#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002102.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_7002102
loop_
_publ_author_name
'Berding, Joris'
'van Dijkman, Thomas F.'
'Lutz, Martin'
'Spek, Anthony L.'
'Bouwman, Elisabeth'
_publ_section_title
;
 N-donor functionalized N-heterocyclic carbene nickel(II) complexes in
 the Kumada coupling
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6948
_journal_paper_doi               10.1039/b905036a
_journal_year                    2009
_chemical_formula_moiety         'C44 H34 N8 Ni'
_chemical_formula_sum            'C44 H34 N8 Ni'
_chemical_formula_weight         733.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.7758(8)
_cell_angle_beta                 103.2347(6)
_cell_angle_gamma                95.7404(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5841(1)
_cell_length_b                   13.4533(2)
_cell_length_c                   15.7310(2)
_cell_measurement_reflns_used    55881
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     2393.36(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, Sortav, Squeeze'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44462
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         10861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0404
_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)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                7719
_reflns_number_total             10861
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b905036a.txt
_cod_data_source_block           s4144a
_cod_database_code               7002102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.0000 0.0000 0.04160(10) Uani 1 2 d S . .
N11 N 0.07704(12) 0.18095(13) -0.05449(10) 0.0462(4) Uani 1 1 d . . .
C12 C 0.08547(13) 0.12968(15) 0.00666(11) 0.0451(4) Uani 1 1 d . . .
N13 N 0.16504(12) 0.19580(14) 0.08537(10) 0.0521(4) Uani 1 1 d . . .
C14 C 0.20576(15) 0.28923(17) 0.07503(15) 0.0579(5) Uani 1 1 d . . .
C15 C 0.14953(16) 0.28023(18) -0.01361(15) 0.0581(5) Uani 1 1 d . . .
C16 C -0.00344(15) 0.14471(16) -0.14725(11) 0.0497(4) Uani 1 1 d . . .
H16A H -0.0186 0.0651 -0.1752 0.060 Uiso 1 1 calc R . .
H16B H 0.0293 0.1717 -0.1887 0.060 Uiso 1 1 calc R . .
C17 C 0.18767(15) 0.17290(19) 0.17153(13) 0.0597(5) Uani 1 1 d . . .
H17A H 0.2365 0.2362 0.2247 0.072 Uiso 1 1 calc R . .
H17B H 0.2262 0.1111 0.1637 0.072 Uiso 1 1 calc R . .
C18 C 0.08028(15) 0.14724(17) 0.19192(12) 0.0538(5) Uani 1 1 d . . .
N19 N 0.06410(13) 0.18863(16) 0.27571(10) 0.0658(5) Uani 1 1 d . . .
N110 N -0.00925(11) 0.08001(13) 0.12128(9) 0.0453(4) Uani 1 1 d . . .
C111 C -0.09297(14) 0.07971(16) 0.16414(11) 0.0460(4) Uani 1 1 d . . .
C112 C -0.20448(16) 0.02830(17) 0.12976(14) 0.0535(5) Uani 1 1 d . . .
H112 H -0.2364 -0.0157 0.0652 0.064 Uiso 1 1 calc R . .
C113 C -0.26682(18) 0.04402(19) 0.19361(16) 0.0642(5) Uani 1 1 d . . .
H113 H -0.3428 0.0092 0.1724 0.077 Uiso 1 1 calc R . .
C114 C -0.2209(2) 0.1096(2) 0.28814(15) 0.0684(6) Uani 1 1 d . . .
H114 H -0.2660 0.1185 0.3300 0.082 Uiso 1 1 calc R . .
C115 C -0.11174(19) 0.1615(2) 0.32181(14) 0.0677(6) Uani 1 1 d . . .
H115 H -0.0811 0.2072 0.3861 0.081 Uiso 1 1 calc R . .
C116 C -0.04753(16) 0.14538(18) 0.25961(12) 0.0575(5) Uani 1 1 d . . .
C117 C -0.11162(15) 0.18283(15) -0.14340(11) 0.0475(4) Uani 1 1 d . . .
C118 C -0.17337(17) 0.15872(18) -0.08847(14) 0.0580(5) Uani 1 1 d . . .
H118 H -0.1461 0.1200 -0.0503 0.070 Uiso 1 1 calc R . .
C119 C -0.27469(17) 0.1904(2) -0.08856(15) 0.0674(6) Uani 1 1 d . . .
H119 H -0.3159 0.1752 -0.0494 0.081 Uiso 1 1 calc R . .
C120 C -0.31573(18) 0.24432(19) -0.14577(15) 0.0693(6) Uani 1 1 d . . .
H120 H -0.3859 0.2649 -0.1470 0.083 Uiso 1 1 calc R . .
C121 C -0.25494(19) 0.26810(18) -0.20085(14) 0.0667(6) Uani 1 1 d . . .
H121 H -0.2832 0.3051 -0.2403 0.080 Uiso 1 1 calc R . .
C122 C -0.15256(17) 0.23840(16) -0.19917(12) 0.0546(5) Uani 1 1 d . . .
H122 H -0.1102 0.2563 -0.2366 0.066 Uiso 1 1 calc R . .
C123 C 0.1673(2) 0.3621(2) -0.0473(2) 0.0763(7) Uani 1 1 d . . .
H123 H 0.1279 0.3553 -0.1088 0.092 Uiso 1 1 calc R . .
C124 C 0.2433(3) 0.4515(2) 0.0115(3) 0.0976(9) Uani 1 1 d . . .
H124 H 0.2580 0.5084 -0.0096 0.117 Uiso 1 1 calc R . .
C125 C 0.2996(2) 0.4625(2) 0.1005(3) 0.0968(9) Uani 1 1 d . . .
H125 H 0.3512 0.5274 0.1393 0.116 Uiso 1 1 calc R . .
C126 C 0.28459(17) 0.3825(2) 0.13686(19) 0.0801(8) Uani 1 1 d . . .
H126 H 0.3244 0.3903 0.1986 0.096 Uiso 1 1 calc R . .
Ni2 Ni 0.5000 0.0000 0.5000 0.03143(8) Uani 1 2 d S . .
N21 N 0.26201(10) 0.01922(10) 0.44271(8) 0.0335(3) Uani 1 1 d . . .
C22 C 0.34176(12) -0.03260(12) 0.47032(10) 0.0335(3) Uani 1 1 d . . .
N23 N 0.28805(10) -0.12665(10) 0.46706(8) 0.0343(3) Uani 1 1 d . . .
C24 C 0.17318(12) -0.13497(13) 0.43940(10) 0.0365(4) Uani 1 1 d . . .
C25 C 0.15695(12) -0.04119(13) 0.42391(10) 0.0344(3) Uani 1 1 d . . .
C26 C 0.28044(13) 0.12369(13) 0.43349(11) 0.0376(4) Uani 1 1 d . . .
H26A H 0.3134 0.1799 0.4971 0.045 Uiso 1 1 calc R . .
H26B H 0.2075 0.1389 0.4069 0.045 Uiso 1 1 calc R . .
C27 C 0.34818(14) -0.21018(14) 0.48113(12) 0.0412(4) Uani 1 1 d . . .
H27A H 0.2948 -0.2782 0.4624 0.049 Uiso 1 1 calc R . .
H27B H 0.3888 -0.1880 0.5485 0.049 Uiso 1 1 calc R . .
C28 C 0.42815(13) -0.22709(13) 0.42337(11) 0.0379(4) Uani 1 1 d . . .
N29 N 0.44170(12) -0.32345(11) 0.37177(11) 0.0479(4) Uani 1 1 d . . .
N210 N 0.48998(10) -0.14218(10) 0.41908(9) 0.0348(3) Uani 1 1 d . . .
C211 C 0.54760(13) -0.18703(14) 0.35554(11) 0.0401(4) Uani 1 1 d . . .
C212 C 0.62135(14) -0.14049(16) 0.31876(12) 0.0475(4) Uani 1 1 d . . .
H212 H 0.6408 -0.0647 0.3370 0.057 Uiso 1 1 calc R . .
C213 C 0.66440(16) -0.21077(19) 0.25446(14) 0.0658(6) Uani 1 1 d . . .
H213 H 0.7139 -0.1821 0.2274 0.079 Uiso 1 1 calc R . .
C214 C 0.63777(19) -0.3216(2) 0.22821(17) 0.0794(7) Uani 1 1 d . . .
H214 H 0.6706 -0.3666 0.1848 0.095 Uiso 1 1 calc R . .
C215 C 0.56530(18) -0.36759(18) 0.26339(17) 0.0727(7) Uani 1 1 d . . .
H215 H 0.5469 -0.4436 0.2446 0.087 Uiso 1 1 calc R . .
C216 C 0.51916(15) -0.29934(14) 0.32786(13) 0.0505(5) Uani 1 1 d . . .
C217 C 0.35500(13) 0.13206(14) 0.37264(11) 0.0390(4) Uani 1 1 d . . .
C218 C 0.37665(14) 0.04388(16) 0.30719(12) 0.0447(4) Uani 1 1 d . . .
H218 H 0.3445 -0.0268 0.2993 0.054 Uiso 1 1 calc R . .
C219 C 0.44547(16) 0.05822(19) 0.25272(14) 0.0576(5) Uani 1 1 d . . .
H219 H 0.4608 -0.0026 0.2082 0.069 Uiso 1 1 calc R . .
C220 C 0.49113(16) 0.1598(2) 0.26314(16) 0.0635(6) Uani 1 1 d . . .
H220 H 0.5386 0.1692 0.2262 0.076 Uiso 1 1 calc R . .
C221 C 0.46867(15) 0.24844(19) 0.32682(16) 0.0588(5) Uani 1 1 d . . .
H221 H 0.4989 0.3189 0.3328 0.071 Uiso 1 1 calc R . .
C222 C 0.40159(14) 0.23422(16) 0.38233(13) 0.0472(4) Uani 1 1 d . . .
H222 H 0.3876 0.2954 0.4274 0.057 Uiso 1 1 calc R . .
C223 C 0.05057(13) -0.02236(15) 0.39424(11) 0.0423(4) Uani 1 1 d . . .
H223 H 0.0389 0.0417 0.3837 0.051 Uiso 1 1 calc R . .
C224 C -0.03719(14) -0.10173(17) 0.38094(11) 0.0499(5) Uani 1 1 d . . .
H224 H -0.1111 -0.0920 0.3606 0.060 Uiso 1 1 calc R . .
C225 C -0.02042(14) -0.19520(17) 0.39649(12) 0.0509(5) Uani 1 1 d . . .
H225 H -0.0831 -0.2476 0.3865 0.061 Uiso 1 1 calc R . .
C226 C 0.08476(14) -0.21392(15) 0.42596(11) 0.0450(4) Uani 1 1 d . . .
H226 H 0.0961 -0.2780 0.4366 0.054 Uiso 1 1 calc R . .
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
N110 Ni1 N110 180.0 . 2 ?
N110 Ni1 C12 93.59(7) . 2 ?
N110 Ni1 C12 86.41(7) 2 2 ?
N110 Ni1 C12 86.41(7) . . ?
N110 Ni1 C12 93.59(7) 2 . ?
C12 Ni1 C12 180.0 2 . ?
C12 N11 C15 110.47(15) . . ?
C12 N11 C16 126.04(16) . . ?
C15 N11 C16 123.23(16) . . ?
N11 C12 N13 105.58(16) . . ?
N11 C12 Ni1 131.53(13) . . ?
N13 C12 Ni1 122.60(13) . . ?
C12 N13 C14 111.02(16) . . ?
C12 N13 C17 121.15(17) . . ?
C14 N13 C17 127.20(16) . . ?
C15 C14 N13 106.25(17) . . ?
C15 C14 C126 121.3(2) . . ?
N13 C14 C126 132.4(2) . . ?
C14 C15 N11 106.66(19) . . ?
C14 C15 C123 122.0(2) . . ?
N11 C15 C123 131.3(2) . . ?
N11 C16 C117 112.63(13) . . ?
N11 C16 H16A 109.1 . . ?
C117 C16 H16A 109.1 . . ?
N11 C16 H16B 109.1 . . ?
C117 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N13 C17 C18 109.11(14) . . ?
N13 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
N13 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N19 C18 N110 116.16(17) . . ?
N19 C18 C17 123.64(17) . . ?
N110 C18 C17 120.17(15) . . ?
C18 N19 C116 102.99(15) . . ?
C18 N110 C111 104.07(14) . . ?
C18 N110 Ni1 122.99(11) . . ?
C111 N110 Ni1 132.59(12) . . ?
N110 C111 C112 132.13(16) . . ?
N110 C111 C116 107.31(16) . . ?
C112 C111 C116 120.57(16) . . ?
C113 C112 C111 117.30(19) . . ?
C113 C112 H112 121.4 . . ?
C111 C112 H112 121.4 . . ?
C112 C113 C114 121.6(2) . . ?
C112 C113 H113 119.2 . . ?
C114 C113 H113 119.2 . . ?
C115 C114 C113 121.16(18) . . ?
C115 C114 H114 119.4 . . ?
C113 C114 H114 119.4 . . ?
C114 C115 C116 118.1(2) . . ?
C114 C115 H115 120.9 . . ?
C116 C115 H115 120.9 . . ?
C115 C116 N19 129.34(19) . . ?
C115 C116 C111 121.2(2) . . ?
N19 C116 C111 109.45(16) . . ?
C118 C117 C122 119.14(17) . . ?
C118 C117 C16 121.15(16) . . ?
C122 C117 C16 119.64(17) . . ?
C117 C118 C119 120.54(19) . . ?
C117 C118 H118 119.7 . . ?
C119 C118 H118 119.7 . . ?
C120 C119 C118 119.8(2) . . ?
C120 C119 H119 120.1 . . ?
C118 C119 H119 120.1 . . ?
C121 C120 C119 119.87(19) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C120 C121 C122 120.2(2) . . ?
C120 C121 H121 119.9 . . ?
C122 C121 H121 119.9 . . ?
C117 C122 C121 120.4(2) . . ?
C117 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C124 C123 C15 117.0(3) . . ?
C124 C123 H123 121.5 . . ?
C15 C123 H123 121.5 . . ?
C123 C124 C125 122.0(3) . . ?
C123 C124 H124 119.0 . . ?
C125 C124 H124 119.0 . . ?
C124 C125 C126 122.9(3) . . ?
C124 C125 H125 118.6 . . ?
C126 C125 H125 118.6 . . ?
C125 C126 C14 114.9(3) . . ?
C125 C126 H126 122.6 . . ?
C14 C126 H126 122.6 . . ?
N210 Ni2 N210 180.0 2_656 . ?
N210 Ni2 C22 93.41(6) 2_656 . ?
N210 Ni2 C22 86.59(6) . . ?
N210 Ni2 C22 86.59(6) 2_656 2_656 ?
N210 Ni2 C22 93.41(6) . 2_656 ?
C22 Ni2 C22 180.0 . 2_656 ?
C22 N21 C25 110.20(13) . . ?
C22 N21 C26 126.13(13) . . ?
C25 N21 C26 123.66(12) . . ?
N21 C22 N23 106.33(13) . . ?
N21 C22 Ni2 132.17(12) . . ?
N23 C22 Ni2 121.30(11) . . ?
C22 N23 C24 111.11(13) . . ?
C22 N23 C27 121.56(13) . . ?
C24 N23 C27 126.97(13) . . ?
C226 C24 C25 121.76(15) . . ?
C226 C24 N23 132.77(16) . . ?
C25 C24 N23 105.46(13) . . ?
C24 C25 C223 121.31(15) . . ?
C24 C25 N21 106.87(13) . . ?
C223 C25 N21 131.81(16) . . ?
N21 C26 C217 114.75(13) . . ?
N21 C26 H26A 108.6 . . ?
C217 C26 H26A 108.6 . . ?
N21 C26 H26B 108.6 . . ?
C217 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N23 C27 C28 109.40(13) . . ?
N23 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
N23 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
N29 C28 N210 115.88(15) . . ?
N29 C28 C27 123.81(15) . . ?
N210 C28 C27 120.28(14) . . ?
C28 N29 C216 103.21(14) . . ?
C28 N210 C211 104.61(13) . . ?
C28 N210 Ni2 122.57(11) . . ?
C211 N210 Ni2 132.29(11) . . ?
N210 C211 C212 131.76(16) . . ?
N210 C211 C216 106.98(15) . . ?
C212 C211 C216 121.26(16) . . ?
C213 C212 C211 116.51(19) . . ?
C213 C212 H212 121.7 . . ?
C211 C212 H212 121.7 . . ?
C212 C213 C214 122.3(2) . . ?
C212 C213 H213 118.9 . . ?
C214 C213 H213 118.9 . . ?
C215 C214 C213 121.5(2) . . ?
C215 C214 H214 119.3 . . ?
C213 C214 H214 119.3 . . ?
C214 C215 C216 118.0(2) . . ?
C214 C215 H215 121.0 . . ?
C216 C215 H215 121.0 . . ?
N29 C216 C215 130.22(19) . . ?
N29 C216 C211 109.26(15) . . ?
C215 C216 C211 120.5(2) . . ?
C218 C217 C222 119.04(16) . . ?
C218 C217 C26 123.58(16) . . ?
C222 C217 C26 117.37(15) . . ?
C217 C218 C219 120.19(19) . . ?
C217 C218 H218 119.9 . . ?
C219 C218 H218 119.9 . . ?
C220 C219 C218 120.1(2) . . ?
C220 C219 H219 119.9 . . ?
C218 C219 H219 119.9 . . ?
C219 C220 C221 120.32(18) . . ?
C219 C220 H220 119.8 . . ?
C221 C220 H220 119.8 . . ?
C220 C221 C222 119.6(2) . . ?
C220 C221 H221 120.2 . . ?
C222 C221 H221 120.2 . . ?
C217 C222 C221 120.72(19) . . ?
C217 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C224 C223 C25 116.49(17) . . ?
C224 C223 H223 121.8 . . ?
C25 C223 H223 121.8 . . ?
C223 C224 C225 121.92(16) . . ?
C223 C224 H224 119.0 . . ?
C225 C224 H224 119.0 . . ?
C226 C225 C224 121.69(16) . . ?
C226 C225 H225 119.2 . . ?
C224 C225 H225 119.2 . . ?
C225 C226 C24 116.83(17) . . ?
C225 C226 H226 121.6 . . ?
C24 C226 H226 121.6 . . ?
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
Ni1 N110 1.8840(13) . ?
Ni1 N110 1.8840(13) 2 ?
Ni1 C12 1.9133(19) 2 ?
Ni1 C12 1.9133(19) . ?
N11 C12 1.352(2) . ?
N11 C15 1.392(3) . ?
N11 C16 1.461(2) . ?
C12 N13 1.355(2) . ?
N13 C14 1.384(3) . ?
N13 C17 1.462(3) . ?
C14 C15 1.370(3) . ?
C14 C126 1.410(3) . ?
C15 C123 1.394(3) . ?
C16 C117 1.509(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.493(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N19 1.318(2) . ?
C18 N110 1.366(2) . ?
N19 C116 1.396(3) . ?
N110 C111 1.375(2) . ?
C111 C112 1.395(3) . ?
C111 C116 1.404(3) . ?
C112 C113 1.385(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.393(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.371(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.382(3) . ?
C115 H115 0.9500 . ?
C117 C118 1.379(3) . ?
C117 C122 1.381(3) . ?
C118 C119 1.384(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.381(3) . ?
C119 H119 0.9500 . ?
C120 C121 1.371(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.384(3) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 C124 1.352(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.367(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.394(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
Ni2 N210 1.8776(13) 2_656 ?
Ni2 N210 1.8776(12) . ?
Ni2 C22 1.9070(15) . ?
Ni2 C22 1.9070(15) 2_656 ?
N21 C22 1.3518(19) . ?
N21 C25 1.3926(19) . ?
N21 C26 1.462(2) . ?
C22 N23 1.353(2) . ?
N23 C24 1.3921(19) . ?
N23 C27 1.465(2) . ?
C24 C226 1.384(2) . ?
C24 C25 1.389(2) . ?
C25 C223 1.391(2) . ?
C26 C217 1.508(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.488(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N29 1.328(2) . ?
C28 N210 1.347(2) . ?
N29 C216 1.389(3) . ?
N210 C211 1.379(2) . ?
C211 C212 1.401(3) . ?
C211 C216 1.406(2) . ?
C212 C213 1.385(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.388(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.368(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.398(3) . ?
C215 H215 0.9500 . ?
C217 C218 1.381(2) . ?
C217 C222 1.383(2) . ?
C218 C219 1.393(3) . ?
C218 H218 0.9500 . ?
C219 C220 1.369(3) . ?
C219 H219 0.9500 . ?
C220 C221 1.376(3) . ?
C220 H220 0.9500 . ?
C221 C222 1.389(3) . ?
C221 H221 0.9500 . ?
C222 H222 0.9500 . ?
C223 C224 1.382(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.387(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.377(3) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
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
C15 N11 C12 N13 -1.26(18) . . . . ?
C16 N11 C12 N13 -175.54(14) . . . . ?
C15 N11 C12 Ni1 172.51(13) . . . . ?
C16 N11 C12 Ni1 -1.8(2) . . . . ?
N110 Ni1 C12 N11 -130.68(16) . . . . ?
N110 Ni1 C12 N11 49.32(16) 2 . . . ?
N110 Ni1 C12 N13 42.19(14) . . . . ?
N110 Ni1 C12 N13 -137.81(14) 2 . . . ?
N11 C12 N13 C14 0.94(18) . . . . ?
Ni1 C12 N13 C14 -173.52(12) . . . . ?
N11 C12 N13 C17 172.50(15) . . . . ?
Ni1 C12 N13 C17 -2.0(2) . . . . ?
C12 N13 C14 C15 -0.3(2) . . . . ?
C17 N13 C14 C15 -171.19(16) . . . . ?
C12 N13 C14 C126 177.3(2) . . . . ?
C17 N13 C14 C126 6.4(3) . . . . ?
N13 C14 C15 N11 -0.49(19) . . . . ?
C126 C14 C15 N11 -178.43(17) . . . . ?
N13 C14 C15 C123 178.15(18) . . . . ?
C126 C14 C15 C123 0.2(3) . . . . ?
C12 N11 C15 C14 1.11(19) . . . . ?
C16 N11 C15 C14 175.59(15) . . . . ?
C12 N11 C15 C123 -177.4(2) . . . . ?
C16 N11 C15 C123 -2.9(3) . . . . ?
C12 N11 C16 C117 87.4(2) . . . . ?
C15 N11 C16 C117 -86.2(2) . . . . ?
C12 N13 C17 C18 -48.1(2) . . . . ?
C14 N13 C17 C18 122.04(19) . . . . ?
N13 C17 C18 N19 -133.6(2) . . . . ?
N13 C17 C18 N110 44.4(3) . . . . ?
N110 C18 N19 C116 -0.4(2) . . . . ?
C17 C18 N19 C116 177.69(19) . . . . ?
N19 C18 N110 C111 1.2(2) . . . . ?
C17 C18 N110 C111 -176.93(18) . . . . ?
N19 C18 N110 Ni1 -172.71(14) . . . . ?
C17 C18 N110 Ni1 9.2(3) . . . . ?
C12 Ni1 N110 C18 134.55(15) 2 . . . ?
C12 Ni1 N110 C18 -45.45(15) . . . . ?
C12 Ni1 N110 C111 -37.42(17) 2 . . . ?
C12 Ni1 N110 C111 142.58(17) . . . . ?
C18 N110 C111 C112 178.9(2) . . . . ?
Ni1 N110 C111 C112 -8.0(3) . . . . ?
C18 N110 C111 C116 -1.5(2) . . . . ?
Ni1 N110 C111 C116 171.58(13) . . . . ?
N110 C111 C112 C113 178.88(19) . . . . ?
C116 C111 C112 C113 -0.7(3) . . . . ?
C111 C112 C113 C114 0.9(3) . . . . ?
C112 C113 C114 C115 0.1(4) . . . . ?
C113 C114 C115 C116 -1.2(3) . . . . ?
C114 C115 C116 N19 179.6(2) . . . . ?
C114 C115 C116 C111 1.4(3) . . . . ?
C18 N19 C116 C115 -179.0(2) . . . . ?
C18 N19 C116 C111 -0.6(2) . . . . ?
N110 C111 C116 C115 179.90(19) . . . . ?
C112 C111 C116 C115 -0.4(3) . . . . ?
N110 C111 C116 N19 1.4(2) . . . . ?
C112 C111 C116 N19 -178.97(18) . . . . ?
N11 C16 C117 C118 -57.1(3) . . . . ?
N11 C16 C117 C122 126.04(18) . . . . ?
C122 C117 C118 C119 -0.5(3) . . . . ?
C16 C117 C118 C119 -177.35(19) . . . . ?
C117 C118 C119 C120 1.6(3) . . . . ?
C118 C119 C120 C121 -1.3(3) . . . . ?
C119 C120 C121 C122 -0.1(3) . . . . ?
C118 C117 C122 C121 -0.9(3) . . . . ?
C16 C117 C122 C121 175.99(18) . . . . ?
C120 C121 C122 C117 1.2(3) . . . . ?
C14 C15 C123 C124 0.1(3) . . . . ?
N11 C15 C123 C124 178.4(2) . . . . ?
C15 C123 C124 C125 -0.7(4) . . . . ?
C123 C124 C125 C126 1.0(4) . . . . ?
C124 C125 C126 C14 -0.6(4) . . . . ?
C15 C14 C126 C125 0.0(3) . . . . ?
N13 C14 C126 C125 -177.3(2) . . . . ?
C25 N21 C22 N23 1.40(16) . . . . ?
C26 N21 C22 N23 -178.81(13) . . . . ?
C25 N21 C22 Ni2 176.28(11) . . . . ?
C26 N21 C22 Ni2 -3.9(2) . . . . ?
N210 Ni2 C22 N21 49.29(15) 2_656 . . . ?
N210 Ni2 C22 N21 -130.71(15) . . . . ?
N210 Ni2 C22 N23 -136.46(12) 2_656 . . . ?
N210 Ni2 C22 N23 43.54(12) . . . . ?
N21 C22 N23 C24 -1.39(16) . . . . ?
Ni2 C22 N23 C24 -176.95(10) . . . . ?
N21 C22 N23 C27 172.23(13) . . . . ?
Ni2 C22 N23 C27 -3.33(19) . . . . ?
C22 N23 C24 C226 -179.95(16) . . . . ?
C27 N23 C24 C226 6.9(3) . . . . ?
C22 N23 C24 C25 0.84(16) . . . . ?
C27 N23 C24 C25 -172.35(14) . . . . ?
C226 C24 C25 C223 0.1(2) . . . . ?
N23 C24 C25 C223 179.44(13) . . . . ?
C226 C24 C25 N21 -179.28(14) . . . . ?
N23 C24 C25 N21 0.04(15) . . . . ?
C22 N21 C25 C24 -0.90(16) . . . . ?
C26 N21 C25 C24 179.31(13) . . . . ?
C22 N21 C25 C223 179.78(15) . . . . ?
C26 N21 C25 C223 0.0(2) . . . . ?
C22 N21 C26 C217 53.5(2) . . . . ?
C25 N21 C26 C217 -126.73(15) . . . . ?
C22 N23 C27 C28 -46.89(19) . . . . ?
C24 N23 C27 C28 125.65(15) . . . . ?
N23 C27 C28 N29 -135.32(15) . . . . ?
N23 C27 C28 N210 42.83(19) . . . . ?
N210 C28 N29 C216 -1.03(18) . . . . ?
C27 C28 N29 C216 177.20(15) . . . . ?
N29 C28 N210 C211 2.24(18) . . . . ?
C27 C28 N210 C211 -176.06(14) . . . . ?
N29 C28 N210 Ni2 -170.37(11) . . . . ?
C27 C28 N210 Ni2 11.33(19) . . . . ?
C22 Ni2 N210 C28 -47.76(12) . . . . ?
C22 Ni2 N210 C28 132.24(12) 2_656 . . . ?
C22 Ni2 N210 C211 141.92(14) . . . . ?
C22 Ni2 N210 C211 -38.08(14) 2_656 . . . ?
C28 N210 C211 C212 176.99(17) . . . . ?
Ni2 N210 C211 C212 -11.4(3) . . . . ?
C28 N210 C211 C216 -2.41(16) . . . . ?
Ni2 N210 C211 C216 169.16(11) . . . . ?
N210 C211 C212 C213 -179.51(17) . . . . ?
C216 C211 C212 C213 -0.2(2) . . . . ?
C211 C212 C213 C214 -0.9(3) . . . . ?
C212 C213 C214 C215 1.3(4) . . . . ?
C213 C214 C215 C216 -0.7(4) . . . . ?
C28 N29 C216 C215 -178.8(2) . . . . ?
C28 N29 C216 C211 -0.62(18) . . . . ?
C214 C215 C216 N29 177.6(2) . . . . ?
C214 C215 C216 C211 -0.4(3) . . . . ?
N210 C211 C216 N29 1.95(18) . . . . ?
C212 C211 C216 N29 -177.53(15) . . . . ?
N210 C211 C216 C215 -179.70(17) . . . . ?
C212 C211 C216 C215 0.8(3) . . . . ?
N21 C26 C217 C218 19.8(2) . . . . ?
N21 C26 C217 C222 -161.72(13) . . . . ?
C222 C217 C218 C219 0.7(2) . . . . ?
C26 C217 C218 C219 179.20(15) . . . . ?
C217 C218 C219 C220 -0.6(3) . . . . ?
C218 C219 C220 C221 -0.6(3) . . . . ?
C219 C220 C221 C222 1.7(3) . . . . ?
C218 C217 C222 C221 0.4(2) . . . . ?
C26 C217 C222 C221 -178.19(15) . . . . ?
C220 C221 C222 C217 -1.6(3) . . . . ?
C24 C25 C223 C224 -0.2(2) . . . . ?
N21 C25 C223 C224 179.07(15) . . . . ?
C25 C223 C224 C225 0.1(2) . . . . ?
C223 C224 C225 C226 -0.1(3) . . . . ?
C224 C225 C226 C24 0.0(2) . . . . ?
C25 C24 C226 C225 0.0(2) . . . . ?
N23 C24 C226 C225 -179.15(16) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.000 -0.014 852 367 ' '
