#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316693.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_4316693
loop_
_publ_author_name
'Octavia A. Blackburn'
'Benjamin J. Coe'
'John Fielden'
'Madeleine Helliwell'
'Joseph J. W. McDouall'
'Michael G. Hutchings'
_publ_section_title
;
 Nickel(II) and Palladium(II) Complexes of Azobenzene-Containing Ligands
 as Dichroic Dyes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9136
_journal_page_last               9150
_journal_paper_doi               10.1021/ic1000842
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C68 H88 N6 Ni O4'
_chemical_formula_sum            'C68 H88 N6 Ni O4'
_chemical_formula_weight         1112.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.935(11)
_cell_angle_beta                 92.051(9)
_cell_angle_gamma                94.684(9)
_cell_formula_units_Z            2
_cell_length_a                   12.0900(10)
_cell_length_b                   16.281(2)
_cell_length_c                   16.502(2)
_cell_measurement_reflns_used    3253
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5640
_cell_measurement_theta_min      2.6526
_cell_volume                     2995.3(6)
_computing_cell_refinement
; 
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
; 
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1697
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15493
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_correction_T_min  0.8636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic plate'
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0486
_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)+(0.0704P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                3912
_reflns_number_total             8552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1000842_si_002_5.cif
_cod_data_source_block           14
_cod_database_code               4316693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8710(5) 0.5607(3) 0.4220(3) 0.0172(14) Uani 1 1 d . . .
H1 H 0.9269 0.5986 0.4644 0.021 Uiso 1 1 calc R . .
C2 C 0.8162(5) 0.4898(3) 0.4416(3) 0.0147(14) Uani 1 1 d . . .
C3 C 0.8438(5) 0.4799(3) 0.5206(3) 0.0182(14) Uani 1 1 d . . .
H3 H 0.9023 0.5188 0.5594 0.022 Uiso 1 1 calc R . .
C4 C 0.7883(5) 0.4155(3) 0.5434(3) 0.0177(14) Uani 1 1 d . . .
C5 C 0.6990(5) 0.3594(3) 0.4869(3) 0.0174(14) Uani 1 1 d . . .
H5 H 0.6581 0.3162 0.5030 0.021 Uiso 1 1 calc R . .
C6 C 0.6715(5) 0.3671(3) 0.4094(3) 0.0171(14) Uani 1 1 d . . .
H6 H 0.6124 0.3280 0.3717 0.021 Uiso 1 1 calc R . .
C7 C 0.7284(5) 0.4317(3) 0.3838(3) 0.0140(14) Uani 1 1 d . . .
C8 C 0.8034(5) 0.3442(3) 0.7219(3) 0.0172(14) Uani 1 1 d . . .
C9 C 0.8659(5) 0.4119(3) 0.7922(3) 0.0184(15) Uani 1 1 d . . .
H9 H 0.8911 0.4666 0.7873 0.022 Uiso 1 1 calc R . .
C10 C 0.8904(5) 0.3987(3) 0.8684(3) 0.0199(15) Uani 1 1 d . . .
H10 H 0.9332 0.4448 0.9152 0.024 Uiso 1 1 calc R . .
C11 C 0.8546(5) 0.3194(3) 0.8792(3) 0.0152(14) Uani 1 1 d . . .
C12 C 0.7916(5) 0.2542(3) 0.8089(3) 0.0199(15) Uani 1 1 d . . .
H12 H 0.7664 0.1995 0.8137 0.024 Uiso 1 1 calc R . .
C13 C 0.7647(5) 0.2661(3) 0.7323(3) 0.0221(15) Uani 1 1 d . . .
H13 H 0.7195 0.2208 0.6865 0.026 Uiso 1 1 calc R . .
C14 C 0.8835(5) 0.3044(3) 0.9601(3) 0.0165(14) Uani 1 1 d . . .
C15 C 0.9037(5) 0.3749(3) 1.0415(3) 0.0167(14) Uani 1 1 d . . .
H15 H 0.8984 0.4340 1.0451 0.020 Uiso 1 1 calc R . .
C16 C 0.9315(5) 0.3601(4) 1.1169(3) 0.0192(15) Uani 1 1 d . . .
H16 H 0.9456 0.4092 1.1712 0.023 Uiso 1 1 calc R . .
C17 C 0.9385(5) 0.2749(4) 1.1135(3) 0.0188(14) Uani 1 1 d . . .
C18 C 0.9205(5) 0.2036(4) 1.0332(3) 0.0229(15) Uani 1 1 d . . .
H18 H 0.9268 0.1447 1.0299 0.027 Uiso 1 1 calc R . .
C19 C 0.8933(5) 0.2190(3) 0.9586(3) 0.0207(15) Uani 1 1 d . . .
H19 H 0.8809 0.1698 0.9043 0.025 Uiso 1 1 calc R . .
C20 C 0.9616(5) 0.3209(4) 1.2699(3) 0.0258(16) Uani 1 1 d . . .
H20A H 0.8930 0.3512 1.2744 0.031 Uiso 1 1 calc R . .
H20B H 1.0266 0.3658 1.2810 0.031 Uiso 1 1 calc R . .
C21 C 0.9662(5) 0.2771(4) 1.3358(3) 0.0244(15) Uani 1 1 d . . .
H21A H 0.9658 0.3235 1.3952 0.029 Uiso 1 1 calc R . .
H21B H 1.0373 0.2503 1.3323 0.029 Uiso 1 1 calc R . .
C22 C 0.8709(5) 0.2055(4) 1.3232(3) 0.0251(16) Uani 1 1 d . . .
H22A H 0.8791 0.1537 1.2689 0.030 Uiso 1 1 calc R . .
H22B H 0.7997 0.2289 1.3161 0.030 Uiso 1 1 calc R . .
C23 C 0.8673(5) 0.1753(4) 1.3999(3) 0.0257(16) Uani 1 1 d . . .
H23A H 0.8640 0.2281 1.4544 0.031 Uiso 1 1 calc R . .
H23B H 0.9374 0.1495 1.4047 0.031 Uiso 1 1 calc R . .
C24 C 0.7698(5) 0.1071(4) 1.3933(3) 0.0241(15) Uani 1 1 d . . .
H24A H 0.6994 0.1324 1.3882 0.029 Uiso 1 1 calc R . .
H24B H 0.7733 0.0536 1.3394 0.029 Uiso 1 1 calc R . .
C25 C 0.7692(5) 0.0796(4) 1.4719(3) 0.0320(17) Uani 1 1 d . . .
H25A H 0.7633 0.1329 1.5254 0.038 Uiso 1 1 calc R . .
H25B H 0.8410 0.0565 1.4781 0.038 Uiso 1 1 calc R . .
C26 C 0.6743(6) 0.0086(4) 1.4655(4) 0.044(2) Uani 1 1 d . . .
H26A H 0.6027 0.0318 1.4620 0.066 Uiso 1 1 calc R . .
H26B H 0.6798 -0.0068 1.5174 0.066 Uiso 1 1 calc R . .
H26C H 0.6796 -0.0447 1.4129 0.066 Uiso 1 1 calc R . .
C27 C 0.9142(5) 0.6650(3) 0.3598(3) 0.0169(14) Uani 1 1 d . . .
H27A H 0.9353 0.6603 0.3010 0.020 Uiso 1 1 calc R . .
H27B H 0.9832 0.6774 0.3983 0.020 Uiso 1 1 calc R . .
C28 C 0.8420(5) 0.7407(3) 0.3963(3) 0.0219(15) Uani 1 1 d . . .
H28A H 0.8135 0.7404 0.4517 0.026 Uiso 1 1 calc R . .
H28B H 0.7773 0.7315 0.3542 0.026 Uiso 1 1 calc R . .
C29 C 0.9061(5) 0.8310(3) 0.4135(3) 0.0252(15) Uani 1 1 d . . .
H29A H 0.8652 0.8781 0.4538 0.030 Uiso 1 1 calc R . .
H29B H 0.9795 0.8336 0.4435 0.030 Uiso 1 1 calc R . .
C30 C 0.9241(5) 0.8507(3) 0.3326(3) 0.0262(15) Uani 1 1 d . . .
H30A H 0.8515 0.8595 0.3091 0.031 Uiso 1 1 calc R . .
H30B H 0.9514 0.7980 0.2878 0.031 Uiso 1 1 calc R . .
C31 C 1.0049(5) 0.9310(3) 0.3459(3) 0.0260(16) Uani 1 1 d . . .
H31A H 0.9827 0.9820 0.3958 0.031 Uiso 1 1 calc R . .
H31B H 1.0796 0.9190 0.3626 0.031 Uiso 1 1 calc R . .
C32 C 1.0136(5) 0.9577(4) 0.2685(3) 0.0262(16) Uani 1 1 d . . .
H32A H 1.0196 0.9035 0.2158 0.031 Uiso 1 1 calc R . .
H32B H 0.9437 0.9820 0.2598 0.031 Uiso 1 1 calc R . .
C33 C 1.1089(5) 1.0246(4) 0.2743(4) 0.0331(18) Uani 1 1 d . . .
H33A H 1.1787 1.0020 0.2862 0.040 Uiso 1 1 calc R . .
H33B H 1.1007 1.0802 0.3248 0.040 Uiso 1 1 calc R . .
C34 C 1.1197(5) 1.0467(4) 0.1930(3) 0.0309(17) Uani 1 1 d . . .
H34A H 1.1150 0.9914 0.1410 0.046 Uiso 1 1 calc R . .
H34B H 1.1915 1.0812 0.1975 0.046 Uiso 1 1 calc R . .
H34C H 1.0594 1.0817 0.1881 0.046 Uiso 1 1 calc R . .
C35 C 0.6348(5) 0.4545(3) 0.0850(3) 0.0173(14) Uani 1 1 d . . .
H35 H 0.5791 0.4162 0.0427 0.021 Uiso 1 1 calc R . .
C36 C 0.6957(5) 0.5193(3) 0.0613(3) 0.0141(14) Uani 1 1 d . . .
C37 C 0.6740(5) 0.5230(3) -0.0208(3) 0.0180(14) Uani 1 1 d . . .
H37 H 0.6165 0.4829 -0.0596 0.022 Uiso 1 1 calc R . .
C38 C 0.7335(5) 0.5830(3) -0.0472(3) 0.0141(14) Uani 1 1 d . . .
C39 C 0.8202(5) 0.6426(3) 0.0110(3) 0.0172(14) Uani 1 1 d . . .
H39 H 0.8622 0.6841 -0.0067 0.021 Uiso 1 1 calc R . .
C40 C 0.8442(5) 0.6409(3) 0.0921(3) 0.0165(14) Uani 1 1 d . . .
H40 H 0.9027 0.6809 0.1298 0.020 Uiso 1 1 calc R . .
C41 C 0.7820(5) 0.5796(3) 0.1204(3) 0.0156(14) Uani 1 1 d . . .
C42 C 0.7163(5) 0.6469(3) -0.2302(3) 0.0174(14) Uani 1 1 d . . .
C43 C 0.6521(5) 0.5786(3) -0.2980(3) 0.0172(14) Uani 1 1 d . . .
H43 H 0.6325 0.5232 -0.2928 0.021 Uiso 1 1 calc R . .
C44 C 0.6173(5) 0.5917(3) -0.3728(3) 0.0171(14) Uani 1 1 d . . .
H44 H 0.5744 0.5445 -0.4185 0.021 Uiso 1 1 calc R . .
C45 C 0.6433(5) 0.6725(3) -0.3830(3) 0.0163(14) Uani 1 1 d . . .
C46 C 0.7107(5) 0.7387(3) -0.3159(3) 0.0218(16) Uani 1 1 d . . .
H46 H 0.7320 0.7937 -0.3216 0.026 Uiso 1 1 calc R . .
C47 C 0.7469(5) 0.7260(4) -0.2414(4) 0.0238(16) Uani 1 1 d . . .
H47 H 0.7935 0.7719 -0.1973 0.029 Uiso 1 1 calc R . .
C48 C 0.6028(5) 0.6871(3) -0.4620(3) 0.0149(14) Uani 1 1 d . . .
C49 C 0.5850(4) 0.6170(3) -0.5435(3) 0.0163(14) Uani 1 1 d . . .
H49 H 0.5955 0.5584 -0.5476 0.020 Uiso 1 1 calc R . .
C50 C 0.5524(5) 0.6305(3) -0.6185(3) 0.0173(14) Uani 1 1 d . . .
H50 H 0.5414 0.5816 -0.6731 0.021 Uiso 1 1 calc R . .
C51 C 0.5358(5) 0.7151(4) -0.6142(3) 0.0164(14) Uani 1 1 d . . .
C52 C 0.5488(5) 0.7856(3) -0.5325(3) 0.0185(14) Uani 1 1 d . . .
H52 H 0.5352 0.8437 -0.5281 0.022 Uiso 1 1 calc R . .
C53 C 0.5812(5) 0.7712(3) -0.4587(3) 0.0183(14) Uani 1 1 d . . .
H53 H 0.5891 0.8199 -0.4038 0.022 Uiso 1 1 calc R . .
C54 C 0.5133(5) 0.6676(3) -0.7705(3) 0.0235(15) Uani 1 1 d . . .
H54A H 0.4480 0.6229 -0.7822 0.028 Uiso 1 1 calc R . .
H54B H 0.5816 0.6372 -0.7732 0.028 Uiso 1 1 calc R . .
C55 C 0.5120(5) 0.7097(3) -0.8380(3) 0.0236(15) Uani 1 1 d . . .
H55A H 0.4431 0.7392 -0.8349 0.028 Uiso 1 1 calc R . .
H55B H 0.5109 0.6624 -0.8971 0.028 Uiso 1 1 calc R . .
C56 C 0.6120(5) 0.7776(3) -0.8251(3) 0.0205(15) Uani 1 1 d . . .
H56A H 0.6798 0.7537 -0.8115 0.025 Uiso 1 1 calc R . .
H56B H 0.6020 0.8326 -0.7745 0.025 Uiso 1 1 calc R . .
C57 C 0.6283(5) 0.8009(3) -0.9056(3) 0.0206(15) Uani 1 1 d . . .
H57A H 0.5604 0.8245 -0.9196 0.025 Uiso 1 1 calc R . .
H57B H 0.6389 0.7460 -0.9563 0.025 Uiso 1 1 calc R . .
C58 C 0.7288(5) 0.8699(4) -0.8921(3) 0.0245(15) Uani 1 1 d . . .
H58A H 0.7144 0.9266 -0.8453 0.029 Uiso 1 1 calc R . .
H58B H 0.7949 0.8489 -0.8717 0.029 Uiso 1 1 calc R . .
C59 C 0.7551(5) 0.8877(4) -0.9741(3) 0.0267(15) Uani 1 1 d . . .
H59A H 0.7725 0.8317 -1.0203 0.032 Uiso 1 1 calc R . .
H59B H 0.6884 0.9069 -0.9958 0.032 Uiso 1 1 calc R . .
C60 C 0.8524(5) 0.9586(4) -0.9578(4) 0.0368(18) Uani 1 1 d . . .
H60A H 0.8336 1.0153 -0.9150 0.055 Uiso 1 1 calc R . .
H60B H 0.8679 0.9656 -1.0129 0.055 Uiso 1 1 calc R . .
H60C H 0.9183 0.9406 -0.9350 0.055 Uiso 1 1 calc R . .
C61 C 0.5697(5) 0.3647(3) 0.1595(3) 0.0198(14) Uani 1 1 d . . .
H61A H 0.5037 0.3545 0.1183 0.024 Uiso 1 1 calc R . .
H61B H 0.5435 0.3804 0.2191 0.024 Uiso 1 1 calc R . .
C62 C 0.6250(5) 0.2804(3) 0.1355(3) 0.0235(15) Uani 1 1 d . . .
H62A H 0.6931 0.2909 0.1746 0.028 Uiso 1 1 calc R . .
H62B H 0.6471 0.2622 0.0746 0.028 Uiso 1 1 calc R . .
C63 C 0.5467(5) 0.2064(3) 0.1439(3) 0.0213(14) Uani 1 1 d . . .
H63A H 0.5285 0.2238 0.2057 0.026 Uiso 1 1 calc R . .
H63B H 0.4765 0.1996 0.1081 0.026 Uiso 1 1 calc R . .
C64 C 0.5944(5) 0.1173(3) 0.1151(4) 0.0265(15) Uani 1 1 d . . .
H64A H 0.6622 0.1232 0.1530 0.032 Uiso 1 1 calc R . .
H64B H 0.6166 0.1014 0.0543 0.032 Uiso 1 1 calc R . .
C65 C 0.5127(5) 0.0417(3) 0.1188(4) 0.0280(16) Uani 1 1 d . . .
H65A H 0.4395 0.0442 0.0913 0.034 Uiso 1 1 calc R . .
H65B H 0.5397 -0.0159 0.0837 0.034 Uiso 1 1 calc R . .
C66 C 0.4968(5) 0.0446(4) 0.2104(4) 0.0310(17) Uani 1 1 d . . .
H66A H 0.4680 0.1016 0.2452 0.037 Uiso 1 1 calc R . .
H66B H 0.5701 0.0434 0.2385 0.037 Uiso 1 1 calc R . .
C67 C 0.4179(5) -0.0315(3) 0.2129(4) 0.0295(17) Uani 1 1 d . . .
H67A H 0.4426 -0.0884 0.1733 0.035 Uiso 1 1 calc R . .
H67B H 0.3427 -0.0267 0.1903 0.035 Uiso 1 1 calc R . .
C68 C 0.4102(6) -0.0341(4) 0.3036(4) 0.0366(18) Uani 1 1 d . . .
H68A H 0.4824 -0.0453 0.3241 0.055 Uiso 1 1 calc R . .
H68B H 0.3536 -0.0818 0.3012 0.055 Uiso 1 1 calc R . .
H68C H 0.3897 0.0231 0.3442 0.055 Uiso 1 1 calc R . .
N1 N 0.8534(4) 0.5792(3) 0.3537(3) 0.0142(11) Uani 1 1 d . . .
N2 N 0.8234(4) 0.4123(3) 0.6257(3) 0.0198(12) Uani 1 1 d . . .
N3 N 0.7720(4) 0.3487(3) 0.6405(3) 0.0229(12) Uani 1 1 d . . .
N4 N 0.6457(4) 0.4412(3) 0.1572(3) 0.0158(11) Uani 1 1 d . . .
N5 N 0.7005(4) 0.5825(3) -0.1311(3) 0.0193(12) Uani 1 1 d . . .
N6 N 0.7524(4) 0.6442(3) -0.1486(3) 0.0192(12) Uani 1 1 d . . .
Ni1 Ni 0.75135(7) 0.50941(5) 0.25449(5) 0.0167(2) Uani 1 1 d . . .
O1 O 0.6976(3) 0.4373(2) 0.3094(2) 0.0193(10) Uani 1 1 d . . .
O2 O 0.9627(3) 0.2522(2) 1.1838(2) 0.0223(10) Uani 1 1 d . . .
O3 O 0.8069(3) 0.5806(2) 0.1987(2) 0.0189(10) Uani 1 1 d . . .
O4 O 0.5103(3) 0.7372(2) -0.6845(2) 0.0210(10) 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'
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 127.6(5) . . ?
N1 C1 H1 116.2 . . ?
C2 C1 H1 116.2 . . ?
C3 C2 C7 119.1(5) . . ?
C3 C2 C1 120.5(5) . . ?
C7 C2 C1 120.4(5) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 N2 116.6(5) . . ?
C5 C4 N2 124.3(5) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
O1 C7 C6 119.4(5) . . ?
O1 C7 C2 122.5(5) . . ?
C6 C7 C2 118.1(5) . . ?
C13 C8 C9 118.8(5) . . ?
C13 C8 N3 115.5(5) . . ?
C9 C8 N3 125.7(5) . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 122.3(5) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 116.6(5) . . ?
C12 C11 C14 121.1(5) . . ?
C10 C11 C14 122.3(5) . . ?
C13 C12 C11 122.3(5) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C8 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C19 C14 C15 116.8(5) . . ?
C19 C14 C11 121.5(5) . . ?
C15 C14 C11 121.8(5) . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O2 C17 C16 125.6(5) . . ?
O2 C17 C18 115.0(5) . . ?
C16 C17 C18 119.5(5) . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C14 122.3(5) . . ?
C18 C19 H19 118.8 . . ?
C14 C19 H19 118.8 . . ?
O2 C20 C21 107.7(4) . . ?
O2 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
O2 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C20 C21 C22 114.3(5) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 112.3(5) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 114.7(5) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 112.7(5) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 113.8(5) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 110.5(4) . . ?
N1 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 111.9(5) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 114.4(4) . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 115.0(4) . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 C30 115.6(4) . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 115.9(5) . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 114.9(5) . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C36 127.9(5) . . ?
N4 C35 H35 116.0 . . ?
C36 C35 H35 116.0 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 C41 119.6(5) . . ?
C35 C36 C41 120.2(5) . . ?
C38 C37 C36 121.9(5) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 N5 116.6(5) . . ?
C37 C38 C39 118.7(5) . . ?
N5 C38 C39 124.7(5) . . ?
C40 C39 C38 121.1(5) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.5(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
O3 C41 C40 118.6(5) . . ?
O3 C41 C36 123.2(5) . . ?
C40 C41 C36 118.2(5) . . ?
C47 C42 C43 118.4(5) . . ?
C47 C42 N6 115.7(5) . . ?
C43 C42 N6 125.9(5) . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 122.0(5) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C46 C45 C44 117.0(5) . . ?
C46 C45 C48 121.2(5) . . ?
C44 C45 C48 121.8(5) . . ?
C47 C46 C45 121.4(5) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C42 121.0(5) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C53 C48 C49 116.9(5) . . ?
C53 C48 C45 121.9(5) . . ?
C49 C48 C45 121.3(5) . . ?
C50 C49 C48 121.8(5) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
O4 C51 C50 125.3(5) . . ?
O4 C51 C52 115.9(5) . . ?
C50 C51 C52 118.8(5) . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 121.9(5) . . ?
C52 C53 H53 119.0 . . ?
C48 C53 H53 119.0 . . ?
O4 C54 C55 108.5(4) . . ?
O4 C54 H54A 110.0 . . ?
C55 C54 H54A 110.0 . . ?
O4 C54 H54B 110.0 . . ?
C55 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C54 C55 C56 112.8(5) . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 C57 112.7(4) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 C58 112.4(5) . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 113.9(4) . . ?
C59 C58 H58A 108.8 . . ?
C57 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C60 C59 C58 112.7(5) . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 C62 112.7(4) . . ?
N4 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
N4 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 C63 110.6(5) . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 113.5(5) . . ?
C64 C63 H63A 108.9 . . ?
C62 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C63 C64 C65 113.3(5) . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C65 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C66 C65 C64 114.3(5) . . ?
C66 C65 H65A 108.7 . . ?
C64 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
C64 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 C67 113.7(5) . . ?
C65 C66 H66A 108.8 . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
C67 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 C68 113.9(5) . . ?
C66 C67 H67A 108.8 . . ?
C68 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C68 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C1 N1 C27 113.5(4) . . ?
C1 N1 Ni1 124.9(4) . . ?
C27 N1 Ni1 121.5(3) . . ?
N3 N2 C4 113.1(5) . . ?
N2 N3 C8 114.7(5) . . ?
C35 N4 C61 114.0(4) . . ?
C35 N4 Ni1 124.8(4) . . ?
C61 N4 Ni1 121.2(3) . . ?
N6 N5 C38 113.5(4) . . ?
N5 N6 C42 113.9(4) . . ?
O1 Ni1 O3 179.1(2) . . ?
O1 Ni1 N1 92.32(17) . . ?
O3 Ni1 N1 87.72(17) . . ?
O1 Ni1 N4 87.18(18) . . ?
O3 Ni1 N4 92.80(17) . . ?
N1 Ni1 N4 178.3(2) . . ?
C7 O1 Ni1 131.9(3) . . ?
C17 O2 C20 117.0(4) . . ?
C41 O3 Ni1 131.0(3) . . ?
C51 O4 C54 116.4(4) . . ?
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 1.286(6) . ?
C1 C2 1.431(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(7) . ?
C2 C7 1.422(7) . ?
C3 C4 1.374(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(8) . ?
C4 N2 1.429(7) . ?
C5 C6 1.363(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(7) . ?
C6 H6 0.9500 . ?
C7 O1 1.309(6) . ?
C8 C13 1.390(7) . ?
C8 C9 1.407(7) . ?
C8 N3 1.414(7) . ?
C9 C10 1.378(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(7) . ?
C11 C14 1.480(7) . ?
C12 C13 1.380(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.396(7) . ?
C14 C15 1.400(7) . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(7) . ?
C16 H16 0.9500 . ?
C17 O2 1.373(6) . ?
C17 C18 1.392(7) . ?
C18 C19 1.379(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O2 1.445(6) . ?
C20 C21 1.508(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.524(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.523(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.532(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N1 1.491(6) . ?
C27 C28 1.518(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.526(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.504(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.508(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.500(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.494(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N4 1.291(6) . ?
C35 C36 1.418(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(7) . ?
C36 C41 1.431(7) . ?
C37 C38 1.374(7) . ?
C37 H37 0.9500 . ?
C38 N5 1.423(7) . ?
C38 C39 1.424(7) . ?
C39 C40 1.370(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.425(7) . ?
C40 H40 0.9500 . ?
C41 O3 1.310(6) . ?
C42 C47 1.390(7) . ?
C42 C43 1.399(7) . ?
C42 N6 1.419(7) . ?
C43 C44 1.386(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(7) . ?
C45 C48 1.484(7) . ?
C46 C47 1.383(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.396(7) . ?
C48 C49 1.397(7) . ?
C49 C50 1.385(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(7) . ?
C50 H50 0.9500 . ?
C51 O4 1.369(6) . ?
C51 C52 1.399(7) . ?
C52 C53 1.373(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 O4 1.452(6) . ?
C54 C55 1.510(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.523(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.526(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.536(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.525(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.521(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N4 1.499(6) . ?
C61 C62 1.501(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.521(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.517(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.536(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.515(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.516(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.519(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N1 Ni1 1.931(4) . ?
N2 N3 1.270(5) . ?
N4 Ni1 1.932(4) . ?
N5 N6 1.269(5) . ?
Ni1 O1 1.826(3) . ?
Ni1 O3 1.832(3) . ?
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 -178.6(5) . . . . ?
N1 C1 C2 C7 -2.5(9) . . . . ?
C7 C2 C3 C4 0.2(8) . . . . ?
C1 C2 C3 C4 176.3(5) . . . . ?
C2 C3 C4 C5 -1.9(9) . . . . ?
C2 C3 C4 N2 -179.7(5) . . . . ?
C3 C4 C5 C6 2.5(9) . . . . ?
N2 C4 C5 C6 -179.9(5) . . . . ?
C4 C5 C6 C7 -1.4(9) . . . . ?
C5 C6 C7 O1 -179.0(5) . . . . ?
C5 C6 C7 C2 -0.3(8) . . . . ?
C3 C2 C7 O1 179.5(5) . . . . ?
C1 C2 C7 O1 3.4(9) . . . . ?
C3 C2 C7 C6 0.9(8) . . . . ?
C1 C2 C7 C6 -175.2(5) . . . . ?
C13 C8 C9 C10 2.1(9) . . . . ?
N3 C8 C9 C10 179.7(5) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C9 C10 C11 C14 178.3(5) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C14 C11 C12 C13 -179.2(5) . . . . ?
C11 C12 C13 C8 2.1(9) . . . . ?
C9 C8 C13 C12 -2.9(9) . . . . ?
N3 C8 C13 C12 179.2(5) . . . . ?
C12 C11 C14 C19 27.9(8) . . . . ?
C10 C11 C14 C19 -150.8(5) . . . . ?
C12 C11 C14 C15 -153.0(6) . . . . ?
C10 C11 C14 C15 28.3(8) . . . . ?
C19 C14 C15 C16 -0.4(8) . . . . ?
C11 C14 C15 C16 -179.6(5) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C15 C16 C17 O2 -178.5(5) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
O2 C17 C18 C19 178.7(5) . . . . ?
C16 C17 C18 C19 -1.4(9) . . . . ?
C17 C18 C19 C14 0.2(9) . . . . ?
C15 C14 C19 C18 0.7(8) . . . . ?
C11 C14 C19 C18 179.8(5) . . . . ?
O2 C20 C21 C22 -58.7(6) . . . . ?
C20 C21 C22 C23 -169.7(5) . . . . ?
C21 C22 C23 C24 176.9(5) . . . . ?
C22 C23 C24 C25 -179.4(5) . . . . ?
C23 C24 C25 C26 -178.0(5) . . . . ?
N1 C27 C28 C29 173.3(4) . . . . ?
C27 C28 C29 C30 76.4(7) . . . . ?
C28 C29 C30 C31 -169.1(6) . . . . ?
C29 C30 C31 C32 -173.2(5) . . . . ?
C30 C31 C32 C33 -167.9(6) . . . . ?
C31 C32 C33 C34 176.8(5) . . . . ?
N4 C35 C36 C37 178.8(5) . . . . ?
N4 C35 C36 C41 0.6(9) . . . . ?
C35 C36 C37 C38 -178.0(5) . . . . ?
C41 C36 C37 C38 0.2(9) . . . . ?
C36 C37 C38 N5 -177.6(5) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C37 C38 C39 C40 -0.3(8) . . . . ?
N5 C38 C39 C40 177.5(5) . . . . ?
C38 C39 C40 C41 -0.4(8) . . . . ?
C39 C40 C41 O3 -179.4(5) . . . . ?
C39 C40 C41 C36 1.0(8) . . . . ?
C37 C36 C41 O3 179.6(5) . . . . ?
C35 C36 C41 O3 -2.2(9) . . . . ?
C37 C36 C41 C40 -0.9(8) . . . . ?
C35 C36 C41 C40 177.3(5) . . . . ?
C47 C42 C43 C44 -2.4(8) . . . . ?
N6 C42 C43 C44 176.5(5) . . . . ?
C42 C43 C44 C45 -0.6(8) . . . . ?
C43 C44 C45 C46 2.8(8) . . . . ?
C43 C44 C45 C48 -178.1(5) . . . . ?
C44 C45 C46 C47 -2.1(9) . . . . ?
C48 C45 C46 C47 178.8(5) . . . . ?
C45 C46 C47 C42 -0.8(9) . . . . ?
C43 C42 C47 C46 3.1(9) . . . . ?
N6 C42 C47 C46 -175.8(5) . . . . ?
C46 C45 C48 C53 -31.4(8) . . . . ?
C44 C45 C48 C53 149.6(5) . . . . ?
C46 C45 C48 C49 148.3(6) . . . . ?
C44 C45 C48 C49 -30.8(8) . . . . ?
C53 C48 C49 C50 2.9(8) . . . . ?
C45 C48 C49 C50 -176.8(5) . . . . ?
C48 C49 C50 C51 -0.4(8) . . . . ?
C49 C50 C51 O4 175.8(5) . . . . ?
C49 C50 C51 C52 -2.2(8) . . . . ?
O4 C51 C52 C53 -176.0(5) . . . . ?
C50 C51 C52 C53 2.2(8) . . . . ?
C51 C52 C53 C48 0.4(9) . . . . ?
C49 C48 C53 C52 -2.9(8) . . . . ?
C45 C48 C53 C52 176.8(5) . . . . ?
O4 C54 C55 C56 61.1(6) . . . . ?
C54 C55 C56 C57 164.1(5) . . . . ?
C55 C56 C57 C58 179.6(5) . . . . ?
C56 C57 C58 C59 174.0(5) . . . . ?
C57 C58 C59 C60 178.0(5) . . . . ?
N4 C61 C62 C63 176.8(4) . . . . ?
C61 C62 C63 C64 176.3(5) . . . . ?
C62 C63 C64 C65 -176.8(5) . . . . ?
C63 C64 C65 C66 -74.8(7) . . . . ?
C64 C65 C66 C67 -178.7(6) . . . . ?
C65 C66 C67 C68 174.4(5) . . . . ?
C2 C1 N1 C27 172.1(5) . . . . ?
C2 C1 N1 Ni1 -3.9(8) . . . . ?
C28 C27 N1 C1 -92.4(6) . . . . ?
C28 C27 N1 Ni1 83.7(5) . . . . ?
C3 C4 N2 N3 -177.0(5) . . . . ?
C5 C4 N2 N3 5.3(8) . . . . ?
C4 N2 N3 C8 -179.2(4) . . . . ?
C13 C8 N3 N2 -168.0(5) . . . . ?
C9 C8 N3 N2 14.3(9) . . . . ?
C36 C35 N4 C61 -178.1(5) . . . . ?
C36 C35 N4 Ni1 0.3(9) . . . . ?
C62 C61 N4 C35 96.6(6) . . . . ?
C62 C61 N4 Ni1 -81.9(5) . . . . ?
C37 C38 N5 N6 174.5(5) . . . . ?
C39 C38 N5 N6 -3.4(8) . . . . ?
C38 N5 N6 C42 -177.1(4) . . . . ?
C47 C42 N6 N5 162.7(5) . . . . ?
C43 C42 N6 N5 -16.2(8) . . . . ?
C1 N1 Ni1 O1 6.9(5) . . . . ?
C27 N1 Ni1 O1 -168.8(4) . . . . ?
C1 N1 Ni1 O3 -172.2(5) . . . . ?
C27 N1 Ni1 O3 12.1(4) . . . . ?
C1 N1 Ni1 N4 80(7) . . . . ?
C27 N1 Ni1 N4 -96(7) . . . . ?
C35 N4 Ni1 O1 -179.0(5) . . . . ?
C61 N4 Ni1 O1 -0.6(4) . . . . ?
C35 N4 Ni1 O3 0.1(5) . . . . ?
C61 N4 Ni1 O3 178.5(4) . . . . ?
C35 N4 Ni1 N1 108(7) . . . . ?
C61 N4 Ni1 N1 -74(7) . . . . ?
C6 C7 O1 Ni1 -178.9(4) . . . . ?
C2 C7 O1 Ni1 2.5(8) . . . . ?
O3 Ni1 O1 C7 86(13) . . . . ?
N1 Ni1 O1 C7 -6.5(5) . . . . ?
N4 Ni1 O1 C7 175.1(5) . . . . ?
C16 C17 O2 C20 11.4(8) . . . . ?
C18 C17 O2 C20 -168.7(5) . . . . ?
C21 C20 O2 C17 168.3(5) . . . . ?
C40 C41 O3 Ni1 -176.4(4) . . . . ?
C36 C41 O3 Ni1 3.1(8) . . . . ?
O1 Ni1 O3 C41 87(13) . . . . ?
N1 Ni1 O3 C41 179.8(5) . . . . ?
N4 Ni1 O3 C41 -1.8(5) . . . . ?
C50 C51 O4 C54 -7.2(7) . . . . ?
C52 C51 O4 C54 170.9(5) . . . . ?
C55 C54 O4 C51 -165.9(5) . . . . ?
