#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:39:32 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715419.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_7715419
loop_
_publ_author_name
'Fernández-Fariña, Sandra'
'Maneiro, Marcelino'
'Zaragoza, Guillermo'
'Seco, José M'
'Pedrido, Rosa'
'González-Noya, Ana M'
_publ_section_title
;
 Nickel, copper, and zinc dinuclear helicates: how do bulky groups
 influence their architecture?
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5676
_journal_page_last               5685
_journal_paper_doi               10.1039/d4dt00279b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C72 H75 N5 Ni2 O4'
_chemical_formula_sum            'C72 H75 N5 Ni2 O4'
_chemical_formula_weight         1191.79
_chemical_name_systematic        Ni2(L2)2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2019-05-06T09:39:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.023(2)
_cell_angle_beta                 100.791(2)
_cell_angle_gamma                101.103(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7230(6)
_cell_length_b                   13.6632(7)
_cell_length_c                   19.6313(7)
_cell_measurement_reflns_used    1897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.42
_cell_measurement_wavelength     0.71073
_cell_volume                     2989.8(2)
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            96565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         2.297
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.9026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.574
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     761
_refine_ls_number_reflns         14845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0473P)²+3.9872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0
_reflns_number_gt                11402
_reflns_number_total             14845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00279b2.cif
_cod_data_source_block           NiL
_cod_depositor_comments
'Adding full bibliography for 7715415--7715422.cif.'
_cod_database_code               7715419
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.973
_shelx_shelxl_version_number     2018/3
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5636(2) 0.89544(17) 1.06058(12) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.5817(2) 0.90824(17) 0.99193(12) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.6858(2) 0.97371(18) 0.98419(13) 0.0185(5) Uani 1 1 d . . . . .
H12 H 0.697125 0.982107 0.938417 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7703(2) 1.02517(18) 1.04159(13) 0.0203(5) Uani 1 1 d . . . . .
H11 H 0.84067 1.068241 1.035951 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7518(2) 1.01356(18) 1.10884(13) 0.0185(5) Uani 1 1 d . . . . .
H1 H 0.811064 1.049993 1.148351 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6516(2) 0.95169(17) 1.12073(12) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.6347(2) 0.94071(19) 1.19544(12) 0.0196(5) Uani 1 1 d . . . . .
C8 C 0.7357(2) 1.0108(2) 1.25117(13) 0.0294(6) Uani 1 1 d . . . . .
H2 H 0.737685 1.081126 1.245006 0.044 Uiso 1 1 calc R U . . .
H3 H 0.811752 0.99421 1.246153 0.044 Uiso 1 1 calc R U . . .
H4 H 0.722446 1.001852 1.298064 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6348(2) 0.8318(2) 1.20688(14) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.626229 0.824928 1.254877 0.038 Uiso 1 1 calc R U . . .
H6 H 0.710005 0.815373 1.199842 0.038 Uiso 1 1 calc R U . . .
H7 H 0.568295 0.785426 1.173234 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5173(2) 0.9669(2) 1.20772(13) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.450888 0.926454 1.17088 0.036 Uiso 1 1 calc R U . . .
H9 H 0.52121 1.038916 1.206347 0.036 Uiso 1 1 calc R U . . .
H10 H 0.505121 0.952014 1.25375 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4973(2) 0.85903(17) 0.92859(12) 0.0169(5) Uani 1 1 d . . . . .
H72 H 0.518105 0.873038 0.88573 0.02 Uiso 1 1 calc R U . . .
C12 C 0.3259(2) 0.75174(17) 0.85547(12) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.3753(2) 0.72160(18) 0.79946(12) 0.0189(5) Uani 1 1 d . . . . .
H13 H 0.45934 0.733752 0.805106 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3020(2) 0.67374(18) 0.73524(13) 0.0195(5) Uani 1 1 d . . . . .
H71 H 0.336792 0.654594 0.697122 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1786(2) 0.65332(17) 0.72572(12) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.1303(2) 0.68343(18) 0.78240(13) 0.0195(5) Uani 1 1 d . . . . .
H14 H 0.046265 0.670839 0.776913 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2025(2) 0.73137(18) 0.84662(13) 0.0188(5) Uani 1 1 d . . . . .
H15 H 0.167701 0.750415 0.884762 0.023 Uiso 1 1 calc R U . . .
C18 C 0.0990(2) 0.59873(19) 0.65641(13) 0.0224(5) Uani 1 1 d . . . . .
H16 H 0.112187 0.640572 0.619654 0.027 Uiso 1 1 calc R U . . .
H70 H 0.01495 0.59221 0.660306 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1185(2) 0.49433(18) 0.63297(13) 0.0181(5) Uani 1 1 d . . . . .
C20 C 0.1092(2) 0.46210(18) 0.56169(12) 0.0185(5) Uani 1 1 d . . . . .
H17 H 0.091675 0.506118 0.529222 0.022 Uiso 1 1 calc R U . . .
C21 C 0.1249(2) 0.36765(18) 0.53713(12) 0.0175(5) Uani 1 1 d . . . . .
H69 H 0.114494 0.346256 0.488034 0.021 Uiso 1 1 calc R U . . .
C22 C 0.1559(2) 0.30349(18) 0.58402(12) 0.0176(5) Uani 1 1 d . . . . .
C23 C 0.1652(2) 0.33436(18) 0.65549(12) 0.0190(5) Uani 1 1 d . . . . .
H18 H 0.185251 0.291113 0.688048 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1452(2) 0.42829(18) 0.67928(13) 0.0194(5) Uani 1 1 d . . . . .
H19 H 0.149815 0.447854 0.72802 0.023 Uiso 1 1 calc R U . . .
C25 C 0.1344(2) 0.12881(18) 0.57757(12) 0.0195(5) Uani 1 1 d . . . . .
H68 H 0.091789 0.137369 0.61374 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1397(2) 0.02749(18) 0.55195(12) 0.0188(5) Uani 1 1 d . . . . .
C27 C 0.0880(2) -0.04922(19) 0.58589(12) 0.0203(5) Uani 1 1 d . . . . .
H20 H 0.054115 -0.03219 0.624855 0.024 Uiso 1 1 calc R U . . .
C28 C 0.0865(2) -0.14810(19) 0.56279(13) 0.0217(5) Uani 1 1 d . . . . .
H21 H 0.053846 -0.199829 0.586367 0.026 Uiso 1 1 calc R U . . .
C29 C 0.1334(2) -0.17231(19) 0.50419(13) 0.0212(5) Uani 1 1 d . . . . .
H22 H 0.132578 -0.241281 0.489146 0.025 Uiso 1 1 calc R U . . .
C30 C 0.1812(2) -0.10099(18) 0.46684(13) 0.0197(5) Uani 1 1 d . . . . .
C31 C 0.2300(2) -0.13183(19) 0.40181(14) 0.0242(5) Uani 1 1 d . . . . .
C32 C 0.2137(3) -0.2466(2) 0.38375(15) 0.0294(6) Uani 1 1 d . . . . .
H23 H 0.25686 -0.271623 0.423297 0.044 Uiso 1 1 calc R U . . .
H24 H 0.244931 -0.262862 0.341831 0.044 Uiso 1 1 calc R U . . .
H25 H 0.128821 -0.278695 0.374578 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3639(3) -0.0844(2) 0.41613(18) 0.0368(7) Uani 1 1 d . . . . .
H26 H 0.406066 -0.111936 0.454699 0.055 Uiso 1 1 calc R U . . .
H27 H 0.376892 -0.010915 0.429129 0.055 Uiso 1 1 calc R U . . .
H28 H 0.394048 -0.100109 0.373717 0.055 Uiso 1 1 calc R U . . .
C34 C 0.1649(3) -0.0965(2) 0.33721(15) 0.0377(7) Uani 1 1 d . . . . .
H29 H 0.197229 -0.116336 0.296376 0.056 Uiso 1 1 calc R U . . .
H30 H 0.175974 -0.022767 0.34619 0.056 Uiso 1 1 calc R U . . .
H31 H 0.079729 -0.127833 0.327798 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1851(2) 0.00362(18) 0.49124(13) 0.0197(5) Uani 1 1 d . . . . .
C36 C 0.2666(2) 0.30110(18) 0.36129(12) 0.0183(5) Uani 1 1 d . . . . .
C37 C 0.2190(2) 0.29198(18) 0.28727(12) 0.0175(5) Uani 1 1 d . . . . .
C38 C 0.1976(2) 0.37817(19) 0.26152(13) 0.0203(5) Uani 1 1 d . . . . .
H58 H 0.165421 0.372225 0.212669 0.024 Uiso 1 1 calc R U . . .
C39 C 0.2206(2) 0.47353(19) 0.30313(13) 0.0217(5) Uani 1 1 d . . . . .
H57 H 0.20115 0.529716 0.283172 0.026 Uiso 1 1 calc R U . . .
C40 C 0.2716(2) 0.48436(18) 0.37291(13) 0.0202(5) Uani 1 1 d . . . . .
H32 H 0.29109 0.549153 0.401442 0.024 Uiso 1 1 calc R U . . .
C41 C 0.2952(2) 0.39970(18) 0.40270(12) 0.0180(5) Uani 1 1 d . . . . .
C42 C 0.3541(2) 0.41641(18) 0.47505(12) 0.0186(5) Uani 1 1 d . . . . .
H33 H 0.394462 0.483486 0.496172 0.022 Uiso 1 1 calc R U . . .
C43 C 0.4182(2) 0.37208(18) 0.58614(12) 0.0179(5) Uani 1 1 d . . . . .
C44 C 0.4244(2) 0.46575(18) 0.62615(12) 0.0194(5) Uani 1 1 d . . . . .
H34 H 0.391395 0.515861 0.605002 0.023 Uiso 1 1 calc R U . . .
C45 C 0.4791(2) 0.48491(18) 0.69680(12) 0.0186(5) Uani 1 1 d . . . . .
H35 H 0.483157 0.54867 0.723712 0.022 Uiso 1 1 calc R U . . .
C46 C 0.5283(2) 0.41320(18) 0.72936(12) 0.0175(5) Uani 1 1 d . . . . .
C47 C 0.5882(2) 0.43693(19) 0.80679(12) 0.0199(5) Uani 1 1 d . . . . .
H36 H 0.603357 0.37371 0.82273 0.024 Uiso 1 1 calc R U . . .
H54 H 0.666246 0.484032 0.812652 0.024 Uiso 1 1 calc R U . . .
C48 C 0.5166(2) 0.48337(18) 0.85333(12) 0.0170(5) Uani 1 1 d . . . . .
C49 C 0.5681(2) 0.56879(18) 0.90414(12) 0.0175(5) Uani 1 1 d . . . . .
H53 H 0.649167 0.600494 0.908153 0.021 Uiso 1 1 calc R U . . .
C50 C 0.5041(2) 0.60889(18) 0.94911(12) 0.0169(5) Uani 1 1 d . . . . .
H52 H 0.54146 0.666518 0.98392 0.02 Uiso 1 1 calc R U . . .
C51 C 0.3845(2) 0.56377(17) 0.94268(12) 0.0161(4) Uani 1 1 d . . . . .
C52 C 0.2402(2) 0.54630(18) 1.01065(12) 0.0167(4) Uani 1 1 d . . . . .
H37 H 0.237328 0.476129 0.999296 0.02 Uiso 1 1 calc R U . . .
C53 C 0.1590(2) 0.57380(18) 1.05213(12) 0.0175(5) Uani 1 1 d . . . . .
C54 C 0.1339(2) 0.67164(18) 1.05966(12) 0.0164(4) Uani 1 1 d . . . . .
C55 C 0.0467(2) 0.69097(18) 1.09865(12) 0.0179(5) Uani 1 1 d . . . . .
C56 C -0.0002(2) 0.61530(19) 1.13311(13) 0.0208(5) Uani 1 1 d . . . . .
H40 H -0.052221 0.62949 1.162884 0.025 Uiso 1 1 calc R U . . .
C57 C 0.0251(2) 0.5193(2) 1.12634(13) 0.0229(5) Uani 1 1 d . . . . .
H38 H -0.01012 0.469408 1.150435 0.027 Uiso 1 1 calc R U . . .
C58 C 0.1014(2) 0.49792(19) 1.08451(13) 0.0205(5) Uani 1 1 d . . . . .
H39 H 0.115512 0.431653 1.07728 0.025 Uiso 1 1 calc R U . . .
C59 C 0.0045(2) 0.79086(19) 1.09908(14) 0.0234(5) Uani 1 1 d . . . . .
C60 C -0.0561(3) 0.7968(2) 1.02364(15) 0.0288(6) Uani 1 1 d . . . . .
H41 H -0.126554 0.741274 1.007363 0.043 Uiso 1 1 calc R U . . .
H42 H -0.00027 0.79134 0.992663 0.043 Uiso 1 1 calc R U . . .
H43 H -0.080118 0.861559 1.022796 0.043 Uiso 1 1 calc R U . . .
C61 C -0.0877(3) 0.7967(2) 1.14479(17) 0.0345(7) Uani 1 1 d . . . . .
H44 H -0.157502 0.741106 1.126255 0.052 Uiso 1 1 calc R U . . .
H45 H -0.111997 0.861422 1.144049 0.052 Uiso 1 1 calc R U . . .
H46 H -0.052603 0.791442 1.193215 0.052 Uiso 1 1 calc R U . . .
C62 C 0.1082(3) 0.8823(2) 1.12771(15) 0.0320(6) Uani 1 1 d . . . . .
H47 H 0.166627 0.883154 1.097914 0.048 Uiso 1 1 calc R U . . .
H48 H 0.146061 0.877863 1.175824 0.048 Uiso 1 1 calc R U . . .
H49 H 0.078251 0.944532 1.127735 0.048 Uiso 1 1 calc R U . . .
C63 C 0.3309(2) 0.48038(18) 0.89076(13) 0.0189(5) Uani 1 1 d . . . . .
H50 H 0.248829 0.450644 0.885109 0.023 Uiso 1 1 calc R U . . .
C64 C 0.3967(2) 0.44043(18) 0.84724(13) 0.0200(5) Uani 1 1 d . . . . .
H51 H 0.359255 0.38263 0.812575 0.024 Uiso 1 1 calc R U . . .
C65 C 0.5229(2) 0.32099(18) 0.68849(12) 0.0185(5) Uani 1 1 d . . . . .
H55 H 0.557148 0.271287 0.709403 0.022 Uiso 1 1 calc R U . . .
C66 C 0.4682(2) 0.30064(18) 0.61765(12) 0.0187(5) Uani 1 1 d . . . . .
H56 H 0.465124 0.237208 0.590611 0.022 Uiso 1 1 calc R U . . .
C67 C 0.1849(2) 0.18829(18) 0.23996(12) 0.0194(5) Uani 1 1 d . . . . .
C68 C 0.1428(3) 0.1964(2) 0.16222(13) 0.0287(6) Uani 1 1 d . . . . .
H59 H 0.205979 0.240839 0.146967 0.043 Uiso 1 1 calc R U . . .
H60 H 0.071397 0.224541 0.156592 0.043 Uiso 1 1 calc R U . . .
H61 H 0.124292 0.129112 0.133572 0.043 Uiso 1 1 calc R U . . .
C69 C 0.0809(2) 0.12295(19) 0.26280(13) 0.0219(5) Uani 1 1 d . . . . .
H62 H 0.104649 0.117841 0.312602 0.033 Uiso 1 1 calc R U . . .
H63 H 0.059833 0.055214 0.234545 0.033 Uiso 1 1 calc R U . . .
H64 H 0.011902 0.154185 0.255812 0.033 Uiso 1 1 calc R U . . .
C70 C 0.2910(2) 0.1368(2) 0.24519(14) 0.0261(6) Uani 1 1 d . . . . .
H65 H 0.314078 0.123343 0.29317 0.039 Uiso 1 1 calc R U . . .
H66 H 0.358319 0.181387 0.233598 0.039 Uiso 1 1 calc R U . . .
H67 H 0.268463 0.072986 0.212154 0.039 Uiso 1 1 calc R U . . .
C71 C 0.3901(3) 0.7462(2) 0.57454(15) 0.0307(6) Uani 1 1 d . . . . .
C72 C 0.4292(3) 0.8478(2) 0.61379(17) 0.0436(8) Uani 1 1 d . . . . .
H73 H 0.413555 0.84792 0.661121 0.065 Uiso 1 1 calc R U . . .
H74 H 0.38571 0.892688 0.589713 0.065 Uiso 1 1 calc R U . . .
H75 H 0.514713 0.871576 0.617122 0.065 Uiso 1 1 calc R U . . .
N1 N 0.39571(17) 0.79759(15) 0.92325(10) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.18218(18) 0.21034(15) 0.55622(10) 0.0176(4) Uani 1 1 d . . . . .
N3 N 0.35618(18) 0.34627(15) 0.51389(10) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.31722(17) 0.60750(15) 0.98704(10) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.3591(3) 0.6666(2) 0.54415(14) 0.0501(8) Uani 1 1 d . . . . .
O1 O 0.46955(14) 0.83432(13) 1.07001(9) 0.0193(3) Uani 1 1 d . . . . .
O2 O 0.22564(17) 0.07304(13) 0.45552(10) 0.0256(4) Uani 1 1 d . . . . .
O3 O 0.28519(16) 0.22094(13) 0.38937(8) 0.0215(4) Uani 1 1 d . . . . .
O4 O 0.18734(15) 0.74445(12) 1.03101(9) 0.0193(3) Uani 1 1 d . . . . .
Ni1 Ni 0.33499(3) 0.75563(2) 1.00400(2) 0.01694(8) Uani 1 1 d . . . . .
Ni2 Ni 0.26466(3) 0.21191(2) 0.48126(2) 0.01963(8) 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 0 '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 0.006 '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
O1 C1 C2 121.9(2) . . ?
O1 C1 C6 119.3(2) . . ?
C2 C1 C6 118.8(2) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 C11 116.8(2) . . ?
C1 C2 C11 123.3(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H12 119.5 . . ?
C2 C3 H12 119.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H11 120.4 . . ?
C5 C4 H11 120.4 . . ?
C6 C5 C4 123.4(2) . . ?
C6 C5 H1 118.3 . . ?
C4 C5 H1 118.3 . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C7 121.8(2) . . ?
C1 C6 C7 120.4(2) . . ?
C8 C7 C9 107.8(2) . . ?
C8 C7 C6 111.5(2) . . ?
C9 C7 C6 109.2(2) . . ?
C8 C7 C10 107.3(2) . . ?
C9 C7 C10 109.4(2) . . ?
C6 C7 C10 111.61(19) . . ?
C7 C8 H2 109.5 . . ?
C7 C8 H3 109.5 . . ?
H2 C8 H3 109.5 . . ?
C7 C8 H4 109.5 . . ?
H2 C8 H4 109.5 . . ?
H3 C8 H4 109.5 . . ?
C7 C9 H5 109.5 . . ?
C7 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C7 C9 H7 109.5 . . ?
H5 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C7 C10 H8 109.5 . . ?
C7 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C7 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
N1 C11 C2 127.3(2) . . ?
N1 C11 H72 116.3 . . ?
C2 C11 H72 116.3 . . ?
C13 C12 C17 119.1(2) . . ?
C13 C12 N1 122.9(2) . . ?
C17 C12 N1 117.9(2) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H71 119.4 . . ?
C15 C14 H71 119.4 . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 C18 121.2(2) . . ?
C16 C15 C18 120.8(2) . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H14 119.4 . . ?
C15 C16 H14 119.4 . . ?
C16 C17 C12 120.2(2) . . ?
C16 C17 H15 119.9 . . ?
C12 C17 H15 119.9 . . ?
C15 C18 C19 114.5(2) . . ?
C15 C18 H16 108.6 . . ?
C19 C18 H16 108.6 . . ?
C15 C18 H70 108.6 . . ?
C19 C18 H70 108.6 . . ?
H16 C18 H70 107.6 . . ?
C20 C19 C24 117.8(2) . . ?
C20 C19 C18 118.8(2) . . ?
C24 C19 C18 123.3(2) . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H17 119.3 . . ?
C19 C20 H17 119.3 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H69 119.8 . . ?
C22 C21 H69 119.8 . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 N2 123.1(2) . . ?
C21 C22 N2 117.9(2) . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H18 119.9 . . ?
C22 C23 H18 119.9 . . ?
C23 C24 C19 121.2(2) . . ?
C23 C24 H19 119.4 . . ?
C19 C24 H19 119.4 . . ?
N2 C25 C26 126.4(2) . . ?
N2 C25 H68 116.8 . . ?
C26 C25 H68 116.8 . . ?
C27 C26 C35 121.1(2) . . ?
C27 C26 C25 116.9(2) . . ?
C35 C26 C25 121.8(2) . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H20 120 . . ?
C26 C27 H20 120 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H21 120.3 . . ?
C29 C28 H21 120.3 . . ?
C30 C29 C28 123.4(2) . . ?
C30 C29 H22 118.3 . . ?
C28 C29 H22 118.3 . . ?
C29 C30 C35 117.8(2) . . ?
C29 C30 C31 121.4(2) . . ?
C35 C30 C31 120.8(2) . . ?
C32 C31 C34 107.1(2) . . ?
C32 C31 C33 107.9(2) . . ?
C34 C31 C33 109.8(2) . . ?
C32 C31 C30 112.2(2) . . ?
C34 C31 C30 110.5(2) . . ?
C33 C31 C30 109.3(2) . . ?
C31 C32 H23 109.5 . . ?
C31 C32 H24 109.5 . . ?
H23 C32 H24 109.5 . . ?
C31 C32 H25 109.5 . . ?
H23 C32 H25 109.5 . . ?
H24 C32 H25 109.5 . . ?
C31 C33 H26 109.5 . . ?
C31 C33 H27 109.5 . . ?
H26 C33 H27 109.5 . . ?
C31 C33 H28 109.5 . . ?
H26 C33 H28 109.5 . . ?
H27 C33 H28 109.5 . . ?
C31 C34 H29 109.5 . . ?
C31 C34 H30 109.5 . . ?
H29 C34 H30 109.5 . . ?
C31 C34 H31 109.5 . . ?
H29 C34 H31 109.5 . . ?
H30 C34 H31 109.5 . . ?
O2 C35 C26 122.3(2) . . ?
O2 C35 C30 119.5(2) . . ?
C26 C35 C30 118.2(2) . . ?
O3 C36 C41 121.6(2) . . ?
O3 C36 C37 120.7(2) . . ?
C41 C36 C37 117.7(2) . . ?
C38 C37 C36 117.8(2) . . ?
C38 C37 C67 121.6(2) . . ?
C36 C37 C67 120.4(2) . . ?
C37 C38 C39 124.0(2) . . ?
C37 C38 H58 118 . . ?
C39 C38 H58 118 . . ?
C40 C39 C38 118.8(2) . . ?
C40 C39 H57 120.6 . . ?
C38 C39 H57 120.6 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H32 119.9 . . ?
C41 C40 H32 119.9 . . ?
C40 C41 C42 117.7(2) . . ?
C40 C41 C36 121.3(2) . . ?
C42 C41 C36 120.9(2) . . ?
N3 C42 C41 124.5(2) . . ?
N3 C42 H33 117.8 . . ?
C41 C42 H33 117.8 . . ?
C66 C43 C44 119.4(2) . . ?
C66 C43 N3 118.9(2) . . ?
C44 C43 N3 121.6(2) . . ?
C45 C44 C43 119.5(2) . . ?
C45 C44 H34 120.2 . . ?
C43 C44 H34 120.2 . . ?
C44 C45 C46 121.7(2) . . ?
C44 C45 H35 119.2 . . ?
C46 C45 H35 119.2 . . ?
C45 C46 C65 118.0(2) . . ?
C45 C46 C47 120.3(2) . . ?
C65 C46 C47 121.7(2) . . ?
C48 C47 C46 114.04(19) . . ?
C48 C47 H36 108.7 . . ?
C46 C47 H36 108.7 . . ?
C48 C47 H54 108.7 . . ?
C46 C47 H54 108.7 . . ?
H36 C47 H54 107.6 . . ?
C64 C48 C49 117.8(2) . . ?
C64 C48 C47 120.6(2) . . ?
C49 C48 C47 121.6(2) . . ?
C50 C49 C48 121.8(2) . . ?
C50 C49 H53 119.1 . . ?
C48 C49 H53 119.1 . . ?
C49 C50 C51 119.4(2) . . ?
C49 C50 H52 120.3 . . ?
C51 C50 H52 120.3 . . ?
C63 C51 C50 119.4(2) . . ?
C63 C51 N4 121.1(2) . . ?
C50 C51 N4 119.4(2) . . ?
N4 C52 C53 126.7(2) . . ?
N4 C52 H37 116.6 . . ?
C53 C52 H37 116.6 . . ?
C58 C53 C54 120.3(2) . . ?
C58 C53 C52 117.0(2) . . ?
C54 C53 C52 122.6(2) . . ?
O4 C54 C53 121.8(2) . . ?
O4 C54 C55 119.2(2) . . ?
C53 C54 C55 119.0(2) . . ?
C56 C55 C54 117.4(2) . . ?
C56 C55 C59 122.2(2) . . ?
C54 C55 C59 120.3(2) . . ?
C55 C56 C57 123.4(2) . . ?
C55 C56 H40 118.3 . . ?
C57 C56 H40 118.3 . . ?
C58 C57 C56 119.2(2) . . ?
C58 C57 H38 120.4 . . ?
C56 C57 H38 120.4 . . ?
C57 C58 C53 120.3(2) . . ?
C57 C58 H39 119.9 . . ?
C53 C58 H39 119.9 . . ?
C62 C59 C61 107.3(2) . . ?
C62 C59 C60 110.1(2) . . ?
C61 C59 C60 107.3(2) . . ?
C62 C59 C55 111.6(2) . . ?
C61 C59 C55 111.8(2) . . ?
C60 C59 C55 108.6(2) . . ?
C59 C60 H41 109.5 . . ?
C59 C60 H42 109.5 . . ?
H41 C60 H42 109.5 . . ?
C59 C60 H43 109.5 . . ?
H41 C60 H43 109.5 . . ?
H42 C60 H43 109.5 . . ?
C59 C61 H44 109.5 . . ?
C59 C61 H45 109.5 . . ?
H44 C61 H45 109.5 . . ?
C59 C61 H46 109.5 . . ?
H44 C61 H46 109.5 . . ?
H45 C61 H46 109.5 . . ?
C59 C62 H47 109.5 . . ?
C59 C62 H48 109.5 . . ?
H47 C62 H48 109.5 . . ?
C59 C62 H49 109.5 . . ?
H47 C62 H49 109.5 . . ?
H48 C62 H49 109.5 . . ?
C64 C63 C51 120.4(2) . . ?
C64 C63 H50 119.8 . . ?
C51 C63 H50 119.8 . . ?
C63 C64 C48 121.2(2) . . ?
C63 C64 H51 119.4 . . ?
C48 C64 H51 119.4 . . ?
C66 C65 C46 120.9(2) . . ?
C66 C65 H55 119.5 . . ?
C46 C65 H55 119.5 . . ?
C43 C66 C65 120.4(2) . . ?
C43 C66 H56 119.8 . . ?
C65 C66 H56 119.8 . . ?
C37 C67 C70 111.1(2) . . ?
C37 C67 C68 111.9(2) . . ?
C70 C67 C68 107.5(2) . . ?
C37 C67 C69 108.10(19) . . ?
C70 C67 C69 110.5(2) . . ?
C68 C67 C69 107.7(2) . . ?
C67 C68 H59 109.5 . . ?
C67 C68 H60 109.5 . . ?
H59 C68 H60 109.5 . . ?
C67 C68 H61 109.5 . . ?
H59 C68 H61 109.5 . . ?
H60 C68 H61 109.5 . . ?
C67 C69 H62 109.5 . . ?
C67 C69 H63 109.5 . . ?
H62 C69 H63 109.5 . . ?
C67 C69 H64 109.5 . . ?
H62 C69 H64 109.5 . . ?
H63 C69 H64 109.5 . . ?
C67 C70 H65 109.5 . . ?
C67 C70 H66 109.5 . . ?
H65 C70 H66 109.5 . . ?
C67 C70 H67 109.5 . . ?
H65 C70 H67 109.5 . . ?
H66 C70 H67 109.5 . . ?
N5 C71 C72 179.5(4) . . ?
C71 C72 H73 109.5 . . ?
C71 C72 H74 109.5 . . ?
H73 C72 H74 109.5 . . ?
C71 C72 H75 109.5 . . ?
H73 C72 H75 109.5 . . ?
H74 C72 H75 109.5 . . ?
C11 N1 C12 119.5(2) . . ?
C11 N1 Ni1 123.76(16) . . ?
C12 N1 Ni1 116.65(15) . . ?
C25 N2 C22 117.3(2) . . ?
C25 N2 Ni2 124.49(17) . . ?
C22 N2 Ni2 117.58(15) . . ?
C42 N3 C43 119.5(2) . . ?
C42 N3 Ni2 121.97(17) . . ?
C43 N3 Ni2 118.12(16) . . ?
C52 N4 C51 117.7(2) . . ?
C52 N4 Ni1 122.62(16) . . ?
C51 N4 Ni1 119.55(15) . . ?
C1 O1 Ni1 130.28(15) . . ?
C35 O2 Ni2 128.87(16) . . ?
C36 O3 Ni2 119.77(15) . . ?
C54 O4 Ni1 127.32(15) . . ?
O4 Ni1 O1 116.41(7) . . ?
O4 Ni1 N1 134.68(8) . . ?
O1 Ni1 N1 93.46(8) . . ?
O4 Ni1 N4 92.30(8) . . ?
O1 Ni1 N4 118.27(8) . . ?
N1 Ni1 N4 102.96(8) . . ?
O2 Ni2 O3 87.96(8) . . ?
O2 Ni2 N3 161.01(9) . . ?
O3 Ni2 N3 90.84(8) . . ?
O2 Ni2 N2 93.93(8) . . ?
O3 Ni2 N2 156.50(8) . . ?
N3 Ni2 N2 94.68(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.307(3) . ?
C1 C2 1.429(3) . ?
C1 C6 1.437(3) . ?
C2 C3 1.412(3) . ?
C2 C11 1.434(3) . ?
C3 C4 1.366(3) . ?
C3 H12 0.95 . ?
C4 C5 1.400(3) . ?
C4 H11 0.95 . ?
C5 C6 1.385(3) . ?
C5 H1 0.95 . ?
C6 C7 1.537(3) . ?
C7 C8 1.529(4) . ?
C7 C9 1.532(3) . ?
C7 C10 1.541(3) . ?
C8 H2 0.98 . ?
C8 H3 0.98 . ?
C8 H4 0.98 . ?
C9 H5 0.98 . ?
C9 H6 0.98 . ?
C9 H7 0.98 . ?
C10 H8 0.98 . ?
C10 H9 0.98 . ?
C10 H10 0.98 . ?
C11 N1 1.296(3) . ?
C11 H72 0.95 . ?
C12 C13 1.391(3) . ?
C12 C17 1.392(3) . ?
C12 N1 1.423(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.95 . ?
C14 C15 1.392(3) . ?
C14 H71 0.95 . ?
C15 C16 1.393(3) . ?
C15 C18 1.512(3) . ?
C16 C17 1.386(3) . ?
C16 H14 0.95 . ?
C17 H15 0.95 . ?
C18 C19 1.518(3) . ?
C18 H16 0.99 . ?
C18 H70 0.99 . ?
C19 C20 1.392(3) . ?
C19 C24 1.393(3) . ?
C20 C21 1.380(3) . ?
C20 H17 0.95 . ?
C21 C22 1.394(3) . ?
C21 H69 0.95 . ?
C22 C23 1.392(3) . ?
C22 N2 1.434(3) . ?
C23 C24 1.390(3) . ?
C23 H18 0.95 . ?
C24 H19 0.95 . ?
C25 N2 1.301(3) . ?
C25 C26 1.431(3) . ?
C25 H68 0.95 . ?
C26 C27 1.410(3) . ?
C26 C35 1.421(3) . ?
C27 C28 1.367(3) . ?
C27 H20 0.95 . ?
C28 C29 1.396(4) . ?
C28 H21 0.95 . ?
C29 C30 1.385(3) . ?
C29 H22 0.95 . ?
C30 C35 1.440(3) . ?
C30 C31 1.540(3) . ?
C31 C32 1.531(4) . ?
C31 C34 1.534(4) . ?
C31 C33 1.536(4) . ?
C32 H23 0.98 . ?
C32 H24 0.98 . ?
C32 H25 0.98 . ?
C33 H26 0.98 . ?
C33 H27 0.98 . ?
C33 H28 0.98 . ?
C34 H29 0.98 . ?
C34 H30 0.98 . ?
C34 H31 0.98 . ?
C35 O2 1.316(3) . ?
C36 O3 1.321(3) . ?
C36 C41 1.430(3) . ?
C36 C37 1.436(3) . ?
C37 C38 1.385(3) . ?
C37 C67 1.533(3) . ?
C38 C39 1.400(3) . ?
C38 H58 0.95 . ?
C39 C40 1.366(3) . ?
C39 H57 0.95 . ?
C40 C41 1.409(3) . ?
C40 H32 0.95 . ?
C41 C42 1.428(3) . ?
C42 N3 1.296(3) . ?
C42 H33 0.95 . ?
C43 C66 1.383(3) . ?
C43 C44 1.399(3) . ?
C43 N3 1.434(3) . ?
C44 C45 1.384(3) . ?
C44 H34 0.95 . ?
C45 C46 1.391(3) . ?
C45 H35 0.95 . ?
C46 C65 1.392(3) . ?
C46 C47 1.517(3) . ?
C47 C48 1.514(3) . ?
C47 H36 0.99 . ?
C47 H54 0.99 . ?
C48 C64 1.391(3) . ?
C48 C49 1.393(3) . ?
C49 C50 1.390(3) . ?
C49 H53 0.95 . ?
C50 C51 1.394(3) . ?
C50 H52 0.95 . ?
C51 C63 1.390(3) . ?
C51 N4 1.431(3) . ?
C52 N4 1.300(3) . ?
C52 C53 1.437(3) . ?
C52 H37 0.95 . ?
C53 C58 1.410(3) . ?
C53 C54 1.419(3) . ?
C54 O4 1.314(3) . ?
C54 C55 1.432(3) . ?
C55 C56 1.386(3) . ?
C55 C59 1.538(3) . ?
C56 C57 1.396(4) . ?
C56 H40 0.95 . ?
C57 C58 1.370(3) . ?
C57 H38 0.95 . ?
C58 H39 0.95 . ?
C59 C62 1.530(4) . ?
C59 C61 1.537(4) . ?
C59 C60 1.537(4) . ?
C60 H41 0.98 . ?
C60 H42 0.98 . ?
C60 H43 0.98 . ?
C61 H44 0.98 . ?
C61 H45 0.98 . ?
C61 H46 0.98 . ?
C62 H47 0.98 . ?
C62 H48 0.98 . ?
C62 H49 0.98 . ?
C63 C64 1.384(3) . ?
C63 H50 0.95 . ?
C64 H51 0.95 . ?
C65 C66 1.388(3) . ?
C65 H55 0.95 . ?
C66 H56 0.95 . ?
C67 C70 1.536(4) . ?
C67 C68 1.538(3) . ?
C67 C69 1.539(3) . ?
C68 H59 0.98 . ?
C68 H60 0.98 . ?
C68 H61 0.98 . ?
C69 H62 0.98 . ?
C69 H63 0.98 . ?
C69 H64 0.98 . ?
C70 H65 0.98 . ?
C70 H66 0.98 . ?
C70 H67 0.98 . ?
C71 N5 1.131(4) . ?
C71 C72 1.446(4) . ?
C72 H73 0.98 . ?
C72 H74 0.98 . ?
C72 H75 0.98 . ?
N1 Ni1 1.9586(19) . ?
N2 Ni2 1.906(2) . ?
N3 Ni2 1.905(2) . ?
N4 Ni1 1.974(2) . ?
O1 Ni1 1.8878(16) . ?
O2 Ni2 1.8464(18) . ?
O3 Ni2 1.8796(17) . ?
O4 Ni1 1.8873(16) . ?
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
_geom_hbond_publ_flag
C44 H34 N5 0.95 2.56 3.484(4) 164.7 . yes
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
O1 C1 C2 C3 -178.9(2) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
O1 C1 C2 C11 2.6(4) . . . . ?
C6 C1 C2 C11 -177.3(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C11 C2 C3 C4 178.9(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
O1 C1 C6 C5 178.2(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
O1 C1 C6 C7 -0.4(3) . . . . ?
C2 C1 C6 C7 179.4(2) . . . . ?
C5 C6 C7 C8 4.0(3) . . . . ?
C1 C6 C7 C8 -177.4(2) . . . . ?
C5 C6 C7 C9 -115.0(2) . . . . ?
C1 C6 C7 C9 63.6(3) . . . . ?
C5 C6 C7 C10 124.0(2) . . . . ?
C1 C6 C7 C10 -57.5(3) . . . . ?
C3 C2 C11 N1 -178.8(2) . . . . ?
C1 C2 C11 N1 -0.2(4) . . . . ?
C17 C12 C13 C14 1.3(3) . . . . ?
N1 C12 C13 C14 177.6(2) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C13 C14 C15 C18 -178.3(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C18 C15 C16 C17 178.5(2) . . . . ?
C15 C16 C17 C12 0.9(4) . . . . ?
C13 C12 C17 C16 -1.2(3) . . . . ?
N1 C12 C17 C16 -177.6(2) . . . . ?
C14 C15 C18 C19 58.8(3) . . . . ?
C16 C15 C18 C19 -120.2(3) . . . . ?
C15 C18 C19 C20 -143.3(2) . . . . ?
C15 C18 C19 C24 36.9(3) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
C18 C19 C20 C21 -179.4(2) . . . . ?
C19 C20 C21 C22 -2.9(4) . . . . ?
C20 C21 C22 C23 3.0(3) . . . . ?
C20 C21 C22 N2 -174.1(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
N2 C22 C23 C24 176.2(2) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
C20 C19 C24 C23 1.7(4) . . . . ?
C18 C19 C24 C23 -178.4(2) . . . . ?
N2 C25 C26 C27 176.0(2) . . . . ?
N2 C25 C26 C35 -9.6(4) . . . . ?
C35 C26 C27 C28 3.5(4) . . . . ?
C25 C26 C27 C28 178.0(2) . . . . ?
C26 C27 C28 C29 -1.9(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C35 1.7(4) . . . . ?
C28 C29 C30 C31 -179.0(2) . . . . ?
C29 C30 C31 C32 2.4(3) . . . . ?
C35 C30 C31 C32 -178.3(2) . . . . ?
C29 C30 C31 C34 121.9(3) . . . . ?
C35 C30 C31 C34 -58.8(3) . . . . ?
C29 C30 C31 C33 -117.2(3) . . . . ?
C35 C30 C31 C33 62.1(3) . . . . ?
C27 C26 C35 O2 174.8(2) . . . . ?
C25 C26 C35 O2 0.5(4) . . . . ?
C27 C26 C35 C30 -2.4(3) . . . . ?
C25 C26 C35 C30 -176.6(2) . . . . ?
C29 C30 C35 O2 -177.4(2) . . . . ?
C31 C30 C35 O2 3.3(3) . . . . ?
C29 C30 C35 C26 -0.1(3) . . . . ?
C31 C30 C35 C26 -179.4(2) . . . . ?
O3 C36 C37 C38 177.7(2) . . . . ?
C41 C36 C37 C38 -3.6(3) . . . . ?
O3 C36 C37 C67 2.1(3) . . . . ?
C41 C36 C37 C67 -179.2(2) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C67 C37 C38 C39 176.2(2) . . . . ?
C37 C38 C39 C40 2.7(4) . . . . ?
C38 C39 C40 C41 -2.9(4) . . . . ?
C39 C40 C41 C42 176.8(2) . . . . ?
C39 C40 C41 C36 -0.2(4) . . . . ?
O3 C36 C41 C40 -177.9(2) . . . . ?
C37 C36 C41 C40 3.4(3) . . . . ?
O3 C36 C41 C42 5.2(4) . . . . ?
C37 C36 C41 C42 -173.5(2) . . . . ?
C40 C41 C42 N3 162.5(2) . . . . ?
C36 C41 C42 N3 -20.5(4) . . . . ?
C66 C43 C44 C45 -0.9(4) . . . . ?
N3 C43 C44 C45 176.1(2) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C44 C45 C46 C65 1.0(4) . . . . ?
C44 C45 C46 C47 179.6(2) . . . . ?
C45 C46 C47 C48 47.5(3) . . . . ?
C65 C46 C47 C48 -133.9(2) . . . . ?
C46 C47 C48 C64 48.5(3) . . . . ?
C46 C47 C48 C49 -132.6(2) . . . . ?
C64 C48 C49 C50 1.9(3) . . . . ?
C47 C48 C49 C50 -177.0(2) . . . . ?
C48 C49 C50 C51 -1.1(3) . . . . ?
C49 C50 C51 C63 -0.9(3) . . . . ?
C49 C50 C51 N4 -177.4(2) . . . . ?
N4 C52 C53 C58 -166.9(2) . . . . ?
N4 C52 C53 C54 14.7(4) . . . . ?
C58 C53 C54 O4 179.0(2) . . . . ?
C52 C53 C54 O4 -2.6(4) . . . . ?
C58 C53 C54 C55 -2.0(3) . . . . ?
C52 C53 C54 C55 176.4(2) . . . . ?
O4 C54 C55 C56 -174.6(2) . . . . ?
C53 C54 C55 C56 6.4(3) . . . . ?
O4 C54 C55 C59 7.7(3) . . . . ?
C53 C54 C55 C59 -171.3(2) . . . . ?
C54 C55 C56 C57 -6.1(4) . . . . ?
C59 C55 C56 C57 171.6(2) . . . . ?
C55 C56 C57 C58 1.0(4) . . . . ?
C56 C57 C58 C53 3.8(4) . . . . ?
C54 C53 C58 C57 -3.2(4) . . . . ?
C52 C53 C58 C57 178.3(2) . . . . ?
C56 C55 C59 C62 123.4(3) . . . . ?
C54 C55 C59 C62 -59.0(3) . . . . ?
C56 C55 C59 C61 3.2(3) . . . . ?
C54 C55 C59 C61 -179.2(2) . . . . ?
C56 C55 C59 C60 -115.0(3) . . . . ?
C54 C55 C59 C60 62.6(3) . . . . ?
C50 C51 C63 C64 2.0(3) . . . . ?
N4 C51 C63 C64 178.5(2) . . . . ?
C51 C63 C64 C48 -1.2(4) . . . . ?
C49 C48 C64 C63 -0.8(3) . . . . ?
C47 C48 C64 C63 178.2(2) . . . . ?
C45 C46 C65 C66 -1.1(3) . . . . ?
C47 C46 C65 C66 -179.7(2) . . . . ?
C44 C43 C66 C65 0.8(4) . . . . ?
N3 C43 C66 C65 -176.3(2) . . . . ?
C46 C65 C66 C43 0.2(4) . . . . ?
C38 C37 C67 C70 128.1(2) . . . . ?
C36 C37 C67 C70 -56.5(3) . . . . ?
C38 C37 C67 C68 7.9(3) . . . . ?
C36 C37 C67 C68 -176.7(2) . . . . ?
C38 C37 C67 C69 -110.6(2) . . . . ?
C36 C37 C67 C69 64.8(3) . . . . ?
C2 C11 N1 C12 -176.8(2) . . . . ?
C2 C11 N1 Ni1 -1.1(3) . . . . ?
C13 C12 N1 C11 36.1(3) . . . . ?
C17 C12 N1 C11 -147.6(2) . . . . ?
C13 C12 N1 Ni1 -139.92(19) . . . . ?
C17 C12 N1 Ni1 36.3(3) . . . . ?
C26 C25 N2 C22 173.8(2) . . . . ?
C26 C25 N2 Ni2 3.4(3) . . . . ?
C23 C22 N2 C25 48.8(3) . . . . ?
C21 C22 N2 C25 -134.1(2) . . . . ?
C23 C22 N2 Ni2 -140.0(2) . . . . ?
C21 C22 N2 Ni2 37.0(3) . . . . ?
C41 C42 N3 C43 -179.9(2) . . . . ?
C41 C42 N3 Ni2 -7.0(3) . . . . ?
C66 C43 N3 C42 -150.1(2) . . . . ?
C44 C43 N3 C42 32.8(3) . . . . ?
C66 C43 N3 Ni2 36.8(3) . . . . ?
C44 C43 N3 Ni2 -140.3(2) . . . . ?
C53 C52 N4 C51 -176.0(2) . . . . ?
C53 C52 N4 Ni1 -0.8(3) . . . . ?
C63 C51 N4 C52 41.7(3) . . . . ?
C50 C51 N4 C52 -141.8(2) . . . . ?
C63 C51 N4 Ni1 -133.60(19) . . . . ?
C50 C51 N4 Ni1 42.9(3) . . . . ?
C2 C1 O1 Ni1 -3.5(3) . . . . ?
C6 C1 O1 Ni1 176.36(16) . . . . ?
C26 C35 O2 Ni2 14.3(3) . . . . ?
C30 C35 O2 Ni2 -168.55(17) . . . . ?
C41 C36 O3 Ni2 35.0(3) . . . . ?
C37 C36 O3 Ni2 -146.37(18) . . . . ?
C53 C54 O4 Ni1 -22.8(3) . . . . ?
C55 C54 O4 Ni1 158.22(16) . . . . ?
C54 O4 Ni1 O1 -95.13(19) . . . . ?
C54 O4 Ni1 N1 138.99(18) . . . . ?
C54 O4 Ni1 N4 28.17(19) . . . . ?
C1 O1 Ni1 O4 -142.77(19) . . . . ?
C1 O1 Ni1 N1 2.0(2) . . . . ?
C1 O1 Ni1 N4 108.7(2) . . . . ?
C35 O2 Ni2 O3 -172.7(2) . . . . ?
C35 O2 Ni2 N3 100.7(3) . . . . ?
C35 O2 Ni2 N2 -16.1(2) . . . . ?
C36 O3 Ni2 O2 151.18(18) . . . . ?
C36 O3 Ni2 N3 -47.78(18) . . . . ?
C36 O3 Ni2 N2 56.0(3) . . . . ?
