#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:38:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178957 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/86/4118609.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_4118609
loop_
_publ_author_name
'Ryan M. Stolley'
'Hung A. Duong'
'David R. Thomas'
'Janis Louie'
_publ_section_title
;
 The Discovery of [Ni(NHC)RCN]2 Species and Their Role as Cycloaddition
 Catalysts for the Formation of Pyridines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15154
_journal_page_last               15162
_journal_paper_doi               10.1021/ja3075924
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C58 H78 N6 Ni2'
_chemical_formula_sum            'C58 H78 N6 Ni2'
_chemical_formula_weight         976.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.8909(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3602(3)
_cell_length_b                   12.0810(2)
_cell_length_c                   15.8793(3)
_cell_measurement_reflns_used    27041
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2705.21(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11677
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.8665
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+1.5746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                4861
_reflns_number_total             6184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3075924_si_002.cif
_cod_data_source_block           jl009
_cod_database_code               4118609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.002445(18) -0.02569(2) 0.419079(15) 0.02086(9) Uani 1 1 d .
N1 N 0.13054(12) 0.02909(13) 0.30122(10) 0.0217(3) Uani 1 1 d .
N2 N 0.05249(12) -0.11928(13) 0.26255(10) 0.0221(4) Uani 1 1 d .
N3 N -0.09409(13) -0.04992(16) 0.48876(11) 0.0298(4) Uani 1 1 d .
C1 C 0.09705(16) 0.22151(17) 0.32985(13) 0.0271(4) Uani 1 1 d .
C2 C 0.12490(18) 0.31880(19) 0.37366(16) 0.0342(5) Uani 1 1 d .
C3 C 0.21225(18) 0.32751(19) 0.42778(15) 0.0353(5) Uani 1 1 d .
C4 C 0.27521(17) 0.23984(19) 0.43615(14) 0.0306(5) Uani 1 1 d .
C5 C 0.25147(15) 0.14025(17) 0.39347(12) 0.0244(4) Uani 1 1 d .
C6 C 0.16066(15) 0.13250(16) 0.34249(12) 0.0225(4) Uani 1 1 d .
C7 C 0.00207(17) 0.2166(2) 0.26818(15) 0.0354(5) Uani 1 1 d .
C8 C 0.0027(3) 0.2934(3) 0.19144(19) 0.0663(9) Uani 1 1 d .
H8A H 0.0548 0.2726 0.1627 0.099 Uiso 1 1 calc R
H8B H 0.0114 0.3701 0.2115 0.099 Uiso 1 1 calc R
H8C H -0.0577 0.2868 0.1510 0.099 Uiso 1 1 calc R
C9 C -0.08072(19) 0.2435(3) 0.3117(2) 0.0547(7) Uani 1 1 d .
H9A H -0.0807 0.1923 0.3596 0.082 Uiso 1 1 calc R
H9B H -0.1403 0.2358 0.2703 0.082 Uiso 1 1 calc R
H9C H -0.0746 0.3196 0.3333 0.082 Uiso 1 1 calc R
C10 C 0.32107(16) 0.04373(19) 0.40169(15) 0.0313(5) Uani 1 1 d .
C11 C 0.42341(17) 0.0808(2) 0.40871(18) 0.0442(6) Uani 1 1 d .
H11A H 0.4283 0.1304 0.3609 0.066 Uiso 1 1 calc R
H11B H 0.4639 0.0160 0.4067 0.066 Uiso 1 1 calc R
H11C H 0.4440 0.1201 0.4631 0.066 Uiso 1 1 calc R
C12 C 0.3102(2) -0.0329(2) 0.4749(2) 0.0590(9) Uani 1 1 d .
H12A H 0.2437 -0.0550 0.4691 0.089 Uiso 1 1 calc R
H12B H 0.3305 0.0056 0.5296 0.089 Uiso 1 1 calc R
H12C H 0.3496 -0.0989 0.4733 0.089 Uiso 1 1 calc R
C13 C 0.16217(17) -0.01120(19) 0.22924(14) 0.0290(5) Uani 1 1 d .
C14 C 0.11366(16) -0.10328(19) 0.20571(14) 0.0292(5) Uani 1 1 d .
C15 C 0.06135(14) -0.03684(15) 0.32414(12) 0.0198(4) Uani 1 1 d .
C16 C -0.02060(15) -0.20236(17) 0.24766(13) 0.0246(4) Uani 1 1 d .
C17 C -0.09430(17) -0.1882(2) 0.17693(14) 0.0344(5) Uani 1 1 d .
C18 C -0.16036(19) -0.2741(3) 0.15893(19) 0.0513(8) Uani 1 1 d .
C19 C -0.1539(2) -0.3670(3) 0.2089(2) 0.0564(9) Uani 1 1 d .
C20 C -0.0823(2) -0.3773(2) 0.2798(2) 0.0474(7) Uani 1 1 d .
C21 C -0.01332(16) -0.29504(17) 0.30138(14) 0.0308(5) Uani 1 1 d .
C22 C -0.1050(2) -0.0832(3) 0.12393(15) 0.0477(7) Uani 1 1 d .
C23 C -0.1051(3) -0.1068(4) 0.02927(18) 0.0830(12) Uani 1 1 d .
H23A H -0.1103 -0.0370 -0.0027 0.125 Uiso 1 1 calc R
H23B H -0.1591 -0.1545 0.0060 0.125 Uiso 1 1 calc R
H23C H -0.0460 -0.1442 0.0238 0.125 Uiso 1 1 calc R
C24 C -0.1931(3) -0.0184(3) 0.1360(2) 0.0816(12) Uani 1 1 d .
H24A H -0.2497 -0.0637 0.1169 0.122 Uiso 1 1 calc R
H24B H -0.1977 0.0499 0.1022 0.122 Uiso 1 1 calc R
H24C H -0.1882 0.0000 0.1968 0.122 Uiso 1 1 calc R
C25 C 0.06718(19) -0.3051(2) 0.37742(15) 0.0370(5) Uani 1 1 d .
C26 C 0.1540(2) -0.3556(2) 0.34846(19) 0.0523(7) Uani 1 1 d .
H26A H 0.1735 -0.3078 0.3051 0.078 Uiso 1 1 calc R
H26B H 0.1378 -0.4291 0.3240 0.078 Uiso 1 1 calc R
H26C H 0.2061 -0.3621 0.3979 0.078 Uiso 1 1 calc R
C27 C 0.0413(3) -0.3719(2) 0.45179(19) 0.0590(8) Uani 1 1 d .
H27A H -0.0152 -0.3398 0.4685 0.089 Uiso 1 1 calc R
H27B H 0.0943 -0.3699 0.5008 0.089 Uiso 1 1 calc R
H27C H 0.0283 -0.4488 0.4337 0.089 Uiso 1 1 calc R
C28 C -0.11635(14) -0.08753(17) 0.41600(13) 0.0249(4) Uani 1 1 d .
C29 C -0.20053(16) -0.14990(19) 0.36829(14) 0.0325(5) Uani 1 1 d .
H29A H -0.2130 -0.1271 0.3080 0.049 Uiso 1 1 calc R
H29B H -0.2562 -0.1338 0.3937 0.049 Uiso 1 1 calc R
H29C H -0.1873 -0.2295 0.3721 0.049 Uiso 1 1 calc R
H2 H 0.0818(18) 0.379(2) 0.3683(15) 0.038(7) Uiso 1 1 d .
H3 H 0.2283(19) 0.394(2) 0.4568(16) 0.042(7) Uiso 1 1 d .
H4 H 0.3369(18) 0.245(2) 0.4718(16) 0.036(7) Uiso 1 1 d .
H7 H -0.0089(17) 0.146(2) 0.2484(15) 0.030(6) Uiso 1 1 d .
H10 H 0.308(2) 0.001(2) 0.3480(19) 0.046(8) Uiso 1 1 d .
H13 H 0.2057(19) 0.025(2) 0.2050(17) 0.038(7) Uiso 1 1 d .
H14 H 0.1158(19) -0.151(2) 0.1608(17) 0.046(7) Uiso 1 1 d .
H18 H -0.210(2) -0.268(2) 0.1106(18) 0.050(8) Uiso 1 1 d .
H19 H -0.200(2) -0.424(3) 0.196(2) 0.072(10) Uiso 1 1 d .
H20 H -0.079(2) -0.444(3) 0.3146(19) 0.056(9) Uiso 1 1 d .
H22 H -0.053(2) -0.039(2) 0.1434(19) 0.054(9) Uiso 1 1 d .
H25 H 0.0831(17) -0.230(2) 0.3998(15) 0.031(6) Uiso 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
C28 Ni1 C15 120.29(8) . .
C28 Ni1 N3 37.47(8) . .
C15 Ni1 N3 157.68(8) . .
C28 Ni1 N3 132.83(8) . 3_556
C15 Ni1 N3 106.77(8) . 3_556
N3 Ni1 N3 95.37(7) . 3_556
C28 Ni1 Ni1 85.83(6) . 3_556
C15 Ni1 Ni1 153.65(6) . 3_556
N3 Ni1 Ni1 48.37(5) . 3_556
N3 Ni1 Ni1 47.00(5) 3_556 3_556
C15 N1 C13 112.22(17) . .
C15 N1 C6 123.53(16) . .
C13 N1 C6 124.05(17) . .
C15 N2 C14 111.99(17) . .
C15 N2 C16 125.77(16) . .
C14 N2 C16 121.48(16) . .
C28 N3 Ni1 66.93(12) . .
C28 N3 Ni1 151.53(16) . 3_556
Ni1 N3 Ni1 84.63(7) . 3_556
C2 C1 C6 117.4(2) . .
C2 C1 C7 119.6(2) . .
C6 C1 C7 122.88(19) . .
C3 C2 C1 121.2(2) . .
C3 C2 H2 119.6(15) . .
C1 C2 H2 119.1(15) . .
C4 C3 C2 120.1(2) . .
C4 C3 H3 121.1(16) . .
C2 C3 H3 118.8(16) . .
C3 C4 C5 121.3(2) . .
C3 C4 H4 121.7(15) . .
C5 C4 H4 116.9(15) . .
C4 C5 C6 117.0(2) . .
C4 C5 C10 121.5(2) . .
C6 C5 C10 121.42(19) . .
C1 C6 C5 122.80(19) . .
C1 C6 N1 118.00(18) . .
C5 C6 N1 119.19(18) . .
C9 C7 C1 112.5(2) . .
C9 C7 C8 110.8(2) . .
C1 C7 C8 110.4(2) . .
C9 C7 H7 105.0(15) . .
C1 C7 H7 109.4(15) . .
C8 C7 H7 108.7(15) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C10 C11 111.2(2) . .
C12 C10 C5 111.8(2) . .
C11 C10 C5 112.9(2) . .
C12 C10 H10 108.0(16) . .
C11 C10 H10 104.1(17) . .
C5 C10 H10 108.4(16) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N1 106.75(19) . .
C14 C13 H13 130.5(16) . .
N1 C13 H13 122.7(16) . .
C13 C14 N2 107.26(18) . .
C13 C14 H14 130.5(17) . .
N2 C14 H14 122.2(17) . .
N1 C15 N2 101.79(15) . .
N1 C15 Ni1 129.19(14) . .
N2 C15 Ni1 128.81(14) . .
C21 C16 C17 123.0(2) . .
C21 C16 N2 119.32(19) . .
C17 C16 N2 117.62(19) . .
C18 C17 C16 117.0(2) . .
C18 C17 C22 121.0(2) . .
C16 C17 C22 122.0(2) . .
C19 C18 C17 121.4(3) . .
C19 C18 H18 119.6(18) . .
C17 C18 H18 119.0(18) . .
C18 C19 C20 120.4(3) . .
C18 C19 H19 120(2) . .
C20 C19 H19 119(2) . .
C19 C20 C21 121.3(3) . .
C19 C20 H20 119.0(18) . .
C21 C20 H20 119.7(19) . .
C20 C21 C16 116.8(2) . .
C20 C21 C25 122.5(2) . .
C16 C21 C25 120.6(2) . .
C17 C22 C24 111.0(3) . .
C17 C22 C23 111.7(3) . .
C24 C22 C23 111.8(3) . .
C17 C22 H22 107.9(18) . .
C24 C22 H22 107.5(19) . .
C23 C22 H22 106.7(19) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 C27 113.5(2) . .
C21 C25 C26 109.6(2) . .
C27 C25 C26 110.5(2) . .
C21 C25 H25 107.8(14) . .
C27 C25 H25 106.2(14) . .
C26 C25 H25 109.2(14) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 C29 134.6(2) . .
N3 C28 Ni1 75.60(13) . .
C29 C28 Ni1 149.76(16) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C28 1.854(2) .
Ni1 C15 1.8677(19) .
Ni1 N3 1.9523(17) .
Ni1 N3 1.9951(18) 3_556
Ni1 Ni1 2.6576(5) 3_556
N1 C15 1.375(2) .
N1 C13 1.395(3) .
N1 C6 1.439(3) .
N2 C15 1.385(2) .
N2 C14 1.387(3) .
N2 C16 1.439(3) .
N3 C28 1.226(3) .
N3 Ni1 1.9951(18) 3_556
C1 C2 1.386(3) .
C1 C6 1.401(3) .
C1 C7 1.523(3) .
C2 C3 1.384(4) .
C2 H2 0.95(3) .
C3 C4 1.383(3) .
C3 H3 0.93(3) .
C4 C5 1.391(3) .
C4 H4 0.96(3) .
C5 C6 1.402(3) .
C5 C10 1.525(3) .
C7 C9 1.519(4) .
C7 C8 1.533(4) .
C7 H7 0.92(2) .
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 1.517(3) .
C10 C11 1.520(3) .
C10 H10 0.99(3) .
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 C14 1.328(3) .
C13 H13 0.90(3) .
C14 H14 0.92(3) .
C16 C21 1.399(3) .
C16 C17 1.401(3) .
C17 C18 1.399(4) .
C17 C22 1.514(4) .
C18 C19 1.367(5) .
C18 H18 0.95(3) .
C19 C20 1.379(5) .
C19 H19 0.95(4) .
C20 C21 1.399(3) .
C20 H20 0.97(3) .
C21 C25 1.510(3) .
C22 C24 1.530(4) .
C22 C23 1.530(4) .
C22 H22 0.93(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.533(3) .
C25 C26 1.534(3) .
C25 H25 0.98(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.502(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
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_4
C15 Ni1 N3 C28 -6.0(3) . .
N3 Ni1 N3 C28 -178.65(17) 3_556 .
Ni1 Ni1 N3 C28 -178.65(17) 3_556 .
C28 Ni1 N3 Ni1 178.65(17) . 3_556
C15 Ni1 N3 Ni1 172.65(19) . 3_556
N3 Ni1 N3 Ni1 0.0 3_556 3_556
C6 C1 C2 C3 0.0(3) . .
C7 C1 C2 C3 -177.6(2) . .
C1 C2 C3 C4 2.8(4) . .
C2 C3 C4 C5 -2.4(3) . .
C3 C4 C5 C6 -0.7(3) . .
C3 C4 C5 C10 179.3(2) . .
C2 C1 C6 C5 -3.3(3) . .
C7 C1 C6 C5 174.2(2) . .
C2 C1 C6 N1 176.56(18) . .
C7 C1 C6 N1 -5.9(3) . .
C4 C5 C6 C1 3.6(3) . .
C10 C5 C6 C1 -176.39(19) . .
C4 C5 C6 N1 -176.25(17) . .
C10 C5 C6 N1 3.8(3) . .
C15 N1 C6 C1 -69.2(2) . .
C13 N1 C6 C1 105.2(2) . .
C15 N1 C6 C5 110.6(2) . .
C13 N1 C6 C5 -74.9(3) . .
C2 C1 C7 C9 -58.3(3) . .
C6 C1 C7 C9 124.2(2) . .
C2 C1 C7 C8 66.0(3) . .
C6 C1 C7 C8 -111.5(3) . .
C4 C5 C10 C12 90.8(3) . .
C6 C5 C10 C12 -89.2(3) . .
C4 C5 C10 C11 -35.5(3) . .
C6 C5 C10 C11 144.5(2) . .
C15 N1 C13 C14 -0.1(3) . .
C6 N1 C13 C14 -175.15(19) . .
N1 C13 C14 N2 0.2(3) . .
C15 N2 C14 C13 -0.2(3) . .
C16 N2 C14 C13 170.4(2) . .
C13 N1 C15 N2 0.0(2) . .
C6 N1 C15 N2 175.07(17) . .
C13 N1 C15 Ni1 175.09(16) . .
C6 N1 C15 Ni1 -9.9(3) . .
C14 N2 C15 N1 0.1(2) . .
C16 N2 C15 N1 -169.97(18) . .
C14 N2 C15 Ni1 -174.99(16) . .
C16 N2 C15 Ni1 14.9(3) . .
C28 Ni1 C15 N1 156.72(17) . .
N3 Ni1 C15 N1 160.94(19) . .
N3 Ni1 C15 N1 -26.7(2) 3_556 .
Ni1 Ni1 C15 N1 -31.5(3) 3_556 .
C28 Ni1 C15 N2 -29.5(2) . .
N3 Ni1 C15 N2 -25.3(3) . .
N3 Ni1 C15 N2 147.09(17) 3_556 .
Ni1 Ni1 C15 N2 142.30(13) 3_556 .
C15 N2 C16 C21 -79.6(3) . .
C14 N2 C16 C21 111.2(2) . .
C15 N2 C16 C17 103.0(2) . .
C14 N2 C16 C17 -66.2(3) . .
C21 C16 C17 C18 -2.6(3) . .
N2 C16 C17 C18 174.66(19) . .
C21 C16 C17 C22 175.1(2) . .
N2 C16 C17 C22 -7.7(3) . .
C16 C17 C18 C19 0.9(4) . .
C22 C17 C18 C19 -176.8(2) . .
C17 C18 C19 C20 1.2(4) . .
C18 C19 C20 C21 -1.6(4) . .
C19 C20 C21 C16 0.0(3) . .
C19 C20 C21 C25 -178.6(2) . .
C17 C16 C21 C20 2.2(3) . .
N2 C16 C21 C20 -175.02(19) . .
C17 C16 C21 C25 -179.2(2) . .
N2 C16 C21 C25 3.5(3) . .
C18 C17 C22 C24 66.1(3) . .
C16 C17 C22 C24 -111.4(3) . .
C18 C17 C22 C23 -59.4(4) . .
C16 C17 C22 C23 123.0(3) . .
C20 C21 C25 C27 -31.0(3) . .
C16 C21 C25 C27 150.5(2) . .
C20 C21 C25 C26 93.0(3) . .
C16 C21 C25 C26 -85.5(3) . .
Ni1 N3 C28 C29 178.8(3) . .
Ni1 N3 C28 C29 176.0(2) 3_556 .
Ni1 N3 C28 Ni1 -2.8(4) 3_556 .
C15 Ni1 C28 N3 177.37(13) . .
N3 Ni1 C28 N3 1.8(2) 3_556 .
Ni1 Ni1 C28 N3 1.01(13) 3_556 .
C15 Ni1 C28 C29 -0.9(4) . .
N3 Ni1 C28 C29 -178.3(4) . .
N3 Ni1 C28 C29 -176.5(3) 3_556 .
Ni1 Ni1 C28 C29 -177.3(3) 3_556 .
