#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:55:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180363 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203284.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_7203284
loop_
_publ_author_name
'Xia, Chang-Kun'
'Lu, Can-Zhong'
'Yuan, Da-Qiang'
'Zhang, Quan-Zheng'
'Wu, Xiao-Yuan'
'Xiang, Sheng-Chang'
'Zhang, Jian-Jun'
'Wu, Ding-Ming'
_publ_section_title
;
 Syntheses, crystal structures, and properties of complexes constructed
 with polybenzoate and 2,2′-bibenzimidazole
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              281
_journal_paper_doi               10.1039/b600741d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C50 H40 N12 Ni O7'
_chemical_formula_weight         979.65
_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                 92.3040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1901(2)
_cell_length_b                   28.2433(4)
_cell_length_c                   14.470
_cell_measurement_reflns_used    8707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.58
_cell_volume                     4977.83(11)
_computing_cell_refinement       ' Simens SMART '
_computing_data_collection       ' Simens SMART '
_computing_data_reduction        ' Simens SMART '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Simemens SMART CCD'
_diffrn_measurement_method       'ω 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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15973
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1049
_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)+(0.0000P)²+19.9041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                6326
_reflns_number_total             8707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600741d.txt
_cod_data_source_block           6
_cod_original_cell_volume        4977.93(11)
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               7203284
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.40386(7) 0.65292(3) 0.88499(5) 0.0383(2) Uani 1 1 d . . .
C1 C 0.2380(6) 0.7436(2) 0.8101(5) 0.0503(18) Uani 1 1 d . . .
C2 C 0.1404(7) 0.7259(3) 0.7706(6) 0.070(2) Uani 1 1 d . . .
H2A H 0.1291 0.6935 0.7640 0.084 Uiso 1 1 calc R . .
C3 C 0.0612(8) 0.7579(4) 0.7417(8) 0.099(4) Uani 1 1 d . . .
H3A H -0.0048 0.7467 0.7157 0.119 Uiso 1 1 calc R . .
C4 C 0.0769(8) 0.8064(3) 0.7503(7) 0.091(3) Uani 1 1 d . . .
H4A H 0.0216 0.8269 0.7294 0.109 Uiso 1 1 calc R . .
C5 C 0.1710(8) 0.8244(3) 0.7884(6) 0.077(3) Uani 1 1 d . . .
H5A H 0.1813 0.8569 0.7943 0.092 Uiso 1 1 calc R . .
C6 C 0.2528(6) 0.7923(3) 0.8189(5) 0.0522(18) Uani 1 1 d . . .
C7 C 0.6324(5) 0.7020(2) 0.9808(5) 0.0459(16) Uani 1 1 d . . .
C8 C 0.7046(6) 0.6659(3) 1.0097(6) 0.062(2) Uani 1 1 d . . .
H8A H 0.6890 0.6343 0.9969 0.074 Uiso 1 1 calc R . .
C9 C 0.7982(7) 0.6788(3) 1.0570(7) 0.085(3) Uani 1 1 d . . .
H9A H 0.8466 0.6554 1.0781 0.102 Uiso 1 1 calc R . .
C10 C 0.8240(8) 0.7264(4) 1.0749(8) 0.104(4) Uani 1 1 d . . .
H10A H 0.8893 0.7337 1.1071 0.125 Uiso 1 1 calc R . .
C11 C 0.7565(7) 0.7620(3) 1.0466(7) 0.089(3) Uani 1 1 d . . .
H11A H 0.7736 0.7936 1.0587 0.107 Uiso 1 1 calc R . .
C12 C 0.6604(6) 0.7490(3) 0.9987(5) 0.057(2) Uani 1 1 d . . .
C13 C 0.3969(6) 0.7562(2) 0.8780(4) 0.0412(15) Uani 1 1 d . . .
C14 C 0.4999(5) 0.7451(2) 0.9235(4) 0.0404(15) Uani 1 1 d . . .
C15 C 0.5666(5) 0.5600(2) 0.9307(5) 0.0439(16) Uani 1 1 d . . .
C16 C 0.6158(6) 0.5464(2) 0.8500(5) 0.0540(19) Uani 1 1 d . . .
H16A H 0.5946 0.5596 0.7931 0.065 Uiso 1 1 calc R . .
C17 C 0.6975(6) 0.5126(3) 0.8574(6) 0.063(2) Uani 1 1 d . . .
H17A H 0.7309 0.5023 0.8044 0.075 Uiso 1 1 calc R . .
C18 C 0.7310(6) 0.4936(3) 0.9433(6) 0.063(2) Uani 1 1 d . . .
H18A H 0.7886 0.4720 0.9459 0.075 Uiso 1 1 calc R . .
C19 C 0.6822(6) 0.5057(3) 1.0234(6) 0.0558(19) Uani 1 1 d . . .
H19A H 0.7031 0.4920 1.0798 0.067 Uiso 1 1 calc R . .
C20 C 0.5992(5) 0.5397(2) 1.0157(5) 0.0459(17) Uani 1 1 d . . .
C21 C 0.2641(5) 0.6775(2) 1.0700(4) 0.0438(16) Uani 1 1 d . . .
C22 C 0.1920(6) 0.7143(3) 1.0489(5) 0.0542(19) Uani 1 1 d . . .
H22A H 0.1872 0.7274 0.9899 0.065 Uiso 1 1 calc R . .
C23 C 0.1280(7) 0.7306(3) 1.1177(6) 0.074(2) Uani 1 1 d . . .
H23A H 0.0790 0.7552 1.1047 0.089 Uiso 1 1 calc R . .
C24 C 0.1343(8) 0.7116(4) 1.2063(6) 0.089(3) Uani 1 1 d . . .
H24A H 0.0899 0.7239 1.2512 0.107 Uiso 1 1 calc R . .
C25 C 0.2049(8) 0.6749(3) 1.2291(6) 0.081(3) Uani 1 1 d . . .
H25A H 0.2090 0.6620 1.2883 0.097 Uiso 1 1 calc R . .
C26 C 0.2696(6) 0.6581(3) 1.1595(4) 0.0502(17) Uani 1 1 d . . .
C27 C 0.4674(5) 0.5915(2) 1.0355(4) 0.0372(14) Uani 1 1 d . . .
C28 C 0.3858(5) 0.6218(2) 1.0724(4) 0.0412(15) Uani 1 1 d . . .
C29 C 0.5597(6) 0.6489(3) 0.7038(5) 0.0516(18) Uani 1 1 d . . .
C30 C 0.6658(6) 0.6602(3) 0.7339(6) 0.066(2) Uani 1 1 d . . .
H30A H 0.6833 0.6672 0.7955 0.080 Uiso 1 1 calc R . .
C31 C 0.7449(8) 0.6606(4) 0.6668(7) 0.091(3) Uani 1 1 d . . .
H31A H 0.8173 0.6678 0.6841 0.109 Uiso 1 1 calc R . .
C32 C 0.7175(9) 0.6503(4) 0.5739(7) 0.092(3) Uani 1 1 d . . .
H32A H 0.7725 0.6514 0.5312 0.110 Uiso 1 1 calc R . .
C33 C 0.6136(9) 0.6388(3) 0.5437(6) 0.082(3) Uani 1 1 d . . .
H33A H 0.5964 0.6320 0.4819 0.098 Uiso 1 1 calc R . .
C34 C 0.5339(7) 0.6377(3) 0.6111(5) 0.058(2) Uani 1 1 d . . .
C35 C 0.1617(6) 0.6057(2) 0.8284(5) 0.0514(18) Uani 1 1 d . . .
C36 C 0.1030(6) 0.6018(3) 0.9087(6) 0.062(2) Uani 1 1 d . . .
H36A H 0.1369 0.6064 0.9667 0.074 Uiso 1 1 calc R . .
C37 C -0.0069(7) 0.5908(3) 0.8990(7) 0.084(3) Uani 1 1 d . . .
H37A H -0.0475 0.5871 0.9516 0.101 Uiso 1 1 calc R . .
C38 C -0.0588(8) 0.5853(4) 0.8112(8) 0.092(3) Uani 1 1 d . . .
H38A H -0.1336 0.5788 0.8071 0.110 Uiso 1 1 calc R . .
C39 C -0.0025(8) 0.5891(3) 0.7317(7) 0.083(3) Uani 1 1 d . . .
H39A H -0.0368 0.5851 0.6736 0.100 Uiso 1 1 calc R . .
C40 C 0.1085(6) 0.5992(3) 0.7425(6) 0.060(2) Uani 1 1 d . . .
C41 C 0.3878(6) 0.6292(2) 0.6918(4) 0.0437(16) Uani 1 1 d . . .
C42 C 0.2811(6) 0.6177(2) 0.7252(5) 0.0489(17) Uani 1 1 d . . .
C43 C 0.4756(8) 0.5463(3) 1.3205(5) 0.061(2) Uani 1 1 d . . .
C44 C 0.4892(7) 0.5210(3) 1.4130(5) 0.057(2) Uani 1 1 d . . .
C45 C 0.3978(7) 0.5048(3) 1.4574(5) 0.069(2) Uani 1 1 d . . .
H45A H 0.3284 0.5079 1.4290 0.082 Uiso 1 1 calc R . .
C46 C 0.5906(7) 0.5161(3) 1.4561(5) 0.069(2) Uani 1 1 d . . .
H46A H 0.6524 0.5269 1.4269 0.083 Uiso 1 1 calc R . .
C47 C 0.5079(7) 0.8991(3) 0.9644(6) 0.060(2) Uani 1 1 d . . .
C48 C 0.5055(6) 0.9515(2) 0.9830(5) 0.0517(18) Uani 1 1 d . . .
C49 C 0.4076(6) 0.9753(3) 0.9742(6) 0.068(2) Uani 1 1 d . . .
H49A H 0.3441 0.9588 0.9568 0.081 Uiso 1 1 calc R . .
C50 C 0.5983(7) 0.9766(3) 1.0093(6) 0.068(2) Uani 1 1 d . . .
H50A H 0.6654 0.9611 1.0160 0.082 Uiso 1 1 calc R . .
O1 O 0.5535(5) 0.5454(2) 1.2676(4) 0.0818(19) Uani 1 1 d . . .
O1W O 0.993(4) 0.5594(16) 1.195(3) 0.31(2) Uani 0.50 1 d P . .
O2 O 0.3854(5) 0.5668(2) 1.3036(3) 0.0702(16) Uani 1 1 d . . .
O2W O 0.908(4) 0.5494(16) 1.196(3) 0.35(4) Uani 0.50 1 d P . .
O3 O 0.4278(6) 0.88162(19) 0.9219(5) 0.093(2) Uani 1 1 d . . .
O3W O 0.7840(19) 0.5222(11) 1.2462(10) 0.50(2) Uani 1 1 d . . .
O4W O 0.3035(5) 0.6168(2) 1.4454(4) 0.0809(17) Uani 1 1 d . . .
O4 O 0.5918(5) 0.87558(18) 0.9929(4) 0.0733(16) Uani 1 1 d . . .
N1 N 0.3317(4) 0.72130(18) 0.8476(4) 0.0424(13) Uani 1 1 d . . .
N2 N 0.5309(4) 0.70025(19) 0.9331(4) 0.0430(13) Uani 1 1 d . . .
N3 N 0.5742(5) 0.7760(2) 0.9611(4) 0.0554(16) Uani 1 1 d . . .
H3B H 0.5691 0.8063 0.9616 0.066 Uiso 1 1 calc R . .
N4 N 0.3535(5) 0.79928(19) 0.8616(4) 0.0488(14) Uani 1 1 d . . .
H4B H 0.3834 0.8261 0.8753 0.059 Uiso 1 1 calc R . .
N5 N 0.4840(4) 0.59310(18) 0.9455(3) 0.0388(12) Uani 1 1 d . . .
N6 N 0.3385(4) 0.65376(18) 1.0165(3) 0.0388(12) Uani 1 1 d . . .
N7 N 0.3474(5) 0.6224(2) 1.1585(4) 0.0500(15) Uani 1 1 d . . .
H7A H 0.3673 0.6043 1.2038 0.060 Uiso 1 1 calc R . .
N8 N 0.5341(4) 0.56024(19) 1.0808(4) 0.0451(14) Uani 1 1 d . . .
H8B H 0.5357 0.5542 1.1391 0.054 Uiso 1 1 calc R . .
N9 N 0.4648(4) 0.64327(19) 0.7531(3) 0.0425(13) Uani 1 1 d . . .
N10 N 0.2706(4) 0.61810(18) 0.8166(4) 0.0405(13) Uani 1 1 d . . .
N11 N 0.4253(6) 0.6258(2) 0.6055(4) 0.0597(17) Uani 1 1 d . . .
H11B H 0.3879 0.6177 0.5564 0.072 Uiso 1 1 calc R . .
N12 N 0.1875(5) 0.6072(2) 0.6776(4) 0.0600(17) Uani 1 1 d . . .
H12A H 0.1781 0.6057 0.6184 0.072 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'
O O 0.0106 0.0060 '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
N9 Ni1 N6 173.0(2) . . ?
N9 Ni1 N10 78.9(2) . . ?
N6 Ni1 N10 96.8(2) . . ?
N9 Ni1 N5 95.6(2) . . ?
N6 Ni1 N5 79.63(19) . . ?
N10 Ni1 N5 98.9(2) . . ?
N9 Ni1 N2 95.7(2) . . ?
N6 Ni1 N2 89.7(2) . . ?
N10 Ni1 N2 167.5(2) . . ?
N5 Ni1 N2 92.8(2) . . ?
N9 Ni1 N1 92.5(2) . . ?
N6 Ni1 N1 92.92(19) . . ?
N10 Ni1 N1 90.1(2) . . ?
N5 Ni1 N1 168.9(2) . . ?
N2 Ni1 N1 78.9(2) . . ?
C2 C1 C6 119.8(7) . . ?
C2 C1 N1 132.2(7) . . ?
C6 C1 N1 108.0(6) . . ?
C3 C2 C1 117.8(8) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 122.0(9) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 121.2(8) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 117.8(8) . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 H5A 121.1 . . ?
N4 C6 C1 107.1(6) . . ?
N4 C6 C5 131.5(7) . . ?
C1 C6 C5 121.4(8) . . ?
N2 C7 C12 109.3(6) . . ?
N2 C7 C8 131.2(6) . . ?
C12 C7 C8 119.5(7) . . ?
C9 C8 C7 117.5(8) . . ?
C9 C8 H8A 121.2 . . ?
C7 C8 H8A 121.2 . . ?
C8 C9 C10 121.9(8) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C11 C10 C9 121.9(8) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 116.4(8) . . ?
C10 C11 H11A 121.8 . . ?
C12 C11 H11A 121.8 . . ?
C11 C12 N3 131.3(7) . . ?
C11 C12 C7 122.7(8) . . ?
N3 C12 C7 105.9(6) . . ?
N1 C13 N4 112.8(6) . . ?
N1 C13 C14 119.4(6) . . ?
N4 C13 C14 127.8(6) . . ?
N2 C14 N3 112.9(6) . . ?
N2 C14 C13 120.0(6) . . ?
N3 C14 C13 127.1(6) . . ?
C16 C15 N5 130.7(6) . . ?
C16 C15 C20 120.7(7) . . ?
N5 C15 C20 108.6(6) . . ?
C17 C16 C15 117.4(7) . . ?
C17 C16 H16A 121.3 . . ?
C15 C16 H16A 121.3 . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 122.4(7) . . ?
C19 C18 H18A 118.8 . . ?
C17 C18 H18A 118.8 . . ?
C18 C19 C20 116.2(7) . . ?
C18 C19 H19A 121.9 . . ?
C20 C19 H19A 121.9 . . ?
N8 C20 C19 131.9(7) . . ?
N8 C20 C15 106.1(6) . . ?
C19 C20 C15 122.0(7) . . ?
C22 C21 N6 131.4(6) . . ?
C22 C21 C26 120.1(6) . . ?
N6 C21 C26 108.5(6) . . ?
C23 C22 C21 117.8(7) . . ?
C23 C22 H22A 121.1 . . ?
C21 C22 H22A 121.1 . . ?
C22 C23 C24 121.9(8) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C25 C24 C23 121.5(8) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C24 C25 C26 116.7(8) . . ?
C24 C25 H25A 121.6 . . ?
C26 C25 H25A 121.6 . . ?
N7 C26 C25 131.7(7) . . ?
N7 C26 C21 106.3(6) . . ?
C25 C26 C21 121.9(7) . . ?
N5 C27 N8 112.7(6) . . ?
N5 C27 C28 118.8(6) . . ?
N8 C27 C28 128.5(6) . . ?
N6 C28 N7 113.2(6) . . ?
N6 C28 C27 118.1(5) . . ?
N7 C28 C27 128.7(6) . . ?
C30 C29 N9 130.5(7) . . ?
C30 C29 C34 121.5(7) . . ?
N9 C29 C34 107.8(6) . . ?
C29 C30 C31 116.5(8) . . ?
C29 C30 H30A 121.7 . . ?
C31 C30 H30A 121.7 . . ?
C30 C31 C32 121.3(9) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C33 C32 C31 122.6(9) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C32 C33 C34 116.2(9) . . ?
C32 C33 H33A 121.9 . . ?
C34 C33 H33A 121.9 . . ?
N11 C34 C29 106.9(6) . . ?
N11 C34 C33 131.3(8) . . ?
C29 C34 C33 121.7(8) . . ?
N10 C35 C40 109.7(6) . . ?
N10 C35 C36 130.3(7) . . ?
C40 C35 C36 119.9(7) . . ?
C37 C36 C35 117.6(8) . . ?
C37 C36 H36A 121.2 . . ?
C35 C36 H36A 121.2 . . ?
C36 C37 C38 121.2(9) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
C39 C38 C37 122.0(9) . . ?
C39 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C38 C39 C40 116.2(9) . . ?
C38 C39 H39A 121.9 . . ?
C40 C39 H39A 121.9 . . ?
C39 C40 N12 131.1(8) . . ?
C39 C40 C35 123.1(8) . . ?
N12 C40 C35 105.8(6) . . ?
N9 C41 N11 112.5(6) . . ?
N9 C41 C42 117.8(6) . . ?
N11 C41 C42 129.6(6) . . ?
N10 C42 N12 113.4(6) . . ?
N10 C42 C41 117.0(6) . . ?
N12 C42 C41 129.6(6) . . ?
O1 C43 O1 0.0(8) 1 . ?
O1 C43 O2 125.0(7) 1 1 ?
O1 C43 O2 125.0(7) . 1 ?
O1 C43 O2 125.0(7) 1 . ?
O1 C43 O2 125.0(7) . . ?
O2 C43 O2 0.0(3) 1 . ?
O1 C43 C44 118.2(8) 1 . ?
O1 C43 C44 118.2(8) . . ?
O2 C43 C44 116.9(7) 1 . ?
O2 C43 C44 116.9(7) . . ?
C46 C44 C45 118.9(7) . . ?
C46 C44 C43 120.9(7) . . ?
C45 C44 C43 120.1(7) . . ?
C46 C45 C44 120.3(7) 3_668 . ?
C46 C45 H45A 119.9 3_668 . ?
C44 C45 H45A 119.9 . . ?
C44 C46 C45 120.8(7) . 3_668 ?
C44 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 3_668 . ?
O3 C47 O3 0.0(6) 1 . ?
O3 C47 O4 124.1(8) 1 1 ?
O3 C47 O4 124.1(8) . 1 ?
O3 C47 O4 124.1(8) 1 . ?
O3 C47 O4 124.1(8) . . ?
O4 C47 O4 0.0(7) 1 . ?
O3 C47 C48 117.4(7) 1 . ?
O3 C47 C48 117.4(7) . . ?
O4 C47 C48 118.4(7) 1 . ?
O4 C47 C48 118.4(7) . . ?
C49 C48 C50 118.4(7) . . ?
C49 C48 C47 119.3(7) . . ?
C50 C48 C47 122.3(7) . . ?
C48 C49 C50 121.2(7) . 3_677 ?
C48 C49 H49A 119.4 . . ?
C50 C49 H49A 119.4 3_677 . ?
C48 C50 C49 120.4(7) . 3_677 ?
C48 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 3_677 . ?
O1 O1 C43 0(10) 1 . ?
O2 O2 C43 0(10) 1 . ?
O3 O3 C47 0(10) 1 . ?
O4 O4 C47 0(10) 1 . ?
C13 N1 C1 105.3(6) . . ?
C13 N1 Ni1 110.2(4) . . ?
C1 N1 Ni1 144.2(5) . . ?
C14 N2 C7 105.2(5) . . ?
C14 N2 Ni1 111.3(4) . . ?
C7 N2 Ni1 143.0(4) . . ?
C14 N3 C12 106.7(6) . . ?
C14 N3 O4 138.0(5) . 1 ?
C12 N3 O4 115.2(4) . 1 ?
C14 N3 H3B 126.7 . . ?
C12 N3 H3B 126.7 . . ?
O4 N3 H3B 12.0 1 . ?
C13 N4 C6 106.8(6) . . ?
C13 N4 O3 127.9(5) . 1 ?
C6 N4 O3 124.6(5) . 1 ?
C13 N4 H4B 126.6 . . ?
C6 N4 H4B 126.6 . . ?
O3 N4 H4B 7.5 1 . ?
C27 N5 C15 105.5(5) . . ?
C27 N5 Ni1 110.2(4) . . ?
C15 N5 Ni1 142.4(4) . . ?
C28 N6 C21 105.5(5) . . ?
C28 N6 Ni1 111.9(4) . . ?
C21 N6 Ni1 142.5(4) . . ?
C28 N7 C26 106.5(5) . . ?
C28 N7 O2 131.9(5) . 1 ?
C26 N7 O2 121.4(4) . 1 ?
C28 N7 H7A 126.8 . . ?
C26 N7 H7A 126.8 . . ?
O2 N7 H7A 6.5 1 . ?
C27 N8 C20 107.1(5) . . ?
C27 N8 O1 127.3(4) . 1 ?
C20 N8 O1 125.4(4) . 1 ?
C27 N8 H8B 126.5 . . ?
C20 N8 H8B 126.5 . . ?
O1 N8 H8B 4.4 1 . ?
C41 N9 C29 105.7(6) . . ?
C41 N9 Ni1 112.4(4) . . ?
C29 N9 Ni1 141.7(5) . . ?
C42 N10 C35 104.4(6) . . ?
C42 N10 Ni1 111.5(4) . . ?
C35 N10 Ni1 141.4(5) . . ?
C41 N11 C34 107.0(6) . . ?
C41 N11 H11B 126.5 . . ?
C34 N11 H11B 126.5 . . ?
C42 N12 C40 106.7(6) . . ?
C42 N12 O4 137.3(5) . 4_575 ?
C40 N12 O4 112.6(5) . 4_575 ?
C42 N12 H12A 126.7 . . ?
C40 N12 H12A 126.7 . . ?
O4 N12 H12A 20.5 4_575 . ?
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 N9 2.093(5) . ?
Ni1 N6 2.093(5) . ?
Ni1 N10 2.111(5) . ?
Ni1 N5 2.123(5) . ?
Ni1 N2 2.141(5) . ?
Ni1 N1 2.182(5) . ?
C1 C2 1.391(10) . ?
C1 C6 1.394(10) . ?
C1 N1 1.395(8) . ?
C2 C3 1.375(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.352(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.405(10) . ?
C5 H5A 0.9300 . ?
C6 N4 1.366(9) . ?
C7 N2 1.393(8) . ?
C7 C12 1.394(9) . ?
C7 C8 1.399(10) . ?
C8 C9 1.356(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.403(12) . ?
C9 H9A 0.9300 . ?
C10 C11 1.353(12) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(10) . ?
C11 H11A 0.9300 . ?
C12 N3 1.390(9) . ?
C13 N1 1.330(8) . ?
C13 N4 1.344(8) . ?
C13 C14 1.429(9) . ?
C14 N2 1.327(8) . ?
C14 N3 1.356(8) . ?
C15 C16 1.387(9) . ?
C15 N5 1.397(8) . ?
C15 C20 1.400(9) . ?
C16 C17 1.381(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.399(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.367(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.398(9) . ?
C19 H19A 0.9300 . ?
C20 N8 1.383(8) . ?
C21 C22 1.388(9) . ?
C21 N6 1.388(8) . ?
C21 C26 1.405(9) . ?
C22 C23 1.369(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.389(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.380(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.387(10) . ?
C25 H25A 0.9300 . ?
C26 N7 1.384(8) . ?
C27 N5 1.327(8) . ?
C27 N8 1.352(8) . ?
C27 C28 1.431(9) . ?
C28 N6 1.329(8) . ?
C28 N7 1.349(8) . ?
C29 C30 1.385(10) . ?
C29 N9 1.393(8) . ?
C29 C34 1.402(10) . ?
C30 C31 1.395(11) . ?
C30 H30A 0.9300 . ?
C31 C32 1.403(13) . ?
C31 H31A 0.9300 . ?
C32 C33 1.363(13) . ?
C32 H32A 0.9300 . ?
C33 C34 1.404(11) . ?
C33 H33A 0.9300 . ?
C34 N11 1.365(9) . ?
C35 N10 1.390(9) . ?
C35 C40 1.390(10) . ?
C35 C36 1.393(10) . ?
C36 C37 1.376(11) . ?
C36 H36A 0.9300 . ?
C37 C38 1.405(13) . ?
C37 H37A 0.9300 . ?
C38 C39 1.368(13) . ?
C38 H38A 0.9300 . ?
C39 C40 1.386(11) . ?
C39 H39A 0.9300 . ?
C40 N12 1.390(10) . ?
C41 N9 1.326(8) . ?
C41 N11 1.350(8) . ?
C41 C42 1.443(9) . ?
C42 N10 1.334(8) . ?
C42 N12 1.343(8) . ?
C43 O1 1.244(9) 1 ?
C43 O1 1.244(9) . ?
C43 O2 1.258(9) 1 ?
C43 O2 1.258(9) . ?
C43 C44 1.521(9) . ?
C44 C46 1.368(10) . ?
C44 C45 1.387(10) . ?
C45 C46 1.386(10) 3_668 ?
C45 H45A 0.9300 . ?
C46 C45 1.386(10) 3_668 ?
C46 H46A 0.9300 . ?
C47 O3 1.236(9) 1 ?
C47 O3 1.236(9) . ?
C47 O4 1.274(9) 1 ?
C47 O4 1.274(9) . ?
C47 C48 1.505(10) . ?
C48 C49 1.371(10) . ?
C48 C50 1.375(10) . ?
C49 C50 1.382(10) 3_677 ?
C49 H49A 0.9300 . ?
C50 C49 1.382(10) 3_677 ?
C50 H50A 0.9300 . ?
O1 O1 0.000(13) 1 ?
O1W O2W 1.08(6) . ?
O2 O2 0.0000 1 ?
O3 O3 0.000(11) 1 ?
O4 O4 0.00(2) 1 ?
N3 O4 2.857(8) 1 ?
N3 H3B 0.8600 . ?
N4 O3 2.632(8) 1 ?
N4 H4B 0.8600 . ?
N7 O2 2.648(7) 1 ?
N7 H7A 0.8600 . ?
N8 O1 2.737(7) 1 ?
N8 H8B 0.8600 . ?
N11 H11B 0.8600 . ?
N12 O4 2.913(9) 4_575 ?
N12 H12A 0.8600 . ?
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
N3 H3B O4 0.86 2.02 2.857(8) 162.9 1
N4 H4B O3 0.86 1.78 2.632(8) 168.9 1
N7 H7A O2 0.86 1.80 2.648(7) 170.4 1
N8 H8B O1 0.86 1.88 2.737(7) 173.5 1
N12 H12A O4 0.86 2.13 2.913(9) 151.4 4_575
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.2(13) . . . . ?
N1 C1 C2 C3 178.4(9) . . . . ?
C1 C2 C3 C4 0.6(16) . . . . ?
C2 C3 C4 C5 -0.6(18) . . . . ?
C3 C4 C5 C6 0.2(16) . . . . ?
C2 C1 C6 N4 178.5(7) . . . . ?
N1 C1 C6 N4 -0.4(8) . . . . ?
C2 C1 C6 C5 -0.2(12) . . . . ?
N1 C1 C6 C5 -179.1(7) . . . . ?
C4 C5 C6 N4 -178.1(9) . . . . ?
C4 C5 C6 C1 0.2(13) . . . . ?
N2 C7 C8 C9 -179.0(8) . . . . ?
C12 C7 C8 C9 2.1(12) . . . . ?
C7 C8 C9 C10 -1.5(15) . . . . ?
C8 C9 C10 C11 0.5(19) . . . . ?
C9 C10 C11 C12 -0.2(18) . . . . ?
C10 C11 C12 N3 179.5(10) . . . . ?
C10 C11 C12 C7 0.8(15) . . . . ?
N2 C7 C12 C11 179.0(8) . . . . ?
C8 C7 C12 C11 -1.8(12) . . . . ?
N2 C7 C12 N3 0.1(8) . . . . ?
C8 C7 C12 N3 179.2(7) . . . . ?
N1 C13 C14 N2 1.7(9) . . . . ?
N4 C13 C14 N2 -179.2(6) . . . . ?
N1 C13 C14 N3 -177.8(6) . . . . ?
N4 C13 C14 N3 1.3(11) . . . . ?
N5 C15 C16 C17 179.2(7) . . . . ?
C20 C15 C16 C17 -0.2(10) . . . . ?
C15 C16 C17 C18 -1.4(11) . . . . ?
C16 C17 C18 C19 2.9(12) . . . . ?
C17 C18 C19 C20 -2.5(11) . . . . ?
C18 C19 C20 N8 -179.5(7) . . . . ?
C18 C19 C20 C15 0.9(11) . . . . ?
C16 C15 C20 N8 -179.3(6) . . . . ?
N5 C15 C20 N8 1.2(7) . . . . ?
C16 C15 C20 C19 0.5(10) . . . . ?
N5 C15 C20 C19 -179.0(6) . . . . ?
N6 C21 C22 C23 -179.8(7) . . . . ?
C26 C21 C22 C23 0.3(11) . . . . ?
C21 C22 C23 C24 0.2(13) . . . . ?
C22 C23 C24 C25 -0.6(16) . . . . ?
C23 C24 C25 C26 0.3(16) . . . . ?
C24 C25 C26 N7 -179.9(9) . . . . ?
C24 C25 C26 C21 0.1(14) . . . . ?
C22 C21 C26 N7 179.6(6) . . . . ?
N6 C21 C26 N7 -0.4(8) . . . . ?
C22 C21 C26 C25 -0.5(12) . . . . ?
N6 C21 C26 C25 179.6(7) . . . . ?
N5 C27 C28 N6 -7.1(9) . . . . ?
N8 C27 C28 N6 172.3(6) . . . . ?
N5 C27 C28 N7 172.2(6) . . . . ?
N8 C27 C28 N7 -8.4(11) . . . . ?
N9 C29 C30 C31 176.6(8) . . . . ?
C34 C29 C30 C31 0.9(12) . . . . ?
C29 C30 C31 C32 0.4(14) . . . . ?
C30 C31 C32 C33 -0.9(17) . . . . ?
C31 C32 C33 C34 0.1(15) . . . . ?
C30 C29 C34 N11 176.7(7) . . . . ?
N9 C29 C34 N11 0.1(8) . . . . ?
C30 C29 C34 C33 -1.7(12) . . . . ?
N9 C29 C34 C33 -178.4(7) . . . . ?
C32 C33 C34 N11 -176.8(9) . . . . ?
C32 C33 C34 C29 1.2(13) . . . . ?
N10 C35 C36 C37 177.0(8) . . . . ?
C40 C35 C36 C37 0.8(12) . . . . ?
C35 C36 C37 C38 -1.9(14) . . . . ?
C36 C37 C38 C39 1.9(16) . . . . ?
C37 C38 C39 C40 -0.7(16) . . . . ?
C38 C39 C40 N12 -177.2(9) . . . . ?
C38 C39 C40 C35 -0.4(14) . . . . ?
N10 C35 C40 C39 -176.5(8) . . . . ?
C36 C35 C40 C39 0.3(12) . . . . ?
N10 C35 C40 N12 0.9(8) . . . . ?
C36 C35 C40 N12 177.8(7) . . . . ?
N9 C41 C42 N10 -5.6(9) . . . . ?
N11 C41 C42 N10 170.8(7) . . . . ?
N9 C41 C42 N12 172.8(7) . . . . ?
N11 C41 C42 N12 -10.8(13) . . . . ?
O1 C43 C44 C46 28.8(12) 1 . . . ?
O1 C43 C44 C46 28.8(12) . . . . ?
O2 C43 C44 C46 -150.9(8) 1 . . . ?
O2 C43 C44 C46 -150.9(8) . . . . ?
O1 C43 C44 C45 -154.8(8) 1 . . . ?
O1 C43 C44 C45 -154.8(8) . . . . ?
O2 C43 C44 C45 25.5(12) 1 . . . ?
O2 C43 C44 C45 25.5(12) . . . . ?
C46 C44 C45 C46 -0.1(15) . . . 3_668 ?
C43 C44 C45 C46 -176.6(8) . . . 3_668 ?
C45 C44 C46 C45 0.1(15) . . . 3_668 ?
C43 C44 C46 C45 176.6(8) . . . 3_668 ?
O3 C47 C48 C49 16.3(12) 1 . . . ?
O3 C47 C48 C49 16.3(12) . . . . ?
O4 C47 C48 C49 -164.0(8) 1 . . . ?
O4 C47 C48 C49 -164.0(8) . . . . ?
O3 C47 C48 C50 -164.1(8) 1 . . . ?
O3 C47 C48 C50 -164.1(8) . . . . ?
O4 C47 C48 C50 15.6(12) 1 . . . ?
O4 C47 C48 C50 15.6(12) . . . . ?
C50 C48 C49 C50 0.3(15) . . . 3_677 ?
C47 C48 C49 C50 179.9(8) . . . 3_677 ?
C49 C48 C50 C49 -0.3(15) . . . 3_677 ?
C47 C48 C50 C49 -179.9(8) . . . 3_677 ?
O2 C43 O1 O1 0.0(13) 1 . . 1 ?
O2 C43 O1 O1 0.0(13) . . . 1 ?
C44 C43 O1 O1 0.0(11) . . . 1 ?
O1 C43 O2 O2 0.0(9) 1 . . 1 ?
O1 C43 O2 O2 0.0(9) . . . 1 ?
C44 C43 O2 O2 0.0(8) . . . 1 ?
O4 C47 O3 O3 0.0(6) 1 . . 1 ?
O4 C47 O3 O3 0.0(6) . . . 1 ?
C48 C47 O3 O3 0.0(6) . . . 1 ?
O3 C47 O4 O4 0.0(7) 1 . . 1 ?
O3 C47 O4 O4 0.0(7) . . . 1 ?
C48 C47 O4 O4 0.0(10) . . . 1 ?
N4 C13 N1 C1 -1.2(7) . . . . ?
C14 C13 N1 C1 178.1(6) . . . . ?
N4 C13 N1 Ni1 -176.4(4) . . . . ?
C14 C13 N1 Ni1 2.8(7) . . . . ?
C2 C1 N1 C13 -177.8(8) . . . . ?
C6 C1 N1 C13 0.9(7) . . . . ?
C2 C1 N1 Ni1 -5.5(14) . . . . ?
C6 C1 N1 Ni1 173.2(5) . . . . ?
N9 Ni1 N1 C13 -99.4(4) . . . . ?
N6 Ni1 N1 C13 84.9(4) . . . . ?
N10 Ni1 N1 C13 -178.3(4) . . . . ?
N5 Ni1 N1 C13 37.4(12) . . . . ?
N2 Ni1 N1 C13 -4.1(4) . . . . ?
N9 Ni1 N1 C1 88.4(8) . . . . ?
N6 Ni1 N1 C1 -87.2(8) . . . . ?
N10 Ni1 N1 C1 9.6(8) . . . . ?
N5 Ni1 N1 C1 -134.7(10) . . . . ?
N2 Ni1 N1 C1 -176.3(8) . . . . ?
N3 C14 N2 C7 0.5(7) . . . . ?
C13 C14 N2 C7 -179.1(6) . . . . ?
N3 C14 N2 Ni1 174.2(4) . . . . ?
C13 C14 N2 Ni1 -5.3(7) . . . . ?
C12 C7 N2 C14 -0.3(8) . . . . ?
C8 C7 N2 C14 -179.3(8) . . . . ?
C12 C7 N2 Ni1 -170.7(6) . . . . ?
C8 C7 N2 Ni1 10.3(13) . . . . ?
N9 Ni1 N2 C14 96.4(4) . . . . ?
N6 Ni1 N2 C14 -88.1(4) . . . . ?
N10 Ni1 N2 C14 33.1(12) . . . . ?
N5 Ni1 N2 C14 -167.7(4) . . . . ?
N1 Ni1 N2 C14 5.0(4) . . . . ?
N9 Ni1 N2 C7 -93.6(7) . . . . ?
N6 Ni1 N2 C7 81.9(7) . . . . ?
N10 Ni1 N2 C7 -156.9(9) . . . . ?
N5 Ni1 N2 C7 2.3(7) . . . . ?
N1 Ni1 N2 C7 175.0(7) . . . . ?
N2 C14 N3 C12 -0.4(8) . . . . ?
C13 C14 N3 C12 179.1(6) . . . . ?
N2 C14 N3 O4 -174.9(5) . . . 1 ?
C13 C14 N3 O4 4.6(11) . . . 1 ?
C11 C12 N3 C14 -178.6(9) . . . . ?
C7 C12 N3 C14 0.2(8) . . . . ?
C11 C12 N3 O4 -2.7(12) . . . 1 ?
C7 C12 N3 O4 176.1(5) . . . 1 ?
N1 C13 N4 C6 0.9(8) . . . . ?
C14 C13 N4 C6 -178.2(6) . . . . ?
N1 C13 N4 O3 171.6(4) . . . 1 ?
C14 C13 N4 O3 -7.5(10) . . . 1 ?
C1 C6 N4 C13 -0.3(8) . . . . ?
C5 C6 N4 C13 178.2(8) . . . . ?
C1 C6 N4 O3 -171.4(5) . . . 1 ?
C5 C6 N4 O3 7.1(11) . . . 1 ?
N8 C27 N5 C15 0.8(7) . . . . ?
C28 C27 N5 C15 -179.7(6) . . . . ?
N8 C27 N5 Ni1 -167.2(4) . . . . ?
C28 C27 N5 Ni1 12.3(7) . . . . ?
C16 C15 N5 C27 179.3(7) . . . . ?
C20 C15 N5 C27 -1.2(7) . . . . ?
C16 C15 N5 Ni1 -19.3(12) . . . . ?
C20 C15 N5 Ni1 160.2(5) . . . . ?
N9 Ni1 N5 C27 175.1(4) . . . . ?
N6 Ni1 N5 C27 -10.1(4) . . . . ?
N10 Ni1 N5 C27 -105.4(4) . . . . ?
N2 Ni1 N5 C27 79.1(4) . . . . ?
N1 Ni1 N5 C27 38.4(12) . . . . ?
N9 Ni1 N5 C15 14.2(7) . . . . ?
N6 Ni1 N5 C15 -171.0(7) . . . . ?
N10 Ni1 N5 C15 93.7(7) . . . . ?
N2 Ni1 N5 C15 -81.8(7) . . . . ?
N1 Ni1 N5 C15 -122.5(11) . . . . ?
N7 C28 N6 C21 0.5(8) . . . . ?
C27 C28 N6 C21 179.9(6) . . . . ?
N7 C28 N6 Ni1 178.2(4) . . . . ?
C27 C28 N6 Ni1 -2.4(7) . . . . ?
C22 C21 N6 C28 180.0(7) . . . . ?
C26 C21 N6 C28 0.0(7) . . . . ?
C22 C21 N6 Ni1 3.4(13) . . . . ?
C26 C21 N6 Ni1 -176.6(6) . . . . ?
N9 Ni1 N6 C28 54.0(19) . . . . ?
N10 Ni1 N6 C28 104.5(5) . . . . ?
N5 Ni1 N6 C28 6.6(4) . . . . ?
N2 Ni1 N6 C28 -86.2(5) . . . . ?
N1 Ni1 N6 C28 -165.0(5) . . . . ?
N9 Ni1 N6 C21 -129.6(16) . . . . ?
N10 Ni1 N6 C21 -79.0(7) . . . . ?
N5 Ni1 N6 C21 -176.9(7) . . . . ?
N2 Ni1 N6 C21 90.2(7) . . . . ?
N1 Ni1 N6 C21 11.4(7) . . . . ?
N6 C28 N7 C26 -0.8(8) . . . . ?
C27 C28 N7 C26 179.9(7) . . . . ?
N6 C28 N7 O2 174.2(5) . . . 1 ?
C27 C28 N7 O2 -5.1(11) . . . 1 ?
C25 C26 N7 C28 -179.3(9) . . . . ?
C21 C26 N7 C28 0.7(8) . . . . ?
C25 C26 N7 O2 5.1(12) . . . 1 ?
C21 C26 N7 O2 -174.9(5) . . . 1 ?
N5 C27 N8 C20 -0.1(7) . . . . ?
C28 C27 N8 C20 -179.5(6) . . . . ?
N5 C27 N8 O1 174.5(4) . . . 1 ?
C28 C27 N8 O1 -5.0(9) . . . 1 ?
C19 C20 N8 C27 179.6(7) . . . . ?
C15 C20 N8 C27 -0.7(7) . . . . ?
C19 C20 N8 O1 4.9(11) . . . 1 ?
C15 C20 N8 O1 -175.4(4) . . . 1 ?
N11 C41 N9 C29 -0.8(8) . . . . ?
C42 C41 N9 C29 176.1(6) . . . . ?
N11 C41 N9 Ni1 176.1(4) . . . . ?
C42 C41 N9 Ni1 -6.9(7) . . . . ?
C30 C29 N9 C41 -175.8(8) . . . . ?
C34 C29 N9 C41 0.4(8) . . . . ?
C30 C29 N9 Ni1 8.8(13) . . . . ?
C34 C29 N9 Ni1 -175.1(6) . . . . ?
N6 Ni1 N9 C41 62.6(19) . . . . ?
N10 Ni1 N9 C41 11.1(4) . . . . ?
N5 Ni1 N9 C41 109.2(4) . . . . ?
N2 Ni1 N9 C41 -157.5(4) . . . . ?
N1 Ni1 N9 C41 -78.4(5) . . . . ?
N6 Ni1 N9 C29 -122.1(17) . . . . ?
N10 Ni1 N9 C29 -173.6(7) . . . . ?
N5 Ni1 N9 C29 -75.5(7) . . . . ?
N2 Ni1 N9 C29 17.8(7) . . . . ?
N1 Ni1 N9 C29 96.9(7) . . . . ?
N12 C42 N10 C35 1.6(8) . . . . ?
C41 C42 N10 C35 -179.8(6) . . . . ?
N12 C42 N10 Ni1 -163.9(5) . . . . ?
C41 C42 N10 Ni1 14.8(7) . . . . ?
C40 C35 N10 C42 -1.5(8) . . . . ?
C36 C35 N10 C42 -177.9(8) . . . . ?
C40 C35 N10 Ni1 156.5(6) . . . . ?
C36 C35 N10 Ni1 -19.9(12) . . . . ?
N9 Ni1 N10 C42 -13.9(5) . . . . ?
N6 Ni1 N10 C42 171.5(5) . . . . ?
N5 Ni1 N10 C42 -107.9(5) . . . . ?
N2 Ni1 N10 C42 51.1(12) . . . . ?
N1 Ni1 N10 C42 78.6(5) . . . . ?
N9 Ni1 N10 C35 -171.0(7) . . . . ?
N6 Ni1 N10 C35 14.5(7) . . . . ?
N5 Ni1 N10 C35 95.0(7) . . . . ?
N2 Ni1 N10 C35 -106.0(11) . . . . ?
N1 Ni1 N10 C35 -78.5(7) . . . . ?
N9 C41 N11 C34 0.9(8) . . . . ?
C42 C41 N11 C34 -175.5(7) . . . . ?
C29 C34 N11 C41 -0.6(8) . . . . ?
C33 C34 N11 C41 177.7(9) . . . . ?
N10 C42 N12 C40 -1.0(8) . . . . ?
C41 C42 N12 C40 -179.5(7) . . . . ?
N10 C42 N12 O4 155.2(5) . . . 4_575 ?
C41 C42 N12 O4 -23.2(12) . . . 4_575 ?
C39 C40 N12 C42 177.2(9) . . . . ?
C35 C40 N12 C42 0.0(8) . . . . ?
C39 C40 N12 O4 14.4(11) . . . 4_575 ?
C35 C40 N12 O4 -162.8(5) . . . 4_575 ?
