#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002101.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_7002101
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 H36 N6 Ni O2'
_chemical_formula_sum            'C44 H36 N6 Ni O2'
_chemical_formula_weight         739.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.0097(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3697(2)
_cell_length_b                   16.9361(4)
_cell_length_c                   24.0007(6)
_cell_measurement_reflns_used    142439
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     4188.20(17)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, Sortav'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33596
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_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         1.027
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0909P)²+0.8668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                4857
_reflns_number_total             7579
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b905036a.txt
_cod_data_source_block           s4111a
_cod_original_cell_volume        4188.20(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.53848(4) 0.39056(2) 0.19934(2) 0.04265(18) Uani 1 1 d . . .
N11 N 0.4018(3) 0.45767(15) 0.27015(13) 0.0421(7) Uani 1 1 d . . .
C12 C 0.4856(4) 0.40805(19) 0.26143(17) 0.0471(10) Uani 1 1 d . . .
N13 N 0.5425(3) 0.36586(18) 0.31419(13) 0.0498(8) Uani 1 1 d . . .
C14 C 0.4982(4) 0.3894(2) 0.35727(16) 0.0464(9) Uani 1 1 d . . .
C15 C 0.4068(4) 0.4479(2) 0.32894(17) 0.0477(9) Uani 1 1 d . . .
C16 C 0.3156(3) 0.51176(19) 0.22373(17) 0.0475(9) Uani 1 1 d . . .
H16A H 0.3420 0.5144 0.1894 0.057 Uiso 1 1 calc R . .
H16B H 0.3261 0.5652 0.2419 0.057 Uiso 1 1 calc R . .
C17 C 0.6238(4) 0.2970(2) 0.31727(17) 0.0548(10) Uani 1 1 d . . .
H17A H 0.6406 0.2666 0.3551 0.066 Uiso 1 1 calc R . .
H17B H 0.7083 0.3152 0.3194 0.066 Uiso 1 1 calc R . .
C18 C 0.5593(4) 0.2444(2) 0.26217(17) 0.0512(10) Uani 1 1 d . . .
O19 O 0.5620(3) 0.17132(15) 0.27144(12) 0.0617(7) Uani 1 1 d . . .
N110 N 0.5036(3) 0.28089(16) 0.20735(13) 0.0455(7) Uani 1 1 d . . .
C111 C 0.4313(4) 0.2370(2) 0.15381(17) 0.0493(9) Uani 1 1 d . . .
C112 C 0.4689(4) 0.1645(2) 0.13950(18) 0.0560(10) Uani 1 1 d . . .
H112 H 0.5483 0.1416 0.1673 0.067 Uiso 1 1 calc R . .
C113 C 0.3948(4) 0.1257(2) 0.08658(19) 0.0592(11) Uani 1 1 d . . .
H113 H 0.4223 0.0758 0.0784 0.071 Uiso 1 1 calc R . .
C114 C 0.2835(5) 0.1570(3) 0.0459(2) 0.0801(15) Uani 1 1 d . . .
H114 H 0.2324 0.1291 0.0092 0.096 Uiso 1 1 calc R . .
C115 C 0.2425(5) 0.2301(3) 0.0572(2) 0.1001(19) Uani 1 1 d . . .
H115 H 0.1640 0.2528 0.0282 0.120 Uiso 1 1 calc R . .
C116 C 0.3178(4) 0.2695(3) 0.1114(2) 0.0700(13) Uani 1 1 d . . .
H116 H 0.2906 0.3197 0.1194 0.084 Uiso 1 1 calc R . .
C117 C 0.1739(3) 0.4890(2) 0.19824(16) 0.0437(9) Uani 1 1 d . . .
C118 C 0.1345(4) 0.4107(2) 0.18682(17) 0.0510(10) Uani 1 1 d . . .
H118 H 0.1975 0.3699 0.1971 0.061 Uiso 1 1 calc R . .
C119 C 0.0022(4) 0.3917(3) 0.1602(2) 0.0656(12) Uani 1 1 d . . .
H119 H -0.0243 0.3381 0.1525 0.079 Uiso 1 1 calc R . .
C120 C -0.0885(5) 0.4501(3) 0.1452(2) 0.0832(15) Uani 1 1 d . . .
H120 H -0.1783 0.4374 0.1265 0.100 Uiso 1 1 calc R . .
C121 C -0.0489(5) 0.5283(3) 0.1574(2) 0.0814(14) Uani 1 1 d . . .
H121 H -0.1120 0.5691 0.1475 0.098 Uiso 1 1 calc R . .
C122 C 0.0810(4) 0.5472(2) 0.18379(18) 0.0572(10) Uani 1 1 d . . .
H122 H 0.1069 0.6008 0.1921 0.069 Uiso 1 1 calc R . .
C123 C 0.3412(4) 0.4844(2) 0.3590(2) 0.0610(11) Uani 1 1 d . . .
H123 H 0.2770 0.5234 0.3392 0.073 Uiso 1 1 calc R . .
C124 C 0.3726(5) 0.4620(3) 0.4182(2) 0.0697(13) Uani 1 1 d . . .
H124 H 0.3289 0.4858 0.4400 0.084 Uiso 1 1 calc R . .
C125 C 0.4685(5) 0.4044(3) 0.4480(2) 0.0686(13) Uani 1 1 d . . .
H125 H 0.4902 0.3915 0.4897 0.082 Uiso 1 1 calc R . .
C126 C 0.5303(4) 0.3669(3) 0.41787(19) 0.0617(11) Uani 1 1 d . . .
H126 H 0.5929 0.3269 0.4373 0.074 Uiso 1 1 calc R . .
N21 N 0.6549(3) 0.55086(16) 0.23681(13) 0.0444(7) Uani 1 1 d . . .
C22 C 0.5808(3) 0.4964(2) 0.19399(16) 0.0432(8) Uani 1 1 d . . .
N23 N 0.5525(3) 0.52879(15) 0.13868(12) 0.0397(7) Uani 1 1 d . . .
C24 C 0.6127(3) 0.60194(18) 0.14391(17) 0.0435(9) Uani 1 1 d . . .
C25 C 0.6768(3) 0.61650(19) 0.20714(17) 0.0447(9) Uani 1 1 d . . .
C26 C 0.7062(4) 0.5426(2) 0.30305(16) 0.0492(9) Uani 1 1 d . . .
H26A H 0.6379 0.5204 0.3138 0.059 Uiso 1 1 calc R . .
H26B H 0.7292 0.5955 0.3222 0.059 Uiso 1 1 calc R . .
C27 C 0.4849(3) 0.48258(19) 0.08272(16) 0.0461(9) Uani 1 1 d . . .
H27A H 0.4743 0.5148 0.0465 0.055 Uiso 1 1 calc R . .
H27B H 0.3975 0.4681 0.0789 0.055 Uiso 1 1 calc R . .
C28 C 0.5611(3) 0.4077(2) 0.08418(16) 0.0421(8) Uani 1 1 d . . .
O29 O 0.5829(3) 0.39361(14) 0.03876(12) 0.0529(7) Uani 1 1 d . . .
N210 N 0.5997(3) 0.36667(16) 0.13650(12) 0.0404(7) Uani 1 1 d . . .
C211 C 0.6873(3) 0.3020(2) 0.14608(17) 0.0445(9) Uani 1 1 d . . .
C212 C 0.6800(4) 0.2485(2) 0.1008(2) 0.0588(11) Uani 1 1 d . . .
H212 H 0.6137 0.2542 0.0603 0.071 Uiso 1 1 calc R . .
C213 C 0.7677(5) 0.1875(2) 0.1139(2) 0.0680(12) Uani 1 1 d . . .
H213 H 0.7624 0.1521 0.0822 0.082 Uiso 1 1 calc R . .
C214 C 0.8625(5) 0.1772(3) 0.1723(3) 0.0770(14) Uani 1 1 d . . .
H214 H 0.9222 0.1348 0.1810 0.092 Uiso 1 1 calc R . .
C215 C 0.8713(4) 0.2289(2) 0.2189(2) 0.0655(12) Uani 1 1 d . . .
H215 H 0.9372 0.2226 0.2594 0.079 Uiso 1 1 calc R . .
C216 C 0.7817(4) 0.2902(2) 0.20494(19) 0.0537(10) Uani 1 1 d . . .
H216 H 0.7856 0.3248 0.2368 0.064 Uiso 1 1 calc R . .
C217 C 0.8231(4) 0.4906(3) 0.32898(18) 0.0641(12) Uani 1 1 d . . .
C218 C 0.9003(4) 0.4732(2) 0.29984(19) 0.0567(10) Uani 1 1 d . . .
H218 H 0.8794 0.4959 0.2606 0.068 Uiso 1 1 calc R . .
C219 C 1.0072(4) 0.4244(3) 0.3246(2) 0.0846(15) Uani 1 1 d . . .
H219 H 1.0600 0.4153 0.3033 0.101 Uiso 1 1 calc R . .
C220 C 1.0358(6) 0.3894(4) 0.3802(3) 0.1007(19) Uani 1 1 d . . .
H220 H 1.1076 0.3544 0.3974 0.121 Uiso 1 1 calc R . .
C221 C 0.9599(6) 0.4050(5) 0.4114(3) 0.125(3) Uani 1 1 d . . .
H221 H 0.9799 0.3808 0.4501 0.149 Uiso 1 1 calc R . .
C222 C 0.8538(5) 0.4564(4) 0.3859(2) 0.1005(19) Uani 1 1 d . . .
H222 H 0.8027 0.4678 0.4077 0.121 Uiso 1 1 calc R . .
C223 C 0.7489(4) 0.6846(2) 0.22967(19) 0.0576(11) Uani 1 1 d . . .
H223 H 0.7922 0.6948 0.2725 0.069 Uiso 1 1 calc R . .
C224 C 0.7550(4) 0.7368(2) 0.1871(2) 0.0622(12) Uani 1 1 d . . .
H224 H 0.8035 0.7841 0.2008 0.075 Uiso 1 1 calc R . .
C225 C 0.6910(4) 0.7217(2) 0.1235(2) 0.0574(11) Uani 1 1 d . . .
H225 H 0.6983 0.7590 0.0956 0.069 Uiso 1 1 calc R . .
C226 C 0.6176(4) 0.6540(2) 0.10039(18) 0.0531(10) Uani 1 1 d . . .
H226 H 0.5735 0.6440 0.0575 0.064 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'
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
C12 Ni1 C22 94.71(15) . . ?
C12 Ni1 N110 85.60(14) . . ?
C22 Ni1 N110 177.27(14) . . ?
C12 Ni1 N210 176.65(13) . . ?
C22 Ni1 N210 87.69(14) . . ?
N110 Ni1 N210 91.89(12) . . ?
C12 N11 C15 110.6(3) . . ?
C12 N11 C16 124.3(3) . . ?
C15 N11 C16 125.0(3) . . ?
N11 C12 N13 105.8(3) . . ?
N11 C12 Ni1 135.6(3) . . ?
N13 C12 Ni1 118.6(3) . . ?
C12 N13 C14 111.3(3) . . ?
C12 N13 C17 120.4(3) . . ?
C14 N13 C17 127.6(3) . . ?
N13 C14 C15 105.8(3) . . ?
N13 C14 C126 132.9(4) . . ?
C15 C14 C126 121.2(4) . . ?
C123 C15 C14 121.4(4) . . ?
C123 C15 N11 132.3(4) . . ?
C14 C15 N11 106.4(3) . . ?
N11 C16 C117 114.1(3) . . ?
N11 C16 H16A 108.7 . . ?
C117 C16 H16A 108.7 . . ?
N11 C16 H16B 108.7 . . ?
C117 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N13 C17 C18 111.3(3) . . ?
N13 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N13 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O19 C18 N110 126.3(4) . . ?
O19 C18 C17 117.5(3) . . ?
N110 C18 C17 116.2(3) . . ?
C18 N110 C111 120.1(3) . . ?
C18 N110 Ni1 120.6(2) . . ?
C111 N110 Ni1 118.9(2) . . ?
C116 C111 C112 117.5(4) . . ?
C116 C111 N110 117.8(3) . . ?
C112 C111 N110 124.7(3) . . ?
C113 C112 C111 121.6(4) . . ?
C113 C112 H112 119.2 . . ?
C111 C112 H112 119.2 . . ?
C114 C113 C112 120.8(4) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 C114 C115 120.1(4) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C116 119.1(4) . . ?
C114 C115 H115 120.5 . . ?
C116 C115 H115 120.5 . . ?
C111 C116 C115 120.9(4) . . ?
C111 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C122 C117 C118 118.9(3) . . ?
C122 C117 C16 119.5(3) . . ?
C118 C117 C16 121.5(3) . . ?
C117 C118 C119 120.3(4) . . ?
C117 C118 H118 119.9 . . ?
C119 C118 H118 119.9 . . ?
C120 C119 C118 120.1(4) . . ?
C120 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
C119 C120 C121 119.6(4) . . ?
C119 C120 H120 120.2 . . ?
C121 C120 H120 120.2 . . ?
C122 C121 C120 120.5(4) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C121 C122 C117 120.7(4) . . ?
C121 C122 H122 119.7 . . ?
C117 C122 H122 119.7 . . ?
C124 C123 C15 117.2(4) . . ?
C124 C123 H123 121.4 . . ?
C15 C123 H123 121.4 . . ?
C123 C124 C125 121.6(4) . . ?
C123 C124 H124 119.2 . . ?
C125 C124 H124 119.2 . . ?
C126 C125 C124 121.1(4) . . ?
C126 C125 H125 119.4 . . ?
C124 C125 H125 119.4 . . ?
C125 C126 C14 117.4(4) . . ?
C125 C126 H126 121.3 . . ?
C14 C126 H126 121.3 . . ?
C22 N21 C25 109.7(3) . . ?
C22 N21 C26 126.2(3) . . ?
C25 N21 C26 124.0(3) . . ?
N23 C22 N21 106.3(3) . . ?
N23 C22 Ni1 119.8(2) . . ?
N21 C22 Ni1 133.2(3) . . ?
C22 N23 C24 111.7(3) . . ?
C22 N23 C27 120.2(3) . . ?
C24 N23 C27 127.3(3) . . ?
C226 C24 N23 132.2(3) . . ?
C226 C24 C25 122.5(3) . . ?
N23 C24 C25 105.3(3) . . ?
C223 C25 N21 131.8(3) . . ?
C223 C25 C24 121.4(3) . . ?
N21 C25 C24 106.8(3) . . ?
N21 C26 C217 112.9(3) . . ?
N21 C26 H26A 109.0 . . ?
C217 C26 H26A 109.0 . . ?
N21 C26 H26B 109.0 . . ?
C217 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N23 C27 C28 110.5(3) . . ?
N23 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N23 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
O29 C28 N210 128.1(3) . . ?
O29 C28 C27 117.5(3) . . ?
N210 C28 C27 114.3(3) . . ?
C28 N210 C211 118.6(3) . . ?
C28 N210 Ni1 122.3(2) . . ?
C211 N210 Ni1 119.0(2) . . ?
C216 C211 C212 118.0(3) . . ?
C216 C211 N210 117.5(3) . . ?
C212 C211 N210 124.4(3) . . ?
C213 C212 C211 120.8(4) . . ?
C213 C212 H212 119.6 . . ?
C211 C212 H212 119.6 . . ?
C214 C213 C212 120.6(4) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 120.1(4) . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C214 C215 C216 118.6(4) . . ?
C214 C215 H215 120.7 . . ?
C216 C215 H215 120.7 . . ?
C211 C216 C215 121.8(4) . . ?
C211 C216 H216 119.1 . . ?
C215 C216 H216 119.1 . . ?
C218 C217 C222 117.8(4) . . ?
C218 C217 C26 124.4(4) . . ?
C222 C217 C26 117.8(4) . . ?
C217 C218 C219 123.3(4) . . ?
C217 C218 H218 118.3 . . ?
C219 C218 H218 118.3 . . ?
C220 C219 C218 118.8(5) . . ?
C220 C219 H219 120.6 . . ?
C218 C219 H219 120.6 . . ?
C219 C220 C221 119.9(5) . . ?
C219 C220 H220 120.0 . . ?
C221 C220 H220 120.0 . . ?
C220 C221 C222 120.0(5) . . ?
C220 C221 H221 120.0 . . ?
C222 C221 H221 120.0 . . ?
C217 C222 C221 120.1(5) . . ?
C217 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
C224 C223 C25 116.9(4) . . ?
C224 C223 H223 121.6 . . ?
C25 C223 H223 121.6 . . ?
C223 C224 C225 121.6(4) . . ?
C223 C224 H224 119.2 . . ?
C225 C224 H224 119.2 . . ?
C226 C225 C224 122.1(4) . . ?
C226 C225 H225 119.0 . . ?
C224 C225 H225 119.0 . . ?
C24 C226 C225 115.6(4) . . ?
C24 C226 H226 122.2 . . ?
C225 C226 H226 122.2 . . ?
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 C12 1.852(4) . ?
Ni1 C22 1.875(3) . ?
Ni1 N110 1.926(3) . ?
Ni1 N210 1.952(3) . ?
N11 C12 1.351(5) . ?
N11 C15 1.398(5) . ?
N11 C16 1.455(4) . ?
C12 N13 1.357(4) . ?
N13 C14 1.387(5) . ?
N13 C17 1.470(5) . ?
C14 C15 1.387(5) . ?
C14 C126 1.395(5) . ?
C15 C123 1.382(5) . ?
C16 C117 1.511(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.504(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O19 1.256(4) . ?
C18 N110 1.345(4) . ?
N110 C111 1.409(4) . ?
C111 C116 1.376(5) . ?
C111 C112 1.390(5) . ?
C112 C113 1.361(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.338(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.389(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.390(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C122 1.377(5) . ?
C117 C118 1.390(5) . ?
C118 C119 1.400(6) . ?
C118 H118 0.9500 . ?
C119 C120 1.364(7) . ?
C119 H119 0.9500 . ?
C120 C121 1.390(7) . ?
C120 H120 0.9500 . ?
C121 C122 1.376(6) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 C124 1.366(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.412(7) . ?
C124 H124 0.9500 . ?
C125 C126 1.359(6) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
N21 C22 1.372(4) . ?
N21 C25 1.398(4) . ?
N21 C26 1.450(4) . ?
C22 N23 1.343(4) . ?
N23 C24 1.395(4) . ?
N23 C27 1.461(4) . ?
C24 C226 1.385(5) . ?
C24 C25 1.400(5) . ?
C25 C223 1.386(5) . ?
C26 C217 1.493(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O29 1.239(4) . ?
C28 N210 1.337(4) . ?
N210 C211 1.432(4) . ?
C211 C216 1.380(5) . ?
C211 C212 1.390(5) . ?
C212 C213 1.377(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.371(6) . ?
C213 H213 0.9500 . ?
C214 C215 1.389(6) . ?
C214 H214 0.9500 . ?
C215 C216 1.392(5) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C218 1.366(6) . ?
C217 C222 1.386(6) . ?
C218 C219 1.379(6) . ?
C218 H218 0.9500 . ?
C219 C220 1.369(7) . ?
C219 H219 0.9500 . ?
C220 C221 1.386(8) . ?
C220 H220 0.9500 . ?
C221 C222 1.402(8) . ?
C221 H221 0.9500 . ?
C222 H222 0.9500 . ?
C223 C224 1.375(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.407(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.389(5) . ?
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 0.9(4) . . . . ?
C16 N11 C12 N13 -177.2(3) . . . . ?
C15 N11 C12 Ni1 -176.2(3) . . . . ?
C16 N11 C12 Ni1 5.7(5) . . . . ?
C22 Ni1 C12 N11 52.5(4) . . . . ?
N110 Ni1 C12 N11 -130.2(4) . . . . ?
C22 Ni1 C12 N13 -124.3(3) . . . . ?
N110 Ni1 C12 N13 53.0(3) . . . . ?
N11 C12 N13 C14 -1.5(4) . . . . ?
Ni1 C12 N13 C14 176.2(2) . . . . ?
N11 C12 N13 C17 169.9(3) . . . . ?
Ni1 C12 N13 C17 -12.4(4) . . . . ?
C12 N13 C14 C15 1.5(4) . . . . ?
C17 N13 C14 C15 -169.1(3) . . . . ?
C12 N13 C14 C126 -177.0(4) . . . . ?
C17 N13 C14 C126 12.3(6) . . . . ?
N13 C14 C15 C123 179.3(3) . . . . ?
C126 C14 C15 C123 -1.9(5) . . . . ?
N13 C14 C15 N11 -0.9(4) . . . . ?
C126 C14 C15 N11 177.9(3) . . . . ?
C12 N11 C15 C123 179.8(4) . . . . ?
C16 N11 C15 C123 -2.1(6) . . . . ?
C12 N11 C15 C14 0.0(4) . . . . ?
C16 N11 C15 C14 178.1(3) . . . . ?
C12 N11 C16 C117 109.3(4) . . . . ?
C15 N11 C16 C117 -68.5(4) . . . . ?
C12 N13 C17 C18 -46.3(5) . . . . ?
C14 N13 C17 C18 123.7(4) . . . . ?
N13 C17 C18 O19 -135.7(4) . . . . ?
N13 C17 C18 N110 44.2(5) . . . . ?
O19 C18 N110 C111 5.3(6) . . . . ?
C17 C18 N110 C111 -174.5(3) . . . . ?
O19 C18 N110 Ni1 -167.2(3) . . . . ?
C17 C18 N110 Ni1 13.0(5) . . . . ?
C12 Ni1 N110 C18 -54.7(3) . . . . ?
N210 Ni1 N110 C18 123.1(3) . . . . ?
C12 Ni1 N110 C111 132.7(3) . . . . ?
N210 Ni1 N110 C111 -49.5(3) . . . . ?
C18 N110 C111 C116 139.2(4) . . . . ?
Ni1 N110 C111 C116 -48.2(5) . . . . ?
C18 N110 C111 C112 -43.5(6) . . . . ?
Ni1 N110 C111 C112 129.1(3) . . . . ?
C116 C111 C112 C113 -2.0(6) . . . . ?
N110 C111 C112 C113 -179.4(4) . . . . ?
C111 C112 C113 C114 1.1(7) . . . . ?
C112 C113 C114 C115 0.3(8) . . . . ?
C113 C114 C115 C116 -0.7(9) . . . . ?
C112 C111 C116 C115 1.6(7) . . . . ?
N110 C111 C116 C115 179.1(5) . . . . ?
C114 C115 C116 C111 -0.3(9) . . . . ?
N11 C16 C117 C122 143.5(4) . . . . ?
N11 C16 C117 C118 -38.9(5) . . . . ?
C122 C117 C118 C119 1.0(6) . . . . ?
C16 C117 C118 C119 -176.6(4) . . . . ?
C117 C118 C119 C120 0.1(6) . . . . ?
C118 C119 C120 C121 -1.0(7) . . . . ?
C119 C120 C121 C122 0.8(8) . . . . ?
C120 C121 C122 C117 0.3(7) . . . . ?
C118 C117 C122 C121 -1.2(6) . . . . ?
C16 C117 C122 C121 176.5(4) . . . . ?
C14 C15 C123 C124 1.7(5) . . . . ?
N11 C15 C123 C124 -178.0(4) . . . . ?
C15 C123 C124 C125 0.3(6) . . . . ?
C123 C124 C125 C126 -2.3(6) . . . . ?
C124 C125 C126 C14 2.0(6) . . . . ?
N13 C14 C126 C125 178.4(4) . . . . ?
C15 C14 C126 C125 0.0(5) . . . . ?
C25 N21 C22 N23 -2.4(4) . . . . ?
C26 N21 C22 N23 178.7(3) . . . . ?
C25 N21 C22 Ni1 167.7(3) . . . . ?
C26 N21 C22 Ni1 -11.2(6) . . . . ?
C12 Ni1 C22 N23 -140.3(3) . . . . ?
N210 Ni1 C22 N23 42.0(3) . . . . ?
C12 Ni1 C22 N21 50.6(4) . . . . ?
N210 Ni1 C22 N21 -127.1(4) . . . . ?
N21 C22 N23 C24 3.4(4) . . . . ?
Ni1 C22 N23 C24 -168.3(2) . . . . ?
N21 C22 N23 C27 173.9(3) . . . . ?
Ni1 C22 N23 C27 2.2(4) . . . . ?
C22 N23 C24 C226 176.0(4) . . . . ?
C27 N23 C24 C226 6.3(6) . . . . ?
C22 N23 C24 C25 -3.1(4) . . . . ?
C27 N23 C24 C25 -172.7(3) . . . . ?
C22 N21 C25 C223 -177.1(4) . . . . ?
C26 N21 C25 C223 1.8(6) . . . . ?
C22 N21 C25 C24 0.6(4) . . . . ?
C26 N21 C25 C24 179.5(3) . . . . ?
C226 C24 C25 C223 0.2(6) . . . . ?
N23 C24 C25 C223 179.4(3) . . . . ?
C226 C24 C25 N21 -177.8(3) . . . . ?
N23 C24 C25 N21 1.4(4) . . . . ?
C22 N21 C26 C217 77.8(4) . . . . ?
C25 N21 C26 C217 -100.9(4) . . . . ?
C22 N23 C27 C28 -57.5(4) . . . . ?
C24 N23 C27 C28 111.3(4) . . . . ?
N23 C27 C28 O29 -129.4(3) . . . . ?
N23 C27 C28 N210 48.5(4) . . . . ?
O29 C28 N210 C211 6.5(5) . . . . ?
C27 C28 N210 C211 -171.1(3) . . . . ?
O29 C28 N210 Ni1 -172.4(3) . . . . ?
C27 C28 N210 Ni1 10.0(4) . . . . ?
C22 Ni1 N210 C28 -49.5(3) . . . . ?
N110 Ni1 N210 C28 133.2(3) . . . . ?
C22 Ni1 N210 C211 131.7(3) . . . . ?
N110 Ni1 N210 C211 -45.6(2) . . . . ?
C28 N210 C211 C216 142.8(3) . . . . ?
Ni1 N210 C211 C216 -38.3(4) . . . . ?
C28 N210 C211 C212 -40.2(5) . . . . ?
Ni1 N210 C211 C212 138.7(3) . . . . ?
C216 C211 C212 C213 -2.5(6) . . . . ?
N210 C211 C212 C213 -179.5(4) . . . . ?
C211 C212 C213 C214 1.3(7) . . . . ?
C212 C213 C214 C215 -0.3(7) . . . . ?
C213 C214 C215 C216 0.6(6) . . . . ?
C212 C211 C216 C215 2.7(6) . . . . ?
N210 C211 C216 C215 180.0(3) . . . . ?
C214 C215 C216 C211 -1.8(6) . . . . ?
N21 C26 C217 C218 20.4(6) . . . . ?
N21 C26 C217 C222 -158.2(4) . . . . ?
C222 C217 C218 C219 -0.8(7) . . . . ?
C26 C217 C218 C219 -179.4(4) . . . . ?
C217 C218 C219 C220 2.1(8) . . . . ?
C218 C219 C220 C221 -1.8(9) . . . . ?
C219 C220 C221 C222 0.2(11) . . . . ?
C218 C217 C222 C221 -0.8(8) . . . . ?
C26 C217 C222 C221 177.8(5) . . . . ?
C220 C221 C222 C217 1.1(10) . . . . ?
N21 C25 C223 C224 177.0(4) . . . . ?
C24 C25 C223 C224 -0.3(6) . . . . ?
C25 C223 C224 C225 0.0(6) . . . . ?
C223 C224 C225 C226 0.6(6) . . . . ?
N23 C24 C226 C225 -178.6(4) . . . . ?
C25 C24 C226 C225 0.3(5) . . . . ?
C224 C225 C226 C24 -0.7(6) . . . . ?
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 -0.000 -0.000 0.500 440 99 ' '
2 -0.000 0.500 -0.000 440 100 ' '
