#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004815.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_7004815
loop_
_publ_author_name
'Pfirrmann, Stefan'
'Limberg, Christian'
'Ziemer, Burkhard'
_publ_section_title
;
 A low-coordinate nickel(ii) hydride complex and its reactivity
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6689
_journal_page_last               6691
_journal_paper_doi               10.1039/b816136b
_journal_year                    2008
_chemical_formula_moiety         'C36 H51 N4 Ni'
_chemical_formula_sum            'C36 H51 N4 Ni'
_chemical_formula_weight         598.52
_chemical_name_common
;
(N,N'-Bis(2,6-di-isopropylphenyl)-pentan-2,4-di-iminato-N,N')
-(4-dimethylaminopyridine-N)-nickel(i)
;
_chemical_name_systematic
;
(N,N'-Bis(2,6-di-isopropylphenyl)-pentan-2,4-di-iminato-N,N')
-(4-dimethylaminopyridine-N)-nickel(I)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.210(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6270(5)
_cell_length_b                   22.8973(13)
_cell_length_c                   16.9475(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3347.0(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,201 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26845
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.7425
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After
that a numerical absorption correction basing on a Gaussian algorithsm
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.500
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
Flack H D (1983), Acta Cryst. A39, 876-881.
SHELXL97 set here the Flack parameter to 0.0 without su. It may be because
our crystal was twice twinned and 3 BASF parameters had to be calculated.
So the parameter becoms meaningless.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         11309
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1762P)²+3.6848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2655
_reflns_number_gt                8731
_reflns_number_total             11309
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b816136b.txt
_cod_data_source_block           pfirr13
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7004815
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1799(14) 0.1525(5) 0.1078(7) 0.029(2) Uani 1 1 d . . .
C2 C 0.2515(14) 0.1403(4) 0.1830(6) 0.026(2) Uani 1 1 d . . .
C3 C 0.1626(16) 0.1083(5) 0.2372(7) 0.035(3) Uani 1 1 d . . .
H3 H 0.2106 0.0968 0.2857 0.042 Uiso 1 1 calc R . .
C4 C 0.0127(19) 0.0931(6) 0.2237(8) 0.043(4) Uani 1 1 d . . .
H4 H -0.0444 0.0734 0.2629 0.052 Uiso 1 1 calc R . .
C5 C -0.0563(14) 0.1072(4) 0.1503(8) 0.033(3) Uani 1 1 d . . .
H5 H -0.1620 0.0975 0.1406 0.040 Uiso 1 1 calc R . .
C6 C 0.0260(15) 0.1350(4) 0.0915(6) 0.030(3) Uani 1 1 d . . .
C7 C 0.4121(17) 0.1590(5) 0.2041(6) 0.038(3) Uani 1 1 d . . .
H7 H 0.4563 0.1777 0.1562 0.046 Uiso 1 1 calc R . .
C8 C 0.4137(18) 0.2053(7) 0.2703(10) 0.056(4) Uani 1 1 d . . .
H8A H 0.3512 0.1913 0.3141 0.067 Uiso 1 1 d R . .
H8B H 0.3689 0.2415 0.2493 0.067 Uiso 1 1 d R . .
H8C H 0.5200 0.2126 0.2893 0.067 Uiso 1 1 d R . .
C9 C 0.521(2) 0.1063(8) 0.2274(9) 0.062(5) Uani 1 1 d . . .
H9A H 0.6288 0.1193 0.2262 0.075 Uiso 1 1 d R . .
H9B H 0.5045 0.0746 0.1893 0.075 Uiso 1 1 d R . .
H9C H 0.4971 0.0924 0.2805 0.075 Uiso 1 1 d R . .
C10 C -0.0505(16) 0.1467(5) 0.0096(7) 0.037(3) Uani 1 1 d . . .
H10 H 0.0326 0.1583 -0.0275 0.044 Uiso 1 1 calc R . .
C11 C -0.129(2) 0.0926(7) -0.0228(10) 0.057(4) Uani 1 1 d . . .
H11A H -0.1985 0.0749 0.0155 0.068 Uiso 1 1 d R . .
H11B H -0.0482 0.0646 -0.0365 0.068 Uiso 1 1 d R . .
H11C H -0.1888 0.1033 -0.0705 0.068 Uiso 1 1 d R . .
C12 C -0.168(2) 0.1941(9) 0.0106(11) 0.070(5) Uani 1 1 d . . .
H12A H -0.1910 0.2055 -0.0442 0.084 Uiso 1 1 d R . .
H12B H -0.1275 0.2279 0.0399 0.084 Uiso 1 1 d R . .
H12C H -0.2636 0.1805 0.0351 0.084 Uiso 1 1 d R . .
C13 C 0.3501(14) 0.1614(5) -0.0003(7) 0.029(3) Uani 1 1 d . . .
C14 C 0.4257(12) 0.1906(4) -0.0585(6) 0.021(2) Uani 1 1 d . . .
H14 H 0.4962 0.1682 -0.0884 0.026 Uiso 1 1 calc R . .
C15 C 0.4116(12) 0.2496(4) -0.0794(6) 0.021(2) Uani 1 1 d . . .
C16 C 0.3755(14) 0.0955(5) 0.0048(6) 0.027(2) Uiso 1 1 d . . .
H16A H 0.4415 0.0870 0.0511 0.032 Uiso 1 1 d R . .
H16B H 0.4283 0.0830 -0.0430 0.032 Uiso 1 1 d R . .
H16C H 0.2772 0.0744 0.0089 0.032 Uiso 1 1 d R . .
C17 C 0.4942(13) 0.2701(5) -0.1525(6) 0.031(2) Uani 1 1 d . . .
H17A H 0.4980 0.3129 -0.1526 0.037 Uiso 1 1 d R . .
H17B H 0.4391 0.2565 -0.2002 0.037 Uiso 1 1 d R . .
H17C H 0.6000 0.2545 -0.1515 0.037 Uiso 1 1 d R . .
C18 C 0.2945(15) 0.3446(4) -0.0727(5) 0.025(2) Uani 1 1 d . . .
C19 C 0.1893(14) 0.3523(4) -0.1358(6) 0.029(2) Uani 1 1 d . . .
C20 C 0.1486(17) 0.4086(5) -0.1596(7) 0.038(3) Uani 1 1 d . . .
H20 H 0.0757 0.4145 -0.2016 0.046 Uiso 1 1 calc R . .
C21 C 0.2166(18) 0.4561(5) -0.1208(7) 0.043(3) Uani 1 1 d . . .
H21 H 0.1889 0.4946 -0.1367 0.052 Uiso 1 1 calc R . .
C22 C 0.3234(17) 0.4485(4) -0.0598(7) 0.042(3) Uani 1 1 d . . .
H22 H 0.3690 0.4817 -0.0352 0.050 Uiso 1 1 calc R . .
C23 C 0.3650(15) 0.3933(5) -0.0340(6) 0.031(3) Uani 1 1 d . . .
C24 C 0.1075(15) 0.3008(5) -0.1766(6) 0.034(3) Uani 1 1 d . . .
H24A H 0.1665 0.2646 -0.1621 0.040 Uiso 1 1 calc R . .
C25 C -0.053(2) 0.2936(8) -0.1477(11) 0.078(6) Uani 1 1 d . . .
H25A H -0.1043 0.2671 -0.1854 0.093 Uiso 1 1 d R . .
H25B H -0.1074 0.3312 -0.1478 0.093 Uiso 1 1 d R . .
H25C H -0.0552 0.2765 -0.0947 0.093 Uiso 1 1 d R . .
C26 C 0.114(2) 0.3077(6) -0.2668(6) 0.050(4) Uani 1 1 d . . .
H26A H 0.0936 0.2699 -0.2918 0.060 Uiso 1 1 d R . .
H26B H 0.2181 0.3212 -0.2808 0.060 Uiso 1 1 d R . .
H26C H 0.0370 0.3362 -0.2851 0.060 Uiso 1 1 d R . .
C27 C 0.4854(16) 0.3835(4) 0.0346(6) 0.031(3) Uani 1 1 d . . .
H27 H 0.4544 0.3476 0.0640 0.037 Uiso 1 1 calc R . .
C28 C 0.643(2) 0.3723(8) -0.0007(10) 0.064(4) Uani 1 1 d . . .
H28A H 0.6890 0.4093 -0.0172 0.076 Uiso 1 1 d R . .
H28B H 0.6297 0.3465 -0.0466 0.076 Uiso 1 1 d R . .
H28C H 0.7106 0.3535 0.0388 0.076 Uiso 1 1 d R . .
C29 C 0.481(2) 0.4343(5) 0.0909(8) 0.059(5) Uani 1 1 d . . .
H29A H 0.3752 0.4435 0.1075 0.070 Uiso 1 1 d R . .
H29B H 0.5242 0.4681 0.0636 0.070 Uiso 1 1 d R . .
H29C H 0.5454 0.4251 0.1374 0.070 Uiso 1 1 d R . .
C30 C 0.0509(15) 0.3795(4) 0.0650(7) 0.031(3) Uani 1 1 d . . .
H30 H 0.0339 0.3748 0.0098 0.037 Uiso 1 1 calc R . .
C31 C -0.0127(14) 0.4286(4) 0.1002(7) 0.028(2) Uani 1 1 d . . .
H31 H -0.0659 0.4573 0.0694 0.033 Uiso 1 1 calc R . .
C32 C 0.0038(18) 0.4347(5) 0.1817(8) 0.043(3) Uani 1 1 d . . .
C33 C 0.093(3) 0.3933(6) 0.2208(8) 0.077(6) Uani 1 1 d . . .
H33 H 0.1126 0.3968 0.2759 0.093 Uiso 1 1 calc R . .
C34 C 0.153(2) 0.3477(5) 0.1801(7) 0.063(5) Uani 1 1 d . . .
H34 H 0.2128 0.3202 0.2093 0.076 Uiso 1 1 calc R . .
C35 C -0.154(2) 0.5238(7) 0.1784(10) 0.058(4) Uani 1 1 d . . .
H35A H -0.2379 0.5045 0.1486 0.070 Uiso 1 1 d R . .
H35B H -0.0883 0.5454 0.1420 0.070 Uiso 1 1 d R . .
H35C H -0.1980 0.5509 0.2166 0.070 Uiso 1 1 d R . .
C36 C -0.044(2) 0.4848(7) 0.3062(7) 0.070(5) Uani 1 1 d . . .
H36A H -0.1055 0.5180 0.3244 0.084 Uiso 1 1 d R . .
H36B H 0.0654 0.4913 0.3196 0.084 Uiso 1 1 d R . .
H36C H -0.0797 0.4490 0.3321 0.084 Uiso 1 1 d R . .
C37 C 0.5812(13) 0.5951(4) 0.4034(6) 0.021(2) Uani 1 1 d . . .
C38 C 0.5122(14) 0.6080(4) 0.3286(6) 0.029(2) Uani 1 1 d . . .
C39 C 0.6021(15) 0.6370(5) 0.2746(6) 0.034(3) Uani 1 1 d . . .
H39 H 0.5590 0.6451 0.2237 0.040 Uiso 1 1 calc R . .
C40 C 0.7506(14) 0.6542(4) 0.2917(6) 0.023(2) Uani 1 1 d . . .
H40 H 0.8093 0.6734 0.2525 0.028 Uiso 1 1 calc R . .
C41 C 0.8163(15) 0.6440(4) 0.3658(6) 0.029(3) Uani 1 1 d . . .
H41 H 0.9171 0.6582 0.3786 0.035 Uiso 1 1 calc R . .
C42 C 0.7320(13) 0.6122(4) 0.4222(6) 0.026(2) Uani 1 1 d . . .
C43 C 0.3481(15) 0.5875(5) 0.3074(7) 0.036(3) Uani 1 1 d . . .
H43 H 0.3025 0.5664 0.3531 0.043 Uiso 1 1 calc R . .
C44 C 0.358(2) 0.5459(6) 0.2345(9) 0.053(4) Uani 1 1 d . . .
H44A H 0.4334 0.5150 0.2456 0.064 Uiso 1 1 calc R . .
H44B H 0.3895 0.5683 0.1883 0.064 Uiso 1 1 calc R . .
H44C H 0.2556 0.5284 0.2238 0.064 Uiso 1 1 calc R . .
C45 C 0.2441(15) 0.6408(6) 0.2837(9) 0.039(3) Uani 1 1 d . . .
H45A H 0.1378 0.6273 0.2730 0.047 Uiso 1 1 calc R . .
H45B H 0.2848 0.6592 0.2362 0.047 Uiso 1 1 calc R . .
H45C H 0.2443 0.6692 0.3269 0.047 Uiso 1 1 calc R . .
C46 C 0.8107(15) 0.5981(5) 0.5027(7) 0.033(3) Uani 1 1 d . . .
H46 H 0.7285 0.5854 0.5397 0.040 Uiso 1 1 calc R . .
C47 C 0.8941(18) 0.6513(5) 0.5395(8) 0.044(3) Uani 1 1 d . . .
H47A H 0.8222 0.6840 0.5457 0.053 Uiso 1 1 d R . .
H47B H 0.9797 0.6634 0.5060 0.053 Uiso 1 1 d R . .
H47C H 0.9354 0.6395 0.5914 0.053 Uiso 1 1 d R . .
C48 C 0.9241(19) 0.5488(5) 0.4944(7) 0.045(4) Uani 1 1 d . . .
H48A H 0.9767 0.5418 0.5454 0.054 Uiso 1 1 d R . .
H48B H 1.0007 0.5596 0.4551 0.054 Uiso 1 1 d R . .
H48C H 0.8699 0.5132 0.4774 0.054 Uiso 1 1 d R . .
C49 C 0.4104(14) 0.5893(4) 0.5121(6) 0.024(2) Uani 1 1 d . . .
C50 C 0.3367(14) 0.5587(4) 0.5714(5) 0.026(2) Uani 1 1 d . . .
H50 H 0.2698 0.5814 0.6030 0.031 Uiso 1 1 calc R . .
C51 C 0.3467(13) 0.4986(4) 0.5916(6) 0.023(2) Uani 1 1 d . . .
C52 C 0.3991(17) 0.6542(5) 0.5120(7) 0.034(3) Uani 1 1 d . . .
H52A H 0.5032 0.6713 0.5141 0.041 Uiso 1 1 d R . .
H52B H 0.3409 0.6673 0.5578 0.041 Uiso 1 1 d R . .
H52C H 0.3450 0.6666 0.4634 0.041 Uiso 1 1 d R . .
C53 C 0.2566(14) 0.4810(5) 0.6644(6) 0.030(2) Uani 1 1 d . . .
H53A H 0.2646 0.4386 0.6716 0.036 Uiso 1 1 d R . .
H53B H 0.1474 0.4919 0.6571 0.036 Uiso 1 1 d R . .
H53C H 0.2999 0.5008 0.7111 0.036 Uiso 1 1 d R . .
C54 C 0.4499(13) 0.4036(4) 0.5806(7) 0.025(2) Uani 1 1 d . . .
C55 C 0.5574(13) 0.3936(4) 0.6424(6) 0.027(2) Uani 1 1 d . . .
C56 C 0.5869(14) 0.3349(4) 0.6645(6) 0.027(2) Uani 1 1 d . . .
H56 H 0.6592 0.3273 0.7064 0.032 Uiso 1 1 calc R . .
C57 C 0.5164(15) 0.2893(5) 0.6284(6) 0.034(3) Uani 1 1 d . . .
H57 H 0.5382 0.2506 0.6457 0.040 Uiso 1 1 calc R . .
C58 C 0.4113(14) 0.2986(4) 0.5658(6) 0.029(2) Uani 1 1 d . . .
H58 H 0.3639 0.2664 0.5395 0.034 Uiso 1 1 calc R . .
C59 C 0.3758(13) 0.3566(4) 0.5417(6) 0.025(2) Uani 1 1 d . . .
C60 C 0.6421(13) 0.4426(4) 0.6847(6) 0.026(2) Uani 1 1 d . . .
H60 H 0.5891 0.4798 0.6691 0.032 Uiso 1 1 calc R . .
C61 C 0.8079(14) 0.4468(6) 0.6569(8) 0.038(3) Uani 1 1 d . . .
H61A H 0.8079 0.4647 0.6044 0.045 Uiso 1 1 d R . .
H61B H 0.8536 0.4077 0.6542 0.045 Uiso 1 1 d R . .
H61C H 0.8689 0.4709 0.6938 0.045 Uiso 1 1 d R . .
C62 C 0.6385(17) 0.4388(6) 0.7745(8) 0.044(3) Uani 1 1 d . . .
H62A H 0.7090 0.4679 0.7980 0.053 Uiso 1 1 d R . .
H62B H 0.6714 0.3996 0.7909 0.053 Uiso 1 1 d R . .
H62C H 0.5329 0.4461 0.7923 0.053 Uiso 1 1 d R . .
C63 C 0.2564(18) 0.3674(5) 0.4759(7) 0.039(3) Uani 1 1 d . . .
H63 H 0.2899 0.4038 0.4483 0.047 Uiso 1 1 calc R . .
C64 C 0.102(2) 0.3787(8) 0.5033(11) 0.064(4) Uani 1 1 d . . .
H64A H 0.1028 0.4119 0.5398 0.076 Uiso 1 1 d R . .
H64B H 0.0611 0.3442 0.5300 0.076 Uiso 1 1 d R . .
H64C H 0.0358 0.3879 0.4572 0.076 Uiso 1 1 d R . .
C65 C 0.249(2) 0.3203(7) 0.4140(9) 0.050(3) Uiso 1 1 d . . .
H65A H 0.2240 0.2822 0.4367 0.059 Uiso 1 1 d R . .
H65B H 0.3512 0.3186 0.3901 0.059 Uiso 1 1 d R . .
H65C H 0.1706 0.3305 0.3735 0.059 Uiso 1 1 d R . .
C66 C 0.6918(13) 0.3675(4) 0.4409(7) 0.025(2) Uani 1 1 d . . .
H66 H 0.7065 0.3691 0.4966 0.030 Uiso 1 1 calc R . .
C67 C 0.7546(15) 0.3222(5) 0.3997(6) 0.026(2) Uiso 1 1 d . . .
H67 H 0.8081 0.2924 0.4282 0.032 Uiso 1 1 calc R . .
C68 C 0.7434(15) 0.3179(4) 0.3178(6) 0.030(3) Uani 1 1 d . . .
C69 C 0.651(3) 0.3611(6) 0.2817(7) 0.071(6) Uani 1 1 d . . .
H69 H 0.6293 0.3593 0.2266 0.085 Uiso 1 1 calc R . .
C70 C 0.591(3) 0.4056(6) 0.3249(8) 0.065(5) Uani 1 1 d . . .
H70 H 0.5328 0.4348 0.2976 0.078 Uiso 1 1 calc R . .
C71 C 0.9010(15) 0.2299(5) 0.3146(8) 0.039(3) Uani 1 1 d . . .
H71A H 0.8350 0.2000 0.3380 0.046 Uiso 1 1 d R . .
H71B H 0.9659 0.2479 0.3561 0.046 Uiso 1 1 d R . .
H71C H 0.9672 0.2119 0.2751 0.046 Uiso 1 1 d R . .
C72 C 0.792(2) 0.2717(7) 0.1899(7) 0.060(4) Uani 1 1 d . . .
H72A H 0.8323 0.3084 0.1688 0.072 Uiso 1 1 d R . .
H72B H 0.6823 0.2677 0.1749 0.072 Uiso 1 1 d R . .
H72C H 0.8506 0.2389 0.1683 0.072 Uiso 1 1 d R . .
N1 N 0.2592(12) 0.1873(4) 0.0507(5) 0.028(2) Uani 1 1 d . . .
N2 N 0.3258(11) 0.2870(3) -0.0407(5) 0.026(2) Uani 1 1 d . . .
N3 N 0.1344(13) 0.3381(4) 0.1027(5) 0.033(2) Uani 1 1 d . . .
N4 N -0.0626(14) 0.4791(5) 0.2208(5) 0.045(3) Uani 1 1 d . . .
N5 N 0.4988(11) 0.5604(4) 0.4594(5) 0.0224(18) Uani 1 1 d . . .
N6 N 0.4265(10) 0.4608(3) 0.5505(5) 0.0247(19) Uani 1 1 d . . .
N7 N 0.6075(13) 0.4108(4) 0.4033(6) 0.033(2) Uani 1 1 d . . .
N8 N 0.8049(14) 0.2737(4) 0.2758(6) 0.045(3) Uani 1 1 d . . .
Ni1 Ni 0.53259(16) 0.48062(4) 0.45587(7) 0.0247(3) Uani 1 1 d . . .
Ni2 Ni 0.21838(16) 0.26776(5) 0.05424(7) 0.0253(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 120.4(9) . . ?
C6 C1 N1 119.1(10) . . ?
C2 C1 N1 120.3(10) . . ?
C3 C2 C1 116.7(11) . . ?
C3 C2 C7 120.6(11) . . ?
C1 C2 C7 122.7(9) . . ?
C4 C3 C2 123.6(12) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 118.4(10) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 121.8(12) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 118.9(11) . . ?
C5 C6 C10 120.5(11) . . ?
C1 C6 C10 120.6(9) . . ?
C2 C7 C8 111.5(11) . . ?
C2 C7 C9 112.8(11) . . ?
C8 C7 C9 110.4(12) . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 110.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 108.9 . . ?
C7 C9 H9B 109.2 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 110.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 107.5(14) . . ?
C12 C10 C6 113.2(12) . . ?
C11 C10 C6 111.4(10) . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C6 C10 H10 108.2 . . ?
C10 C11 H11A 112.0 . . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 108.6 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 107.7 . . ?
C10 C12 H12B 110.1 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 110.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 123.4(11) . . ?
N1 C13 C16 119.6(9) . . ?
C14 C13 C16 117.0(10) . . ?
C13 C14 C15 127.9(10) . . ?
C13 C14 H14 116.1 . . ?
C15 C14 H14 116.1 . . ?
N2 C15 C14 123.3(9) . . ?
N2 C15 C17 118.9(9) . . ?
C14 C15 C17 117.8(9) . . ?
C13 C16 H16A 108.7 . . ?
C13 C16 H16B 108.1 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 111.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.2 . . ?
C15 C17 H17B 110.3 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.0 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.2(9) . . ?
C19 C18 N2 120.9(10) . . ?
C23 C18 N2 117.8(10) . . ?
C20 C19 C18 119.5(11) . . ?
C20 C19 C24 118.1(11) . . ?
C18 C19 C24 122.2(9) . . ?
C19 C20 C21 119.0(12) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 121.4(10) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 121.1(11) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 117.7(11) . . ?
C22 C23 C27 122.1(10) . . ?
C18 C23 C27 120.2(9) . . ?
C25 C24 C19 111.1(10) . . ?
C25 C24 C26 113.2(13) . . ?
C19 C24 C26 110.0(10) . . ?
C25 C24 H24A 107.4 . . ?
C19 C24 H24A 107.4 . . ?
C26 C24 H24A 107.4 . . ?
C24 C25 H25A 105.3 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 112.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.2 . . ?
C24 C26 H26B 109.2 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 110.1 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 114.7(13) . . ?
C29 C27 C23 109.6(11) . . ?
C28 C27 C23 108.5(10) . . ?
C29 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C23 C27 H27 108.0 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 112.7 . . ?
C27 C29 H29B 107.1 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 108.6 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 125.3(11) . . ?
N3 C30 H30 117.3 . . ?
C31 C30 H30 117.3 . . ?
C30 C31 C32 118.2(11) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
N4 C32 C33 121.3(12) . . ?
N4 C32 C31 121.8(11) . . ?
C33 C32 C31 116.9(11) . . ?
C34 C33 C32 119.8(13) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N3 C34 C33 126.0(13) . . ?
N3 C34 H34 117.0 . . ?
C33 C34 H34 117.0 . . ?
N4 C35 H35A 108.8 . . ?
N4 C35 H35B 110.4 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.2 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.4 . . ?
N4 C36 H36B 109.1 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.9 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 121.3(9) . . ?
C42 C37 N5 118.5(9) . . ?
C38 C37 N5 120.0(10) . . ?
C39 C38 C37 117.4(11) . . ?
C39 C38 C43 121.4(11) . . ?
C37 C38 C43 121.1(10) . . ?
C40 C39 C38 122.3(10) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C41 120.4(9) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 119.5(11) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 118.8(10) . . ?
C37 C42 C46 122.4(9) . . ?
C41 C42 C46 118.7(10) . . ?
C38 C43 C45 110.3(10) . . ?
C38 C43 C44 108.0(10) . . ?
C45 C43 C44 108.1(11) . . ?
C38 C43 H43 110.1 . . ?
C45 C43 H43 110.1 . . ?
C44 C43 H43 110.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C47 109.4(11) . . ?
C48 C46 C42 110.4(9) . . ?
C47 C46 C42 112.7(10) . . ?
C48 C46 H46 108.0 . . ?
C47 C46 H46 108.0 . . ?
C42 C46 H46 108.0 . . ?
C46 C47 H47A 110.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 107.6 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.3 . . ?
C46 C48 H48B 108.9 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 110.2 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 C50 120.1(8) . . ?
N5 C49 C52 121.5(9) . . ?
C50 C49 C52 118.2(9) . . ?
C49 C50 C51 129.5(9) . . ?
C49 C50 H50 115.2 . . ?
C51 C50 H50 115.2 . . ?
N6 C51 C50 122.7(9) . . ?
N6 C51 C53 122.4(8) . . ?
C50 C51 C53 114.9(9) . . ?
C49 C52 H52A 109.9 . . ?
C49 C52 H52B 109.8 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 108.7 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.1 . . ?
C51 C53 H53B 109.6 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.8 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 120.8(9) . . ?
C55 C54 N6 120.4(10) . . ?
C59 C54 N6 118.5(10) . . ?
C54 C55 C56 117.7(10) . . ?
C54 C55 C60 122.6(9) . . ?
C56 C55 C60 119.8(10) . . ?
C57 C56 C55 122.5(11) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C56 C57 C58 120.3(10) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C59 119.6(10) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C54 C59 C58 119.1(11) . . ?
C54 C59 C63 120.8(9) . . ?
C58 C59 C63 120.1(10) . . ?
C55 C60 C61 110.3(9) . . ?
C55 C60 C62 114.3(9) . . ?
C61 C60 C62 110.7(11) . . ?
C55 C60 H60 107.1 . . ?
C61 C60 H60 107.1 . . ?
C62 C60 H60 107.1 . . ?
C60 C61 H61A 109.1 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.9 . . ?
C60 C62 H62B 108.8 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.6 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C65 109.0(13) . . ?
C64 C63 C59 114.1(12) . . ?
C65 C63 C59 114.4(11) . . ?
C64 C63 H63 106.2 . . ?
C65 C63 H63 106.2 . . ?
C59 C63 H63 106.2 . . ?
C63 C64 H64A 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 107.8 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 111.8 . . ?
C63 C65 H65B 106.9 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.7 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 N7 121.3(10) . . ?
C67 C66 H66 119.3 . . ?
N7 C66 H66 119.3 . . ?
C66 C67 C68 122.9(11) . . ?
C66 C67 H67 118.6 . . ?
C68 C67 H67 118.6 . . ?
N8 C68 C67 123.9(11) . . ?
N8 C68 C69 121.6(10) . . ?
C67 C68 C69 114.3(10) . . ?
C70 C69 C68 120.8(12) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
N7 C70 C69 124.4(12) . . ?
N7 C70 H70 117.8 . . ?
C69 C70 H70 117.8 . . ?
N8 C71 H71A 109.7 . . ?
N8 C71 H71B 110.3 . . ?
H71A C71 H71B 109.5 . . ?
N8 C71 H71C 108.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N8 C72 H72A 108.4 . . ?
N8 C72 H72B 108.3 . . ?
H72A C72 H72B 109.5 . . ?
N8 C72 H72C 111.7 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C13 N1 C1 119.3(9) . . ?
C13 N1 Ni2 125.2(8) . . ?
C1 N1 Ni2 115.5(7) . . ?
C15 N2 C18 120.5(8) . . ?
C15 N2 Ni2 123.6(6) . . ?
C18 N2 Ni2 115.6(6) . . ?
C34 N3 C30 113.7(10) . . ?
C34 N3 Ni2 120.8(8) . . ?
C30 N3 Ni2 125.5(7) . . ?
C32 N4 C36 121.1(12) . . ?
C32 N4 C35 120.8(11) . . ?
C36 N4 C35 118.0(11) . . ?
C49 N5 C37 117.2(8) . . ?
C49 N5 Ni1 126.3(7) . . ?
C37 N5 Ni1 116.4(6) . . ?
C51 N6 C54 119.3(8) . . ?
C51 N6 Ni1 123.5(6) . . ?
C54 N6 Ni1 116.9(7) . . ?
C70 N7 C66 116.1(10) . . ?
C70 N7 Ni1 119.8(8) . . ?
C66 N7 Ni1 123.8(8) . . ?
C68 N8 C71 120.4(10) . . ?
C68 N8 C72 121.9(11) . . ?
C71 N8 C72 117.4(11) . . ?
N5 Ni1 N6 97.4(4) . . ?
N5 Ni1 N7 151.5(4) . . ?
N6 Ni1 N7 111.0(4) . . ?
N1 Ni2 N2 96.0(4) . . ?
N1 Ni2 N3 153.4(4) . . ?
N2 Ni2 N3 110.6(3) . . ?
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
C1 C6 1.408(18) . ?
C1 C2 1.432(17) . ?
C1 N1 1.438(14) . ?
C2 C3 1.413(14) . ?
C2 C7 1.486(19) . ?
C3 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(15) . ?
C5 H5 0.9500 . ?
C6 C10 1.548(17) . ?
C7 C8 1.544(18) . ?
C7 C9 1.57(2) . ?
C7 H7 1.0000 . ?
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 C12 1.49(2) . ?
C10 C11 1.510(19) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.319(15) . ?
C13 C14 1.369(15) . ?
C13 C16 1.526(16) . ?
C14 C15 1.400(14) . ?
C14 H14 0.9500 . ?
C15 N2 1.317(13) . ?
C15 C17 1.517(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.399(17) . ?
C18 C23 1.423(15) . ?
C18 N2 1.448(12) . ?
C19 C20 1.394(15) . ?
C19 C24 1.531(16) . ?
C20 C21 1.394(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.38(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(16) . ?
C22 H22 0.9500 . ?
C23 C27 1.560(18) . ?
C24 C25 1.49(2) . ?
C24 C26 1.539(14) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.506(15) . ?
C27 C28 1.52(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N3 1.345(16) . ?
C30 C31 1.392(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(17) . ?
C31 H31 0.9500 . ?
C32 N4 1.349(15) . ?
C32 C33 1.38(2) . ?
C33 C34 1.359(19) . ?
C33 H33 0.9500 . ?
C34 N3 1.335(16) . ?
C34 H34 0.9500 . ?
C35 N4 1.469(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N4 1.458(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.389(16) . ?
C37 C38 1.419(15) . ?
C37 N5 1.437(13) . ?
C38 C39 1.382(15) . ?
C38 C43 1.527(18) . ?
C39 C40 1.366(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.414(14) . ?
C41 H41 0.9500 . ?
C42 C46 1.545(16) . ?
C43 C45 1.561(18) . ?
C43 C44 1.565(18) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.503(18) . ?
C46 C47 1.539(16) . ?
C46 H46 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 N5 1.359(13) . ?
C49 C50 1.389(14) . ?
C49 C52 1.488(13) . ?
C50 C51 1.421(13) . ?
C50 H50 0.9500 . ?
C51 N6 1.314(13) . ?
C51 C53 1.527(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.403(17) . ?
C54 C59 1.408(15) . ?
C54 N6 1.420(13) . ?
C55 C56 1.417(14) . ?
C55 C60 1.512(15) . ?
C56 C57 1.349(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(17) . ?
C57 H57 0.9500 . ?
C58 C59 1.420(14) . ?
C58 H58 0.9500 . ?
C59 C63 1.522(18) . ?
C60 C61 1.518(16) . ?
C60 C62 1.525(17) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.44(2) . ?
C63 C65 1.505(19) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.369(15) . ?
C66 N7 1.378(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(15) . ?
C67 H67 0.9500 . ?
C68 N8 1.352(14) . ?
C68 C69 1.405(18) . ?
C69 C70 1.362(18) . ?
C69 H69 0.9500 . ?
C70 N7 1.338(17) . ?
C70 H70 0.9500 . ?
C71 N8 1.450(17) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 N8 1.459(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N1 Ni2 1.878(9) . ?
N2 Ni2 1.925(8) . ?
N3 Ni2 1.954(9) . ?
N5 Ni1 1.851(8) . ?
N6 Ni1 1.918(9) . ?
N7 Ni1 1.947(9) . ?
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
C6 C1 C2 C3 2.6(15) . . . . ?
N1 C1 C2 C3 176.9(9) . . . . ?
C6 C1 C2 C7 -178.5(10) . . . . ?
N1 C1 C2 C7 -4.2(16) . . . . ?
C1 C2 C3 C4 -5.3(17) . . . . ?
C7 C2 C3 C4 175.8(11) . . . . ?
C2 C3 C4 C5 3.4(19) . . . . ?
C3 C4 C5 C6 1.3(18) . . . . ?
C4 C5 C6 C1 -3.7(16) . . . . ?
C4 C5 C6 C10 176.4(10) . . . . ?
C2 C1 C6 C5 1.7(15) . . . . ?
N1 C1 C6 C5 -172.7(9) . . . . ?
C2 C1 C6 C10 -178.5(10) . . . . ?
N1 C1 C6 C10 7.2(15) . . . . ?
C3 C2 C7 C8 -67.5(14) . . . . ?
C1 C2 C7 C8 113.6(12) . . . . ?
C3 C2 C7 C9 57.3(14) . . . . ?
C1 C2 C7 C9 -121.7(12) . . . . ?
C5 C6 C10 C12 72.9(15) . . . . ?
C1 C6 C10 C12 -107.0(14) . . . . ?
C5 C6 C10 C11 -48.4(16) . . . . ?
C1 C6 C10 C11 131.7(13) . . . . ?
N1 C13 C14 C15 -6.1(19) . . . . ?
C16 C13 C14 C15 174.2(10) . . . . ?
C13 C14 C15 N2 4.1(17) . . . . ?
C13 C14 C15 C17 -173.1(11) . . . . ?
C23 C18 C19 C20 -2.2(16) . . . . ?
N2 C18 C19 C20 172.9(10) . . . . ?
C23 C18 C19 C24 -177.8(10) . . . . ?
N2 C18 C19 C24 -2.7(15) . . . . ?
C18 C19 C20 C21 1.4(17) . . . . ?
C24 C19 C20 C21 177.1(11) . . . . ?
C19 C20 C21 C22 0.3(19) . . . . ?
C20 C21 C22 C23 -1.1(19) . . . . ?
C21 C22 C23 C18 0.2(17) . . . . ?
C21 C22 C23 C27 179.9(11) . . . . ?
C19 C18 C23 C22 1.4(16) . . . . ?
N2 C18 C23 C22 -173.8(10) . . . . ?
C19 C18 C23 C27 -178.3(10) . . . . ?
N2 C18 C23 C27 6.5(15) . . . . ?
C20 C19 C24 C25 -75.7(15) . . . . ?
C18 C19 C24 C25 99.9(15) . . . . ?
C20 C19 C24 C26 50.4(15) . . . . ?
C18 C19 C24 C26 -134.0(11) . . . . ?
C22 C23 C27 C29 29.4(16) . . . . ?
C18 C23 C27 C29 -150.9(12) . . . . ?
C22 C23 C27 C28 -96.4(13) . . . . ?
C18 C23 C27 C28 83.2(13) . . . . ?
N3 C30 C31 C32 -3.3(19) . . . . ?
C30 C31 C32 N4 -175.9(13) . . . . ?
C30 C31 C32 C33 5(2) . . . . ?
N4 C32 C33 C34 177.2(18) . . . . ?
C31 C32 C33 C34 -4(3) . . . . ?
C32 C33 C34 N3 0(3) . . . . ?
C42 C37 C38 C39 1.5(14) . . . . ?
N5 C37 C38 C39 -174.2(9) . . . . ?
C42 C37 C38 C43 178.2(9) . . . . ?
N5 C37 C38 C43 2.4(14) . . . . ?
C37 C38 C39 C40 -1.6(15) . . . . ?
C43 C38 C39 C40 -178.2(10) . . . . ?
C38 C39 C40 C41 -1.2(16) . . . . ?
C39 C40 C41 C42 4.0(16) . . . . ?
C38 C37 C42 C41 1.2(14) . . . . ?
N5 C37 C42 C41 177.0(9) . . . . ?
C38 C37 C42 C46 -179.3(9) . . . . ?
N5 C37 C42 C46 -3.5(14) . . . . ?
C40 C41 C42 C37 -4.0(15) . . . . ?
C40 C41 C42 C46 176.5(10) . . . . ?
C39 C38 C43 C45 -60.1(14) . . . . ?
C37 C38 C43 C45 123.3(11) . . . . ?
C39 C38 C43 C44 57.8(14) . . . . ?
C37 C38 C43 C44 -118.7(11) . . . . ?
C37 C42 C46 C48 103.8(12) . . . . ?
C41 C42 C46 C48 -76.7(13) . . . . ?
C37 C42 C46 C47 -133.5(11) . . . . ?
C41 C42 C46 C47 46.0(14) . . . . ?
N5 C49 C50 C51 5.3(19) . . . . ?
C52 C49 C50 C51 -170.2(12) . . . . ?
C49 C50 C51 N6 -4(2) . . . . ?
C49 C50 C51 C53 176.1(11) . . . . ?
C59 C54 C55 C56 -0.7(15) . . . . ?
N6 C54 C55 C56 -173.8(9) . . . . ?
C59 C54 C55 C60 178.7(10) . . . . ?
N6 C54 C55 C60 5.6(15) . . . . ?
C54 C55 C56 C57 0.2(16) . . . . ?
C60 C55 C56 C57 -179.3(10) . . . . ?
C55 C56 C57 C58 1.0(17) . . . . ?
C56 C57 C58 C59 -1.7(16) . . . . ?
C55 C54 C59 C58 0.0(15) . . . . ?
N6 C54 C59 C58 173.2(9) . . . . ?
C55 C54 C59 C63 178.6(10) . . . . ?
N6 C54 C59 C63 -8.2(15) . . . . ?
C57 C58 C59 C54 1.2(15) . . . . ?
C57 C58 C59 C63 -177.4(10) . . . . ?
C54 C55 C60 C61 -103.4(12) . . . . ?
C56 C55 C60 C61 76.0(13) . . . . ?
C54 C55 C60 C62 131.2(11) . . . . ?
C56 C55 C60 C62 -49.4(14) . . . . ?
C54 C59 C63 C64 -83.9(14) . . . . ?
C58 C59 C63 C64 94.7(14) . . . . ?
C54 C59 C63 C65 149.7(11) . . . . ?
C58 C59 C63 C65 -31.8(16) . . . . ?
N7 C66 C67 C68 2.6(18) . . . . ?
C66 C67 C68 N8 179.8(12) . . . . ?
C66 C67 C68 C69 -5(2) . . . . ?
N8 C68 C69 C70 -179.5(17) . . . . ?
C67 C68 C69 C70 6(3) . . . . ?
C68 C69 C70 N7 -3(3) . . . . ?
C14 C13 N1 C1 177.5(11) . . . . ?
C16 C13 N1 C1 -2.9(17) . . . . ?
C14 C13 N1 Ni2 -0.9(17) . . . . ?
C16 C13 N1 Ni2 178.7(8) . . . . ?
C6 C1 N1 C13 -95.8(13) . . . . ?
C2 C1 N1 C13 89.8(13) . . . . ?
C6 C1 N1 Ni2 82.7(11) . . . . ?
C2 C1 N1 Ni2 -91.7(11) . . . . ?
C14 C15 N2 C18 -169.3(10) . . . . ?
C17 C15 N2 C18 7.9(15) . . . . ?
C14 C15 N2 Ni2 4.4(14) . . . . ?
C17 C15 N2 Ni2 -178.5(7) . . . . ?
C19 C18 N2 C15 74.5(14) . . . . ?
C23 C18 N2 C15 -110.2(11) . . . . ?
C19 C18 N2 Ni2 -99.7(9) . . . . ?
C23 C18 N2 Ni2 75.6(11) . . . . ?
C33 C34 N3 C30 1(3) . . . . ?
C33 C34 N3 Ni2 -176.5(17) . . . . ?
C31 C30 N3 C34 0.1(19) . . . . ?
C31 C30 N3 Ni2 178.0(9) . . . . ?
C33 C32 N4 C36 -1(2) . . . . ?
C31 C32 N4 C36 179.9(15) . . . . ?
C33 C32 N4 C35 178.4(17) . . . . ?
C31 C32 N4 C35 -1(2) . . . . ?
C50 C49 N5 C37 -175.4(10) . . . . ?
C52 C49 N5 C37 0.0(17) . . . . ?
C50 C49 N5 Ni1 1.0(16) . . . . ?
C52 C49 N5 Ni1 176.4(9) . . . . ?
C42 C37 N5 C49 92.2(12) . . . . ?
C38 C37 N5 C49 -92.0(12) . . . . ?
C42 C37 N5 Ni1 -84.6(9) . . . . ?
C38 C37 N5 Ni1 91.3(10) . . . . ?
C50 C51 N6 C54 170.8(11) . . . . ?
C53 C51 N6 C54 -9.7(16) . . . . ?
C50 C51 N6 Ni1 -2.7(16) . . . . ?
C53 C51 N6 Ni1 176.8(8) . . . . ?
C55 C54 N6 C51 -75.3(13) . . . . ?
C59 C54 N6 C51 111.4(12) . . . . ?
C55 C54 N6 Ni1 98.6(10) . . . . ?
C59 C54 N6 Ni1 -74.7(11) . . . . ?
C69 C70 N7 C66 0(3) . . . . ?
C69 C70 N7 Ni1 174.1(17) . . . . ?
C67 C66 N7 C70 0.4(19) . . . . ?
C67 C66 N7 Ni1 -173.5(9) . . . . ?
C67 C68 N8 C71 -5.9(19) . . . . ?
C69 C68 N8 C71 179.7(14) . . . . ?
C67 C68 N8 C72 -179.0(13) . . . . ?
C69 C68 N8 C72 7(2) . . . . ?
C49 N5 Ni1 N6 -5.5(10) . . . . ?
C37 N5 Ni1 N6 170.9(7) . . . . ?
C49 N5 Ni1 N7 168.3(10) . . . . ?
C37 N5 Ni1 N7 -15.4(13) . . . . ?
C51 N6 Ni1 N5 6.3(10) . . . . ?
C54 N6 Ni1 N5 -167.3(8) . . . . ?
C51 N6 Ni1 N7 -170.5(9) . . . . ?
C54 N6 Ni1 N7 15.9(9) . . . . ?
C70 N7 Ni1 N5 -37.0(18) . . . . ?
C66 N7 Ni1 N5 136.7(9) . . . . ?
C70 N7 Ni1 N6 136.4(13) . . . . ?
C66 N7 Ni1 N6 -49.9(11) . . . . ?
C13 N1 Ni2 N2 6.5(11) . . . . ?
C1 N1 Ni2 N2 -172.0(8) . . . . ?
C13 N1 Ni2 N3 -170.2(10) . . . . ?
C1 N1 Ni2 N3 11.4(15) . . . . ?
C15 N2 Ni2 N1 -8.1(9) . . . . ?
C18 N2 Ni2 N1 165.9(8) . . . . ?
C15 N2 Ni2 N3 170.3(8) . . . . ?
C18 N2 Ni2 N3 -15.7(9) . . . . ?
C34 N3 Ni2 N1 42.9(18) . . . . ?
C30 N3 Ni2 N1 -134.7(10) . . . . ?
C34 N3 Ni2 N2 -133.5(12) . . . . ?
C30 N3 Ni2 N2 48.8(11) . . . . ?
