#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:41:51 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707195.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_7707195
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_absolute_configuration ad
_chemical_formula_moiety         'C31 H48 N8 Ni2 O3, 2(C24 H20 B), 2(C2 H3 N)'
_chemical_formula_sum            'C83 H94 B2 N10 Ni2 O3'
_chemical_formula_weight         1418.72
_chemical_name_common
'(mu2-carbonatato)-bis(acetonitrile)-bis[1-methyl-4-(2-pyridin-2-ylethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate (1:2)'
_chemical_name_systematic
'(mu2-carbonatato)-bis(acetonitrile)-bis[1-methyl-4-(2-pyridin-2-ylethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate (1:2)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3574(16)
_cell_length_b                   11.0783(5)
_cell_length_c                   21.4842(10)
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    291.19(18)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      3.607
_cell_volume                     7463.3(6)
_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      291.19(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1279
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00  -56.00   1.0000    8.8100
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  178.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   13.00   1.0000    8.8100
omega____ theta____ kappa____ phi______ frames
    -      -20.2184   57.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   73.00   1.0000    8.8100
omega____ theta____ kappa____ phi______ frames
    -       22.5622    0.0000  -90.0000 118

;
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24457
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.127
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90123
_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    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 3225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         12818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0396
_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)+(0.0019P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_full    0.573
_reflns_Friedel_fraction_max     0.573
_reflns_number_gt                10349
_reflns_number_total             12818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03887c2.cif
_cod_data_source_block           MU2a
_cod_depositor_comments
'Adding full bibliography for 7707193--7707196.cif.'
_cod_database_code               7707195
_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   0.926
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
N3 N 0.46907(12) 0.2673(4) 0.51453(18) 0.0494(10) Uani 1 1 d . . . . .
C28 C 0.27910(17) 0.4564(5) 0.6609(2) 0.0645(15) Uani 1 1 d . . . . .
H281 H 0.2673 0.5210 0.6366 0.097 Uiso 1 1 calc R U . . .
H282 H 0.3077 0.4765 0.6728 0.097 Uiso 1 1 calc R U . . .
H283 H 0.2621 0.4444 0.6975 0.097 Uiso 1 1 calc R U . . .
C10 C 0.43310(18) 0.0471(5) 0.5710(3) 0.0639(15) Uani 1 1 d . . . . .
H101 H 0.4040 0.0710 0.5802 0.077 Uiso 1 1 calc R U . . .
H102 H 0.4362 -0.0370 0.5827 0.077 Uiso 1 1 calc R U . . .
C11 C 0.4405(2) 0.0586(6) 0.5032(3) 0.0741(17) Uani 1 1 d . . . . .
H111 H 0.4184 0.0142 0.4815 0.089 Uiso 1 1 calc R U . . .
H112 H 0.4676 0.0212 0.4932 0.089 Uiso 1 1 calc R U . . .
C13 C 0.47512(19) 0.3793(5) 0.4791(3) 0.0776(18) Uani 1 1 d . . . . .
H131 H 0.4917 0.4350 0.5033 0.116 Uiso 1 1 calc R U . . .
H132 H 0.4478 0.4144 0.4699 0.116 Uiso 1 1 calc R U . . .
H133 H 0.4898 0.3617 0.4409 0.116 Uiso 1 1 calc R U . . .
C9 C 0.51092(15) 0.2075(5) 0.5274(3) 0.0656(14) Uani 1 1 d . . . . .
H91 H 0.5322 0.2683 0.5372 0.079 Uiso 1 1 calc R U . . .
H92 H 0.5203 0.1641 0.4907 0.079 Uiso 1 1 calc R U . . .
C8 C 0.50661(15) 0.1189(5) 0.5826(3) 0.0659(16) Uani 1 1 d . . . . .
H81 H 0.5134 0.0379 0.5686 0.079 Uiso 1 1 calc R U . . .
H82 H 0.5269 0.1407 0.6148 0.079 Uiso 1 1 calc R U . . .
C12 C 0.44085(18) 0.1846(5) 0.4795(2) 0.0650(16) Uani 1 1 d . . . . .
H121 H 0.4498 0.1837 0.4363 0.078 Uiso 1 1 calc R U . . .
H122 H 0.4120 0.2161 0.4808 0.078 Uiso 1 1 calc R U . . .
N4 N 0.49879(12) 0.3786(4) 0.63665(19) 0.0533(10) Uani 1 1 d . . . . .
N8 N 0.26176(13) 0.4794(4) 0.50477(19) 0.0574(11) Uani 1 1 d . . . . .
C14 C 0.52190(15) 0.4518(5) 0.6512(2) 0.0521(12) Uani 1 1 d . . . . .
C15 C 0.55137(17) 0.5443(5) 0.6706(3) 0.0796(18) Uani 1 1 d . . . . .
H151 H 0.5381 0.5944 0.7015 0.119 Uiso 1 1 calc R U . . .
H152 H 0.5592 0.5927 0.6354 0.119 Uiso 1 1 calc R U . . .
H153 H 0.5764 0.5073 0.6879 0.119 Uiso 1 1 calc R U . . .
C29 C 0.23627(16) 0.5412(4) 0.4869(3) 0.0574(13) Uani 1 1 d . . . . .
C30 C 0.20232(18) 0.6193(5) 0.4647(3) 0.095(2) Uani 1 1 d . . . . .
H301 H 0.2095 0.6493 0.4241 0.142 Uiso 1 1 calc R U . . .
H302 H 0.1989 0.6859 0.4928 0.142 Uiso 1 1 calc R U . . .
H303 H 0.1762 0.5744 0.4624 0.142 Uiso 1 1 calc R U . . .
C81 C 0.4779(2) 0.7233(6) 0.5297(4) 0.0814(17) Uani 1 1 d . . . . .
N9 N 0.5085(3) 0.7439(7) 0.5567(3) 0.125(3) Uani 1 1 d . . . . .
C80 C 0.4402(3) 0.7015(6) 0.4965(3) 0.103(3) Uani 1 1 d . . . . .
H801 H 0.4179 0.6792 0.5250 0.155 Uiso 1 1 calc R U . . .
H802 H 0.4447 0.6371 0.4674 0.155 Uiso 1 1 calc R U . . .
H803 H 0.4320 0.7732 0.4745 0.155 Uiso 1 1 calc R U . . .
Ni1 Ni 0.44276(2) 0.29927(5) 0.60523(3) 0.03642(12) Uani 1 1 d . . . . .
Ni2 Ni 0.31073(2) 0.36708(4) 0.53551(3) 0.03729(12) Uani 1 1 d . . . . .
N6 N 0.27868(11) 0.2055(3) 0.52525(18) 0.0439(9) Uani 1 1 d . . . . .
N5 N 0.33572(11) 0.3673(4) 0.44436(16) 0.0433(9) Uani 1 1 d . . . . .
O1 O 0.37478(9) 0.3149(2) 0.56975(13) 0.0345(6) Uani 1 1 d . . . . .
O2 O 0.41887(8) 0.4665(2) 0.58826(12) 0.0395(7) Uani 1 1 d . . . . .
N2 N 0.46250(11) 0.1207(3) 0.60908(19) 0.0465(9) Uani 1 1 d . . . . .
O3 O 0.35106(9) 0.5025(3) 0.56149(13) 0.0420(7) Uani 1 1 d . . . . .
N1 N 0.41756(12) 0.2974(3) 0.69691(16) 0.0416(9) Uani 1 1 d . . . . .
C44 C 0.62092(14) 0.3789(4) 0.40938(19) 0.0372(10) Uani 1 1 d . . . . .
C62 C 0.07727(14) 0.3131(4) 0.79866(19) 0.0391(10) Uani 1 1 d . . . . .
C31 C 0.38180(13) 0.4298(4) 0.57340(18) 0.0329(9) Uani 1 1 d . . . . .
N7 N 0.27941(12) 0.3454(3) 0.62377(17) 0.0458(10) Uani 1 1 d . . . . .
C25 C 0.30105(16) 0.1123(4) 0.5640(2) 0.0535(13) Uani 1 1 d . . . . .
H251 H 0.2920 0.0328 0.5505 0.064 Uiso 1 1 calc R U . . .
H252 H 0.3315 0.1184 0.5566 0.064 Uiso 1 1 calc R U . . .
C67 C 0.05648(15) 0.2040(5) 0.7903(2) 0.0510(12) Uani 1 1 d . . . . .
H67 H 0.0704 0.1432 0.7684 0.061 Uiso 1 1 calc R U . . .
C56 C 0.13942(14) 0.2348(4) 0.7233(2) 0.0370(10) Uani 1 1 d . . . . .
C61 C 0.12275(14) 0.2320(4) 0.6634(2) 0.0417(11) Uani 1 1 d . . . . .
H61 H 0.1045 0.2937 0.6510 0.050 Uiso 1 1 calc R U . . .
C74 C 0.12634(13) 0.4717(4) 0.73545(18) 0.0351(9) Uani 1 1 d . . . . .
C43 C 0.67181(14) 0.2251(4) 0.34495(19) 0.0424(11) Uani 1 1 d . . . . .
B2 B 0.12589(16) 0.3415(4) 0.7727(2) 0.0362(11) Uani 1 1 d . . . . .
C52 C 0.62564(14) 0.1475(4) 0.4866(2) 0.0439(11) Uani 1 1 d . . . . .
H52 H 0.6400 0.2163 0.4998 0.053 Uiso 1 1 calc R U . . .
C51 C 0.61310(13) 0.1407(4) 0.42419(19) 0.0358(10) Uani 1 1 d . . . . .
C26 C 0.29302(18) 0.1236(5) 0.6320(2) 0.0606(14) Uani 1 1 d . . . . .
H261 H 0.3113 0.0667 0.6535 0.073 Uiso 1 1 calc R U . . .
H262 H 0.2638 0.0999 0.6401 0.073 Uiso 1 1 calc R U . . .
C59 C 0.15879(17) 0.0477(4) 0.6368(2) 0.0530(13) Uani 1 1 d . . . . .
H59 H 0.1652 -0.0130 0.6084 0.064 Uiso 1 1 calc R U . . .
B1 B 0.62383(16) 0.2482(4) 0.3736(2) 0.0350(11) Uani 1 1 d . . . . .
C45 C 0.65599(15) 0.4307(4) 0.4402(2) 0.0450(11) Uani 1 1 d . . . . .
H45 H 0.6821 0.3912 0.4380 0.054 Uiso 1 1 calc R U . . .
C79 C 0.08994(15) 0.5249(5) 0.7112(2) 0.0539(13) Uani 1 1 d . . . . .
H79 H 0.0638 0.4880 0.7185 0.065 Uiso 1 1 calc R U . . .
C68 C 0.15935(14) 0.3412(4) 0.8318(2) 0.0406(10) Uani 1 1 d . . . . .
C5 C 0.40718(16) 0.1982(4) 0.7295(2) 0.0482(11) Uani 1 1 d . . . . .
C50 C 0.59275(15) 0.0325(4) 0.4090(2) 0.0449(11) Uani 1 1 d . . . . .
H50 H 0.5842 0.0211 0.3680 0.054 Uiso 1 1 calc R U . . .
C37 C 0.60023(18) 0.2648(4) 0.2546(2) 0.0533(13) Uani 1 1 d . . . . .
H37 H 0.6289 0.2783 0.2456 0.064 Uiso 1 1 calc R U . . .
C1 C 0.40805(16) 0.4043(4) 0.7215(2) 0.0495(12) Uani 1 1 d . . . . .
H1 H 0.4163 0.4731 0.6998 0.059 Uiso 1 1 calc R U . . .
C24 C 0.23503(13) 0.3079(5) 0.6072(3) 0.0571(12) Uani 1 1 d . . . . .
H241 H 0.2179 0.3790 0.5992 0.069 Uiso 1 1 calc R U . . .
H242 H 0.2224 0.2648 0.6419 0.069 Uiso 1 1 calc R U . . .
C4 C 0.38458(17) 0.2084(5) 0.7846(2) 0.0629(14) Uani 1 1 d . . . . .
H4 H 0.3765 0.1391 0.8059 0.076 Uiso 1 1 calc R U . . .
C57 C 0.16610(16) 0.1377(4) 0.7376(2) 0.0517(12) Uani 1 1 d . . . . .
H57 H 0.1781 0.1340 0.7771 0.062 Uiso 1 1 calc R U . . .
C19 C 0.36160(18) 0.2756(6) 0.3518(2) 0.0643(15) Uani 1 1 d . . . . .
H19 H 0.3643 0.2073 0.3270 0.077 Uiso 1 1 calc R U . . .
C27 C 0.30012(18) 0.2478(5) 0.6601(2) 0.0586(14) Uani 1 1 d . . . . .
H271 H 0.2889 0.2486 0.7022 0.070 Uiso 1 1 calc R U . . .
H272 H 0.3305 0.2635 0.6624 0.070 Uiso 1 1 calc R U . . .
C34 C 0.51601(17) 0.2220(5) 0.2766(3) 0.0661(15) Uani 1 1 d . . . . .
H34 H 0.4874 0.2069 0.2849 0.079 Uiso 1 1 calc R U . . .
C20 C 0.33976(15) 0.2693(5) 0.4082(2) 0.0478(12) Uani 1 1 d . . . . .
C42 C 0.68871(17) 0.1099(5) 0.3389(3) 0.0693(16) Uani 1 1 d . . . . .
H42 H 0.6726 0.0443 0.3523 0.083 Uiso 1 1 calc R U . . .
C49 C 0.58306(16) 0.4437(4) 0.4155(2) 0.0527(12) Uani 1 1 d . . . . .
H49 H 0.5587 0.4149 0.3957 0.063 Uiso 1 1 calc R U . . .
C53 C 0.61789(16) 0.0575(4) 0.5297(2) 0.0549(12) Uani 1 1 d . . . . .
H53 H 0.6268 0.0670 0.5707 0.066 Uiso 1 1 calc R U . . .
C47 C 0.6154(2) 0.5957(5) 0.4793(2) 0.0669(16) Uani 1 1 d . . . . .
H47 H 0.6134 0.6659 0.5029 0.080 Uiso 1 1 calc R U . . .
C23 C 0.23487(14) 0.2264(5) 0.5494(2) 0.0564(13) Uani 1 1 d . . . . .
H231 H 0.2220 0.1494 0.5598 0.068 Uiso 1 1 calc R U . . .
H232 H 0.2177 0.2636 0.5171 0.068 Uiso 1 1 calc R U . . .
C46 C 0.65366(18) 0.5372(4) 0.4735(2) 0.0557(13) Uani 1 1 d . . . . .
H46 H 0.6780 0.5690 0.4920 0.067 Uiso 1 1 calc R U . . .
C73 C 0.14699(17) 0.3310(4) 0.8932(2) 0.0538(13) Uani 1 1 d . . . . .
H73 H 0.1180 0.3259 0.9022 0.065 Uiso 1 1 calc R U . . .
C60 C 0.13227(16) 0.1405(4) 0.6210(2) 0.0504(12) Uani 1 1 d . . . . .
H60 H 0.1204 0.1428 0.5813 0.060 Uiso 1 1 calc R U . . .
C32 C 0.58878(14) 0.2444(4) 0.3158(2) 0.0407(10) Uani 1 1 d . . . . .
C63 C 0.05425(16) 0.3992(5) 0.8322(2) 0.0577(13) Uani 1 1 d . . . . .
H63 H 0.0668 0.4738 0.8397 0.069 Uiso 1 1 calc R U . . .
C2 C 0.38691(19) 0.4192(5) 0.7766(2) 0.0665(15) Uani 1 1 d . . . . .
H2 H 0.3814 0.4958 0.7924 0.080 Uiso 1 1 calc R U . . .
C54 C 0.59696(17) -0.0462(5) 0.5118(2) 0.0565(13) Uani 1 1 d . . . . .
H54 H 0.5913 -0.1067 0.5406 0.068 Uiso 1 1 calc R U . . .
C58 C 0.17561(17) 0.0461(4) 0.6953(2) 0.0582(14) Uani 1 1 d . . . . .
H58 H 0.1936 -0.0166 0.7071 0.070 Uiso 1 1 calc R U . . .
C78 C 0.09063(17) 0.6305(5) 0.6766(3) 0.0669(15) Uani 1 1 d . . . . .
H78 H 0.0653 0.6613 0.6607 0.080 Uiso 1 1 calc R U . . .
C77 C 0.12782(18) 0.6897(4) 0.6655(2) 0.0591(14) Uani 1 1 d . . . . .
H77 H 0.1282 0.7617 0.6433 0.071 Uiso 1 1 calc R U . . .
C65 C -0.00584(18) 0.2696(6) 0.8450(3) 0.0730(18) Uani 1 1 d . . . . .
H65 H -0.0332 0.2555 0.8599 0.088 Uiso 1 1 calc R U . . .
C39 C 0.73728(17) 0.2976(6) 0.2960(3) 0.0717(17) Uani 1 1 d . . . . .
H39 H 0.7531 0.3625 0.2811 0.086 Uiso 1 1 calc R U . . .
C38 C 0.69749(15) 0.3169(5) 0.3217(2) 0.0532(12) Uani 1 1 d . . . . .
H38 H 0.6873 0.3957 0.3236 0.064 Uiso 1 1 calc R U . . .
C17 C 0.37380(19) 0.4829(6) 0.3693(3) 0.0749(17) Uani 1 1 d . . . . .
H17 H 0.3848 0.5569 0.3567 0.090 Uiso 1 1 calc R U . . .
C76 C 0.16422(18) 0.6404(5) 0.6877(3) 0.0708(16) Uani 1 1 d . . . . .
H76 H 0.1902 0.6779 0.6801 0.085 Uiso 1 1 calc R U . . .
C70 C 0.23222(18) 0.3491(5) 0.8730(3) 0.0710(16) Uani 1 1 d . . . . .
H70 H 0.2612 0.3564 0.8650 0.085 Uiso 1 1 calc R U . . .
C75 C 0.16293(16) 0.5347(5) 0.7218(2) 0.0623(15) Uani 1 1 d . . . . .
H75 H 0.1886 0.5039 0.7365 0.075 Uiso 1 1 calc R U . . .
C33 C 0.54561(15) 0.2223(5) 0.3245(2) 0.0548(13) Uani 1 1 d . . . . .
H33 H 0.5360 0.2069 0.3647 0.066 Uiso 1 1 calc R U . . .
C3 C 0.37419(19) 0.3183(6) 0.8077(2) 0.0705(17) Uani 1 1 d . . . . .
H3 H 0.3586 0.3247 0.8443 0.085 Uiso 1 1 calc R U . . .
C48 C 0.58011(18) 0.5495(5) 0.4499(3) 0.0657(15) Uani 1 1 d . . . . .
H48 H 0.5541 0.5892 0.4531 0.079 Uiso 1 1 calc R U . . .
C22 C 0.27617(15) 0.1661(4) 0.4598(2) 0.0528(12) Uani 1 1 d . . . . .
H221 H 0.2592 0.2239 0.4367 0.063 Uiso 1 1 calc R U . . .
H222 H 0.2616 0.0889 0.4582 0.063 Uiso 1 1 calc R U . . .
C66 C 0.01555(18) 0.1811(6) 0.8130(3) 0.0681(16) Uani 1 1 d . . . . .
H66 H 0.0029 0.1062 0.8066 0.082 Uiso 1 1 calc R U . . .
C69 C 0.20342(17) 0.3488(5) 0.8238(2) 0.0631(15) Uani 1 1 d . . . . .
H69 H 0.2141 0.3538 0.7835 0.076 Uiso 1 1 calc R U . . .
C40 C 0.75341(19) 0.1831(7) 0.2924(3) 0.085(2) Uani 1 1 d . . . . .
H40 H 0.7804 0.1697 0.2759 0.102 Uiso 1 1 calc R U . . .
C21 C 0.31948(16) 0.1536(5) 0.4282(2) 0.0561(13) Uani 1 1 d . . . . .
H211 H 0.3387 0.1129 0.4567 0.067 Uiso 1 1 calc R U . . .
H212 H 0.3162 0.1023 0.3920 0.067 Uiso 1 1 calc R U . . .
C55 C 0.58459(16) -0.0590(4) 0.4514(2) 0.0535(13) Uani 1 1 d . . . . .
H55 H 0.5707 -0.1290 0.4386 0.064 Uiso 1 1 calc R U . . .
C35 C 0.5292(2) 0.2442(5) 0.2169(3) 0.0696(17) Uani 1 1 d . . . . .
H35 H 0.5097 0.2444 0.1843 0.084 Uiso 1 1 calc R U . . .
C72 C 0.1757(2) 0.3279(5) 0.9423(3) 0.0752(18) Uani 1 1 d . . . . .
H72 H 0.1656 0.3180 0.9827 0.090 Uiso 1 1 calc R U . . .
C36 C 0.5712(2) 0.2661(5) 0.2057(2) 0.0685(17) Uani 1 1 d . . . . .
H36 H 0.5805 0.2820 0.1654 0.082 Uiso 1 1 calc R U . . .
C7 C 0.46407(19) 0.0751(5) 0.6736(3) 0.0720(17) Uani 1 1 d . . . . .
H701 H 0.4842 0.1236 0.6971 0.086 Uiso 1 1 calc R U . . .
H702 H 0.4748 -0.0071 0.6730 0.086 Uiso 1 1 calc R U . . .
C16 C 0.35205(16) 0.4723(5) 0.4242(2) 0.0564(13) Uani 1 1 d . . . . .
H16 H 0.3484 0.5408 0.4487 0.068 Uiso 1 1 calc R U . . .
C71 C 0.2185(2) 0.3390(5) 0.9325(3) 0.0725(18) Uani 1 1 d . . . . .
H71 H 0.2376 0.3395 0.9656 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3789(2) 0.3826(7) 0.3335(3) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.3943 0.3871 0.2966 0.099 Uiso 1 1 calc R U . . .
C64 C 0.01336(18) 0.3785(6) 0.8548(3) 0.0697(16) Uani 1 1 d . . . . .
H64 H -0.0009 0.4388 0.8765 0.084 Uiso 1 1 calc R U . . .
C6 C 0.4217(2) 0.0765(5) 0.7069(3) 0.0731(18) Uani 1 1 d . . . . .
H601 H 0.4001 0.0447 0.6789 0.088 Uiso 1 1 calc R U . . .
H62 H 0.4234 0.0225 0.7423 0.088 Uiso 1 1 calc R U . . .
C41 C 0.7293(2) 0.0890(7) 0.3132(3) 0.096(2) Uani 1 1 d . . . . .
H41 H 0.7397 0.0106 0.3105 0.115 Uiso 1 1 calc R U . . .
N10 N 0.2421(2) 0.8109(7) 0.5889(3) 0.112(2) Uani 1 1 d . . . . .
C101 C 0.2744(3) 0.7921(6) 0.6089(4) 0.0846(18) Uani 1 1 d . . . . .
C102 C 0.3164(3) 0.7692(7) 0.6346(4) 0.119(3) Uani 1 1 d . . . . .
H103 H 0.3285 0.6992 0.6150 0.179 Uiso 1 1 calc R U . . .
H104 H 0.3140 0.7553 0.6786 0.179 Uiso 1 1 calc R U . . .
H105 H 0.3344 0.8377 0.6273 0.179 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
C13 N3 C12 109.7(4) . . ?
C13 N3 C9 110.9(4) . . ?
C12 N3 C9 110.2(4) . . ?
C13 N3 Ni1 112.4(3) . . ?
C12 N3 Ni1 109.5(3) . . ?
C9 N3 Ni1 104.0(3) . . ?
N7 C28 H281 109.5 . . ?
N7 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
N7 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
N2 C10 C11 113.6(5) . . ?
N2 C10 H101 108.9 . . ?
C11 C10 H101 108.9 . . ?
N2 C10 H102 108.9 . . ?
C11 C10 H102 108.9 . . ?
H101 C10 H102 107.7 . . ?
C10 C11 C12 114.8(5) . . ?
C10 C11 H111 108.6 . . ?
C12 C11 H111 108.6 . . ?
C10 C11 H112 108.6 . . ?
C12 C11 H112 108.6 . . ?
H111 C11 H112 107.5 . . ?
N3 C13 H131 109.5 . . ?
N3 C13 H132 109.5 . . ?
H131 C13 H132 109.5 . . ?
N3 C13 H133 109.5 . . ?
H131 C13 H133 109.5 . . ?
H132 C13 H133 109.5 . . ?
N3 C9 C8 110.3(4) . . ?
N3 C9 H91 109.6 . . ?
C8 C9 H91 109.6 . . ?
N3 C9 H92 109.6 . . ?
C8 C9 H92 109.6 . . ?
H91 C9 H92 108.1 . . ?
N2 C8 C9 111.4(4) . . ?
N2 C8 H81 109.4 . . ?
C9 C8 H81 109.4 . . ?
N2 C8 H82 109.4 . . ?
C9 C8 H82 109.4 . . ?
H81 C8 H82 108.0 . . ?
N3 C12 C11 114.3(5) . . ?
N3 C12 H121 108.7 . . ?
C11 C12 H121 108.7 . . ?
N3 C12 H122 108.7 . . ?
C11 C12 H122 108.7 . . ?
H121 C12 H122 107.6 . . ?
C14 N4 Ni1 159.2(4) . . ?
C29 N8 Ni2 177.8(5) . . ?
N4 C14 C15 179.2(6) . . ?
C14 C15 H151 109.5 . . ?
C14 C15 H152 109.5 . . ?
H151 C15 H152 109.5 . . ?
C14 C15 H153 109.5 . . ?
H151 C15 H153 109.5 . . ?
H152 C15 H153 109.5 . . ?
N8 C29 C30 178.4(6) . . ?
C29 C30 H301 109.5 . . ?
C29 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C29 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
N9 C81 C80 178.5(8) . . ?
C81 C80 H801 109.5 . . ?
C81 C80 H802 109.5 . . ?
H801 C80 H802 109.5 . . ?
C81 C80 H803 109.5 . . ?
H801 C80 H803 109.5 . . ?
H802 C80 H803 109.5 . . ?
O2 Ni1 N2 170.73(13) . . ?
O2 Ni1 N4 89.11(14) . . ?
N2 Ni1 N4 97.94(15) . . ?
O2 Ni1 N1 92.19(12) . . ?
N2 Ni1 N1 93.70(15) . . ?
N4 Ni1 N1 91.00(15) . . ?
O2 Ni1 N3 97.44(13) . . ?
N2 Ni1 N3 76.35(15) . . ?
N4 Ni1 N3 92.29(16) . . ?
N1 Ni1 N3 169.86(15) . . ?
O2 Ni1 O1 61.58(10) . . ?
N2 Ni1 O1 111.48(12) . . ?
N4 Ni1 O1 150.57(14) . . ?
N1 Ni1 O1 87.86(12) . . ?
N3 Ni1 O1 93.94(13) . . ?
O2 Ni1 C31 30.56(12) . . ?
N2 Ni1 C31 142.46(14) . . ?
N4 Ni1 C31 119.51(15) . . ?
N1 Ni1 C31 88.55(13) . . ?
N3 Ni1 C31 98.14(14) . . ?
O1 Ni1 C31 31.08(11) . . ?
O3 Ni2 N6 165.59(13) . . ?
O3 Ni2 N8 96.00(14) . . ?
N6 Ni2 N8 97.18(15) . . ?
O3 Ni2 N5 91.32(13) . . ?
N6 Ni2 N5 94.73(15) . . ?
N8 Ni2 N5 88.79(15) . . ?
O3 Ni2 N7 97.13(13) . . ?
N6 Ni2 N7 76.99(14) . . ?
N8 Ni2 N7 90.55(15) . . ?
N5 Ni2 N7 171.55(15) . . ?
O3 Ni2 O1 62.55(10) . . ?
N6 Ni2 O1 104.51(12) . . ?
N8 Ni2 O1 158.28(14) . . ?
N5 Ni2 O1 88.38(12) . . ?
N7 Ni2 O1 95.29(13) . . ?
O3 Ni2 C31 31.17(12) . . ?
N6 Ni2 C31 135.86(14) . . ?
N8 Ni2 C31 126.94(16) . . ?
N5 Ni2 C31 88.31(13) . . ?
N7 Ni2 C31 98.79(13) . . ?
O1 Ni2 C31 31.44(11) . . ?
C22 N6 C23 109.2(3) . . ?
C22 N6 C25 110.5(4) . . ?
C23 N6 C25 110.2(4) . . ?
C22 N6 Ni2 112.6(3) . . ?
C23 N6 Ni2 106.1(3) . . ?
C25 N6 Ni2 108.1(3) . . ?
C20 N5 C16 118.6(4) . . ?
C20 N5 Ni2 124.9(3) . . ?
C16 N5 Ni2 116.2(3) . . ?
C31 O1 Ni2 85.3(2) . . ?
C31 O1 Ni1 84.0(2) . . ?
Ni2 O1 Ni1 169.25(14) . . ?
C31 O2 Ni1 95.2(2) . . ?
C7 N2 C10 110.6(4) . . ?
C7 N2 C8 108.8(4) . . ?
C10 N2 C8 111.0(4) . . ?
C7 N2 Ni1 112.0(3) . . ?
C10 N2 Ni1 108.5(3) . . ?
C8 N2 Ni1 105.8(3) . . ?
C31 O3 Ni2 93.4(2) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Ni1 116.3(3) . . ?
C5 N1 Ni1 125.6(3) . . ?
C49 C44 C45 114.3(4) . . ?
C49 C44 B1 123.1(4) . . ?
C45 C44 B1 122.5(4) . . ?
C67 C62 C63 114.8(4) . . ?
C67 C62 B2 123.8(4) . . ?
C63 C62 B2 121.4(4) . . ?
O2 C31 O3 122.4(4) . . ?
O2 C31 O1 119.0(4) . . ?
O3 C31 O1 118.6(4) . . ?
O2 C31 Ni2 174.9(3) . . ?
O3 C31 Ni2 55.5(2) . . ?
O1 C31 Ni2 63.3(2) . . ?
O2 C31 Ni1 54.3(2) . . ?
O3 C31 Ni1 174.8(3) . . ?
O1 C31 Ni1 64.9(2) . . ?
Ni2 C31 Ni1 128.21(17) . . ?
C28 N7 C27 109.2(4) . . ?
C28 N7 C24 110.9(4) . . ?
C27 N7 C24 109.3(4) . . ?
C28 N7 Ni2 112.9(3) . . ?
C27 N7 Ni2 110.2(3) . . ?
C24 N7 Ni2 104.2(3) . . ?
C26 C25 N6 114.0(4) . . ?
C26 C25 H251 108.7 . . ?
N6 C25 H251 108.7 . . ?
C26 C25 H252 108.7 . . ?
N6 C25 H252 108.7 . . ?
H251 C25 H252 107.6 . . ?
C62 C67 C66 123.0(5) . . ?
C62 C67 H67 118.5 . . ?
C66 C67 H67 118.5 . . ?
C61 C56 C57 114.3(4) . . ?
C61 C56 B2 121.1(4) . . ?
C57 C56 B2 124.5(4) . . ?
C56 C61 C60 122.7(4) . . ?
C56 C61 H61 118.6 . . ?
C60 C61 H61 118.6 . . ?
C75 C74 C79 113.1(4) . . ?
C75 C74 B2 123.7(4) . . ?
C79 C74 B2 123.1(4) . . ?
C42 C43 C38 114.7(4) . . ?
C42 C43 B1 121.8(4) . . ?
C38 C43 B1 123.4(4) . . ?
C56 B2 C68 109.4(4) . . ?
C56 B2 C74 108.2(4) . . ?
C68 B2 C74 111.7(4) . . ?
C56 B2 C62 108.6(4) . . ?
C68 B2 C62 109.1(4) . . ?
C74 B2 C62 109.7(3) . . ?
C53 C52 C51 123.6(4) . . ?
C53 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
C50 C51 C52 113.5(4) . . ?
C50 C51 B1 124.0(4) . . ?
C52 C51 B1 122.4(4) . . ?
C25 C26 C27 116.3(4) . . ?
C25 C26 H261 108.2 . . ?
C27 C26 H261 108.2 . . ?
C25 C26 H262 108.2 . . ?
C27 C26 H262 108.2 . . ?
H261 C26 H262 107.4 . . ?
C58 C59 C60 118.3(4) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C44 B1 C43 111.3(4) . . ?
C44 B1 C51 108.5(4) . . ?
C43 B1 C51 108.7(3) . . ?
C44 B1 C32 109.6(3) . . ?
C43 B1 C32 108.8(4) . . ?
C51 B1 C32 109.9(3) . . ?
C46 C45 C44 123.4(5) . . ?
C46 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C74 C79 C78 123.2(5) . . ?
C74 C79 H79 118.4 . . ?
C78 C79 H79 118.4 . . ?
C73 C68 C69 113.6(4) . . ?
C73 C68 B2 123.9(4) . . ?
C69 C68 B2 122.4(4) . . ?
N1 C5 C4 120.2(5) . . ?
N1 C5 C6 119.5(4) . . ?
C4 C5 C6 120.3(5) . . ?
C55 C50 C51 123.9(4) . . ?
C55 C50 H50 118.0 . . ?
C51 C50 H50 118.0 . . ?
C32 C37 C36 123.5(5) . . ?
C32 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
N1 C1 C2 124.1(5) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
N7 C24 C23 111.1(4) . . ?
N7 C24 H241 109.4 . . ?
C23 C24 H241 109.4 . . ?
N7 C24 H242 109.4 . . ?
C23 C24 H242 109.4 . . ?
H241 C24 H242 108.0 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C58 C57 C56 123.0(5) . . ?
C58 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
C18 C19 C20 119.4(6) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
N7 C27 C26 112.7(4) . . ?
N7 C27 H271 109.0 . . ?
C26 C27 H271 109.0 . . ?
N7 C27 H272 109.0 . . ?
C26 C27 H272 109.0 . . ?
H271 C27 H272 107.8 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N5 C20 C19 120.7(5) . . ?
N5 C20 C21 119.1(4) . . ?
C19 C20 C21 120.2(5) . . ?
C43 C42 C41 122.3(6) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C48 C49 C44 122.8(5) . . ?
C48 C49 H49 118.6 . . ?
C44 C49 H49 118.6 . . ?
C54 C53 C52 119.9(5) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.0 . . ?
C46 C47 C48 119.1(5) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
N6 C23 C24 111.7(4) . . ?
N6 C23 H231 109.3 . . ?
C24 C23 H231 109.3 . . ?
N6 C23 H232 109.3 . . ?
C24 C23 H232 109.3 . . ?
H231 C23 H232 107.9 . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C68 C73 C72 123.1(5) . . ?
C68 C73 H73 118.4 . . ?
C72 C73 H73 118.4 . . ?
C59 C60 C61 121.0(4) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C37 C32 C33 114.2(4) . . ?
C37 C32 B1 122.4(4) . . ?
C33 C32 B1 123.4(4) . . ?
C64 C63 C62 123.0(5) . . ?
C64 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C55 C54 C53 119.3(5) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C59 C58 C57 120.6(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C77 C78 C79 121.0(5) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
C76 C77 C78 117.9(5) . . ?
C76 C77 H77 121.1 . . ?
C78 C77 H77 121.1 . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C40 C39 C38 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 C43 123.6(5) . . ?
C39 C38 H38 118.2 . . ?
C43 C38 H38 118.2 . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C77 C76 C75 120.3(5) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C71 C70 C69 120.7(6) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C74 C75 C76 124.6(5) . . ?
C74 C75 H75 117.7 . . ?
C76 C75 H75 117.7 . . ?
C34 C33 C32 123.6(5) . . ?
C34 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C47 C48 C49 120.4(5) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
N6 C22 C21 113.8(4) . . ?
N6 C22 H221 108.8 . . ?
C21 C22 H221 108.8 . . ?
N6 C22 H222 108.8 . . ?
C21 C22 H222 108.8 . . ?
H221 C22 H222 107.7 . . ?
C65 C66 C67 119.6(5) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C70 C69 C68 123.3(5) . . ?
C70 C69 H69 118.3 . . ?
C68 C69 H69 118.3 . . ?
C41 C40 C39 119.0(6) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C20 C21 C22 115.4(4) . . ?
C20 C21 H211 108.4 . . ?
C22 C21 H211 108.4 . . ?
C20 C21 H212 108.4 . . ?
C22 C21 H212 108.4 . . ?
H211 C21 H212 107.5 . . ?
C54 C55 C50 119.8(5) . . ?
C54 C55 H55 120.1 . . ?
C50 C55 H55 120.1 . . ?
C36 C35 C34 119.3(5) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C71 C72 C73 121.2(6) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C35 C36 C37 119.9(5) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N2 C7 C6 114.3(5) . . ?
N2 C7 H701 108.7 . . ?
C6 C7 H701 108.7 . . ?
N2 C7 H702 108.7 . . ?
C6 C7 H702 108.7 . . ?
H701 C7 H702 107.6 . . ?
N5 C16 C17 122.9(5) . . ?
N5 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C70 C71 C72 117.9(5) . . ?
C70 C71 H71 121.1 . . ?
C72 C71 H71 121.1 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C65 C64 C63 119.9(5) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C5 C6 C7 115.4(5) . . ?
C5 C6 H601 108.4 . . ?
C7 C6 H601 108.4 . . ?
C5 C6 H62 108.4 . . ?
C7 C6 H62 108.4 . . ?
H601 C6 H62 107.5 . . ?
C40 C41 C42 120.3(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
N10 C101 C102 179.4(9) . . ?
C101 C102 H103 109.5 . . ?
C101 C102 H104 109.5 . . ?
H103 C102 H104 109.5 . . ?
C101 C102 H105 109.5 . . ?
H103 C102 H105 109.5 . . ?
H104 C102 H105 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
N3 C13 1.468(6) . ?
N3 C12 1.479(6) . ?
N3 C9 1.496(6) . ?
N3 Ni1 2.145(4) . ?
C28 N7 1.465(6) . ?
C28 H281 0.9600 . ?
C28 H282 0.9600 . ?
C28 H283 0.9600 . ?
C10 N2 1.478(6) . ?
C10 C11 1.480(7) . ?
C10 H101 0.9700 . ?
C10 H102 0.9700 . ?
C11 C12 1.486(8) . ?
C11 H111 0.9700 . ?
C11 H112 0.9700 . ?
C13 H131 0.9600 . ?
C13 H132 0.9600 . ?
C13 H133 0.9600 . ?
C9 C8 1.545(7) . ?
C9 H91 0.9700 . ?
C9 H92 0.9700 . ?
C8 N2 1.496(6) . ?
C8 H81 0.9700 . ?
C8 H82 0.9700 . ?
C12 H121 0.9700 . ?
C12 H122 0.9700 . ?
N4 C14 1.132(6) . ?
N4 Ni1 2.077(4) . ?
N8 C29 1.121(6) . ?
N8 Ni2 2.083(4) . ?
C14 C15 1.441(7) . ?
C15 H151 0.9600 . ?
C15 H152 0.9600 . ?
C15 H153 0.9600 . ?
C29 C30 1.453(7) . ?
C30 H301 0.9600 . ?
C30 H302 0.9600 . ?
C30 H303 0.9600 . ?
C81 N9 1.144(8) . ?
C81 C80 1.403(9) . ?
C80 H801 0.9600 . ?
C80 H802 0.9600 . ?
C80 H803 0.9600 . ?
Ni1 O2 2.032(3) . ?
Ni1 N2 2.075(3) . ?
Ni1 N1 2.122(4) . ?
Ni1 O1 2.271(3) . ?
Ni1 C31 2.493(4) . ?
Ni2 O3 2.040(3) . ?
Ni2 N6 2.064(3) . ?
Ni2 N5 2.109(4) . ?
Ni2 N7 2.149(4) . ?
Ni2 O1 2.216(3) . ?
Ni2 C31 2.472(4) . ?
N6 C22 1.473(6) . ?
N6 C23 1.486(5) . ?
N6 C25 1.501(6) . ?
N5 C20 1.341(6) . ?
N5 C16 1.343(6) . ?
O1 C31 1.294(5) . ?
O2 C31 1.272(5) . ?
N2 C7 1.476(6) . ?
O3 C31 1.282(5) . ?
N1 C1 1.331(6) . ?
N1 C5 1.343(6) . ?
C44 C49 1.394(6) . ?
C44 C45 1.406(6) . ?
C44 B1 1.642(6) . ?
C62 C67 1.385(6) . ?
C62 C63 1.396(6) . ?
C62 B2 1.653(6) . ?
N7 C27 1.483(6) . ?
N7 C24 1.496(5) . ?
C25 C26 1.487(6) . ?
C25 H251 0.9700 . ?
C25 H252 0.9700 . ?
C67 C66 1.397(7) . ?
C67 H67 0.9300 . ?
C56 C61 1.390(6) . ?
C56 C57 1.397(6) . ?
C56 B2 1.645(6) . ?
C61 C60 1.395(6) . ?
C61 H61 0.9300 . ?
C74 C75 1.374(6) . ?
C74 C79 1.386(6) . ?
C74 B2 1.651(6) . ?
C43 C42 1.388(7) . ?
C43 C38 1.390(6) . ?
C43 B1 1.646(6) . ?
B2 C68 1.647(7) . ?
C52 C53 1.381(6) . ?
C52 C51 1.399(6) . ?
C52 H52 0.9300 . ?
C51 C50 1.397(6) . ?
C51 B1 1.647(7) . ?
C26 C27 1.519(7) . ?
C26 H261 0.9700 . ?
C26 H262 0.9700 . ?
C59 C58 1.363(7) . ?
C59 C60 1.366(6) . ?
C59 H59 0.9300 . ?
B1 C32 1.658(6) . ?
C45 C46 1.382(6) . ?
C45 H45 0.9300 . ?
C79 C78 1.386(7) . ?
C79 H79 0.9300 . ?
C68 C73 1.381(6) . ?
C68 C69 1.395(7) . ?
C5 C4 1.384(7) . ?
C5 C6 1.503(7) . ?
C50 C55 1.387(6) . ?
C50 H50 0.9300 . ?
C37 C32 1.383(6) . ?
C37 C36 1.389(7) . ?
C37 H37 0.9300 . ?
C1 C2 1.368(7) . ?
C1 H1 0.9300 . ?
C24 C23 1.535(7) . ?
C24 H241 0.9700 . ?
C24 H242 0.9700 . ?
C4 C3 1.355(8) . ?
C4 H4 0.9300 . ?
C57 C58 1.395(6) . ?
C57 H57 0.9300 . ?
C19 C18 1.363(8) . ?
C19 C20 1.392(7) . ?
C19 H19 0.9300 . ?
C27 H271 0.9700 . ?
C27 H272 0.9700 . ?
C34 C35 1.370(8) . ?
C34 C33 1.386(7) . ?
C34 H34 0.9300 . ?
C20 C21 1.494(7) . ?
C42 C41 1.406(7) . ?
C42 H42 0.9300 . ?
C49 C48 1.388(7) . ?
C49 H49 0.9300 . ?
C53 C54 1.378(7) . ?
C53 H53 0.9300 . ?
C47 C46 1.369(7) . ?
C47 C48 1.374(8) . ?
C47 H47 0.9300 . ?
C23 H231 0.9700 . ?
C23 H232 0.9700 . ?
C46 H46 0.9300 . ?
C73 C72 1.386(7) . ?
C73 H73 0.9300 . ?
C60 H60 0.9300 . ?
C32 C33 1.388(6) . ?
C63 C64 1.390(7) . ?
C63 H63 0.9300 . ?
C2 C3 1.361(8) . ?
C2 H2 0.9300 . ?
C54 C55 1.362(6) . ?
C54 H54 0.9300 . ?
C58 H58 0.9300 . ?
C78 C77 1.359(7) . ?
C78 H78 0.9300 . ?
C77 C76 1.353(7) . ?
C77 H77 0.9300 . ?
C65 C64 1.364(8) . ?
C65 C66 1.373(8) . ?
C65 H65 0.9300 . ?
C39 C40 1.367(8) . ?
C39 C38 1.381(7) . ?
C39 H39 0.9300 . ?
C38 H38 0.9300 . ?
C17 C18 1.360(8) . ?
C17 C16 1.368(7) . ?
C17 H17 0.9300 . ?
C76 C75 1.382(7) . ?
C76 H76 0.9300 . ?
C70 C71 1.352(8) . ?
C70 C69 1.391(7) . ?
C70 H70 0.9300 . ?
C75 H75 0.9300 . ?
C33 H33 0.9300 . ?
C3 H3 0.9300 . ?
C48 H48 0.9300 . ?
C22 C21 1.525(6) . ?
C22 H221 0.9700 . ?
C22 H222 0.9700 . ?
C66 H66 0.9300 . ?
C69 H69 0.9300 . ?
C40 C41 1.364(9) . ?
C40 H40 0.9300 . ?
C21 H211 0.9700 . ?
C21 H212 0.9700 . ?
C55 H55 0.9300 . ?
C35 C36 1.362(9) . ?
C35 H35 0.9300 . ?
C72 C71 1.364(8) . ?
C72 H72 0.9300 . ?
C36 H36 0.9300 . ?
C7 C6 1.510(7) . ?
C7 H701 0.9700 . ?
C7 H702 0.9700 . ?
C16 H16 0.9300 . ?
C71 H71 0.9300 . ?
C18 H18 0.9300 . ?
C64 H64 0.9300 . ?
C6 H601 0.9700 . ?
C6 H62 0.9700 . ?
C41 H41 0.9300 . ?
N10 C101 1.122(8) . ?
C101 C102 1.450(10) . ?
C102 H103 0.9600 . ?
C102 H104 0.9600 . ?
C102 H105 0.9600 . ?
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
N2 C10 C11 C12 -52.9(7) . . . . ?
C13 N3 C9 C8 159.8(5) . . . . ?
C12 N3 C9 C8 -78.5(5) . . . . ?
Ni1 N3 C9 C8 38.8(5) . . . . ?
N3 C9 C8 N2 -2.0(6) . . . . ?
C13 N3 C12 C11 166.4(5) . . . . ?
C9 N3 C12 C11 44.1(6) . . . . ?
Ni1 N3 C12 C11 -69.8(5) . . . . ?
C10 C11 C12 N3 50.4(7) . . . . ?
C11 C10 N2 C7 -160.3(5) . . . . ?
C11 C10 N2 C8 -39.4(6) . . . . ?
C11 C10 N2 Ni1 76.5(5) . . . . ?
C9 C8 N2 C7 -158.0(4) . . . . ?
C9 C8 N2 C10 80.0(5) . . . . ?
C9 C8 N2 Ni1 -37.6(5) . . . . ?
Ni1 O2 C31 O3 175.2(3) . . . . ?
Ni1 O2 C31 O1 -5.2(4) . . . . ?
Ni2 O3 C31 O2 174.5(3) . . . . ?
Ni2 O3 C31 O1 -5.1(4) . . . . ?
Ni2 O1 C31 O2 -174.9(3) . . . . ?
Ni1 O1 C31 O2 4.7(3) . . . . ?
Ni2 O1 C31 O3 4.7(3) . . . . ?
Ni1 O1 C31 O3 -175.7(3) . . . . ?
Ni1 O1 C31 Ni2 179.57(13) . . . . ?
Ni2 O1 C31 Ni1 -179.57(13) . . . . ?
C22 N6 C25 C26 -161.2(4) . . . . ?
C23 N6 C25 C26 -40.4(5) . . . . ?
Ni2 N6 C25 C26 75.2(4) . . . . ?
C63 C62 C67 C66 0.3(7) . . . . ?
B2 C62 C67 C66 179.3(5) . . . . ?
C57 C56 C61 C60 -0.6(6) . . . . ?
B2 C56 C61 C60 -177.6(4) . . . . ?
C61 C56 B2 C68 -165.5(4) . . . . ?
C57 C56 B2 C68 17.8(6) . . . . ?
C61 C56 B2 C74 -43.6(5) . . . . ?
C57 C56 B2 C74 139.8(4) . . . . ?
C61 C56 B2 C62 75.4(5) . . . . ?
C57 C56 B2 C62 -101.2(5) . . . . ?
C75 C74 B2 C56 -78.2(5) . . . . ?
C79 C74 B2 C56 97.5(5) . . . . ?
C75 C74 B2 C68 42.3(6) . . . . ?
C79 C74 B2 C68 -142.0(4) . . . . ?
C75 C74 B2 C62 163.5(4) . . . . ?
C79 C74 B2 C62 -20.8(6) . . . . ?
C67 C62 B2 C56 13.2(6) . . . . ?
C63 C62 B2 C56 -167.9(4) . . . . ?
C67 C62 B2 C68 -106.0(5) . . . . ?
C63 C62 B2 C68 72.9(5) . . . . ?
C67 C62 B2 C74 131.3(4) . . . . ?
C63 C62 B2 C74 -49.8(6) . . . . ?
C53 C52 C51 C50 -1.5(6) . . . . ?
C53 C52 C51 B1 -178.5(4) . . . . ?
N6 C25 C26 C27 -51.1(6) . . . . ?
C49 C44 B1 C43 153.1(4) . . . . ?
C45 C44 B1 C43 -31.5(6) . . . . ?
C49 C44 B1 C51 -87.3(5) . . . . ?
C45 C44 B1 C51 88.1(5) . . . . ?
C49 C44 B1 C32 32.7(6) . . . . ?
C45 C44 B1 C32 -151.9(4) . . . . ?
C42 C43 B1 C44 149.8(4) . . . . ?
C38 C43 B1 C44 -34.1(6) . . . . ?
C42 C43 B1 C51 30.4(6) . . . . ?
C38 C43 B1 C51 -153.5(4) . . . . ?
C42 C43 B1 C32 -89.3(5) . . . . ?
C38 C43 B1 C32 86.8(5) . . . . ?
C50 C51 B1 C44 147.6(4) . . . . ?
C52 C51 B1 C44 -35.7(5) . . . . ?
C50 C51 B1 C43 -91.3(5) . . . . ?
C52 C51 B1 C43 85.5(5) . . . . ?
C50 C51 B1 C32 27.7(6) . . . . ?
C52 C51 B1 C32 -155.5(4) . . . . ?
C49 C44 C45 C46 -0.4(7) . . . . ?
B1 C44 C45 C46 -176.3(4) . . . . ?
C75 C74 C79 C78 0.2(7) . . . . ?
B2 C74 C79 C78 -175.9(5) . . . . ?
C56 B2 C68 C73 -124.7(5) . . . . ?
C74 B2 C68 C73 115.5(5) . . . . ?
C62 B2 C68 C73 -6.0(6) . . . . ?
C56 B2 C68 C69 53.8(6) . . . . ?
C74 B2 C68 C69 -66.0(6) . . . . ?
C62 B2 C68 C69 172.5(4) . . . . ?
C1 N1 C5 C4 4.6(7) . . . . ?
Ni1 N1 C5 C4 -169.3(4) . . . . ?
C1 N1 C5 C6 -173.2(5) . . . . ?
Ni1 N1 C5 C6 12.9(7) . . . . ?
C52 C51 C50 C55 1.5(7) . . . . ?
B1 C51 C50 C55 178.5(4) . . . . ?
C5 N1 C1 C2 -2.7(7) . . . . ?
Ni1 N1 C1 C2 171.8(4) . . . . ?
C28 N7 C24 C23 157.4(4) . . . . ?
C27 N7 C24 C23 -82.2(5) . . . . ?
Ni2 N7 C24 C23 35.6(5) . . . . ?
N1 C5 C4 C3 -2.8(8) . . . . ?
C6 C5 C4 C3 175.0(6) . . . . ?
C61 C56 C57 C58 0.5(7) . . . . ?
B2 C56 C57 C58 177.4(4) . . . . ?
C28 N7 C27 C26 166.9(4) . . . . ?
C24 N7 C27 C26 45.5(5) . . . . ?
Ni2 N7 C27 C26 -68.5(5) . . . . ?
C25 C26 C27 N7 48.1(6) . . . . ?
C16 N5 C20 C19 2.0(7) . . . . ?
Ni2 N5 C20 C19 -171.7(4) . . . . ?
C16 N5 C20 C21 -176.4(4) . . . . ?
Ni2 N5 C20 C21 9.9(6) . . . . ?
C18 C19 C20 N5 -0.1(8) . . . . ?
C18 C19 C20 C21 178.3(5) . . . . ?
C38 C43 C42 C41 2.1(8) . . . . ?
B1 C43 C42 C41 178.6(5) . . . . ?
C45 C44 C49 C48 -1.0(7) . . . . ?
B1 C44 C49 C48 174.8(5) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C22 N6 C23 C24 -159.9(4) . . . . ?
C25 N6 C23 C24 78.5(5) . . . . ?
Ni2 N6 C23 C24 -38.3(5) . . . . ?
N7 C24 C23 N6 0.3(6) . . . . ?
C48 C47 C46 C45 -2.2(8) . . . . ?
C44 C45 C46 C47 2.0(7) . . . . ?
C69 C68 C73 C72 -0.3(7) . . . . ?
B2 C68 C73 C72 178.3(5) . . . . ?
C58 C59 C60 C61 0.4(7) . . . . ?
C56 C61 C60 C59 0.2(7) . . . . ?
C36 C37 C32 C33 1.4(7) . . . . ?
C36 C37 C32 B1 -177.7(4) . . . . ?
C44 B1 C32 C37 99.8(5) . . . . ?
C43 B1 C32 C37 -22.1(6) . . . . ?
C51 B1 C32 C37 -141.0(4) . . . . ?
C44 B1 C32 C33 -79.2(5) . . . . ?
C43 B1 C32 C33 158.9(4) . . . . ?
C51 B1 C32 C33 39.9(6) . . . . ?
C67 C62 C63 C64 -0.9(7) . . . . ?
B2 C62 C63 C64 -179.9(5) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
C52 C53 C54 C55 0.8(7) . . . . ?
C60 C59 C58 C57 -0.4(7) . . . . ?
C56 C57 C58 C59 0.0(8) . . . . ?
C74 C79 C78 C77 -1.3(9) . . . . ?
C79 C78 C77 C76 1.9(9) . . . . ?
C40 C39 C38 C43 0.0(8) . . . . ?
C42 C43 C38 C39 -1.7(7) . . . . ?
B1 C43 C38 C39 -178.1(5) . . . . ?
C78 C77 C76 C75 -1.4(9) . . . . ?
C79 C74 C75 C76 0.2(8) . . . . ?
B2 C74 C75 C76 176.3(5) . . . . ?
C77 C76 C75 C74 0.4(9) . . . . ?
C35 C34 C33 C32 0.1(8) . . . . ?
C37 C32 C33 C34 -0.8(7) . . . . ?
B1 C32 C33 C34 178.3(5) . . . . ?
C5 C4 C3 C2 -1.2(9) . . . . ?
C1 C2 C3 C4 3.1(9) . . . . ?
C46 C47 C48 C49 0.9(8) . . . . ?
C44 C49 C48 C47 0.7(8) . . . . ?
C23 N6 C22 C21 174.4(4) . . . . ?
C25 N6 C22 C21 -64.2(5) . . . . ?
Ni2 N6 C22 C21 56.8(5) . . . . ?
C64 C65 C66 C67 -0.8(9) . . . . ?
C62 C67 C66 C65 0.5(8) . . . . ?
C71 C70 C69 C68 1.6(9) . . . . ?
C73 C68 C69 C70 -1.6(8) . . . . ?
B2 C68 C69 C70 179.8(5) . . . . ?
C38 C39 C40 C41 1.4(10) . . . . ?
N5 C20 C21 C22 37.6(6) . . . . ?
C19 C20 C21 C22 -140.8(5) . . . . ?
N6 C22 C21 C20 -77.8(5) . . . . ?
C53 C54 C55 C50 -0.7(8) . . . . ?
C51 C50 C55 C54 -0.5(8) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C68 C73 C72 C71 2.2(9) . . . . ?
C34 C35 C36 C37 0.5(9) . . . . ?
C32 C37 C36 C35 -1.3(8) . . . . ?
C10 N2 C7 C6 -60.0(6) . . . . ?
C8 N2 C7 C6 177.8(4) . . . . ?
Ni1 N2 C7 C6 61.2(5) . . . . ?
C20 N5 C16 C17 -2.1(7) . . . . ?
Ni2 N5 C16 C17 172.1(4) . . . . ?
C18 C17 C16 N5 0.2(9) . . . . ?
C69 C70 C71 C72 0.3(9) . . . . ?
C73 C72 C71 C70 -2.1(9) . . . . ?
C16 C17 C18 C19 1.8(10) . . . . ?
C20 C19 C18 C17 -1.9(9) . . . . ?
C66 C65 C64 C63 0.3(9) . . . . ?
C62 C63 C64 C65 0.6(9) . . . . ?
N1 C5 C6 C7 32.6(7) . . . . ?
C4 C5 C6 C7 -145.2(5) . . . . ?
N2 C7 C6 C5 -76.7(7) . . . . ?
C39 C40 C41 C42 -0.9(11) . . . . ?
C43 C42 C41 C40 -0.9(10) . . . . ?
