#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:55:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178411 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/32/4023211.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_4023211
loop_
_publ_author_name
'Romain Ruppert'
'Christophe Jeandon'
'Henry J. Callot'
_publ_section_title
;
 Nonaromatic Corroles: Regioselectivity of Electrophilic Substitution
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              694
_journal_page_last               700
_journal_paper_doi               10.1021/jo702321h
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         '2(C58 H53 N5 Ni O), 2(C H2 Cl2), O'
_chemical_formula_sum            'C118 H110 Cl4 N10 Ni2 O3'
_chemical_formula_weight         1975.38
_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                 90.0230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.6420(4)
_cell_length_b                   16.1000(4)
_cell_length_c                   18.2340(5)
_cell_measurement_reflns_used    12435
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      1.018
_cell_volume                     5179.1(2)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23168
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12330
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0852
_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)+(0.1350P)²+7.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2539
_reflns_number_gt                8098
_reflns_number_total             12330
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jo702321h-File001.cif
_cod_data_source_block           callo1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023211
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
C1 C 0.6026(2) 0.1620(2) 0.0454(2) 0.0393(9) Uani 1 1 d . . .
C2 C 0.6177(2) 0.2482(2) 0.0407(2) 0.0422(9) Uani 1 1 d . . .
H2 H 0.6615 0.2737 0.0203 0.051 Uiso 1 1 calc R . .
C3 C 0.5565(2) 0.2876(2) 0.0714(2) 0.0394(9) Uani 1 1 d . . .
C4 C 0.5032(2) 0.2233(2) 0.0953(2) 0.0385(9) Uani 1 1 d . . .
C5 C 0.4352(2) 0.2269(2) 0.1341(2) 0.0373(8) Uani 1 1 d . . .
C6 C 0.3981(2) 0.1547(2) 0.1591(2) 0.0367(8) Uani 1 1 d . . .
C7 C 0.3321(2) 0.1540(3) 0.2036(2) 0.0429(9) Uani 1 1 d . . .
H7 H 0.3056 0.2014 0.2212 0.051 Uiso 1 1 calc R . .
C8 C 0.3135(2) 0.0733(3) 0.2166(2) 0.0424(9) Uani 1 1 d . . .
H8 H 0.2720 0.0538 0.2449 0.051 Uiso 1 1 calc R . .
C9 C 0.3682(2) 0.0235(2) 0.1796(2) 0.0365(8) Uani 1 1 d . . .
C10 C 0.3705(2) -0.0653(2) 0.1765(2) 0.0365(8) Uani 1 1 d . . .
C11 C 0.4278(2) -0.1094(2) 0.1438(2) 0.0357(8) Uani 1 1 d . . .
C12 C 0.4305(2) -0.1978(2) 0.1344(2) 0.0381(9) Uani 1 1 d . . .
H12 H 0.3916 -0.2359 0.1473 0.046 Uiso 1 1 calc R . .
C13 C 0.4981(2) -0.2174(2) 0.1039(2) 0.0364(8) Uani 1 1 d . . .
H13 H 0.5153 -0.2715 0.0918 0.044 Uiso 1 1 calc R . .
C14 C 0.5393(2) -0.1405(2) 0.0932(2) 0.0344(8) Uani 1 1 d . . .
C15 C 0.6154(2) -0.1308(2) 0.0653(2) 0.0360(8) Uani 1 1 d . . .
C16 C 0.6384(2) -0.0513(2) 0.0456(2) 0.0376(9) Uani 1 1 d . . .
C17 C 0.7100(2) -0.0307(2) 0.0123(2) 0.0388(9) Uani 1 1 d . . .
C18 C 0.7089(2) 0.0585(3) 0.0023(2) 0.0417(9) Uani 1 1 d . . .
H18 H 0.7476 0.0918 -0.0189 0.050 Uiso 1 1 calc R . .
C19 C 0.6411(2) 0.0850(2) 0.0295(2) 0.0404(9) Uani 1 1 d . . .
C20 C 0.5925(3) 0.4357(3) 0.0659(3) 0.0495(11) Uani 1 1 d . . .
C21 C 0.5636(3) 0.5193(3) 0.0883(3) 0.0649(14) Uani 1 1 d . . .
H21A H 0.5819 0.5324 0.1377 0.097 Uiso 1 1 calc R . .
H21B H 0.5081 0.5188 0.0881 0.097 Uiso 1 1 calc R . .
H21C H 0.5819 0.5613 0.0537 0.097 Uiso 1 1 calc R . .
C22 C 0.4019(2) 0.3092(2) 0.1530(2) 0.0377(9) Uani 1 1 d . . .
C23 C 0.3648(2) 0.3569(2) 0.1011(2) 0.0427(9) Uani 1 1 d . . .
H23 H 0.3558 0.3347 0.0537 0.051 Uiso 1 1 calc R . .
C24 C 0.3406(3) 0.4369(3) 0.1176(2) 0.0466(10) Uani 1 1 d . . .
H24 H 0.3154 0.4685 0.0809 0.056 Uiso 1 1 calc R . .
C25 C 0.3522(3) 0.4717(2) 0.1863(3) 0.0467(10) Uani 1 1 d . . .
C26 C 0.3885(3) 0.4221(3) 0.2384(2) 0.0501(11) Uani 1 1 d . . .
H26 H 0.3964 0.4436 0.2863 0.060 Uiso 1 1 calc R . .
C27 C 0.4131(3) 0.3430(2) 0.2222(2) 0.0457(10) Uani 1 1 d . . .
H27 H 0.4381 0.3112 0.2589 0.055 Uiso 1 1 calc R . .
C28 C 0.3298(3) 0.5601(3) 0.2073(3) 0.0565(12) Uani 1 1 d . . .
C29 C 0.2764(4) 0.5564(3) 0.2745(3) 0.0817(19) Uani 1 1 d . . .
H29A H 0.2300 0.5263 0.2614 0.123 Uiso 1 1 calc R . .
H29B H 0.2633 0.6130 0.2898 0.123 Uiso 1 1 calc R . .
H29C H 0.3019 0.5277 0.3149 0.123 Uiso 1 1 calc R . .
C30 C 0.4014(4) 0.6095(3) 0.2286(3) 0.0718(16) Uani 1 1 d . . .
H30A H 0.4267 0.5819 0.2698 0.108 Uiso 1 1 calc R . .
H30B H 0.3870 0.6659 0.2430 0.108 Uiso 1 1 calc R . .
H30C H 0.4359 0.6119 0.1866 0.108 Uiso 1 1 calc R . .
C31 C 0.2903(4) 0.6056(3) 0.1456(3) 0.0705(15) Uani 1 1 d . . .
H31A H 0.3249 0.6110 0.1039 0.106 Uiso 1 1 calc R . .
H31B H 0.2752 0.6610 0.1625 0.106 Uiso 1 1 calc R . .
H31C H 0.2452 0.5745 0.1306 0.106 Uiso 1 1 calc R . .
C32 C 0.3067(2) -0.1100(2) 0.2128(2) 0.0369(8) Uani 1 1 d . . .
C33 C 0.2319(2) -0.0963(3) 0.1906(3) 0.0478(10) Uani 1 1 d . . .
H33 H 0.2218 -0.0595 0.1511 0.057 Uiso 1 1 calc R . .
C34 C 0.1725(3) -0.1357(3) 0.2259(3) 0.0599(13) Uani 1 1 d . . .
H34 H 0.1222 -0.1268 0.2090 0.072 Uiso 1 1 calc R . .
C35 C 0.1847(3) -0.1879(3) 0.2855(3) 0.0604(14) Uani 1 1 d . A .
C36 C 0.2599(3) -0.2018(3) 0.3065(3) 0.0496(11) Uani 1 1 d . . .
H36 H 0.2702 -0.2383 0.3462 0.060 Uiso 1 1 calc R . .
C37 C 0.3194(2) -0.1638(2) 0.2708(2) 0.0403(9) Uani 1 1 d . . .
H37 H 0.3699 -0.1746 0.2862 0.048 Uiso 1 1 calc R . .
C38 C 0.1177(3) -0.2296(4) 0.3209(4) 0.109(3) Uani 1 1 d D . .
C39 C 0.0450(7) -0.1837(9) 0.3329(14) 0.110(3) Uani 0.50 1 d PD A 1
H39A H 0.0414 -0.1378 0.2978 0.165 Uiso 0.50 1 calc PR A 1
H39B H 0.0439 -0.1617 0.3830 0.165 Uiso 0.50 1 calc PR A 1
H39C H 0.0022 -0.2217 0.3258 0.165 Uiso 0.50 1 calc PR A 1
C40 C 0.0919(8) -0.3022(8) 0.2693(8) 0.110(3) Uani 0.50 1 d PD A 1
H40A H 0.0423 -0.3227 0.2852 0.165 Uiso 0.50 1 calc PR A 1
H40B H 0.1290 -0.3474 0.2717 0.165 Uiso 0.50 1 calc PR A 1
H40C H 0.0883 -0.2819 0.2188 0.165 Uiso 0.50 1 calc PR A 1
C41 C 0.1404(9) -0.2747(10) 0.3906(8) 0.110(3) Uani 0.50 1 d PD A 1
H41A H 0.1536 -0.2340 0.4285 0.165 Uiso 0.50 1 calc PR A 1
H41B H 0.1843 -0.3103 0.3807 0.165 Uiso 0.50 1 calc PR A 1
H41C H 0.0979 -0.3089 0.4077 0.165 Uiso 0.50 1 calc PR A 1
C39B C 0.0619(8) -0.1605(7) 0.3398(14) 0.110(3) Uani 0.50 1 d PD A 2
H39D H 0.0535 -0.1256 0.2965 0.165 Uiso 0.50 1 calc PR A 2
H39E H 0.0827 -0.1265 0.3796 0.165 Uiso 0.50 1 calc PR A 2
H39F H 0.0137 -0.1849 0.3555 0.165 Uiso 0.50 1 calc PR A 2
C40B C 0.0683(7) -0.2728(10) 0.2600(7) 0.110(3) Uani 0.50 1 d PD A 2
H40D H 0.0342 -0.3132 0.2829 0.165 Uiso 0.50 1 calc PR A 2
H40E H 0.1016 -0.3013 0.2252 0.165 Uiso 0.50 1 calc PR A 2
H40F H 0.0384 -0.2307 0.2341 0.165 Uiso 0.50 1 calc PR A 2
C41B C 0.1322(9) -0.3053(9) 0.3679(10) 0.110(3) Uani 0.50 1 d PD A 2
H41D H 0.0864 -0.3187 0.3959 0.165 Uiso 0.50 1 calc PR A 2
H41E H 0.1740 -0.2939 0.4018 0.165 Uiso 0.50 1 calc PR A 2
H41F H 0.1455 -0.3524 0.3364 0.165 Uiso 0.50 1 calc PR A 2
C42 C 0.6730(2) -0.1946(2) 0.0595(2) 0.0370(8) Uani 1 1 d . . .
C43 C 0.6683(2) -0.2728(2) 0.0933(2) 0.0391(9) Uani 1 1 d . . .
H43 H 0.6237 -0.2863 0.1198 0.047 Uiso 1 1 calc R . .
C44 C 0.7257(2) -0.3307(3) 0.0898(2) 0.0434(10) Uani 1 1 d . . .
H44 H 0.7192 -0.3827 0.1136 0.052 Uiso 1 1 calc R . .
C45 C 0.7937(2) -0.3150(3) 0.0517(2) 0.0435(9) Uani 1 1 d . . .
C46 C 0.8006(2) -0.2382(3) 0.0197(2) 0.0426(9) Uani 1 1 d . . .
H46 H 0.8462 -0.2259 -0.0058 0.051 Uiso 1 1 calc R . .
C47 C 0.7434(2) -0.1759(2) 0.0224(2) 0.0383(9) Uani 1 1 d . . .
C48 C 0.8573(3) -0.3800(3) 0.0506(3) 0.0535(11) Uani 1 1 d . . .
C49 C 0.9262(4) -0.3509(5) 0.0085(5) 0.104(3) Uani 1 1 d . . .
H49A H 0.9511 -0.3058 0.0355 0.156 Uiso 1 1 calc R . .
H49B H 0.9106 -0.3307 -0.0399 0.156 Uiso 1 1 calc R . .
H49C H 0.9617 -0.3972 0.0026 0.156 Uiso 1 1 calc R . .
C50 C 0.8283(4) -0.4586(4) 0.0126(6) 0.110(3) Uani 1 1 d . . .
H50A H 0.8705 -0.4972 0.0052 0.165 Uiso 1 1 calc R . .
H50B H 0.8062 -0.4439 -0.0349 0.165 Uiso 1 1 calc R . .
H50C H 0.7896 -0.4850 0.0434 0.165 Uiso 1 1 calc R . .
C51 C 0.8795(4) -0.4011(5) 0.1286(4) 0.102(3) Uani 1 1 d . . .
H51A H 0.8949 -0.3503 0.1543 0.153 Uiso 1 1 calc R . .
H51B H 0.9218 -0.4405 0.1281 0.153 Uiso 1 1 calc R . .
H51C H 0.8361 -0.4260 0.1539 0.153 Uiso 1 1 calc R . .
C52 C 0.7604(2) -0.0937(3) -0.0041(2) 0.0396(9) Uani 1 1 d . . .
C53 C 0.8298(2) -0.0746(3) -0.0478(2) 0.0410(9) Uani 1 1 d . . .
C54 C 0.8445(2) -0.1191(3) -0.1114(2) 0.0474(10) Uani 1 1 d . . .
H54 H 0.8126 -0.1643 -0.1244 0.057 Uiso 1 1 calc R . .
C55 C 0.9051(3) -0.0986(4) -0.1563(3) 0.0591(13) Uani 1 1 d . . .
H55 H 0.9147 -0.1292 -0.1998 0.071 Uiso 1 1 calc R . .
C56 C 0.9517(3) -0.0325(3) -0.1368(3) 0.0626(14) Uani 1 1 d . . .
H56 H 0.9929 -0.0176 -0.1676 0.075 Uiso 1 1 calc R . .
C57 C 0.9387(3) 0.0112(3) -0.0734(3) 0.0588(13) Uani 1 1 d . . .
H57 H 0.9712 0.0557 -0.0601 0.071 Uiso 1 1 calc R . .
C58 C 0.8777(2) -0.0100(3) -0.0287(3) 0.0460(10) Uani 1 1 d . . .
H58 H 0.8688 0.0202 0.0152 0.055 Uiso 1 1 calc R . .
C59 C 0.8133(3) 0.8425(4) 0.1997(3) 0.0705(15) Uani 1 1 d . . .
H59A H 0.8042 0.7884 0.1755 0.085 Uiso 1 1 calc R . .
H59B H 0.7677 0.8775 0.1923 0.085 Uiso 1 1 calc R . .
N1 N 0.53494(18) 0.14814(19) 0.07807(18) 0.0370(7) Uani 1 1 d . . .
N2 N 0.42016(18) 0.07330(19) 0.14549(18) 0.0350(7) Uani 1 1 d . . .
N3 N 0.49455(18) -0.07594(19) 0.11454(18) 0.0350(7) Uani 1 1 d . . .
N4 N 0.59735(19) 0.0179(2) 0.05337(19) 0.0385(7) Uani 1 1 d . . .
N5 N 0.5434(2) 0.3721(2) 0.0813(2) 0.0457(8) Uani 1 1 d . . .
H5 H 0.4990 0.3861 0.0993 0.055 Uiso 1 1 calc R . .
O1 O 0.6535(2) 0.4246(2) 0.0367(2) 0.0679(10) Uani 1 1 d . . .
O2 O 0.0858(6) -0.0935(13) 0.6515(9) 0.193(8) Uani 0.50 1 d P . .
Cl1 Cl 0.89055(13) 0.89030(16) 0.15995(11) 0.1211(6) Uani 1 1 d . . .
Cl2 Cl 0.82714(13) 0.82677(17) 0.29283(11) 0.1211(6) Uani 1 1 d . . .
Ni1 Ni 0.50798(3) 0.03898(3) 0.09852(3) 0.03460(17) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 110.8(4) . . ?
N1 C1 C19 111.2(3) . . ?
C2 C1 C19 137.9(4) . . ?
C3 C2 C1 106.3(4) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 N5 129.4(4) . . ?
C2 C3 C4 107.5(3) . . ?
N5 C3 C4 123.2(4) . . ?
N1 C4 C5 120.3(3) . . ?
N1 C4 C3 107.1(3) . . ?
C5 C4 C3 132.4(4) . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 C22 119.5(3) . . ?
C6 C5 C22 118.4(3) . . ?
N2 C6 C5 126.1(3) . . ?
N2 C6 C7 108.9(3) . . ?
C5 C6 C7 124.9(4) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 107.0(4) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 109.9(3) . . ?
N2 C9 C10 123.2(3) . . ?
C8 C9 C10 126.8(4) . . ?
C11 C10 C9 123.7(4) . . ?
C11 C10 C32 120.0(3) . . ?
C9 C10 C32 116.3(3) . . ?
C10 C11 N3 125.9(3) . . ?
C10 C11 C12 126.2(4) . . ?
N3 C11 C12 107.9(3) . . ?
C13 C12 C11 108.0(3) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
N3 C14 C15 123.8(3) . . ?
N3 C14 C13 108.8(3) . . ?
C15 C14 C13 127.4(3) . . ?
C16 C15 C14 117.6(3) . . ?
C16 C15 C42 115.4(3) . . ?
C14 C15 C42 126.9(3) . . ?
N4 C16 C15 125.6(4) . . ?
N4 C16 C17 109.1(3) . . ?
C15 C16 C17 125.3(4) . . ?
C52 C17 C16 119.1(4) . . ?
C52 C17 C18 135.2(4) . . ?
C16 C17 C18 105.6(3) . . ?
C19 C18 C17 106.1(3) . . ?
C19 C18 H18 127.0 . . ?
C17 C18 H18 127.0 . . ?
C18 C19 N4 110.8(3) . . ?
C18 C19 C1 139.0(4) . . ?
N4 C19 C1 110.0(3) . . ?
O1 C20 N5 122.7(4) . . ?
O1 C20 C21 123.6(4) . . ?
N5 C20 C21 113.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.1(4) . . ?
C23 C22 C5 121.6(4) . . ?
C27 C22 C5 120.2(4) . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 121.5(4) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 116.9(4) . . ?
C24 C25 C28 124.4(4) . . ?
C26 C25 C28 118.7(4) . . ?
C27 C26 C25 121.9(4) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C31 C28 C25 112.6(4) . . ?
C31 C28 C30 108.3(4) . . ?
C25 C28 C30 109.4(4) . . ?
C31 C28 C29 109.0(5) . . ?
C25 C28 C29 108.8(4) . . ?
C30 C28 C29 108.6(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 118.2(4) . . ?
C37 C32 C10 121.2(4) . . ?
C33 C32 C10 120.5(4) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 121.6(4) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 117.2(4) . . ?
C34 C35 C38 119.0(5) . . ?
C36 C35 C38 123.8(5) . . ?
C37 C36 C35 121.5(4) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C32 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C39 C38 C35 121.1(6) . . ?
C39 C38 C41B 117.4(10) . . ?
C35 C38 C41B 118.1(7) . . ?
C39 C38 C41 109.8(12) . . ?
C35 C38 C41 111.5(8) . . ?
C35 C38 C39B 106.2(6) . . ?
C41B C38 C39B 124.7(11) . . ?
C41 C38 C39B 109.3(13) . . ?
C39 C38 C40 102.0(11) . . ?
C35 C38 C40 107.6(7) . . ?
C41B C38 C40 77.7(10) . . ?
C41 C38 C40 102.8(10) . . ?
C39B C38 C40 119.5(12) . . ?
C39 C38 C40B 81.2(12) . . ?
C35 C38 C40B 109.2(7) . . ?
C41B C38 C40B 97.8(10) . . ?
C41 C38 C40B 121.7(10) . . ?
C39B C38 C40B 97.1(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38 C40B H40D 109.5 . . ?
C38 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38 C41B H41D 109.5 . . ?
C38 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C38 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C43 C42 C47 116.3(3) . . ?
C43 C42 C15 124.2(3) . . ?
C47 C42 C15 119.3(3) . . ?
C44 C43 C42 122.9(4) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C43 C44 C45 121.8(4) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C46 C45 C44 116.5(4) . . ?
C46 C45 C48 122.9(4) . . ?
C44 C45 C48 120.5(4) . . ?
C45 C46 C47 123.9(4) . . ?
C45 C46 H46 118.1 . . ?
C47 C46 H46 118.1 . . ?
C46 C47 C52 119.3(4) . . ?
C46 C47 C42 118.5(4) . . ?
C52 C47 C42 121.8(4) . . ?
C49 C48 C51 109.8(5) . . ?
C49 C48 C50 107.2(6) . . ?
C51 C48 C50 109.0(6) . . ?
C49 C48 C45 112.6(4) . . ?
C51 C48 C45 109.2(4) . . ?
C50 C48 C45 109.0(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C17 C52 C47 117.9(4) . . ?
C17 C52 C53 119.5(4) . . ?
C47 C52 C53 122.6(4) . . ?
C58 C53 C54 118.9(4) . . ?
C58 C53 C52 121.4(4) . . ?
C54 C53 C52 119.6(4) . . ?
C55 C54 C53 121.0(5) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 119.2(5) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 119.8(5) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 120.6(5) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
Cl1 C59 Cl2 111.4(3) . . ?
Cl1 C59 H59A 109.3 . . ?
Cl2 C59 H59A 109.3 . . ?
Cl1 C59 H59B 109.3 . . ?
Cl2 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C1 N1 C4 108.4(3) . . ?
C1 N1 Ni1 118.0(3) . . ?
C4 N1 Ni1 133.2(3) . . ?
C9 N2 C6 106.5(3) . . ?
C9 N2 Ni1 126.6(3) . . ?
C6 N2 Ni1 126.7(3) . . ?
C14 N3 C11 107.6(3) . . ?
C14 N3 Ni1 129.1(3) . . ?
C11 N3 Ni1 122.8(3) . . ?
C16 N4 C19 108.2(3) . . ?
C16 N4 Ni1 132.6(3) . . ?
C19 N4 Ni1 118.5(3) . . ?
C20 N5 C3 126.9(4) . . ?
C20 N5 H5 116.6 . . ?
C3 N5 H5 116.6 . . ?
N4 Ni1 N2 173.36(14) . . ?
N4 Ni1 N1 82.15(14) . . ?
N2 Ni1 N1 91.42(14) . . ?
N4 Ni1 N3 89.75(14) . . ?
N2 Ni1 N3 96.63(13) . . ?
N1 Ni1 N3 171.83(14) . . ?
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
C1 N1 1.353(5) . ?
C1 C2 1.416(5) . ?
C1 C19 1.443(6) . ?
C2 C3 1.373(6) . ?
C2 H2 0.9500 . ?
C3 N5 1.391(5) . ?
C3 C4 1.465(5) . ?
C4 N1 1.370(5) . ?
C4 C5 1.395(6) . ?
C5 C6 1.408(5) . ?
C5 C22 1.490(5) . ?
C6 N2 1.390(5) . ?
C6 C7 1.420(6) . ?
C7 C8 1.362(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(6) . ?
C8 H8 0.9500 . ?
C9 N2 1.367(5) . ?
C9 C10 1.432(5) . ?
C10 C11 1.372(5) . ?
C10 C32 1.491(5) . ?
C11 N3 1.401(5) . ?
C11 C12 1.434(5) . ?
C12 C13 1.353(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.449(5) . ?
C13 H13 0.9500 . ?
C14 N3 1.362(5) . ?
C14 C15 1.443(5) . ?
C15 C16 1.389(5) . ?
C15 C42 1.450(5) . ?
C16 N4 1.336(5) . ?
C16 C17 1.441(5) . ?
C17 C52 1.381(6) . ?
C17 C18 1.448(5) . ?
C18 C19 1.363(6) . ?
C18 H18 0.9500 . ?
C19 N4 1.398(5) . ?
C20 O1 1.214(6) . ?
C20 N5 1.370(5) . ?
C20 C21 1.497(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.382(6) . ?
C22 C27 1.389(6) . ?
C23 C24 1.390(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 C28 1.526(6) . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C31 1.513(7) . ?
C28 C30 1.542(8) . ?
C28 C29 1.547(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.384(6) . ?
C32 C33 1.398(6) . ?
C33 C34 1.384(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(7) . ?
C35 C38 1.504(7) . ?
C36 C37 1.380(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.495(9) . ?
C38 C41B 1.512(9) . ?
C38 C41 1.517(9) . ?
C38 C39B 1.525(9) . ?
C38 C40 1.568(9) . ?
C38 C40B 1.573(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42 C43 1.403(5) . ?
C42 C47 1.446(5) . ?
C43 C44 1.378(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.409(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(6) . ?
C45 C48 1.534(6) . ?
C46 C47 1.422(6) . ?
C46 H46 0.9500 . ?
C47 C52 1.440(6) . ?
C48 C49 1.513(7) . ?
C48 C51 1.514(8) . ?
C48 C50 1.531(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.492(5) . ?
C53 C58 1.385(6) . ?
C53 C54 1.387(6) . ?
C54 C55 1.387(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.372(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 Cl1 1.726(6) . ?
C59 Cl2 1.734(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
N1 Ni1 1.859(3) . ?
N2 Ni1 1.855(3) . ?
N3 Ni1 1.888(3) . ?
N4 Ni1 1.811(3) . ?
N5 H5 0.8800 . ?
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
N1 C1 C2 C3 -0.3(5) . . . . ?
C19 C1 C2 C3 -175.2(5) . . . . ?
C1 C2 C3 N5 179.1(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 N1 0.2(5) . . . . ?
N5 C3 C4 N1 -178.9(4) . . . . ?
C2 C3 C4 C5 174.7(4) . . . . ?
N5 C3 C4 C5 -4.4(7) . . . . ?
N1 C4 C5 C6 2.2(6) . . . . ?
C3 C4 C5 C6 -171.8(4) . . . . ?
N1 C4 C5 C22 179.5(4) . . . . ?
C3 C4 C5 C22 5.5(7) . . . . ?
C4 C5 C6 N2 -4.0(6) . . . . ?
C22 C5 C6 N2 178.7(4) . . . . ?
C4 C5 C6 C7 174.8(4) . . . . ?
C22 C5 C6 C7 -2.5(6) . . . . ?
N2 C6 C7 C8 -0.6(5) . . . . ?
C5 C6 C7 C8 -179.6(4) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 N2 1.0(5) . . . . ?
C7 C8 C9 C10 -178.6(4) . . . . ?
N2 C9 C10 C11 4.9(6) . . . . ?
C8 C9 C10 C11 -175.5(4) . . . . ?
N2 C9 C10 C32 -176.3(4) . . . . ?
C8 C9 C10 C32 3.3(6) . . . . ?
C9 C10 C11 N3 5.7(7) . . . . ?
C32 C10 C11 N3 -173.0(4) . . . . ?
C9 C10 C11 C12 -175.2(4) . . . . ?
C32 C10 C11 C12 6.1(6) . . . . ?
C10 C11 C12 C13 -176.3(4) . . . . ?
N3 C11 C12 C13 2.9(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 N3 -2.6(5) . . . . ?
C12 C13 C14 C15 177.1(4) . . . . ?
N3 C14 C15 C16 -13.2(6) . . . . ?
C13 C14 C15 C16 167.2(4) . . . . ?
N3 C14 C15 C42 162.8(4) . . . . ?
C13 C14 C15 C42 -16.8(7) . . . . ?
C14 C15 C16 N4 3.3(6) . . . . ?
C42 C15 C16 N4 -173.1(4) . . . . ?
C14 C15 C16 C17 -175.6(4) . . . . ?
C42 C15 C16 C17 7.9(6) . . . . ?
N4 C16 C17 C52 -177.0(4) . . . . ?
C15 C16 C17 C52 2.1(6) . . . . ?
N4 C16 C17 C18 1.3(5) . . . . ?
C15 C16 C17 C18 -179.6(4) . . . . ?
C52 C17 C18 C19 178.7(5) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 N4 -2.5(5) . . . . ?
C17 C18 C19 C1 172.2(5) . . . . ?
N1 C1 C19 C18 -175.5(5) . . . . ?
C2 C1 C19 C18 -0.6(10) . . . . ?
N1 C1 C19 N4 -0.7(5) . . . . ?
C2 C1 C19 N4 174.2(5) . . . . ?
C4 C5 C22 C23 76.4(5) . . . . ?
C6 C5 C22 C23 -106.2(5) . . . . ?
C4 C5 C22 C27 -98.2(5) . . . . ?
C6 C5 C22 C27 79.1(5) . . . . ?
C27 C22 C23 C24 1.0(6) . . . . ?
C5 C22 C23 C24 -173.7(4) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 C26 -0.8(7) . . . . ?
C23 C24 C25 C28 177.6(5) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C28 C25 C26 C27 -177.3(4) . . . . ?
C25 C26 C27 C22 -0.6(7) . . . . ?
C23 C22 C27 C26 -0.6(6) . . . . ?
C5 C22 C27 C26 174.3(4) . . . . ?
C24 C25 C28 C31 2.2(7) . . . . ?
C26 C25 C28 C31 -179.4(5) . . . . ?
C24 C25 C28 C30 -118.3(5) . . . . ?
C26 C25 C28 C30 60.1(6) . . . . ?
C24 C25 C28 C29 123.2(6) . . . . ?
C26 C25 C28 C29 -58.3(6) . . . . ?
C11 C10 C32 C37 60.0(6) . . . . ?
C9 C10 C32 C37 -118.8(4) . . . . ?
C11 C10 C32 C33 -122.3(4) . . . . ?
C9 C10 C32 C33 58.9(5) . . . . ?
C37 C32 C33 C34 -0.1(7) . . . . ?
C10 C32 C33 C34 -177.9(4) . . . . ?
C32 C33 C34 C35 2.0(8) . . . . ?
C33 C34 C35 C36 -2.6(8) . . . . ?
C33 C34 C35 C38 -179.4(5) . . . . ?
C34 C35 C36 C37 1.5(7) . . . . ?
C38 C35 C36 C37 178.2(5) . . . . ?
C35 C36 C37 C32 0.3(7) . . . . ?
C33 C32 C37 C36 -1.0(6) . . . . ?
C10 C32 C37 C36 176.8(4) . . . . ?
C34 C35 C38 C39 -40.9(15) . . . . ?
C36 C35 C38 C39 142.5(13) . . . . ?
C34 C35 C38 C41B 160.7(11) . . . . ?
C36 C35 C38 C41B -15.9(13) . . . . ?
C34 C35 C38 C41 -172.5(9) . . . . ?
C36 C35 C38 C41 11.0(11) . . . . ?
C34 C35 C38 C39B -53.5(13) . . . . ?
C36 C35 C38 C39B 129.9(12) . . . . ?
C34 C35 C38 C40 75.5(9) . . . . ?
C36 C35 C38 C40 -101.1(9) . . . . ?
C34 C35 C38 C40B 50.2(9) . . . . ?
C36 C35 C38 C40B -126.3(8) . . . . ?
C16 C15 C42 C43 163.2(4) . . . . ?
C14 C15 C42 C43 -12.9(6) . . . . ?
C16 C15 C42 C47 -10.9(5) . . . . ?
C14 C15 C42 C47 173.0(4) . . . . ?
C47 C42 C43 C44 -2.5(6) . . . . ?
C15 C42 C43 C44 -176.7(4) . . . . ?
C42 C43 C44 C45 0.3(7) . . . . ?
C43 C44 C45 C46 1.4(6) . . . . ?
C43 C44 C45 C48 178.3(4) . . . . ?
C44 C45 C46 C47 -0.7(7) . . . . ?
C48 C45 C46 C47 -177.6(4) . . . . ?
C45 C46 C47 C52 171.5(4) . . . . ?
C45 C46 C47 C42 -1.5(7) . . . . ?
C43 C42 C47 C46 3.0(6) . . . . ?
C15 C42 C47 C46 177.6(4) . . . . ?
C43 C42 C47 C52 -169.8(4) . . . . ?
C15 C42 C47 C52 4.7(6) . . . . ?
C46 C45 C48 C49 -2.0(7) . . . . ?
C44 C45 C48 C49 -178.7(5) . . . . ?
C46 C45 C48 C51 120.3(6) . . . . ?
C44 C45 C48 C51 -56.4(6) . . . . ?
C46 C45 C48 C50 -120.7(6) . . . . ?
C44 C45 C48 C50 62.5(7) . . . . ?
C16 C17 C52 C47 -8.7(6) . . . . ?
C18 C17 C52 C47 173.5(5) . . . . ?
C16 C17 C52 C53 171.5(4) . . . . ?
C18 C17 C52 C53 -6.2(8) . . . . ?
C46 C47 C52 C17 -167.4(4) . . . . ?
C42 C47 C52 C17 5.4(6) . . . . ?
C46 C47 C52 C53 12.4(6) . . . . ?
C42 C47 C52 C53 -174.8(4) . . . . ?
C17 C52 C53 C58 50.8(6) . . . . ?
C47 C52 C53 C58 -129.0(5) . . . . ?
C17 C52 C53 C54 -125.3(5) . . . . ?
C47 C52 C53 C54 54.9(6) . . . . ?
C58 C53 C54 C55 -1.4(7) . . . . ?
C52 C53 C54 C55 174.8(4) . . . . ?
C53 C54 C55 C56 0.2(7) . . . . ?
C54 C55 C56 C57 0.9(8) . . . . ?
C55 C56 C57 C58 -0.9(8) . . . . ?
C54 C53 C58 C57 1.4(7) . . . . ?
C52 C53 C58 C57 -174.8(4) . . . . ?
C56 C57 C58 C53 -0.2(7) . . . . ?
C2 C1 N1 C4 0.4(5) . . . . ?
C19 C1 N1 C4 176.8(3) . . . . ?
C2 C1 N1 Ni1 -173.9(3) . . . . ?
C19 C1 N1 Ni1 2.4(5) . . . . ?
C5 C4 N1 C1 -175.7(4) . . . . ?
C3 C4 N1 C1 -0.3(4) . . . . ?
C5 C4 N1 Ni1 -2.5(6) . . . . ?
C3 C4 N1 Ni1 172.8(3) . . . . ?
C8 C9 N2 C6 -1.3(5) . . . . ?
C10 C9 N2 C6 178.3(4) . . . . ?
C8 C9 N2 Ni1 173.1(3) . . . . ?
C10 C9 N2 Ni1 -7.3(6) . . . . ?
C5 C6 N2 C9 -179.8(4) . . . . ?
C7 C6 N2 C9 1.2(4) . . . . ?
C5 C6 N2 Ni1 5.8(6) . . . . ?
C7 C6 N2 Ni1 -173.2(3) . . . . ?
C15 C14 N3 C11 -175.3(4) . . . . ?
C13 C14 N3 C11 4.4(4) . . . . ?
C15 C14 N3 Ni1 12.7(6) . . . . ?
C13 C14 N3 Ni1 -167.7(3) . . . . ?
C10 C11 N3 C14 174.7(4) . . . . ?
C12 C11 N3 C14 -4.5(4) . . . . ?
C10 C11 N3 Ni1 -12.6(6) . . . . ?
C12 C11 N3 Ni1 168.2(3) . . . . ?
C15 C16 N4 C19 178.0(4) . . . . ?
C17 C16 N4 C19 -2.9(5) . . . . ?
C15 C16 N4 Ni1 8.1(7) . . . . ?
C17 C16 N4 Ni1 -172.8(3) . . . . ?
C18 C19 N4 C16 3.5(5) . . . . ?
C1 C19 N4 C16 -172.9(4) . . . . ?
C18 C19 N4 Ni1 175.0(3) . . . . ?
C1 C19 N4 Ni1 -1.3(5) . . . . ?
O1 C20 N5 C3 4.7(8) . . . . ?
C21 C20 N5 C3 -175.4(4) . . . . ?
C2 C3 N5 C20 -4.3(8) . . . . ?
C4 C3 N5 C20 174.5(4) . . . . ?
C16 N4 Ni1 N1 171.2(4) . . . . ?
C19 N4 Ni1 N1 2.1(3) . . . . ?
C16 N4 Ni1 N3 -7.7(4) . . . . ?
C19 N4 Ni1 N3 -176.8(3) . . . . ?
C9 N2 Ni1 N1 -177.7(3) . . . . ?
C6 N2 Ni1 N1 -4.4(3) . . . . ?
C9 N2 Ni1 N3 0.9(3) . . . . ?
C6 N2 Ni1 N3 174.3(3) . . . . ?
C1 N1 Ni1 N4 -2.5(3) . . . . ?
C4 N1 Ni1 N4 -175.2(4) . . . . ?
C1 N1 Ni1 N2 175.8(3) . . . . ?
C4 N1 Ni1 N2 3.1(4) . . . . ?
C14 N3 Ni1 N4 -2.5(4) . . . . ?
C11 N3 Ni1 N4 -173.5(3) . . . . ?
C14 N3 Ni1 N2 179.3(3) . . . . ?
C11 N3 Ni1 N2 8.3(3) . . . . ?
