#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:39:46 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302670 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719198.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_7719198
loop_
_publ_author_name
'Kajal, ?'
'Kumar, Manish'
'Nayek, Hari Pada'
_publ_section_title
;
 Coordination clusters with a [Ni₄O₄] core as
 catalysts for α-alkylation of ketones with benzyl alcohols.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13326
_journal_page_last               13336
_journal_paper_doi               10.1039/d5dt00811e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C58 H72 N8 Ni4 O19'
_chemical_formula_weight         1420.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.961(4)
_cell_angle_beta                 110.604(5)
_cell_angle_gamma                104.385(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7466(7)
_cell_length_b                   15.1921(8)
_cell_length_c                   18.7516(10)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8560
_cell_measurement_theta_min      2.5830
_cell_volume                     3357.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Mercury 2023.2.0'
_computing_publication_material  'Mercury 2023.2.0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25429
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38639
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1765P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7778
_reflns_number_total             11469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00811e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7719198--7719200.cif.'
_cod_original_cell_volume        3357.9(3)
_cod_database_code               7719198
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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 0.6647(6) 0.6951(5) 0.4387(4) 0.0581(16) Uani 1 1 d . . . . .
C2 C 0.7201(7) 0.6487(6) 0.4922(4) 0.070(2) Uani 1 1 d . . . . .
C3 C 0.6585(9) 0.5560(6) 0.4843(5) 0.099(3) Uani 1 1 d . . . . .
H3 H 0.585610 0.526740 0.445320 0.118 Uiso 1 1 calc R U . . .
C4 C 0.7043(13) 0.5077(8) 0.5335(7) 0.126(4) Uani 1 1 d . . . . .
H4 H 0.662378 0.445824 0.526957 0.151 Uiso 1 1 calc R U . . .
C5 C 0.8091(12) 0.5491(11) 0.5910(8) 0.147(5) Uani 1 1 d . . . . .
H5 H 0.840113 0.515348 0.623139 0.176 Uiso 1 1 calc R U . . .
C6 C 0.8688(10) 0.6392(11) 0.6017(7) 0.151(5) Uani 1 1 d . . . . .
H6 H 0.939689 0.669761 0.643409 0.181 Uiso 1 1 calc R U . . .
C7 C 0.8236(9) 0.6862(9) 0.5501(7) 0.130(4) Uani 1 1 d . . . . .
H7 H 0.867629 0.747069 0.556054 0.156 Uiso 1 1 calc R U . . .
C8 C 0.7126(6) 0.9113(5) 0.3959(4) 0.0600(16) Uani 1 1 d . . . . .
H8 H 0.789259 0.938658 0.425172 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6550(6) 0.9668(4) 0.3568(4) 0.0583(16) Uani 1 1 d . . . . .
C10 C 0.7150(7) 1.0644(5) 0.3758(4) 0.071(2) Uani 1 1 d . . . . .
H10 H 0.790744 1.086630 0.408638 0.085 Uiso 1 1 calc R U . . .
C11 C 0.6712(7) 1.1288(5) 0.3500(5) 0.077(2) Uani 1 1 d . . . . .
C12 C 0.5564(7) 1.0967(4) 0.3046(4) 0.071(2) Uani 1 1 d . . . . .
H12 H 0.523505 1.140330 0.289106 0.086 Uiso 1 1 calc R U . . .
C13 C 0.4897(6) 1.0003(4) 0.2816(4) 0.0551(16) Uani 1 1 d . . . . .
C14 C 0.5381(5) 0.9328(4) 0.3051(4) 0.0497(14) Uani 1 1 d . . . . .
C15 C 0.7369(10) 1.2372(6) 0.3731(8) 0.139(5) Uani 1 1 d . . . . .
C16 C 0.740(2) 1.2876(11) 0.4685(13) 0.289(14) Uani 1 1 d . . . . .
H16A H 0.780846 1.261580 0.506489 0.433 Uiso 1 1 calc R U . . .
H16B H 0.776008 1.356095 0.486586 0.433 Uiso 1 1 calc R U . . .
H16C H 0.665856 1.272403 0.463995 0.433 Uiso 1 1 calc R U . . .
C17 C 0.8505(14) 1.2543(8) 0.3915(13) 0.243(8) Uani 1 1 d . . . . .
H17A H 0.871241 1.204420 0.409879 0.364 Uiso 1 1 calc R U . . .
H17B H 0.862480 1.254942 0.344125 0.364 Uiso 1 1 calc R U . . .
H17C H 0.894879 1.315307 0.432993 0.364 Uiso 1 1 calc R U . . .
C18 C 0.6758(14) 1.2929(8) 0.3448(14) 0.243(8) Uani 1 1 d . . . . .
H18A H 0.600857 1.264570 0.337445 0.364 Uiso 1 1 calc R U . . .
H18B H 0.708394 1.356539 0.383107 0.364 Uiso 1 1 calc R U . . .
H18C H 0.675995 1.296174 0.294239 0.364 Uiso 1 1 calc R U . . .
C19 C 0.3705(6) 0.9762(4) 0.2343(4) 0.0611(17) Uani 1 1 d . . . . .
H19 H 0.347389 1.024933 0.219727 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1087(6) 0.8034(5) 0.1620(5) 0.0667(19) Uani 1 1 d . . . . .
C21 C -0.0460(8) 0.8686(6) 0.1172(8) 0.136(5) Uani 1 1 d . . . . .
H21 H 0.005096 0.930941 0.139613 0.163 Uiso 1 1 calc R U . . .
C22 C -0.1544(9) 0.8537(8) 0.0809(9) 0.153(6) Uani 1 1 d . . . . .
H22 H -0.177173 0.906121 0.078120 0.183 Uiso 1 1 calc R U . . .
C23 C -0.2323(9) 0.7633(8) 0.0477(7) 0.118(4) Uani 1 1 d . . . . .
H23 H -0.307483 0.754013 0.023300 0.142 Uiso 1 1 calc R U . . .
C24 C -0.1970(8) 0.6860(7) 0.0512(6) 0.106(3) Uani 1 1 d . . . . .
H24 H -0.248867 0.623916 0.027474 0.127 Uiso 1 1 calc R U . . .
C25 C -0.0877(7) 0.6996(5) 0.0889(5) 0.079(2) Uani 1 1 d . . . . .
H25 H -0.065241 0.647179 0.092672 0.095 Uiso 1 1 calc R U . . .
C26 C -0.0090(6) 0.7921(5) 0.1220(5) 0.077(2) Uani 1 1 d . . . . .
C27 C 0.5615(7) 0.9346(6) 0.1354(5) 0.069(2) Uani 1 1 d . . . . .
C28 C 0.5739(8) 1.0252(6) 0.1171(5) 0.086(3) Uani 1 1 d . . . . .
C29 C 0.6636(13) 1.0750(9) 0.1114(10) 0.177(7) Uani 1 1 d . . . . .
H29 H 0.722701 1.053143 0.118341 0.213 Uiso 1 1 calc R U . . .
C30 C 0.6671(17) 1.1639(12) 0.0943(13) 0.223(9) Uani 1 1 d . . . . .
H30 H 0.732884 1.204612 0.098004 0.268 Uiso 1 1 calc R U . . .
C31 C 0.5747(18) 1.1882(10) 0.0728(9) 0.170(7) Uani 1 1 d . . . . .
H31 H 0.573081 1.241350 0.055917 0.204 Uiso 1 1 calc R U . . .
C32 C 0.4925(12) 1.1362(9) 0.0768(7) 0.123(3) Uani 1 1 d . . . . .
H32 H 0.430580 1.154716 0.065037 0.148 Uiso 1 1 calc R U . . .
C33 C 0.4858(11) 1.0566(8) 0.0964(6) 0.123(3) Uani 1 1 d . . . . .
H33 H 0.419765 1.021274 0.096077 0.148 Uiso 1 1 calc R U . . .
C34 C 0.7171(5) 0.8028(4) 0.2225(4) 0.0576(17) Uani 1 1 d . . . . .
H34 H 0.788481 0.842169 0.234819 0.069 Uiso 1 1 calc R U . . .
C35 C 0.7024(5) 0.7119(4) 0.2389(4) 0.0482(14) Uani 1 1 d . . . . .
C36 C 0.7982(5) 0.6854(5) 0.2617(4) 0.0559(16) Uani 1 1 d . . . . .
H36 H 0.863421 0.727289 0.265504 0.067 Uiso 1 1 calc R U . . .
C37 C 0.8008(5) 0.6035(4) 0.2781(4) 0.0548(15) Uani 1 1 d . . . . .
C38 C 0.6992(6) 0.5407(5) 0.2679(4) 0.0554(16) Uani 1 1 d . . . . .
H38 H 0.697223 0.482445 0.276862 0.066 Uiso 1 1 calc R U . . .
C39 C 0.6025(5) 0.5605(4) 0.2454(4) 0.0467(14) Uani 1 1 d . . . . .
C40 C 0.6039(5) 0.6500(4) 0.2334(3) 0.0425(13) Uani 1 1 d . . . . .
C41 C 0.9069(6) 0.5787(6) 0.3064(5) 0.071(2) Uani 1 1 d . . . . .
C42 C 1.0060(7) 0.6584(7) 0.3188(7) 0.105(3) Uani 1 1 d . . . . .
H42A H 1.070401 0.640322 0.336417 0.158 Uiso 1 1 calc R U . . .
H42B H 0.994956 0.671221 0.269043 0.158 Uiso 1 1 calc R U . . .
H42C H 1.016491 0.715101 0.358921 0.158 Uiso 1 1 calc R U . . .
C43 C 0.9258(7) 0.5587(7) 0.3875(6) 0.095(3) Uani 1 1 d . . . . .
H43A H 0.862257 0.507375 0.380058 0.143 Uiso 1 1 calc R U . . .
H43B H 0.990427 0.540828 0.405034 0.143 Uiso 1 1 calc R U . . .
H43C H 0.936505 0.615605 0.427520 0.143 Uiso 1 1 calc R U . . .
C44 C 0.8867(9) 0.4862(8) 0.2424(7) 0.130(4) Uani 1 1 d . . . . .
H44A H 0.822522 0.436155 0.235643 0.195 Uiso 1 1 calc R U . . .
H44B H 0.874845 0.497806 0.192084 0.195 Uiso 1 1 calc R U . . .
H44C H 0.950305 0.466851 0.259404 0.195 Uiso 1 1 calc R U . . .
C45 C 0.5037(6) 0.4860(4) 0.2333(4) 0.0585(17) Uani 1 1 d . . . . .
H45 H 0.512309 0.433076 0.248746 0.070 Uiso 1 1 calc R U . . .
C46 C 0.2139(7) 0.4108(5) 0.1497(6) 0.090(3) Uani 1 1 d . . . . .
C47 C 0.1267(8) 0.3239(6) 0.1515(7) 0.063(5) Uani 0.529(9) 1 d G . P A 1
C48 C 0.0317(10) 0.2851(9) 0.0792(6) 0.102(6) Uani 0.529(9) 1 d G . P A 1
H48 H 0.024177 0.315075 0.040065 0.122 Uiso 0.529(9) 1 calc R U P A 1
C49 C -0.0521(9) 0.2015(10) 0.0654(7) 0.132(6) Uani 0.529(9) 1 d G . P A 1
H49 H -0.115669 0.175618 0.016988 0.158 Uiso 0.529(9) 1 calc R U P A 1
C50 C -0.0408(9) 0.1568(7) 0.1239(9) 0.132(6) Uani 0.529(9) 1 d G . P A 1
H50 H -0.096896 0.100848 0.114602 0.158 Uiso 0.529(9) 1 calc R U P A 1
C51 C 0.0542(10) 0.1955(8) 0.1962(8) 0.125(8) Uani 0.529(9) 1 d G . P A 1
H51 H 0.061723 0.165535 0.235294 0.150 Uiso 0.529(9) 1 calc R U P A 1
C52 C 0.1380(8) 0.2791(8) 0.2100(6) 0.101(6) Uani 0.529(9) 1 d G . P A 1
H52 H 0.201570 0.304992 0.258372 0.121 Uiso 0.529(9) 1 calc R U P A 1
C47A C 0.1054(8) 0.3333(7) 0.1158(9) 0.083(7) Uani 0.471(9) 1 d G . P A 2
C48A C 0.0203(10) 0.3572(7) 0.1286(8) 0.095(6) Uani 0.471(9) 1 d G . P A 2
H48A H 0.026068 0.421189 0.144079 0.114 Uiso 0.471(9) 1 calc R U P A 2
C49A C -0.0735(9) 0.2853(9) 0.1184(10) 0.137(11) Uani 0.471(9) 1 d G . P A 2
H49A H -0.130497 0.301217 0.127061 0.165 Uiso 0.471(9) 1 calc R U P A 2
C50A C -0.0822(10) 0.1896(8) 0.0954(11) 0.132(6) Uani 0.471(9) 1 d G . P A 2
H50A H -0.144970 0.141487 0.088540 0.158 Uiso 0.471(9) 1 calc R U P A 2
C51A C 0.0029(11) 0.1658(6) 0.0825(10) 0.115(9) Uani 0.471(9) 1 d G . P A 2
H51A H -0.002878 0.101727 0.067038 0.138 Uiso 0.471(9) 1 calc R U P A 2
C52A C 0.0967(10) 0.2376(8) 0.0927(10) 0.104(8) Uani 0.471(9) 1 d G . P A 2
H52A H 0.153688 0.221698 0.084055 0.125 Uiso 0.471(9) 1 calc R U P A 2
C53 C 0.2847(7) 0.6113(5) 0.3041(5) 0.0691(19) Uani 1 1 d . . . . .
H53A H 0.209781 0.574122 0.265289 0.104 Uiso 1 1 calc R U . . .
H53B H 0.320489 0.569339 0.324696 0.104 Uiso 1 1 calc R U . . .
H53C H 0.284144 0.657152 0.347525 0.104 Uiso 1 1 calc R U . . .
C54 C 0.2321(6) 0.6891(6) 0.0573(5) 0.086(2) Uani 1 1 d . . . . .
H54A H 0.159637 0.658640 0.053686 0.129 Uiso 1 1 calc R U . . .
H54B H 0.237865 0.750684 0.050151 0.129 Uiso 1 1 calc R U . . .
H54C H 0.243685 0.649696 0.016196 0.129 Uiso 1 1 calc R U . . .
C55 C 0.3955(10) 0.8490(6) 0.4153(6) 0.089(3) Uani 1 1 d . . . . .
C56 C 0.3887(13) 0.9016(10) 0.4902(7) 0.171(6) Uani 1 1 d . . . . .
H56A H 0.450193 0.905363 0.537090 0.256 Uiso 1 1 calc R U . . .
H56B H 0.391281 0.965310 0.490130 0.256 Uiso 1 1 calc R U . . .
H56C H 0.320454 0.867600 0.491111 0.256 Uiso 1 1 calc R U . . .
C57 C 0.4099(7) 0.5924(6) 0.0261(4) 0.071(2) Uani 1 1 d . . . . .
C58 C 0.4022(10) 0.5438(7) -0.0581(5) 0.120(4) Uani 1 1 d . . . . .
H58A H 0.359636 0.476546 -0.076265 0.181 Uiso 1 1 calc R U . . .
H58B H 0.366728 0.572930 -0.095545 0.181 Uiso 1 1 calc R U . . .
H58C H 0.475493 0.551982 -0.054459 0.181 Uiso 1 1 calc R U . . .
N1 N 0.7263(5) 0.7812(4) 0.4387(3) 0.0630(14) Uani 1 1 d . . . . .
N2 N 0.6638(5) 0.8257(4) 0.3925(3) 0.0560(13) Uani 1 1 d . . . . .
N3 N 0.2964(5) 0.8946(4) 0.2116(4) 0.0595(14) Uani 1 1 d . . . . .
N4 N 0.1863(5) 0.8865(4) 0.1723(4) 0.0703(16) Uani 1 1 d . . . . .
N5 N 0.6557(5) 0.9170(4) 0.1739(4) 0.0703(17) Uani 1 1 d . . . . .
N6 N 0.6357(5) 0.8308(4) 0.1916(3) 0.0553(13) Uani 1 1 d . . . . .
N7 N 0.4038(4) 0.4876(3) 0.2026(3) 0.0555(13) Uani 1 1 d . . . . .
N8 N 0.3156(5) 0.4074(4) 0.1895(5) 0.085(2) Uani 1 1 d . . . . .
Ni1 Ni 0.50345(7) 0.74411(5) 0.33477(5) 0.0490(3) Uani 1 1 d . . . . .
Ni2 Ni 0.30813(7) 0.77504(5) 0.23728(5) 0.0525(3) Uani 1 1 d . . . . .
Ni3 Ni 0.47521(6) 0.76486(5) 0.15786(4) 0.0474(3) Uani 1 1 d . . . . .
Ni4 Ni 0.34983(7) 0.58714(5) 0.16287(5) 0.0502(3) Uani 1 1 d . . . . .
O1 O 0.5633(4) 0.6603(3) 0.3963(3) 0.0629(12) Uani 1 1 d . . . . .
O2 O 0.4776(3) 0.8388(3) 0.2737(2) 0.0469(9) Uani 1 1 d . . . . .
O3 O 0.1384(4) 0.7403(3) 0.1867(3) 0.0681(13) Uani 1 1 d . . . . .
O4 O 0.4693(4) 0.8777(3) 0.1182(3) 0.0634(12) Uani 1 1 d . . . . .
O5 O 0.5137(3) 0.6756(3) 0.2231(2) 0.0411(9) Uani 1 1 d . . . . .
O6 O 0.2007(4) 0.4782(4) 0.1267(3) 0.0730(13) Uani 1 1 d . . . . .
O7 O 0.3139(3) 0.7016(3) 0.1344(2) 0.0508(10) Uani 1 1 d . . . . .
O8 O 0.3431(3) 0.6602(3) 0.2667(2) 0.0483(10) Uani 1 1 d . . . . .
O9 O 0.4725(5) 0.8146(4) 0.4256(3) 0.0790(15) Uani 1 1 d . . . . .
O10 O 0.3205(5) 0.8384(4) 0.3491(4) 0.0781(15) Uani 1 1 d . . . . .
O11 O 0.3635(4) 0.5403(3) 0.0578(3) 0.0694(13) Uani 1 1 d . . . . .
O12 O 0.4632(4) 0.6797(3) 0.0553(3) 0.0632(12) Uani 1 1 d . . . . .
OW1 O 0.1895(3) 1.0506(3) 0.1018(4) 0.123(3) Uani 1 1 d G . . . .
OW2 O 0.9063(2) 1.0441(2) 0.2868(3) 0.0851(18) Uani 1 1 d G . . . .
OW3 O 0.3846(3) 0.2384(2) 0.2383(4) 0.133(3) Uani 1 1 d G . . . .
OW4 O 0.9995(2) 0.9425(2) 0.3797(3) 0.140(3) Uani 1 1 d G . . . .
OW5 O 0.9538(2) 0.8672(2) 0.4959(2) 0.139(3) Uani 1 1 d G . . . .
OW6 O 0.6283(4) 0.8373(3) 0.5809(2) 0.182(4) Uani 1 1 d G . . . .
OW7 O 0.1978(10) 0.9621(10) 0.3535(7) 0.235(6) 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 120.2(6) . . ?
O1 C1 C2 121.3(6) . . ?
N1 C1 C2 118.5(7) . . ?
C7 C2 C3 116.0(8) . . ?
C7 C2 C1 126.8(8) . . ?
C3 C2 C1 117.2(8) . . ?
C4 C3 C2 120.8(10) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.6(12) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.8(11) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.2(12) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 123.4(11) . . ?
C2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N2 C8 C9 123.3(6) . . ?
N2 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
C10 C9 C8 117.5(6) . . ?
C10 C9 C14 117.0(6) . . ?
C8 C9 C14 125.2(6) . . ?
C11 C10 C9 125.1(7) . . ?
C11 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
C10 C11 C12 117.3(6) . . ?
C10 C11 C15 125.0(8) . . ?
C12 C11 C15 117.4(7) . . ?
C11 C12 C13 121.6(7) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 120.1(7) . . ?
C12 C13 C19 116.2(6) . . ?
C14 C13 C19 123.7(5) . . ?
O2 C14 C13 120.0(6) . . ?
O2 C14 C9 121.2(5) . . ?
C13 C14 C9 118.5(5) . . ?
C18 C15 C17 127.1(11) . . ?
C18 C15 C11 116.5(9) . . ?
C17 C15 C11 111.5(10) . . ?
C18 C15 C16 87.2(13) . . ?
C17 C15 C16 102.7(13) . . ?
C11 C15 C16 103.2(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C13 125.6(6) . . ?
N3 C19 H19 117.2 . . ?
C13 C19 H19 117.2 . . ?
O3 C20 N4 119.9(6) . . ?
O3 C20 C26 122.1(6) . . ?
N4 C20 C26 118.0(6) . . ?
C22 C21 C26 120.8(9) . . ?
C22 C21 H21 119.6 . . ?
C26 C21 H21 119.6 . . ?
C21 C22 C23 121.5(9) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 118.5(9) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 120.8(9) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.0(8) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 118.2(8) . . ?
C21 C26 C20 123.6(7) . . ?
C25 C26 C20 118.1(7) . . ?
O4 C27 N5 121.1(6) . . ?
O4 C27 C28 121.0(7) . . ?
N5 C27 C28 117.8(8) . . ?
C29 C28 C33 116.7(9) . . ?
C29 C28 C27 123.3(8) . . ?
C33 C28 C27 119.7(9) . . ?
C28 C29 C30 118.4(12) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C31 C30 C29 120.2(14) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 117.2(11) . . ?
C32 C31 H31 121.4 . . ?
C30 C31 H31 121.4 . . ?
C31 C32 C33 125.4(13) . . ?
C31 C32 H32 117.3 . . ?
C33 C32 H32 117.3 . . ?
C32 C33 C28 121.5(12) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
N6 C34 C35 122.8(6) . . ?
N6 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C40 C35 C36 118.6(5) . . ?
C40 C35 C34 126.0(5) . . ?
C36 C35 C34 115.4(5) . . ?
C37 C36 C35 124.2(6) . . ?
C37 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C36 C37 C38 115.7(6) . . ?
C36 C37 C41 123.1(6) . . ?
C38 C37 C41 121.1(6) . . ?
C39 C38 C37 123.7(6) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C38 C39 C40 119.3(6) . . ?
C38 C39 C45 116.8(5) . . ?
C40 C39 C45 123.9(5) . . ?
O5 C40 C35 122.2(5) . . ?
O5 C40 C39 119.3(5) . . ?
C35 C40 C39 118.3(5) . . ?
C42 C41 C37 111.9(6) . . ?
C42 C41 C44 111.3(8) . . ?
C37 C41 C44 107.2(7) . . ?
C42 C41 C43 109.0(7) . . ?
C37 C41 C43 108.5(6) . . ?
C44 C41 C43 108.9(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 C39 124.8(6) . . ?
N7 C45 H45 117.6 . . ?
C39 C45 H45 117.6 . . ?
O6 C46 N8 122.6(7) . . ?
O6 C46 C47A 108.5(9) . . ?
N8 C46 C47A 128.2(9) . . ?
O6 C46 C47 129.4(8) . . ?
N8 C46 C47 107.5(8) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 110.8(8) . . ?
C52 C47 C46 128.9(8) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C48A C47A C52A 120.0 . . ?
C48A C47A C46 117.1(8) . . ?
C52A C47A C46 120.5(8) . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C47A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C47A C52A H52A 120.0 . . ?
O8 C53 H53A 109.5 . . ?
O8 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O8 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 C54 H54A 109.5 . . ?
O7 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O7 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O10 C55 O9 126.1(7) . . ?
O10 C55 C56 116.9(10) . . ?
O9 C55 C56 116.8(10) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O12 C57 O11 127.0(6) . . ?
O12 C57 C58 114.9(7) . . ?
O11 C57 C58 118.1(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 N1 N2 114.3(6) . . ?
C8 N2 N1 118.7(6) . . ?
C8 N2 Ni1 129.5(4) . . ?
N1 N2 Ni1 111.7(4) . . ?
C19 N3 N4 117.8(5) . . ?
C19 N3 Ni2 130.0(5) . . ?
N4 N3 Ni2 111.5(4) . . ?
C20 N4 N3 115.9(5) . . ?
C27 N5 N6 113.7(6) . . ?
C34 N6 N5 119.6(5) . . ?
C34 N6 Ni3 128.9(4) . . ?
N5 N6 Ni3 111.4(4) . . ?
C45 N7 N8 118.3(5) . . ?
C45 N7 Ni4 130.2(4) . . ?
N8 N7 Ni4 111.5(4) . . ?
C46 N8 N7 114.4(6) . . ?
N2 Ni1 O8 174.63(18) . . ?
N2 Ni1 O1 79.9(2) . . ?
O8 Ni1 O1 102.29(18) . . ?
N2 Ni1 O2 88.93(18) . . ?
O8 Ni1 O2 88.38(16) . . ?
O1 Ni1 O2 167.24(18) . . ?
N2 Ni1 O9 90.8(2) . . ?
O8 Ni1 O9 94.0(2) . . ?
O1 Ni1 O9 93.1(2) . . ?
O2 Ni1 O9 93.08(19) . . ?
N2 Ni1 O5 94.94(18) . . ?
O8 Ni1 O5 79.98(15) . . ?
O1 Ni1 O5 96.08(16) . . ?
O2 Ni1 O5 78.71(14) . . ?
O9 Ni1 O5 169.9(2) . . ?
N2 Ni1 Ni2 133.33(14) . . ?
O8 Ni1 Ni2 45.41(10) . . ?
O1 Ni1 Ni2 146.12(15) . . ?
O2 Ni1 Ni2 46.14(12) . . ?
O9 Ni1 Ni2 81.53(17) . . ?
O5 Ni1 Ni2 88.46(10) . . ?
N3 Ni2 O10 88.2(2) . . ?
N3 Ni2 O8 171.96(19) . . ?
O10 Ni2 O8 93.03(19) . . ?
N3 Ni2 O7 99.4(2) . . ?
O10 Ni2 O7 170.56(19) . . ?
O8 Ni2 O7 78.66(16) . . ?
N3 Ni2 O3 79.3(2) . . ?
O10 Ni2 O3 91.6(2) . . ?
O8 Ni2 O3 108.54(16) . . ?
O7 Ni2 O3 95.29(18) . . ?
N3 Ni2 O2 85.67(19) . . ?
O10 Ni2 O2 92.1(2) . . ?
O8 Ni2 O2 86.35(15) . . ?
O7 Ni2 O2 82.98(16) . . ?
O3 Ni2 O2 164.44(16) . . ?
N3 Ni2 Ni1 128.27(17) . . ?
O10 Ni2 Ni1 80.58(17) . . ?
O8 Ni2 Ni1 44.38(12) . . ?
O7 Ni2 Ni1 90.27(11) . . ?
O3 Ni2 Ni1 150.52(12) . . ?
O2 Ni2 Ni1 45.03(10) . . ?
N6 Ni3 O12 90.4(2) . . ?
N6 Ni3 O4 80.3(2) . . ?
O12 Ni3 O4 94.90(19) . . ?
N6 Ni3 O7 174.63(19) . . ?
O12 Ni3 O7 94.56(18) . . ?
O4 Ni3 O7 101.32(19) . . ?
N6 Ni3 O5 89.30(17) . . ?
O12 Ni3 O5 94.92(17) . . ?
O4 Ni3 O5 165.69(19) . . ?
O7 Ni3 O5 88.24(15) . . ?
N6 Ni3 O2 94.5(2) . . ?
O12 Ni3 O2 171.53(16) . . ?
O4 Ni3 O2 92.74(16) . . ?
O7 Ni3 O2 80.33(16) . . ?
O5 Ni3 O2 78.26(14) . . ?
N6 Ni3 Ni4 133.42(14) . . ?
O12 Ni3 Ni4 82.79(14) . . ?
O4 Ni3 Ni4 146.08(16) . . ?
O7 Ni3 Ni4 45.63(11) . . ?
O5 Ni3 Ni4 45.99(11) . . ?
O2 Ni3 Ni4 88.84(10) . . ?
N7 Ni4 O11 91.3(2) . . ?
N7 Ni4 O7 172.43(19) . . ?
O11 Ni4 O7 91.70(18) . . ?
N7 Ni4 O5 85.27(18) . . ?
O11 Ni4 O5 93.02(18) . . ?
O7 Ni4 O5 87.63(15) . . ?
N7 Ni4 O6 79.3(2) . . ?
O11 Ni4 O6 94.2(2) . . ?
O7 Ni4 O6 107.38(19) . . ?
O5 Ni4 O6 163.12(19) . . ?
N7 Ni4 O8 98.02(19) . . ?
O11 Ni4 O8 169.09(17) . . ?
O7 Ni4 O8 78.39(15) . . ?
O5 Ni4 O8 82.14(15) . . ?
O6 Ni4 O8 93.13(18) . . ?
N7 Ni4 Ni3 128.82(15) . . ?
O11 Ni4 Ni3 79.59(14) . . ?
O7 Ni4 Ni3 45.17(12) . . ?
O5 Ni4 Ni3 45.80(9) . . ?
O6 Ni4 Ni3 150.88(16) . . ?
O8 Ni4 Ni3 90.10(10) . . ?
C1 O1 Ni1 113.9(4) . . ?
C14 O2 Ni1 123.0(4) . . ?
C14 O2 Ni2 127.4(4) . . ?
Ni1 O2 Ni2 88.84(15) . . ?
C14 O2 Ni3 114.8(3) . . ?
Ni1 O2 Ni3 101.41(15) . . ?
Ni2 O2 Ni3 94.92(16) . . ?
C20 O3 Ni2 113.2(4) . . ?
C27 O4 Ni3 113.3(4) . . ?
C40 O5 Ni3 122.0(3) . . ?
C40 O5 Ni4 127.3(3) . . ?
Ni3 O5 Ni4 88.22(15) . . ?
C40 O5 Ni1 115.6(3) . . ?
Ni3 O5 Ni1 101.31(14) . . ?
Ni4 O5 Ni1 96.08(15) . . ?
C46 O6 Ni4 111.9(5) . . ?
C54 O7 Ni3 117.5(4) . . ?
C54 O7 Ni4 121.0(4) . . ?
Ni3 O7 Ni4 89.21(15) . . ?
C54 O7 Ni2 120.1(4) . . ?
Ni3 O7 Ni2 101.48(18) . . ?
Ni4 O7 Ni2 101.94(17) . . ?
C53 O8 Ni1 117.9(4) . . ?
C53 O8 Ni2 119.1(4) . . ?
Ni1 O8 Ni2 90.21(15) . . ?
C53 O8 Ni4 121.3(4) . . ?
Ni1 O8 Ni4 101.60(17) . . ?
Ni2 O8 Ni4 101.01(17) . . ?
C55 O9 Ni1 124.8(5) . . ?
C55 O10 Ni2 126.7(5) . . ?
C57 O11 Ni4 126.1(4) . . ?
C57 O12 Ni3 124.2(5) . . ?
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 1.239(8) . ?
C1 N1 1.371(8) . ?
C1 C2 1.451(9) . ?
C2 C7 1.334(12) . ?
C2 C3 1.398(11) . ?
C3 C4 1.373(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.341(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.283(8) . ?
C8 C9 1.433(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(9) . ?
C9 C14 1.440(9) . ?
C10 C11 1.356(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(11) . ?
C11 C15 1.551(10) . ?
C12 C13 1.401(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.416(8) . ?
C13 C19 1.466(10) . ?
C14 O2 1.340(7) . ?
C15 C18 1.389(18) . ?
C15 C17 1.416(19) . ?
C15 C16 1.77(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N3 1.266(8) . ?
C19 H19 0.9300 . ?
C20 O3 1.243(7) . ?
C20 N4 1.362(8) . ?
C20 C26 1.471(10) . ?
C21 C22 1.337(13) . ?
C21 C26 1.385(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.355(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(10) . ?
C25 H25 0.9300 . ?
C27 O4 1.229(9) . ?
C27 N5 1.365(9) . ?
C27 C28 1.471(10) . ?
C28 C29 1.328(14) . ?
C28 C33 1.370(13) . ?
C29 C30 1.444(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.36(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.244(19) . ?
C31 H31 0.9300 . ?
C32 C33 1.326(13) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N6 1.285(8) . ?
C34 C35 1.457(8) . ?
C34 H34 0.9300 . ?
C35 C40 1.399(8) . ?
C35 C36 1.421(8) . ?
C36 C37 1.349(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.403(9) . ?
C37 C41 1.537(9) . ?
C38 C39 1.376(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.420(7) . ?
C39 C45 1.446(9) . ?
C40 O5 1.352(6) . ?
C41 C42 1.489(11) . ?
C41 C44 1.539(11) . ?
C41 C43 1.558(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N7 1.297(8) . ?
C45 H45 0.9300 . ?
C46 O6 1.221(10) . ?
C46 N8 1.354(11) . ?
C46 C47A 1.471(11) . ?
C46 C47 1.563(11) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C47A C48A 1.3900 . ?
C47A C52A 1.3900 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9300 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9300 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9300 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9300 . ?
C52A H52A 0.9300 . ?
C53 O8 1.416(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O7 1.423(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O10 1.250(11) . ?
C55 O9 1.267(11) . ?
C55 C56 1.512(12) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 O12 1.236(9) . ?
C57 O11 1.264(9) . ?
C57 C58 1.551(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
N1 N2 1.397(7) . ?
N2 Ni1 1.994(6) . ?
N3 N4 1.390(8) . ?
N3 Ni2 2.003(5) . ?
N5 N6 1.402(7) . ?
N6 Ni3 1.982(5) . ?
N7 N8 1.396(7) . ?
N7 Ni4 2.006(5) . ?
Ni1 O8 2.015(4) . ?
Ni1 O1 2.022(4) . ?
Ni1 O2 2.039(4) . ?
Ni1 O9 2.052(5) . ?
Ni1 O5 2.205(4) . ?
Ni1 Ni2 2.8811(11) . ?
Ni2 O10 2.046(5) . ?
Ni2 O8 2.052(4) . ?
Ni2 O7 2.057(4) . ?
Ni2 O3 2.060(5) . ?
Ni2 O2 2.078(4) . ?
Ni3 O12 2.009(4) . ?
Ni3 O4 2.013(4) . ?
Ni3 O7 2.028(4) . ?
Ni3 O5 2.051(3) . ?
Ni3 O2 2.214(4) . ?
Ni3 Ni4 2.8594(10) . ?
Ni4 O11 2.042(5) . ?
Ni4 O7 2.044(4) . ?
Ni4 O5 2.057(4) . ?
Ni4 O6 2.066(5) . ?
Ni4 O8 2.077(4) . ?
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 C7 -167.8(9) . . . . ?
N1 C1 C2 C7 9.1(13) . . . . ?
O1 C1 C2 C3 10.4(11) . . . . ?
N1 C1 C2 C3 -172.7(7) . . . . ?
C7 C2 C3 C4 -0.7(14) . . . . ?
C1 C2 C3 C4 -179.1(8) . . . . ?
C2 C3 C4 C5 0.8(17) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C7 -4(2) . . . . ?
C3 C2 C7 C6 -1.8(17) . . . . ?
C1 C2 C7 C6 176.4(11) . . . . ?
C5 C6 C7 C2 4(2) . . . . ?
N2 C8 C9 C10 169.8(7) . . . . ?
N2 C8 C9 C14 -4.3(11) . . . . ?
C8 C9 C10 C11 -173.9(7) . . . . ?
C14 C9 C10 C11 0.8(11) . . . . ?
C9 C10 C11 C12 3.6(12) . . . . ?
C9 C10 C11 C15 178.1(10) . . . . ?
C10 C11 C12 C13 -4.2(12) . . . . ?
C15 C11 C12 C13 -179.2(9) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C11 C12 C13 C19 179.7(7) . . . . ?
C12 C13 C14 O2 -170.3(6) . . . . ?
C19 C13 C14 O2 10.5(9) . . . . ?
C12 C13 C14 C9 3.9(9) . . . . ?
C19 C13 C14 C9 -175.2(6) . . . . ?
C10 C9 C14 O2 169.6(6) . . . . ?
C8 C9 C14 O2 -16.2(10) . . . . ?
C10 C9 C14 C13 -4.6(9) . . . . ?
C8 C9 C14 C13 169.7(6) . . . . ?
C10 C11 C15 C18 -175.9(14) . . . . ?
C12 C11 C15 C18 -1.4(19) . . . . ?
C10 C11 C15 C17 27.2(18) . . . . ?
C12 C11 C15 C17 -158.3(13) . . . . ?
C10 C11 C15 C16 -82.4(14) . . . . ?
C12 C11 C15 C16 92.2(12) . . . . ?
C12 C13 C19 N3 -176.1(7) . . . . ?
C14 C13 C19 N3 3.1(11) . . . . ?
C26 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C25 2.0(18) . . . . ?
C23 C24 C25 C26 -2.5(15) . . . . ?
C22 C21 C26 C25 -0.9(18) . . . . ?
C22 C21 C26 C20 -179.2(12) . . . . ?
C24 C25 C26 C21 1.9(14) . . . . ?
C24 C25 C26 C20 -179.7(8) . . . . ?
O3 C20 C26 C21 158.1(10) . . . . ?
N4 C20 C26 C21 -21.3(13) . . . . ?
O3 C20 C26 C25 -20.2(12) . . . . ?
N4 C20 C26 C25 160.4(7) . . . . ?
O4 C27 C28 C29 -159.2(12) . . . . ?
N5 C27 C28 C29 22.4(15) . . . . ?
O4 C27 C28 C33 13.7(13) . . . . ?
N5 C27 C28 C33 -164.6(9) . . . . ?
C33 C28 C29 C30 8(2) . . . . ?
C27 C28 C29 C30 -179.1(13) . . . . ?
C28 C29 C30 C31 -10(3) . . . . ?
C29 C30 C31 C32 7(3) . . . . ?
C30 C31 C32 C33 -4(3) . . . . ?
C31 C32 C33 C28 2(2) . . . . ?
C29 C28 C33 C32 -4.2(18) . . . . ?
C27 C28 C33 C32 -177.7(9) . . . . ?
N6 C34 C35 C40 -8.3(11) . . . . ?
N6 C34 C35 C36 171.0(6) . . . . ?
C40 C35 C36 C37 0.4(10) . . . . ?
C34 C35 C36 C37 -178.9(6) . . . . ?
C35 C36 C37 C38 2.8(10) . . . . ?
C35 C36 C37 C41 -177.0(6) . . . . ?
C36 C37 C38 C39 -2.2(10) . . . . ?
C41 C37 C38 C39 177.6(6) . . . . ?
C37 C38 C39 C40 -1.6(9) . . . . ?
C37 C38 C39 C45 176.7(6) . . . . ?
C36 C35 C40 O5 170.7(5) . . . . ?
C34 C35 C40 O5 -10.1(10) . . . . ?
C36 C35 C40 C39 -4.2(9) . . . . ?
C34 C35 C40 C39 175.0(6) . . . . ?
C38 C39 C40 O5 -170.2(5) . . . . ?
C45 C39 C40 O5 11.6(9) . . . . ?
C38 C39 C40 C35 4.8(8) . . . . ?
C45 C39 C40 C35 -173.4(6) . . . . ?
C36 C37 C41 C42 4.0(10) . . . . ?
C38 C37 C41 C42 -175.8(7) . . . . ?
C36 C37 C41 C44 -118.3(8) . . . . ?
C38 C37 C41 C44 61.9(9) . . . . ?
C36 C37 C41 C43 124.3(7) . . . . ?
C38 C37 C41 C43 -55.5(9) . . . . ?
C38 C39 C45 N7 -170.9(6) . . . . ?
C40 C39 C45 N7 7.3(10) . . . . ?
O6 C46 C47 C48 45.8(12) . . . . ?
N8 C46 C47 C48 -142.6(8) . . . . ?
O6 C46 C47 C52 -140.9(10) . . . . ?
N8 C46 C47 C52 30.7(11) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C46 C47 C48 C49 174.0(9) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C46 C47 C52 C51 -172.8(10) . . . . ?
O6 C46 C47A C48A -53.2(12) . . . . ?
N8 C46 C47A C48A 136.2(10) . . . . ?
O6 C46 C47A C52A 144.4(8) . . . . ?
N8 C46 C47A C52A -26.2(16) . . . . ?
C52A C47A C48A C49A 0.0 . . . . ?
C46 C47A C48A C49A -162.5(13) . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C47A 0.0 . . . . ?
C48A C47A C52A C51A 0.0 . . . . ?
C46 C47A C52A C51A 161.9(14) . . . . ?
O1 C1 N1 N2 4.1(9) . . . . ?
C2 C1 N1 N2 -172.8(6) . . . . ?
C9 C8 N2 N1 -174.3(6) . . . . ?
C9 C8 N2 Ni1 1.2(10) . . . . ?
C1 N1 N2 C8 172.5(6) . . . . ?
C1 N1 N2 Ni1 -3.8(6) . . . . ?
C13 C19 N3 N4 175.2(6) . . . . ?
C13 C19 N3 Ni2 5.8(11) . . . . ?
O3 C20 N4 N3 -0.5(10) . . . . ?
C26 C20 N4 N3 178.9(6) . . . . ?
C19 N3 N4 C20 -168.5(6) . . . . ?
Ni2 N3 N4 C20 2.8(8) . . . . ?
O4 C27 N5 N6 -0.7(10) . . . . ?
C28 C27 N5 N6 177.6(6) . . . . ?
C35 C34 N6 N5 -176.9(6) . . . . ?
C35 C34 N6 Ni3 -0.5(10) . . . . ?
C27 N5 N6 C34 174.9(6) . . . . ?
C27 N5 N6 Ni3 -2.2(7) . . . . ?
C39 C45 N7 N8 175.7(6) . . . . ?
C39 C45 N7 Ni4 -0.5(10) . . . . ?
O6 C46 N8 N7 0.5(12) . . . . ?
C47A C46 N8 N7 169.9(10) . . . . ?
C47 C46 N8 N7 -171.8(7) . . . . ?
C45 N7 N8 C46 -173.5(7) . . . . ?
Ni4 N7 N8 C46 3.4(8) . . . . ?
N1 C1 O1 Ni1 -2.2(8) . . . . ?
C2 C1 O1 Ni1 174.6(5) . . . . ?
C13 C14 O2 Ni1 -149.5(4) . . . . ?
C9 C14 O2 Ni1 36.4(8) . . . . ?
C13 C14 O2 Ni2 -31.7(7) . . . . ?
C9 C14 O2 Ni2 154.2(5) . . . . ?
C13 C14 O2 Ni3 86.5(6) . . . . ?
C9 C14 O2 Ni3 -87.6(6) . . . . ?
N4 C20 O3 Ni2 -2.1(9) . . . . ?
C26 C20 O3 Ni2 178.5(6) . . . . ?
N5 C27 O4 Ni3 3.2(9) . . . . ?
C28 C27 O4 Ni3 -175.0(6) . . . . ?
C35 C40 O5 Ni3 33.2(7) . . . . ?
C39 C40 O5 Ni3 -152.0(4) . . . . ?
C35 C40 O5 Ni4 148.6(4) . . . . ?
C39 C40 O5 Ni4 -36.6(7) . . . . ?
C35 C40 O5 Ni1 -90.6(6) . . . . ?
C39 C40 O5 Ni1 84.2(5) . . . . ?
N8 C46 O6 Ni4 -3.9(11) . . . . ?
C47A C46 O6 Ni4 -175.2(7) . . . . ?
C47 C46 O6 Ni4 166.5(8) . . . . ?
O10 C55 O9 Ni1 6.9(13) . . . . ?
C56 C55 O9 Ni1 -177.9(7) . . . . ?
O9 C55 O10 Ni2 -6.9(13) . . . . ?
C56 C55 O10 Ni2 177.8(7) . . . . ?
O12 C57 O11 Ni4 6.4(12) . . . . ?
C58 C57 O11 Ni4 -174.6(6) . . . . ?
O11 C57 O12 Ni3 -7.3(11) . . . . ?
C58 C57 O12 Ni3 173.6(5) . . . . ?
