 0.2635(3) 0.2218(2) 0.06856(16) 0.0479(7) Uani 1 1 d . . . . .
C63 C 0.3606(3) 0.2877(3) 0.12028(17) 0.0560(8) Uani 1 1 d . . . . .
H63 H 0.4275 0.3015 0.1135 0.067 Uiso 1 1 calc R U . . .
C29 C 0.8495(3) 0.8847(2) 0.40901(19) 0.0552(8) Uani 1 1 d . . . . .
H29 H 0.8612 0.8912 0.4554 0.066 Uiso 1 1 calc R U . . .
C32 C 0.8224(3) 0.8702(3) 0.2741(2) 0.0602(9) Uani 1 1 d . . . . .
H32 H 0.8121 0.8648 0.2279 0.072 Uiso 1 1 calc R U . . .
C22 C 1.2263(3) 0.4738(2) 0.37144(19) 0.0526(8) Uani 1 1 d . . . . .
H221 H 1.2864 0.5170 0.4123 0.063 Uiso 1 1 calc R U . . .
H222 H 1.2583 0.4575 0.3394 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7312(3) 0.8308(2) 0.29598(18) 0.0498(8) Uani 1 1 d . . . . .
H33 H 0.6609 0.7995 0.2635 0.060 Uiso 1 1 calc R U . . .
C19 C 1.1082(3) 0.4947(3) 0.26780(16) 0.0542(8) Uani 1 1 d . . . . .
H191 H 1.0497 0.4250 0.2597 0.065 Uiso 1 1 calc R U . . .
H192 H 1.1616 0.4905 0.2480 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6824(3) 0.3991(3) 0.15171(16) 0.0535(8) Uani 1 1 d . . . . .
C56 C 0.4592(3) 0.2215(3) -0.10873(19) 0.0639(10) Uani 1 1 d . . . . .
H56 H 0.4704 0.1829 -0.1408 0.077 Uiso 1 1 calc R U . . .
C11 C 0.6886(3) 0.5636(3) 0.2283(2) 0.0669(10) Uani 1 1 d . . . . .
H11 H 0.6887 0.6180 0.2550 0.080 Uiso 1 1 calc R U . . .
C21 C 1.2321(2) 0.6467(2) 0.35856(17) 0.0473(7) Uani 1 1 d . . . . .
H211 H 1.2702 0.6675 0.3259 0.057 Uiso 1 1 calc R U . . .
H212 H 1.2872 0.6652 0.4033 0.057 Uiso 1 1 calc R U . . .
C40 C 0.5245(3) 0.7862(3) 0.33656(17) 0.0489(8) Uani 1 1 d . . . . .
C24 C 1.1760(3) 0.2875(3) 0.3875(2) 0.0621(9) Uani 1 1 d . . . . .
H24 H 1.2305 0.2856 0.3711 0.075 Uiso 1 1 calc R U . . .
C69 C 0.1268(3) 0.2344(3) -0.07594(19) 0.0668(10) Uani 1 1 d . . . . .
H69 H 0.1738 0.2976 -0.0463 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6933(3) 0.4889(3) 0.1263(2) 0.0717(11) Uani 1 1 d . . . . .
H9 H 0.6989 0.4935 0.0832 0.086 Uiso 1 1 calc R U . . .
C13 C 0.4445(3) 0.1329(3) 0.21739(16) 0.0499(8) Uani 1 1 d . . . . .
C31 C 0.9272(3) 0.9170(3) 0.3204(2) 0.0648(10) Uani 1 1 d . . . . .
H31 H 0.9882 0.9438 0.3059 0.078 Uiso 1 1 calc R U . . .
C50 C 0.5028(4) 0.4845(3) 0.4045(4) 0.137(3) Uani 1 1 d . . . . .
H50 H 0.4329 0.4341 0.4005 0.164 Uiso 1 1 calc R U . . .
C72 C 0.3464(4) -0.0674(3) 0.04576(19) 0.0708(11) Uani 1 1 d . . . . .
H72 H 0.4102 -0.0779 0.0552 0.085 Uiso 1 1 calc R U . . .
C34 C 0.6596(3) 0.8439(3) 0.46677(18) 0.0530(8) Uani 1 1 d . . . . .
C45 C 0.4917(3) 0.8646(3) 0.3465(2) 0.0688(11) Uani 1 1 d . . . . .
H45 H 0.5300 0.9129 0.3869 0.083 Uiso 1 1 calc R U . . .
C66 C -0.0137(3) 0.0528(4) -0.1661(2) 0.0798(12) Uani 1 1 d . . . . .
H66 H -0.0610 -0.0096 -0.1964 0.096 Uiso 1 1 calc R U . . .
C16 C 0.9780(3) 0.6809(3) 0.3630(2) 0.0683(10) Uani 1 1 d . . . . .
H161 H 0.9830 0.7405 0.3421 0.103 Uiso 1 1 calc R U . . .
H162 H 1.0097 0.7029 0.4114 0.103 Uiso 1 1 calc R U . . .
H163 H 0.9017 0.6323 0.3511 0.103 Uiso 1 1 calc R U . . .
C62 C 0.3638(4) 0.3340(3) 0.1813(2) 0.0746(11) Uani 1 1 d . . . . .
H62 H 0.4309 0.3787 0.2138 0.090 Uiso 1 1 calc R U . . .
C60 C 0.1686(4) 0.2466(4) 0.1445(2) 0.0905(14) Uani 1 1 d . . . . .
H60 H 0.1023 0.2305 0.1526 0.109 Uiso 1 1 calc R U . . .
C73 C 0.2509(4) -0.1443(3) 0.0489(2) 0.0802(12) Uani 1 1 d . . . . .
H73 H 0.2491 -0.2074 0.0598 0.096 Uiso 1 1 calc R U . . .
C7 C 0.6632(3) 0.2988(3) 0.10985(18) 0.0698(10) Uani 1 1 d . . . . .
H701 H 0.5844 0.2570 0.0877 0.084 Uiso 1 1 calc R U . . .
H702 H 0.6970 0.3154 0.0749 0.084 Uiso 1 1 calc R U . . .
C1 C 0.7294(3) 0.0917(3) 0.3142(2) 0.0725(11) Uani 1 1 d . . . . .
H101 H 0.6555 0.0727 0.3144 0.109 Uiso 1 1 calc R U . . .
H102 H 0.7813 0.1407 0.3549 0.109 Uiso 1 1 calc R U . . .
H103 H 0.7426 0.0305 0.3120 0.109 Uiso 1 1 calc R U . . .
C59 C 0.1670(3) 0.2029(3) 0.0835(2) 0.0691(10) Uani 1 1 d . . . . .
H59 H 0.0992 0.1593 0.0512 0.083 Uiso 1 1 calc R U . . .
C74 C 0.1585(4) -0.1268(3) 0.0358(2) 0.0825(13) Uani 1 1 d . . . . .
H74 H 0.0931 -0.1784 0.0376 0.099 Uiso 1 1 calc R U . . .
C25 C 1.1151(3) 0.2036(3) 0.4114(2) 0.0694(11) Uani 1 1 d . . . . .
H25 H 1.1283 0.1444 0.4116 0.083 Uiso 1 1 calc R U . . .
C3 C 0.8747(3) 0.1979(3) 0.1902(2) 0.0773(12) Uani 1 1 d . . . . .
H301 H 0.8424 0.1336 0.1575 0.093 Uiso 1 1 calc R U . . .
H302 H 0.9536 0.2295 0.1980 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6641(3) 0.0648(3) 0.19084(19) 0.0663(10) Uani 1 1 d . . . . .
H501 H 0.5938 0.0257 0.1972 0.080 Uiso 1 1 calc R U . . .
H502 H 0.6924 0.0158 0.1807 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8278(3) 0.2705(3) 0.15852(18) 0.0622(9) Uani 1 1 d . . . . .
H401 H 0.8718 0.3402 0.1856 0.075 Uiso 1 1 calc R U . . .
H402 H 0.8340 0.2734 0.1136 0.075 Uiso 1 1 calc R U . . .
C2 C 0.8574(3) 0.1707(3) 0.2557(2) 0.0647(10) Uani 1 1 d . . . . .
H201 H 0.8775 0.1139 0.2660 0.078 Uiso 1 1 calc R U . . .
H202 H 0.9064 0.2305 0.2920 0.078 Uiso 1 1 calc R U . . .
C42 C 0.3744(3) 0.7272(4) 0.2275(2) 0.0885(14) Uani 1 1 d . . . . .
H42 H 0.3344 0.6793 0.1869 0.106 Uiso 1 1 calc R U . . .
C35 C 0.6222(3) 0.7933(3) 0.5164(2) 0.0717(11) Uani 1 1 d . . . . .
H35 H 0.5801 0.7214 0.5056 0.086 Uiso 1 1 calc R U . . .
B1 B 0.6340(3) 0.7820(3) 0.39080(19) 0.0452(8) Uani 1 1 d . . . . .
B2 B 0.2575(3) 0.1598(3) -0.00224(18) 0.0448(8) Uani 1 1 d . . . . .
C43 C 0.3488(4) 0.8074(4) 0.2406(3) 0.0863(14) Uani 1 1 d . . . . .
H43 H 0.2920 0.8154 0.2087 0.104 Uiso 1 1 calc R U . . .
C10 C 0.6961(3) 0.5716(3) 0.1649(2) 0.0790(12) Uani 1 1 d . . . . .
H10 H 0.7030 0.6324 0.1481 0.095 Uiso 1 1 calc R U . . .
C39 C 0.7202(3) 0.9516(3) 0.4875(2) 0.0752(11) Uani 1 1 d . . . . .
H39 H 0.7457 0.9905 0.4565 0.090 Uiso 1 1 calc R U . . .
C51 C 0.5166(3) 0.5833(3) 0.3928(3) 0.107(2) Uani 1 1 d . . . . .
H51 H 0.4547 0.5970 0.3811 0.128 Uiso 1 1 calc R U . . .
C41 C 0.4624(3) 0.7173(3) 0.2761(2) 0.0724(11) Uani 1 1 d . . . . .
H41 H 0.4788 0.6618 0.2668 0.087 Uiso 1 1 calc R U . . .
C68 C 0.0387(4) 0.2300(4) -0.1297(2) 0.0858(14) Uani 1 1 d . . . . .
H68 H 0.0272 0.2897 -0.1350 0.103 Uiso 1 1 calc R U . . .
C6 C 0.6460(3) 0.1218(3) 0.13011(19) 0.0726(11) Uani 1 1 d . . . . .
H601 H 0.6695 0.0983 0.0955 0.087 Uiso 1 1 calc R U . . .
H602 H 0.5679 0.1045 0.1103 0.087 Uiso 1 1 calc R U . . .
C67 C -0.0314(4) 0.1392(5) -0.1751(2) 0.0903(15) Uani 1 1 d . . . . .
H67 H -0.0899 0.1366 -0.2114 0.108 Uiso 1 1 calc R U . . .
C61 C 0.2650(4) 0.3123(4) 0.1927(2) 0.0901(14) Uani 1 1 d . . . . .
H61 H 0.2648 0.3426 0.2331 0.108 Uiso 1 1 calc R U . . .
C36 C 0.6441(5) 0.8436(5) 0.5804(3) 0.1035(17) Uani 1 1 d . . . . .
H36 H 0.6166 0.8057 0.6112 0.124 Uiso 1 1 calc R U . . .
C44 C 0.4062(4) 0.8751(4) 0.3001(3) 0.0874(14) Uani 1 1 d . . . . .
H44 H 0.3878 0.9291 0.3098 0.105 Uiso 1 1 calc R U . . .
C37 C 0.7050(6) 0.9474(6) 0.5986(3) 0.119(2) Uani 1 1 d . . . . .
H37 H 0.7207 0.9811 0.6421 0.142 Uiso 1 1 calc R U . . .
N8 N 0.1125(7) 0.5300(7) -0.0432(4) 0.211(2) Uani 1 1 d . . . . .
C81 C 0.1302(9) 0.4949(8) 0.0064(6) 0.211(2) Uani 1 1 d . . . . .
C82 C 0.1337(8) 0.4456(7) 0.0609(5) 0.211(2) Uani 1 1 d . . . . .
H821 H 0.0788 0.4468 0.0795 0.317 Uiso 1 1 calc R U . . .
H822 H 0.2056 0.4808 0.0949 0.317 Uiso 1 1 calc R U . . .
H823 H 0.1193 0.3746 0.0466 0.317 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'
B B 0.0013 0.0007 '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'
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
O4 Ni2 O2 93.73(8) . . ?
O4 Ni2 N6 96.08(9) . . ?
O2 Ni2 N6 169.94(9) . . ?
O4 Ni2 N5 93.38(9) . . ?
O2 Ni2 N5 94.27(8) . . ?
N6 Ni2 N5 82.96(9) . . ?
O4 Ni2 N7 93.16(9) . . ?
O2 Ni2 N7 104.00(8) . . ?
N6 Ni2 N7 77.70(9) . . ?
N5 Ni2 N7 160.13(10) . . ?
O4 Ni2 O1 154.71(7) . . ?
O2 Ni2 O1 61.04(7) . . ?
N6 Ni2 O1 109.07(8) . . ?
N5 Ni2 O1 87.29(8) . . ?
N7 Ni2 O1 94.68(8) . . ?
O4 Ni2 C15 124.02(9) . . ?
O2 Ni2 C15 30.49(8) . . ?
N6 Ni2 C15 139.50(9) . . ?
N5 Ni2 C15 88.76(8) . . ?
N7 Ni2 C15 102.98(9) . . ?
O1 Ni2 C15 30.69(7) . . ?
O3 Ni1 N1 95.79(8) . . ?
O3 Ni1 N2 165.91(9) . . ?
N1 Ni1 N2 82.96(10) . . ?
O3 Ni1 N4 95.80(9) . . ?
N1 Ni1 N4 93.05(10) . . ?
N2 Ni1 N4 98.28(11) . . ?
O3 Ni1 N3 101.71(9) . . ?
N1 Ni1 N3 160.68(11) . . ?
N2 Ni1 N3 78.07(11) . . ?
N4 Ni1 N3 93.26(10) . . ?
O3 Ni1 O1 61.55(7) . . ?
N1 Ni1 O1 86.24(8) . . ?
N2 Ni1 O1 104.37(9) . . ?
N4 Ni1 O1 157.07(9) . . ?
N3 Ni1 O1 94.89(8) . . ?
O3 Ni1 C15 30.59(8) . . ?
N1 Ni1 C15 89.34(9) . . ?
N2 Ni1 C15 135.37(10) . . ?
N4 Ni1 C15 126.08(10) . . ?
N3 Ni1 C15 101.57(9) . . ?
O1 Ni1 C15 31.07(7) . . ?
C15 O1 Ni1 85.28(15) . . ?
C15 O1 Ni2 85.35(16) . . ?
Ni1 O1 Ni2 170.60(9) . . ?
C15 O3 Ni1 94.05(16) . . ?
C15 O2 Ni2 95.67(16) . . ?
Ni2 O4 H4 117.4(5) . . ?
Ni2 O4 H40 134(3) . . ?
H4 O4 H40 109(3) . . ?
O3 C15 O2 123.9(2) . . ?
O3 C15 O1 118.7(2) . . ?
O2 C15 O1 117.4(2) . . ?
O3 C15 Ni1 55.36(13) . . ?
O2 C15 Ni1 174.58(17) . . ?
O1 C15 Ni1 63.65(14) . . ?
O3 C15 Ni2 173.48(18) . . ?
O2 C15 Ni2 53.84(13) . . ?
O1 C15 Ni2 63.96(14) . . ?
Ni1 C15 Ni2 127.60(11) . . ?
C27 N5 C23 118.2(2) . . ?
C27 N5 Ni2 128.4(2) . . ?
C23 N5 Ni2 112.57(18) . . ?
C12 N1 C8 118.9(3) . . ?
C12 N1 Ni1 126.9(2) . . ?
C8 N1 Ni1 112.9(2) . . ?
C16 N7 C17 109.8(3) . . ?
C16 N7 C20 110.6(3) . . ?
C17 N7 C20 109.4(2) . . ?
C16 N7 Ni2 113.1(2) . . ?
C17 N7 Ni2 109.20(18) . . ?
C20 N7 Ni2 104.53(16) . . ?
C21 N6 C19 111.9(2) . . ?
C21 N6 C22 112.3(2) . . ?
C19 N6 C22 110.6(2) . . ?
C21 N6 Ni2 107.01(17) . . ?
C19 N6 Ni2 107.61(18) . . ?
C22 N6 Ni2 107.12(17) . . ?
C48 C47 C46 123.4(3) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C7 N2 C4 110.9(3) . . ?
C7 N2 C6 114.0(3) . . ?
C4 N2 C6 110.3(3) . . ?
C7 N2 Ni1 108.2(2) . . ?
C4 N2 Ni1 108.07(19) . . ?
C6 N2 Ni1 105.1(2) . . ?
C75 C70 C71 113.8(3) . . ?
C75 C70 B2 122.2(3) . . ?
C71 C70 B2 123.9(3) . . ?
C37 C38 C39 119.2(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C53 C52 C57 114.2(3) . . ?
C53 C52 B2 125.3(3) . . ?
C57 C52 B2 120.2(3) . . ?
C2 N3 C1 108.6(3) . . ?
C2 N3 C5 110.2(3) . . ?
C1 N3 C5 110.2(3) . . ?
C2 N3 Ni1 110.32(19) . . ?
C1 N3 Ni1 113.2(2) . . ?
C5 N3 Ni1 104.38(19) . . ?
C33 C28 C29 114.1(3) . . ?
C33 C28 B1 123.5(3) . . ?
C29 C28 B1 122.2(3) . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C51 C46 C47 113.5(3) . . ?
C51 C46 B1 123.3(3) . . ?
C47 C46 B1 122.9(3) . . ?
N7 C17 C18 114.1(3) . . ?
N7 C17 H171 108.7 . . ?
C18 C17 H171 108.7 . . ?
N7 C17 H172 108.7 . . ?
C18 C17 H172 108.7 . . ?
H171 C17 H172 107.6 . . ?
C56 C57 C52 123.5(3) . . ?
C56 C57 H57 118.2 . . ?
C52 C57 H57 118.2 . . ?
C72 C71 C70 123.4(3) . . ?
C72 C71 H71 118.3 . . ?
C70 C71 H71 118.3 . . ?
C74 C75 C70 123.5(4) . . ?
C74 C75 H75 118.3 . . ?
C70 C75 H75 118.3 . . ?
C65 C64 C69 115.4(3) . . ?
C65 C64 B2 125.2(3) . . ?
C69 C64 B2 119.2(3) . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C52 C53 C54 123.1(3) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
N1 C12 C11 122.6(3) . . ?
N1 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C54 C55 C56 118.8(3) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C64 C65 C66 122.0(4) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
N5 C27 C26 122.9(3) . . ?
N5 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C13 N4 Ni1 176.1(3) . . ?
C17 C18 C19 116.6(3) . . ?
C17 C18 H181 108.2 . . ?
C19 C18 H181 108.2 . . ?
C17 C18 H182 108.2 . . ?
C19 C18 H182 108.2 . . ?
H181 C18 H182 107.3 . . ?
N5 C23 C24 121.9(3) . . ?
N5 C23 C22 115.6(2) . . ?
C24 C23 C22 122.4(3) . . ?
C48 C49 C50 118.4(3) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C13 C14 H141 109.5 . . ?
C13 C14 H142 109.5 . . ?
H141 C14 H142 109.5 . . ?
C13 C14 H143 109.5 . . ?
H141 C14 H143 109.5 . . ?
H142 C14 H143 109.5 . . ?
N7 C20 C21 112.0(2) . . ?
N7 C20 H203 109.2 . . ?
C21 C20 H203 109.2 . . ?
N7 C20 H204 109.2 . . ?
C21 C20 H204 109.2 . . ?
H203 C20 H204 107.9 . . ?
C63 C58 C59 114.3(3) . . ?
C63 C58 B2 125.1(3) . . ?
C59 C58 B2 120.4(3) . . ?
C62 C63 C58 124.1(3) . . ?
C62 C63 H63 117.9 . . ?
C58 C63 H63 117.9 . . ?
C30 C29 C28 123.5(4) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
N6 C22 C23 112.0(2) . . ?
N6 C22 H221 109.2 . . ?
C23 C22 H221 109.2 . . ?
N6 C22 H222 109.2 . . ?
C23 C22 H222 109.2 . . ?
H221 C22 H222 107.9 . . ?
C28 C33 C32 123.0(3) . . ?
C28 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
N6 C19 C18 112.9(3) . . ?
N6 C19 H191 109.0 . . ?
C18 C19 H191 109.0 . . ?
N6 C19 H192 109.0 . . ?
C18 C19 H192 109.0 . . ?
H191 C19 H192 107.8 . . ?
N1 C8 C9 120.9(3) . . ?
N1 C8 C7 115.3(3) . . ?
C9 C8 C7 123.6(3) . . ?
C55 C56 C57 120.1(3) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N6 C21 C20 109.7(2) . . ?
N6 C21 H211 109.7 . . ?
C20 C21 H211 109.7 . . ?
N6 C21 H212 109.7 . . ?
C20 C21 H212 109.7 . . ?
H211 C21 H212 108.2 . . ?
C41 C40 C45 114.3(3) . . ?
C41 C40 B1 123.3(3) . . ?
C45 C40 B1 122.3(3) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C68 C69 C64 122.1(4) . . ?
C68 C69 H69 118.9 . . ?
C64 C69 H69 118.9 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N4 C13 C14 179.4(4) . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C73 C72 C71 119.9(4) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C39 C34 C35 113.8(4) . . ?
C39 C34 B1 123.1(3) . . ?
C35 C34 B1 123.1(3) . . ?
C44 C45 C40 123.9(4) . . ?
C44 C45 H45 118.0 . . ?
C40 C45 H45 118.0 . . ?
C67 C66 C65 121.0(4) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
N7 C16 H161 109.5 . . ?
N7 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
N7 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C61 C62 C63 118.6(4) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C61 C60 C59 121.2(4) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C74 C73 C72 119.0(4) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 H73 120.5 . . ?
N2 C7 C8 111.0(3) . . ?
N2 C7 H701 109.4 . . ?
C8 C7 H701 109.4 . . ?
N2 C7 H702 109.4 . . ?
C8 C7 H702 109.4 . . ?
H701 C7 H702 108.0 . . ?
N3 C1 H101 109.5 . . ?
N3 C1 H102 109.5 . . ?
H101 C1 H102 109.5 . . ?
N3 C1 H103 109.5 . . ?
H101 C1 H103 109.5 . . ?
H102 C1 H103 109.5 . . ?
C60 C59 C58 122.5(4) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C73 C74 C75 120.3(4) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 H301 108.1 . . ?
C4 C3 H301 108.1 . . ?
C2 C3 H302 108.1 . . ?
C4 C3 H302 108.1 . . ?
H301 C3 H302 107.3 . . ?
N3 C5 C6 111.3(3) . . ?
N3 C5 H501 109.4 . . ?
C6 C5 H501 109.4 . . ?
N3 C5 H502 109.4 . . ?
C6 C5 H502 109.4 . . ?
H501 C5 H502 108.0 . . ?
N2 C4 C3 113.5(3) . . ?
N2 C4 H401 108.9 . . ?
C3 C4 H401 108.9 . . ?
N2 C4 H402 108.9 . . ?
C3 C4 H402 108.9 . . ?
H401 C4 H402 107.7 . . ?
N3 C2 C3 113.5(3) . . ?
N3 C2 H201 108.9 . . ?
C3 C2 H201 108.9 . . ?
N3 C2 H202 108.9 . . ?
C3 C2 H202 108.9 . . ?
H201 C2 H202 107.7 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C36 C35 C34 123.8(5) . . ?
C36 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
C46 B1 C34 107.6(3) . . ?
C46 B1 C28 107.7(2) . . ?
C34 B1 C28 110.7(3) . . ?
C46 B1 C40 112.2(3) . . ?
C34 B1 C40 109.6(2) . . ?
C28 B1 C40 108.9(3) . . ?
C70 B2 C58 105.6(2) . . ?
C70 B2 C52 111.3(2) . . ?
C58 B2 C52 114.1(3) . . ?
C70 B2 C64 112.9(3) . . ?
C58 B2 C64 110.0(2) . . ?
C52 B2 C64 103.1(2) . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C38 C39 C34 123.2(4) . . ?
C38 C39 H39 118.4 . . ?
C34 C39 H39 118.4 . . ?
C46 C51 C50 123.8(3) . . ?
C46 C51 H51 118.1 . . ?
C50 C51 H51 118.1 . . ?
C40 C41 C42 122.6(4) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C67 C68 C69 120.9(4) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
N2 C6 C5 110.9(3) . . ?
N2 C6 H601 109.5 . . ?
C5 C6 H601 109.5 . . ?
N2 C6 H602 109.5 . . ?
C5 C6 H602 109.5 . . ?
H601 C6 H602 108.0 . . ?
C66 C67 C68 118.6(4) . . ?
C66 C67 H67 120.7 . . ?
C68 C67 H67 120.7 . . ?
C60 C61 C62 119.3(4) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C36 C37 C38 119.6(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
N8 C81 C82 171.3(13) . . ?
C81 C82 H821 109.5 . . ?
C81 C82 H822 109.5 . . ?
H821 C82 H822 109.5 . . ?
C81 C82 H823 109.5 . . ?
H821 C82 H823 109.5 . . ?
H822 C82 H823 109.5 . . ?
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
Ni2 O4 2.0251(19) . ?
Ni2 O2 2.0431(18) . ?
Ni2 N6 2.069(2) . ?
Ni2 N5 2.072(2) . ?
Ni2 N7 2.093(2) . ?
Ni2 O1 2.2699(19) . ?
Ni2 C15 2.518(3) . ?
Ni1 O3 2.0539(19) . ?
Ni1 N1 2.057(2) . ?
Ni1 N2 2.076(3) . ?
Ni1 N4 2.076(3) . ?
Ni1 N3 2.103(2) . ?
Ni1 O1 2.2391(19) . ?
Ni1 C15 2.490(3) . ?
O1 C15 1.289(3) . ?
O3 C15 1.270(3) . ?
O2 C15 1.284(3) . ?
O4 H4 0.84 . ?
O4 H40 0.84 . ?
N5 C27 1.336(4) . ?
N5 C23 1.336(4) . ?
N1 C12 1.334(4) . ?
N1 C8 1.341(4) . ?
N7 C16 1.475(4) . ?
N7 C17 1.479(4) . ?
N7 C20 1.498(4) . ?
N6 C21 1.478(4) . ?
N6 C19 1.479(4) . ?
N6 C22 1.482(4) . ?
C47 C48 1.381(4) . ?
C47 C46 1.388(4) . ?
C47 H47 0.9300 . ?
N2 C7 1.473(4) . ?
N2 C4 1.482(4) . ?
N2 C6 1.508(4) . ?
C70 C75 1.396(4) . ?
C70 C71 1.398(4) . ?
C70 B2 1.640(5) . ?
C38 C37 1.385(8) . ?
C38 C39 1.392(6) . ?
C38 H38 0.9300 . ?
C52 C53 1.385(4) . ?
C52 C57 1.394(4) . ?
C52 B2 1.648(4) . ?
N3 C2 1.472(4) . ?
N3 C1 1.481(4) . ?
N3 C5 1.484(4) . ?
C28 C33 1.392(4) . ?
C28 C29 1.400(4) . ?
C28 B1 1.648(5) . ?
C30 C31 1.362(5) . ?
C30 C29 1.387(5) . ?
C30 H30 0.9300 . ?
C48 C49 1.343(5) . ?
C48 H48 0.9300 . ?
C46 C51 1.369(5) . ?
C46 B1 1.643(4) . ?
C17 C18 1.508(5) . ?
C17 H171 0.9700 . ?
C17 H172 0.9700 . ?
C57 C56 1.377(5) . ?
C57 H57 0.9300 . ?
C71 C72 1.384(5) . ?
C71 H71 0.9300 . ?
C75 C74 1.379(5) . ?
C75 H75 0.9300 . ?
C64 C65 1.386(5) . ?
C64 C69 1.398(5) . ?
C64 B2 1.651(5) . ?
C26 C25 1.366(5) . ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C53 C54 1.389(4) . ?
C53 H53 0.9300 . ?
C12 C11 1.374(4) . ?
C12 H12 0.9300 . ?
C55 C54 1.365(5) . ?
C55 C56 1.366(5) . ?
C55 H55 0.9300 . ?
C65 C66 1.398(5) . ?
C65 H65 0.9300 . ?
C54 H54 0.9300 . ?
C27 H27 0.9300 . ?
N4 C13 1.135(4) . ?
C18 C19 1.517(4) . ?
C18 H181 0.9700 . ?
C18 H182 0.9700 . ?
C23 C24 1.381(4) . ?
C23 C22 1.498(4) . ?
C49 C50 1.361(5) . ?
C49 H49 0.9300 . ?
C14 C13 1.439(5) . ?
C14 H141 0.9600 . ?
C14 H142 0.9600 . ?
C14 H143 0.9600 . ?
C20 C21 1.549(4) . ?
C20 H203 0.9700 . ?
C20 H204 0.9700 . ?
C58 C63 1.392(4) . ?
C58 C59 1.397(4) . ?
C58 B2 1.648(5) . ?
C63 C62 1.386(5) . ?
C63 H63 0.9300 . ?
C29 H29 0.9300 . ?
C32 C31 1.369(5) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9300 . ?
C22 H221 0.9700 . ?
C22 H222 0.9700 . ?
C33 H33 0.9300 . ?
C19 H191 0.9700 . ?
C19 H192 0.9700 . ?
C8 C9 1.376(5) . ?
C8 C7 1.520(5) . ?
C56 H56 0.9300 . ?
C11 C10 1.368(6) . ?
C11 H11 0.9300 . ?
C21 H211 0.9700 . ?
C21 H212 0.9700 . ?
C40 C41 1.372(5) . ?
C40 C45 1.390(4) . ?
C40 B1 1.650(4) . ?
C24 C25 1.376(5) . ?
C24 H24 0.9300 . ?
C69 C68 1.387(5) . ?
C69 H69 0.9300 . ?
C9 C10 1.373(6) . ?
C9 H9 0.9300 . ?
C31 H31 0.9300 . ?
C50 C51 1.384(5) . ?
C50 H50 0.9300 . ?
C72 C73 1.370(6) . ?
C72 H72 0.9300 . ?
C34 C39 1.393(5) . ?
C34 C35 1.399(5) . ?
C34 B1 1.648(5) . ?
C45 C44 1.374(5) . ?
C45 H45 0.9300 . ?
C66 C67 1.357(6) . ?
C66 H66 0.9300 . ?
C16 H161 0.9600 . ?
C16 H162 0.9600 . ?
C16 H163 0.9600 . ?
C62 C61 1.385(6) . ?
C62 H62 0.9300 . ?
C60 C61 1.354(6) . ?
C60 C59 1.380(5) . ?
C60 H60 0.9300 . ?
C73 C74 1.365(6) . ?
C73 H73 0.9300 . ?
C7 H701 0.9700 . ?
C7 H702 0.9700 . ?
C1 H101 0.9600 . ?
C1 H102 0.9600 . ?
C1 H103 0.9600 . ?
C59 H59 0.9300 . ?
C74 H74 0.9300 . ?
C25 H25 0.9300 . ?
C3 C2 1.502(5) . ?
C3 C4 1.514(5) . ?
C3 H301 0.9700 . ?
C3 H302 0.9700 . ?
C5 C6 1.555(5) . ?
C5 H501 0.9700 . ?
C5 H502 0.9700 . ?
C4 H401 0.9700 . ?
C4 H402 0.9700 . ?
C2 H201 0.9700 . ?
C2 H202 0.9700 . ?
C42 C43 1.360(6) . ?
C42 C41 1.416(5) . ?
C42 H42 0.9300 . ?
C35 C36 1.375(6) . ?
C35 H35 0.9300 . ?
C43 C44 1.346(6) . ?
C43 H43 0.9300 . ?
C10 H10 0.9300 . ?
C39 H39 0.9300 . ?
C51 H51 0.9300 . ?
C41 H41 0.9300 . ?
C68 C67 1.367(7) . ?
C68 H68 0.9300 . ?
C6 H601 0.9700 . ?
C6 H602 0.9700 . ?
C67 H67 0.9300 . ?
C61 H61 0.9300 . ?
C36 C37 1.344(8) . ?
C36 H36 0.9300 . ?
C44 H44 0.9300 . ?
C37 H37 0.9300 . ?
N8 C81 1.180(10) . ?
C81 C82 1.367(11) . ?
C82 H821 0.9600 . ?
C82 H822 0.9600 . ?
C82 H823 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O2 0.84 1.770(3) 2.608(3) 175.0(7) 2_766
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
Ni1 O3 C15 O2 173.5(2) . . . . ?
Ni1 O3 C15 O1 -6.5(2) . . . . ?
Ni2 O2 C15 O3 172.5(2) . . . . ?
Ni2 O2 C15 O1 -7.4(2) . . . . ?
Ni1 O1 C15 O3 6.0(2) . . . . ?
Ni2 O1 C15 O3 -173.3(2) . . . . ?
Ni1 O1 C15 O2 -174.0(2) . . . . ?
Ni2 O1 C15 O2 6.7(2) . . . . ?
Ni2 O1 C15 Ni1 -179.27(7) . . . . ?
Ni1 O1 C15 Ni2 179.27(7) . . . . ?
C46 C47 C48 C49 0.7(6) . . . . ?
C48 C47 C46 C51 -0.6(5) . . . . ?
C48 C47 C46 B1 173.1(3) . . . . ?
C16 N7 C17 C18 167.1(3) . . . . ?
C20 N7 C17 C18 45.4(3) . . . . ?
Ni2 N7 C17 C18 -68.4(3) . . . . ?
C53 C52 C57 C56 0.6(5) . . . . ?
B2 C52 C57 C56 174.4(3) . . . . ?
C75 C70 C71 C72 1.1(5) . . . . ?
B2 C70 C71 C72 176.6(3) . . . . ?
C71 C70 C75 C74 -2.3(5) . . . . ?
B2 C70 C75 C74 -177.9(3) . . . . ?
C57 C52 C53 C54 -0.4(5) . . . . ?
B2 C52 C53 C54 -173.7(3) . . . . ?
C8 N1 C12 C11 -2.0(5) . . . . ?
Ni1 N1 C12 C11 164.5(2) . . . . ?
C69 C64 C65 C66 -0.7(5) . . . . ?
B2 C64 C65 C66 -176.1(3) . . . . ?
C56 C55 C54 C53 0.3(6) . . . . ?
C52 C53 C54 C55 -0.1(6) . . . . ?
C23 N5 C27 C26 -2.1(5) . . . . ?
Ni2 N5 C27 C26 166.4(2) . . . . ?
C25 C26 C27 N5 0.4(5) . . . . ?
N7 C17 C18 C19 46.1(4) . . . . ?
C27 N5 C23 C24 3.0(5) . . . . ?
Ni2 N5 C23 C24 -167.2(3) . . . . ?
C27 N5 C23 C22 -171.9(3) . . . . ?
Ni2 N5 C23 C22 17.8(3) . . . . ?
C47 C48 C49 C50 -0.3(7) . . . . ?
C16 N7 C20 C21 158.2(3) . . . . ?
C17 N7 C20 C21 -80.7(3) . . . . ?
Ni2 N7 C20 C21 36.2(3) . . . . ?
C59 C58 C63 C62 -1.6(5) . . . . ?
B2 C58 C63 C62 -175.8(3) . . . . ?
C31 C30 C29 C28 0.8(5) . . . . ?
C33 C28 C29 C30 -0.5(4) . . . . ?
B1 C28 C29 C30 174.9(3) . . . . ?
C21 N6 C22 C23 149.0(3) . . . . ?
C19 N6 C22 C23 -85.2(3) . . . . ?
Ni2 N6 C22 C23 31.8(3) . . . . ?
N5 C23 C22 N6 -34.3(4) . . . . ?
C24 C23 C22 N6 150.8(3) . . . . ?
C29 C28 C33 C32 0.1(4) . . . . ?
B1 C28 C33 C32 -175.2(3) . . . . ?
C31 C32 C33 C28 -0.1(5) . . . . ?
C21 N6 C19 C18 -43.7(3) . . . . ?
C22 N6 C19 C18 -169.7(3) . . . . ?
Ni2 N6 C19 C18 73.6(3) . . . . ?
C17 C18 C19 N6 -48.6(4) . . . . ?
C12 N1 C8 C9 3.9(4) . . . . ?
Ni1 N1 C8 C9 -164.5(3) . . . . ?
C12 N1 C8 C7 -171.3(3) . . . . ?
Ni1 N1 C8 C7 20.4(3) . . . . ?
C54 C55 C56 C57 0.0(6) . . . . ?
C52 C57 C56 C55 -0.5(6) . . . . ?
N1 C12 C11 C10 -0.6(5) . . . . ?
C19 N6 C21 C20 81.1(3) . . . . ?
C22 N6 C21 C20 -153.8(3) . . . . ?
Ni2 N6 C21 C20 -36.6(3) . . . . ?
N7 C20 C21 N6 -0.4(4) . . . . ?
N5 C23 C24 C25 -2.3(5) . . . . ?
C22 C23 C24 C25 172.3(4) . . . . ?
C65 C64 C69 C68 1.0(5) . . . . ?
B2 C64 C69 C68 176.7(3) . . . . ?
N1 C8 C9 C10 -3.1(5) . . . . ?
C7 C8 C9 C10 171.6(4) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C33 C32 C31 C30 0.4(5) . . . . ?
C48 C49 C50 C51 -0.2(9) . . . . ?
C70 C71 C72 C73 0.5(6) . . . . ?
C41 C40 C45 C44 -1.1(5) . . . . ?
B1 C40 C45 C44 174.9(3) . . . . ?
C64 C65 C66 C67 0.4(6) . . . . ?
C58 C63 C62 C61 1.4(6) . . . . ?
C71 C72 C73 C74 -0.9(6) . . . . ?
C4 N2 C7 C8 -88.3(3) . . . . ?
C6 N2 C7 C8 146.5(3) . . . . ?
Ni1 N2 C7 C8 30.0(4) . . . . ?
N1 C8 C7 N2 -34.6(4) . . . . ?
C9 C8 C7 N2 150.4(3) . . . . ?
C61 C60 C59 C58 1.4(7) . . . . ?
C63 C58 C59 C60 0.2(5) . . . . ?
B2 C58 C59 C60 174.7(4) . . . . ?
C72 C73 C74 C75 -0.3(7) . . . . ?
C70 C75 C74 C73 2.0(6) . . . . ?
C27 C26 C25 C24 0.4(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C2 N3 C5 C6 -80.3(3) . . . . ?
C1 N3 C5 C6 159.9(3) . . . . ?
Ni1 N3 C5 C6 38.2(3) . . . . ?
C7 N2 C4 C3 -168.7(3) . . . . ?
C6 N2 C4 C3 -41.5(4) . . . . ?
Ni1 N2 C4 C3 72.8(3) . . . . ?
C2 C3 C4 N2 -49.8(5) . . . . ?
C1 N3 C2 C3 166.9(3) . . . . ?
C5 N3 C2 C3 46.1(4) . . . . ?
Ni1 N3 C2 C3 -68.6(3) . . . . ?
C4 C3 C2 N3 47.3(5) . . . . ?
C39 C34 C35 C36 -1.1(5) . . . . ?
B1 C34 C35 C36 179.0(4) . . . . ?
C51 C46 B1 C34 86.1(5) . . . . ?
C47 C46 B1 C34 -87.1(4) . . . . ?
C51 C46 B1 C28 -154.6(4) . . . . ?
C47 C46 B1 C28 32.3(4) . . . . ?
C51 C46 B1 C40 -34.7(5) . . . . ?
C47 C46 B1 C40 152.2(3) . . . . ?
C39 C34 B1 C46 153.6(3) . . . . ?
C35 C34 B1 C46 -26.5(4) . . . . ?
C39 C34 B1 C28 36.1(4) . . . . ?
C35 C34 B1 C28 -144.0(3) . . . . ?
C39 C34 B1 C40 -84.1(4) . . . . ?
C35 C34 B1 C40 95.8(3) . . . . ?
C33 C28 B1 C46 88.8(3) . . . . ?
C29 C28 B1 C46 -86.1(3) . . . . ?
C33 C28 B1 C34 -153.8(3) . . . . ?
C29 C28 B1 C34 31.2(4) . . . . ?
C33 C28 B1 C40 -33.1(4) . . . . ?
C29 C28 B1 C40 151.9(3) . . . . ?
C41 C40 B1 C46 -39.7(4) . . . . ?
C45 C40 B1 C46 144.6(3) . . . . ?
C41 C40 B1 C34 -159.2(3) . . . . ?
C45 C40 B1 C34 25.1(4) . . . . ?
C41 C40 B1 C28 79.5(4) . . . . ?
C45 C40 B1 C28 -96.2(4) . . . . ?
C75 C70 B2 C58 74.0(4) . . . . ?
C71 C70 B2 C58 -101.2(3) . . . . ?
C75 C70 B2 C52 -161.7(3) . . . . ?
C71 C70 B2 C52 23.1(4) . . . . ?
C75 C70 B2 C64 -46.3(4) . . . . ?
C71 C70 B2 C64 138.5(3) . . . . ?
C63 C58 B2 C70 89.8(4) . . . . ?
C59 C58 B2 C70 -84.1(3) . . . . ?
C63 C58 B2 C52 -32.8(4) . . . . ?
C59 C58 B2 C52 153.3(3) . . . . ?
C63 C58 B2 C64 -148.1(3) . . . . ?
C59 C58 B2 C64 38.0(4) . . . . ?
C53 C52 B2 C70 -142.1(3) . . . . ?
C57 C52 B2 C70 44.9(4) . . . . ?
C53 C52 B2 C58 -22.8(4) . . . . ?
C57 C52 B2 C58 164.3(3) . . . . ?
C53 C52 B2 C64 96.5(4) . . . . ?
C57 C52 B2 C64 -76.5(3) . . . . ?
C65 C64 B2 C70 -17.1(4) . . . . ?
C69 C64 B2 C70 167.6(3) . . . . ?
C65 C64 B2 C58 -134.8(3) . . . . ?
C69 C64 B2 C58 49.9(4) . . . . ?
C65 C64 B2 C52 103.2(3) . . . . ?
C69 C64 B2 C52 -72.1(3) . . . . ?
C41 C42 C43 C44 -1.1(7) . . . . ?
C12 C11 C10 C9 1.4(6) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C37 C38 C39 C34 -1.5(7) . . . . ?
C35 C34 C39 C38 2.0(6) . . . . ?
B1 C34 C39 C38 -178.2(4) . . . . ?
C47 C46 C51 C50 0.1(8) . . . . ?
B1 C46 C51 C50 -173.6(5) . . . . ?
C49 C50 C51 C46 0.3(10) . . . . ?
C45 C40 C41 C42 1.5(5) . . . . ?
B1 C40 C41 C42 -174.4(3) . . . . ?
C43 C42 C41 C40 -0.5(6) . . . . ?
C64 C69 C68 C67 -1.0(6) . . . . ?
C7 N2 C6 C5 -154.0(3) . . . . ?
C4 N2 C6 C5 80.5(4) . . . . ?
Ni1 N2 C6 C5 -35.7(3) . . . . ?
N3 C5 C6 N2 -2.0(4) . . . . ?
C65 C66 C67 C68 -0.4(6) . . . . ?
C69 C68 C67 C66 0.7(7) . . . . ?
C59 C60 C61 C62 -1.7(7) . . . . ?
C63 C62 C61 C60 0.3(7) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
C42 C43 C44 C45 1.6(7) . . . . ?
C40 C45 C44 C43 -0.4(7) . . . . ?
C35 C36 C37 C38 0.9(9) . . . . ?
C39 C38 C37 C36 -0.1(8) . . . . ?
