#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002100.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_7002100
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         'C24 H24 N6 Ni O2, 2(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C26 H33 N6 Ni O4.5'
_chemical_formula_weight         560.29
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.8263(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.7321(3)
_cell_length_b                   8.5908(1)
_cell_length_c                   33.5771(6)
_cell_measurement_reflns_used    132761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     5288.74(14)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            41023
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.068
_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     684
_refine_ls_number_reflns         11971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+2.2204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                8536
_reflns_number_total             11971
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b905036a.txt
_cod_data_source_block           s4110a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H33 N6 Ni O4.50'
_cod_database_code               7002100
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 0.376460(15) 0.30319(3) 0.124812(9) 0.02024(8) Uani 1 1 d . . .
N11 N 0.29848(11) 0.1004(2) 0.15921(6) 0.0282(5) Uani 1 1 d . . .
C12 C 0.35296(12) 0.1326(3) 0.14907(7) 0.0237(5) Uani 1 1 d . . .
N13 N 0.39331(11) 0.0022(2) 0.15912(6) 0.0271(4) Uani 1 1 d . . .
C14 C 0.36506(15) -0.1122(3) 0.17527(8) 0.0345(6) Uani 1 1 d . . .
H14 H 0.3838 -0.2142 0.1844 0.041 Uiso 1 1 calc R . .
C15 C 0.30595(15) -0.0506(3) 0.17545(8) 0.0356(6) Uani 1 1 d . . .
H15 H 0.2747 -0.1011 0.1850 0.043 Uiso 1 1 calc R . .
C16 C 0.24354(15) 0.2102(3) 0.15662(9) 0.0358(6) Uani 1 1 d . . .
H16A H 0.2647 0.3149 0.1638 0.054 Uiso 1 1 calc R . .
H16B H 0.2264 0.1806 0.1782 0.054 Uiso 1 1 calc R . .
H16C H 0.2025 0.2095 0.1261 0.054 Uiso 1 1 calc R . .
C17 C 0.46046(13) -0.0067(3) 0.15519(8) 0.0292(5) Uani 1 1 d . . .
H17A H 0.4481 -0.0115 0.1230 0.035 Uiso 1 1 calc R . .
H17B H 0.4869 -0.1034 0.1698 0.035 Uiso 1 1 calc R . .
C18 C 0.50989(13) 0.1331(3) 0.17700(7) 0.0248(5) Uani 1 1 d . . .
O19 O 0.57657(9) 0.1034(2) 0.20075(6) 0.0332(4) Uani 1 1 d . . .
N110 N 0.47853(10) 0.2715(2) 0.16869(6) 0.0214(4) Uani 1 1 d . . .
C111 C 0.52244(12) 0.4044(3) 0.19052(7) 0.0220(5) Uani 1 1 d . . .
C112 C 0.49666(13) 0.5088(3) 0.21124(7) 0.0247(5) Uani 1 1 d . . .
H112 H 0.4519 0.4885 0.2117 0.030 Uiso 1 1 calc R . .
C113 C 0.53566(15) 0.6426(3) 0.23134(8) 0.0319(6) Uani 1 1 d . . .
H113 H 0.5177 0.7130 0.2456 0.038 Uiso 1 1 calc R . .
C114 C 0.60038(15) 0.6743(3) 0.23075(8) 0.0349(6) Uani 1 1 d . . .
H114 H 0.6268 0.7666 0.2443 0.042 Uiso 1 1 calc R . .
C115 C 0.62657(14) 0.5707(3) 0.21022(9) 0.0346(6) Uani 1 1 d . . .
H115 H 0.6712 0.5919 0.2098 0.042 Uiso 1 1 calc R . .
C116 C 0.58802(13) 0.4355(3) 0.19012(8) 0.0286(5) Uani 1 1 d . . .
H116 H 0.6064 0.3646 0.1762 0.034 Uiso 1 1 calc R . .
N21 N 0.22963(10) 0.2237(2) 0.05043(6) 0.0233(4) Uani 1 1 d . . .
C22 C 0.27985(12) 0.3217(3) 0.08005(7) 0.0215(5) Uani 1 1 d . . .
N23 N 0.24809(10) 0.4634(2) 0.06942(6) 0.0233(4) Uani 1 1 d . . .
C24 C 0.17921(13) 0.4557(3) 0.03256(8) 0.0290(5) Uani 1 1 d . . .
H24 H 0.1467 0.5398 0.0184 0.035 Uiso 1 1 calc R . .
C25 C 0.16797(13) 0.3050(3) 0.02099(8) 0.0284(5) Uani 1 1 d . . .
H25 H 0.1254 0.2617 -0.0030 0.034 Uiso 1 1 calc R . .
C26 C 0.23772(14) 0.0560(3) 0.04789(8) 0.0316(6) Uani 1 1 d . . .
H26A H 0.2896 0.0286 0.0636 0.047 Uiso 1 1 calc R . .
H26B H 0.2169 0.0244 0.0163 0.047 Uiso 1 1 calc R . .
H26C H 0.2121 0.0023 0.0621 0.047 Uiso 1 1 calc R . .
C27 C 0.28890(13) 0.6024(3) 0.09285(8) 0.0275(5) Uani 1 1 d . . .
H27A H 0.3010 0.5970 0.1250 0.033 Uiso 1 1 calc R . .
H27B H 0.2585 0.6961 0.0796 0.033 Uiso 1 1 calc R . .
C28 C 0.35885(13) 0.6148(3) 0.08876(7) 0.0226(5) Uani 1 1 d . . .
O29 O 0.37016(10) 0.74027(19) 0.07440(6) 0.0331(4) Uani 1 1 d . . .
N210 N 0.39921(10) 0.4860(2) 0.09920(6) 0.0213(4) Uani 1 1 d . . .
C211 C 0.45613(12) 0.4730(3) 0.08700(7) 0.0236(5) Uani 1 1 d . . .
C212 C 0.46593(13) 0.3286(3) 0.07201(8) 0.0271(5) Uani 1 1 d . . .
H212 H 0.4364 0.2434 0.0716 0.033 Uiso 1 1 calc R . .
C213 C 0.51792(15) 0.3067(3) 0.05774(9) 0.0373(6) Uani 1 1 d . . .
H213 H 0.5240 0.2072 0.0476 0.045 Uiso 1 1 calc R . .
C214 C 0.56101(15) 0.4297(4) 0.05818(9) 0.0407(7) Uani 1 1 d . . .
H214 H 0.5960 0.4158 0.0477 0.049 Uiso 1 1 calc R . .
C215 C 0.55300(14) 0.5723(3) 0.07380(9) 0.0388(7) Uani 1 1 d . . .
H215 H 0.5832 0.6566 0.0745 0.047 Uiso 1 1 calc R . .
C216 C 0.50141(14) 0.5948(3) 0.08846(8) 0.0316(6) Uani 1 1 d . . .
H216 H 0.4969 0.6937 0.0996 0.038 Uiso 1 1 calc R . .
Ni2 Ni 1.105726(15) 0.07084(3) 0.375777(9) 0.01964(8) Uani 1 1 d . . .
N31 N 1.18858(11) -0.1408(2) 0.34690(6) 0.0257(4) Uani 1 1 d . . .
C32 C 1.13118(12) -0.1020(3) 0.35363(7) 0.0222(5) Uani 1 1 d . . .
N33 N 1.08929(11) -0.2308(2) 0.34275(6) 0.0234(4) Uani 1 1 d . . .
C34 C 1.12017(14) -0.3500(3) 0.32978(8) 0.0306(6) Uani 1 1 d . . .
H34 H 1.1012 -0.4520 0.3209 0.037 Uiso 1 1 calc R . .
C35 C 1.18218(14) -0.2935(3) 0.33221(8) 0.0313(6) Uani 1 1 d . . .
H35 H 1.2155 -0.3479 0.3252 0.038 Uiso 1 1 calc R . .
C36 C 1.24672(14) -0.0357(3) 0.35122(9) 0.0345(6) Uani 1 1 d . . .
H36A H 1.2264 0.0682 0.3406 0.052 Uiso 1 1 calc R . .
H36B H 1.2690 -0.0748 0.3331 0.052 Uiso 1 1 calc R . .
H36C H 1.2838 -0.0298 0.3829 0.052 Uiso 1 1 calc R . .
C37 C 1.01903(13) -0.2323(3) 0.34292(8) 0.0277(5) Uani 1 1 d . . .
H37A H 1.0273 -0.2342 0.3744 0.033 Uiso 1 1 calc R . .
H37B H 0.9923 -0.3282 0.3279 0.033 Uiso 1 1 calc R . .
C38 C 0.97233(13) -0.0900(3) 0.31880(8) 0.0263(5) Uani 1 1 d . . .
O39 O 0.90670(10) -0.1158(2) 0.29308(7) 0.0453(5) Uani 1 1 d . . .
N310 N 1.00709(10) 0.0461(2) 0.32796(6) 0.0209(4) Uani 1 1 d . . .
C311 C 0.96831(12) 0.1805(3) 0.30337(7) 0.0224(5) Uani 1 1 d . . .
C312 C 1.00286(14) 0.2791(3) 0.28668(7) 0.0258(5) Uani 1 1 d . . .
H312 H 1.0500 0.2536 0.2905 0.031 Uiso 1 1 calc R . .
C313 C 0.96876(15) 0.4156(3) 0.26432(8) 0.0320(6) Uani 1 1 d . . .
H313 H 0.9927 0.4821 0.2528 0.038 Uiso 1 1 calc R . .
C314 C 0.90071(15) 0.4549(3) 0.25873(8) 0.0356(6) Uani 1 1 d . . .
H314 H 0.8779 0.5487 0.2438 0.043 Uiso 1 1 calc R . .
C315 C 0.86587(15) 0.3555(3) 0.27516(9) 0.0371(6) Uani 1 1 d . . .
H315 H 0.8187 0.3812 0.2713 0.045 Uiso 1 1 calc R . .
C316 C 0.89930(14) 0.2190(3) 0.29722(8) 0.0305(6) Uani 1 1 d . . .
H316 H 0.8748 0.1516 0.3082 0.037 Uiso 1 1 calc R . .
N41 N 1.24475(10) -0.0285(2) 0.45300(6) 0.0231(4) Uani 1 1 d . . .
C42 C 1.19894(12) 0.0785(3) 0.42354(7) 0.0218(5) Uani 1 1 d . . .
N43 N 1.23551(10) 0.2142(2) 0.43684(6) 0.0223(4) Uani 1 1 d . . .
C44 C 1.30278(13) 0.1947(3) 0.47413(8) 0.0273(5) Uani 1 1 d . . .
H44 H 1.3380 0.2731 0.4896 0.033 Uiso 1 1 calc R . .
C45 C 1.30811(13) 0.0415(3) 0.48404(8) 0.0267(5) Uani 1 1 d . . .
H45 H 1.3482 -0.0088 0.5080 0.032 Uiso 1 1 calc R . .
C46 C 1.22841(14) -0.1939(3) 0.45371(8) 0.0310(6) Uani 1 1 d . . .
H46A H 1.1758 -0.2074 0.4425 0.047 Uiso 1 1 calc R . .
H46B H 1.2547 -0.2332 0.4846 0.047 Uiso 1 1 calc R . .
H46C H 1.2438 -0.2519 0.4344 0.047 Uiso 1 1 calc R . .
C47 C 1.20033(13) 0.3602(3) 0.41530(9) 0.0278(5) Uani 1 1 d . . .
H47A H 1.1917 0.3611 0.3837 0.033 Uiso 1 1 calc R . .
H47B H 1.2327 0.4487 0.4313 0.033 Uiso 1 1 calc R . .
C48 C 1.12785(13) 0.3782(3) 0.41632(7) 0.0241(5) Uani 1 1 d . . .
O49 O 1.11842(10) 0.50216(19) 0.43223(6) 0.0357(4) Uani 1 1 d . . .
N410 N 1.08295(10) 0.2563(2) 0.40074(6) 0.0206(4) Uani 1 1 d . . .
C411 C 1.01733(12) 0.2574(3) 0.40427(7) 0.0228(5) Uani 1 1 d . . .
C412 C 0.99452(14) 0.1192(3) 0.41548(8) 0.0279(5) Uani 1 1 d . . .
H412 H 1.0248 0.0296 0.4227 0.033 Uiso 1 1 calc R . .
C413 C 0.92915(15) 0.1103(3) 0.41629(9) 0.0378(6) Uani 1 1 d . . .
H413 H 0.9143 0.0146 0.4236 0.045 Uiso 1 1 calc R . .
C414 C 0.88447(16) 0.2403(3) 0.40649(10) 0.0419(7) Uani 1 1 d . . .
H414 H 0.8390 0.2341 0.4069 0.050 Uiso 1 1 calc R . .
C415 C 0.90696(14) 0.3776(3) 0.39624(9) 0.0393(6) Uani 1 1 d . . .
H415 H 0.8770 0.4674 0.3900 0.047 Uiso 1 1 calc R . .
C416 C 0.97231(13) 0.3883(3) 0.39482(8) 0.0307(6) Uani 1 1 d . . .
H416 H 0.9867 0.4844 0.3874 0.037 Uiso 1 1 calc R . .
O5 O 0.67038(10) 0.0581(2) 0.29025(6) 0.0405(5) Uani 1 1 d . . .
H5O H 0.6357 0.0869 0.2602 0.061 Uiso 1 1 d . . .
C5 C 0.73565(17) 0.0792(4) 0.28827(11) 0.0507(8) Uani 1 1 d . . .
H5A H 0.7458 -0.0134 0.2751 0.076 Uiso 1 1 calc R . .
H5B H 0.7756 0.0954 0.3187 0.076 Uiso 1 1 calc R . .
H5C H 0.7314 0.1703 0.2696 0.076 Uiso 1 1 calc R . .
O6 O 0.37437(13) 0.9752(2) 0.02339(7) 0.0535(6) Uani 1 1 d . . .
H6O H 0.3698 0.8982 0.0412 0.080 Uiso 1 1 d . . .
C6 C 0.41278(19) 0.9232(4) 0.00158(12) 0.0539(8) Uani 1 1 d . . .
H6A H 0.4223 1.0109 -0.0136 0.081 Uiso 1 1 calc R . .
H6B H 0.3840 0.8442 -0.0207 0.081 Uiso 1 1 calc R . .
H6C H 0.4592 0.8778 0.0236 0.081 Uiso 1 1 calc R . .
O7 O 1.08113(13) 0.7347(2) 0.47305(8) 0.0586(6) Uani 1 1 d . . .
H7O H 1.0862 0.6626 0.4555 0.088 Uiso 1 1 d . . .
C7 C 1.01223(18) 0.7201(4) 0.47128(11) 0.0521(8) Uani 1 1 d . . .
H7A H 1.0101 0.6223 0.4857 0.078 Uiso 1 1 calc R . .
H7B H 0.9743 0.7200 0.4398 0.078 Uiso 1 1 calc R . .
H7C H 1.0043 0.8078 0.4872 0.078 Uiso 1 1 calc R . .
O8 O 0.67622(11) 0.0228(3) 0.17240(7) 0.0601(6) Uani 1 1 d . . .
H8O H 0.6375 0.0391 0.1838 0.090 Uiso 1 1 d . . .
C8 C 0.6361(2) -0.0436(6) 0.13089(13) 0.0891(15) Uani 1 1 d . . .
H8A H 0.5951 0.0245 0.1123 0.134 Uiso 1 1 calc R . .
H8B H 0.6176 -0.1448 0.1344 0.134 Uiso 1 1 calc R . .
H8C H 0.6671 -0.0580 0.1163 0.134 Uiso 1 1 calc R . .
O9 O 0.80686(14) -0.1726(3) 0.20303(9) 0.0812(9) Uani 1 1 d . . .
H9A H 0.7617 -0.1177 0.2011 0.122 Uiso 1 1 d . . .
H9B H 0.8412 -0.1591 0.2341 0.122 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'
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 91.02(10) . . ?
C12 Ni1 N210 178.57(9) . . ?
C22 Ni1 N210 88.05(9) . . ?
C12 Ni1 N110 88.44(9) . . ?
C22 Ni1 N110 175.52(9) . . ?
N210 Ni1 N110 92.57(8) . . ?
C12 N11 C15 109.7(2) . . ?
C12 N11 C16 125.2(2) . . ?
C15 N11 C16 124.9(2) . . ?
N13 C12 N11 105.2(2) . . ?
N13 C12 Ni1 120.67(18) . . ?
N11 C12 Ni1 134.11(18) . . ?
C12 N13 C14 111.4(2) . . ?
C12 N13 C17 121.97(19) . . ?
C14 N13 C17 126.6(2) . . ?
C15 C14 N13 106.2(2) . . ?
C15 C14 H14 126.9 . . ?
N13 C14 H14 126.9 . . ?
C14 C15 N11 107.6(2) . . ?
C14 C15 H15 126.2 . . ?
N11 C15 H15 126.2 . . ?
N11 C16 H16A 109.5 . . ?
N11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N13 C17 C18 111.72(19) . . ?
N13 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N13 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
O19 C18 N110 127.1(2) . . ?
O19 C18 C17 116.0(2) . . ?
N110 C18 C17 116.9(2) . . ?
C18 N110 C111 118.51(19) . . ?
C18 N110 Ni1 122.55(15) . . ?
C111 N110 Ni1 118.81(14) . . ?
C112 C111 C116 119.2(2) . . ?
C112 C111 N110 118.1(2) . . ?
C116 C111 N110 122.6(2) . . ?
C113 C112 C111 120.5(2) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C114 C113 C112 120.5(2) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 119.4(2) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
C114 C115 C116 120.6(2) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C111 C116 C115 119.8(2) . . ?
C111 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C22 N21 C25 110.48(19) . . ?
C22 N21 C26 126.18(19) . . ?
C25 N21 C26 123.3(2) . . ?
N21 C22 N23 104.74(19) . . ?
N21 C22 Ni1 135.25(17) . . ?
N23 C22 Ni1 119.81(16) . . ?
C22 N23 C24 111.40(19) . . ?
C22 N23 C27 120.37(18) . . ?
C24 N23 C27 127.91(19) . . ?
C25 C24 N23 105.8(2) . . ?
C25 C24 H24 127.1 . . ?
N23 C24 H24 127.1 . . ?
C24 C25 N21 107.6(2) . . ?
C24 C25 H25 126.2 . . ?
N21 C25 H25 126.2 . . ?
N21 C26 H26A 109.5 . . ?
N21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N23 C27 C28 110.16(19) . . ?
N23 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N23 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O29 C28 N210 127.7(2) . . ?
O29 C28 C27 117.0(2) . . ?
N210 C28 C27 115.22(19) . . ?
C28 N210 C211 119.53(19) . . ?
C28 N210 Ni1 122.22(16) . . ?
C211 N210 Ni1 117.88(15) . . ?
C212 C211 C216 118.3(2) . . ?
C212 C211 N210 117.1(2) . . ?
C216 C211 N210 124.6(2) . . ?
C213 C212 C211 121.1(2) . . ?
C213 C212 H212 119.4 . . ?
C211 C212 H212 119.4 . . ?
C214 C213 C212 119.9(3) . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C215 C214 C213 119.6(3) . . ?
C215 C214 H214 120.2 . . ?
C213 C214 H214 120.2 . . ?
C214 C215 C216 120.8(3) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C215 C216 C211 120.3(2) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C32 Ni2 C42 89.92(9) . . ?
C32 Ni2 N310 88.14(9) . . ?
C42 Ni2 N310 175.05(9) . . ?
C32 Ni2 N410 177.65(9) . . ?
C42 Ni2 N410 87.87(8) . . ?
N310 Ni2 N410 94.12(8) . . ?
C32 N31 C35 110.3(2) . . ?
C32 N31 C36 125.6(2) . . ?
C35 N31 C36 124.0(2) . . ?
N33 C32 N31 104.98(19) . . ?
N33 C32 Ni2 120.04(17) . . ?
N31 C32 Ni2 134.86(18) . . ?
C32 N33 C34 111.1(2) . . ?
C32 N33 C37 121.65(19) . . ?
C34 N33 C37 127.2(2) . . ?
C35 C34 N33 106.5(2) . . ?
C35 C34 H34 126.7 . . ?
N33 C34 H34 126.7 . . ?
C34 C35 N31 107.1(2) . . ?
C34 C35 H35 126.5 . . ?
N31 C35 H35 126.5 . . ?
N31 C36 H36A 109.5 . . ?
N31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N33 C37 C38 112.06(19) . . ?
N33 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N33 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O39 C38 N310 127.9(2) . . ?
O39 C38 C37 116.1(2) . . ?
N310 C38 C37 115.9(2) . . ?
C38 N310 C311 118.56(18) . . ?
C38 N310 Ni2 122.44(15) . . ?
C311 N310 Ni2 118.88(14) . . ?
C312 C311 C316 119.1(2) . . ?
C312 C311 N310 118.0(2) . . ?
C316 C311 N310 122.8(2) . . ?
C311 C312 C313 120.3(2) . . ?
C311 C312 H312 119.9 . . ?
C313 C312 H312 119.9 . . ?
C314 C313 C312 120.7(2) . . ?
C314 C313 H313 119.7 . . ?
C312 C313 H313 119.7 . . ?
C313 C314 C315 119.0(2) . . ?
C313 C314 H314 120.5 . . ?
C315 C314 H314 120.5 . . ?
C316 C315 C314 120.6(3) . . ?
C316 C315 H315 119.7 . . ?
C314 C315 H315 119.7 . . ?
C315 C316 C311 120.3(2) . . ?
C315 C316 H316 119.9 . . ?
C311 C316 H316 119.9 . . ?
C42 N41 C45 110.55(19) . . ?
C42 N41 C46 125.45(19) . . ?
C45 N41 C46 123.92(19) . . ?
N43 C42 N41 104.47(19) . . ?
N43 C42 Ni2 121.11(16) . . ?
N41 C42 Ni2 134.39(17) . . ?
C42 N43 C44 111.63(19) . . ?
C42 N43 C47 120.31(19) . . ?
C44 N43 C47 127.73(19) . . ?
C45 C44 N43 105.9(2) . . ?
C45 C44 H44 127.1 . . ?
N43 C44 H44 127.1 . . ?
C44 C45 N41 107.5(2) . . ?
C44 C45 H45 126.3 . . ?
N41 C45 H45 126.3 . . ?
N41 C46 H46A 109.5 . . ?
N41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N43 C47 C48 110.16(19) . . ?
N43 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
N43 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
O49 C48 N410 128.1(2) . . ?
O49 C48 C47 116.6(2) . . ?
N410 C48 C47 115.20(19) . . ?
C48 N410 C411 118.85(19) . . ?
C48 N410 Ni2 122.86(16) . . ?
C411 N410 Ni2 118.22(14) . . ?
C412 C411 C416 118.1(2) . . ?
C412 C411 N410 118.5(2) . . ?
C416 C411 N410 123.3(2) . . ?
C413 C412 C411 121.1(2) . . ?
C413 C412 H412 119.5 . . ?
C411 C412 H412 119.5 . . ?
C412 C413 C414 120.5(3) . . ?
C412 C413 H413 119.8 . . ?
C414 C413 H413 119.8 . . ?
C415 C414 C413 119.0(3) . . ?
C415 C414 H414 120.5 . . ?
C413 C414 H414 120.5 . . ?
C414 C415 C416 121.3(3) . . ?
C414 C415 H415 119.3 . . ?
C416 C415 H415 119.3 . . ?
C415 C416 C411 120.0(2) . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
C5 O5 H5O 100.6 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 H6O 111.7 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O7 H7O 109.9 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 O8 H8O 102.9 . . ?
O8 C8 H8A 109.5 . . ?
O8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A O9 H9B 101.9 . . ?
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 1.849(2) . ?
Ni1 C22 1.867(2) . ?
Ni1 N210 1.9511(18) . ?
Ni1 N110 1.9524(18) . ?
N11 C12 1.352(3) . ?
N11 C15 1.388(3) . ?
N11 C16 1.450(3) . ?
C12 N13 1.343(3) . ?
N13 C14 1.378(3) . ?
N13 C17 1.460(3) . ?
C14 C15 1.337(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.526(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O19 1.258(3) . ?
C18 N110 1.321(3) . ?
N110 C111 1.430(3) . ?
C111 C112 1.386(3) . ?
C111 C116 1.392(3) . ?
C112 C113 1.386(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.378(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.383(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.393(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N21 C22 1.347(3) . ?
N21 C25 1.385(3) . ?
N21 C26 1.457(3) . ?
C22 N23 1.350(3) . ?
N23 C24 1.388(3) . ?
N23 C27 1.463(3) . ?
C24 C25 1.341(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.523(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O29 1.247(3) . ?
C28 N210 1.332(3) . ?
N210 C211 1.423(3) . ?
C211 C212 1.389(3) . ?
C211 C216 1.391(3) . ?
C212 C213 1.381(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.379(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.373(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.384(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
Ni2 C32 1.845(2) . ?
Ni2 C42 1.849(2) . ?
Ni2 N310 1.9338(18) . ?
Ni2 N410 1.9582(18) . ?
N31 C32 1.352(3) . ?
N31 C35 1.386(3) . ?
N31 C36 1.458(3) . ?
C32 N33 1.347(3) . ?
N33 C34 1.382(3) . ?
N33 C37 1.459(3) . ?
C34 C35 1.340(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.535(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O39 1.245(3) . ?
C38 N310 1.332(3) . ?
N310 C311 1.428(3) . ?
C311 C312 1.386(3) . ?
C311 C316 1.387(3) . ?
C312 C313 1.394(3) . ?
C312 H312 0.9500 . ?
C313 C314 1.376(4) . ?
C313 H313 0.9500 . ?
C314 C315 1.388(4) . ?
C314 H314 0.9500 . ?
C315 C316 1.387(3) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
N41 C42 1.359(3) . ?
N41 C45 1.377(3) . ?
N41 C46 1.464(3) . ?
C42 N43 1.348(3) . ?
N43 C44 1.382(3) . ?
N43 C47 1.461(3) . ?
C44 C45 1.349(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.527(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O49 1.247(3) . ?
C48 N410 1.334(3) . ?
N410 C411 1.420(3) . ?
C411 C412 1.393(3) . ?
C411 C416 1.400(3) . ?
C412 C413 1.370(4) . ?
C412 H412 0.9500 . ?
C413 C414 1.389(4) . ?
C413 H413 0.9500 . ?
C414 C415 1.370(4) . ?
C414 H414 0.9500 . ?
C415 C416 1.381(4) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
O5 C5 1.397(4) . ?
O5 H5O 0.9586 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.384(3) . ?
O6 H6O 0.9258 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 C7 1.407(4) . ?
O7 H7O 0.8944 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O8 C8 1.370(4) . ?
O8 H8O 1.0475 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 H9A 1.0233 . ?
O9 H9B 0.9567 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5O O19 0.96 1.80 2.740(2) 168 .
O6 H6O O29 0.93 1.75 2.675(2) 173 .
O7 H7O O49 0.89 1.86 2.731(3) 166 .
O8 H8O O19 1.05 1.70 2.737(3) 169 .
O9 H9A O8 1.02 1.98 2.934(3) 154 .
O9 H9B O39 0.96 1.84 2.797(3) 175 .
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 -0.1(2) . . . . ?
C16 N11 C12 N13 175.8(2) . . . . ?
C15 N11 C12 Ni1 177.68(18) . . . . ?
C16 N11 C12 Ni1 -6.4(4) . . . . ?
C22 Ni1 C12 N13 131.73(19) . . . . ?
N110 Ni1 C12 N13 -43.82(18) . . . . ?
C22 Ni1 C12 N11 -45.7(2) . . . . ?
N110 Ni1 C12 N11 138.7(2) . . . . ?
N11 C12 N13 C14 0.3(3) . . . . ?
Ni1 C12 N13 C14 -177.86(16) . . . . ?
N11 C12 N13 C17 -176.46(19) . . . . ?
Ni1 C12 N13 C17 5.4(3) . . . . ?
C12 N13 C14 C15 -0.4(3) . . . . ?
C17 N13 C14 C15 176.2(2) . . . . ?
N13 C14 C15 N11 0.3(3) . . . . ?
C12 N11 C15 C14 -0.2(3) . . . . ?
C16 N11 C15 C14 -176.1(2) . . . . ?
C12 N13 C17 C18 47.6(3) . . . . ?
C14 N13 C17 C18 -128.6(2) . . . . ?
N13 C17 C18 O19 136.2(2) . . . . ?
N13 C17 C18 N110 -44.4(3) . . . . ?
O19 C18 N110 C111 -4.1(4) . . . . ?
C17 C18 N110 C111 176.6(2) . . . . ?
O19 C18 N110 Ni1 171.67(19) . . . . ?
C17 C18 N110 Ni1 -7.6(3) . . . . ?
C12 Ni1 N110 C18 45.85(19) . . . . ?
N210 Ni1 N110 C18 -135.16(19) . . . . ?
C12 Ni1 N110 C111 -138.42(17) . . . . ?
N210 Ni1 N110 C111 40.57(17) . . . . ?
C18 N110 C111 C112 -132.0(2) . . . . ?
Ni1 N110 C111 C112 52.1(2) . . . . ?
C18 N110 C111 C116 50.7(3) . . . . ?
Ni1 N110 C111 C116 -125.2(2) . . . . ?
C116 C111 C112 C113 0.0(3) . . . . ?
N110 C111 C112 C113 -177.4(2) . . . . ?
C111 C112 C113 C114 0.4(3) . . . . ?
C112 C113 C114 C115 -0.5(4) . . . . ?
C113 C114 C115 C116 0.2(4) . . . . ?
C112 C111 C116 C115 -0.3(3) . . . . ?
N110 C111 C116 C115 177.0(2) . . . . ?
C114 C115 C116 C111 0.2(4) . . . . ?
C25 N21 C22 N23 1.5(3) . . . . ?
C26 N21 C22 N23 180.0(2) . . . . ?
C25 N21 C22 Ni1 -173.16(19) . . . . ?
C26 N21 C22 Ni1 5.3(4) . . . . ?
C12 Ni1 C22 N21 -49.8(2) . . . . ?
N210 Ni1 C22 N21 131.3(2) . . . . ?
C12 Ni1 C22 N23 136.16(19) . . . . ?
N210 Ni1 C22 N23 -42.76(18) . . . . ?
N21 C22 N23 C24 -1.7(3) . . . . ?
Ni1 C22 N23 C24 173.91(16) . . . . ?
N21 C22 N23 C27 -175.79(19) . . . . ?
Ni1 C22 N23 C27 -0.1(3) . . . . ?
C22 N23 C24 C25 1.4(3) . . . . ?
C27 N23 C24 C25 174.8(2) . . . . ?
N23 C24 C25 N21 -0.4(3) . . . . ?
C22 N21 C25 C24 -0.7(3) . . . . ?
C26 N21 C25 C24 -179.3(2) . . . . ?
C22 N23 C27 C28 55.8(3) . . . . ?
C24 N23 C27 C28 -117.1(2) . . . . ?
N23 C27 C28 O29 127.3(2) . . . . ?
N23 C27 C28 N210 -49.7(3) . . . . ?
O29 C28 N210 C211 -10.8(3) . . . . ?
C27 C28 N210 C211 165.86(19) . . . . ?
O29 C28 N210 Ni1 176.20(18) . . . . ?
C27 C28 N210 Ni1 -7.1(3) . . . . ?
C22 Ni1 N210 C28 47.56(18) . . . . ?
N110 Ni1 N210 C28 -136.88(17) . . . . ?
C22 Ni1 N210 C211 -125.53(16) . . . . ?
N110 Ni1 N210 C211 50.03(16) . . . . ?
C28 N210 C211 C212 -141.1(2) . . . . ?
Ni1 N210 C211 C212 32.2(2) . . . . ?
C28 N210 C211 C216 37.9(3) . . . . ?
Ni1 N210 C211 C216 -148.78(19) . . . . ?
C216 C211 C212 C213 -1.7(3) . . . . ?
N210 C211 C212 C213 177.4(2) . . . . ?
C211 C212 C213 C214 -0.1(4) . . . . ?
C212 C213 C214 C215 1.5(4) . . . . ?
C213 C214 C215 C216 -1.0(4) . . . . ?
C214 C215 C216 C211 -0.8(4) . . . . ?
C212 C211 C216 C215 2.2(3) . . . . ?
N210 C211 C216 C215 -176.8(2) . . . . ?
C35 N31 C32 N33 -0.4(2) . . . . ?
C36 N31 C32 N33 175.6(2) . . . . ?
C35 N31 C32 Ni2 175.40(18) . . . . ?
C36 N31 C32 Ni2 -8.6(4) . . . . ?
C42 Ni2 C32 N33 129.08(18) . . . . ?
N310 Ni2 C32 N33 -46.37(17) . . . . ?
C42 Ni2 C32 N31 -46.2(2) . . . . ?
N310 Ni2 C32 N31 138.3(2) . . . . ?
N31 C32 N33 C34 0.6(2) . . . . ?
Ni2 C32 N33 C34 -175.92(15) . . . . ?
N31 C32 N33 C37 -176.09(19) . . . . ?
Ni2 C32 N33 C37 7.3(3) . . . . ?
C32 N33 C34 C35 -0.6(3) . . . . ?
C37 N33 C34 C35 175.9(2) . . . . ?
N33 C34 C35 N31 0.4(3) . . . . ?
C32 N31 C35 C34 0.0(3) . . . . ?
C36 N31 C35 C34 -176.0(2) . . . . ?
C32 N33 C37 C38 46.8(3) . . . . ?
C34 N33 C37 C38 -129.4(2) . . . . ?
N33 C37 C38 O39 136.5(2) . . . . ?
N33 C37 C38 N310 -43.5(3) . . . . ?
O39 C38 N310 C311 -5.9(4) . . . . ?
C37 C38 N310 C311 174.1(2) . . . . ?
O39 C38 N310 Ni2 170.1(2) . . . . ?
C37 C38 N310 Ni2 -10.0(3) . . . . ?
C32 Ni2 N310 C38 48.72(19) . . . . ?
N410 Ni2 N310 C38 -131.90(19) . . . . ?
C32 Ni2 N310 C311 -135.36(17) . . . . ?
N410 Ni2 N310 C311 44.03(17) . . . . ?
C38 N310 C311 C312 -134.7(2) . . . . ?
Ni2 N310 C311 C312 49.3(2) . . . . ?
C38 N310 C311 C316 48.1(3) . . . . ?
Ni2 N310 C311 C316 -128.0(2) . . . . ?
C316 C311 C312 C313 0.4(3) . . . . ?
N310 C311 C312 C313 -176.9(2) . . . . ?
C311 C312 C313 C314 0.4(3) . . . . ?
C312 C313 C314 C315 -0.9(4) . . . . ?
C313 C314 C315 C316 0.5(4) . . . . ?
C314 C315 C316 C311 0.4(4) . . . . ?
C312 C311 C316 C315 -0.8(4) . . . . ?
N310 C311 C316 C315 176.4(2) . . . . ?
C45 N41 C42 N43 0.5(2) . . . . ?
C46 N41 C42 N43 177.4(2) . . . . ?
C45 N41 C42 Ni2 -177.21(19) . . . . ?
C46 N41 C42 Ni2 -0.4(4) . . . . ?
C32 Ni2 C42 N43 135.23(19) . . . . ?
N410 Ni2 C42 N43 -43.98(19) . . . . ?
C32 Ni2 C42 N41 -47.4(2) . . . . ?
N410 Ni2 C42 N41 133.4(2) . . . . ?
N41 C42 N43 C44 -0.5(3) . . . . ?
Ni2 C42 N43 C44 177.55(16) . . . . ?
N41 C42 N43 C47 -174.47(19) . . . . ?
Ni2 C42 N43 C47 3.6(3) . . . . ?
C42 N43 C44 C45 0.4(3) . . . . ?
C47 N43 C44 C45 173.7(2) . . . . ?
N43 C44 C45 N41 0.0(3) . . . . ?
C42 N41 C45 C44 -0.3(3) . . . . ?
C46 N41 C45 C44 -177.2(2) . . . . ?
C42 N43 C47 C48 53.1(3) . . . . ?
C44 N43 C47 C48 -119.7(2) . . . . ?
N43 C47 C48 O49 127.3(2) . . . . ?
N43 C47 C48 N410 -51.4(3) . . . . ?
O49 C48 N410 C411 -4.2(4) . . . . ?
C47 C48 N410 C411 174.31(19) . . . . ?
O49 C48 N410 Ni2 178.90(19) . . . . ?
C47 C48 N410 Ni2 -2.6(3) . . . . ?
C42 Ni2 N410 C48 44.04(18) . . . . ?
N310 Ni2 N410 C48 -140.49(18) . . . . ?
C42 Ni2 N410 C411 -132.88(17) . . . . ?
N310 Ni2 N410 C411 42.59(16) . . . . ?
C48 N410 C411 C412 -140.6(2) . . . . ?
Ni2 N410 C411 C412 36.4(3) . . . . ?
C48 N410 C411 C416 42.8(3) . . . . ?
Ni2 N410 C411 C416 -140.15(19) . . . . ?
C416 C411 C412 C413 1.4(3) . . . . ?
N410 C411 C412 C413 -175.4(2) . . . . ?
C411 C412 C413 C414 -0.9(4) . . . . ?
C412 C413 C414 C415 -0.4(4) . . . . ?
C413 C414 C415 C416 1.0(4) . . . . ?
C414 C415 C416 C411 -0.5(4) . . . . ?
C412 C411 C416 C415 -0.7(4) . . . . ?
N410 C411 C416 C415 175.9(2) . . . . ?
