#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:39:46 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302670 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719200.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_7719200
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            'C68 H74 N10 Ni4 O22'
_chemical_formula_weight         1618.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 95.152(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2507(3)
_cell_length_b                   20.1882(6)
_cell_length_c                   24.4606(5)
_cell_measurement_reflns_used    12566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2040
_cell_measurement_theta_min      2.2450
_cell_volume                     7992.4(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0410
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38233
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17828
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         14073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1687P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9835
_reflns_number_total             14073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00811e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7719198--7719200.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719200
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.7676(3) 0.8431(4) 0.7545(2) 0.0547(15) Uani 1 1 d . . . . .
C2 C 0.8520(3) 0.8602(4) 0.7787(3) 0.0701(19) Uani 1 1 d . . . . .
C3 C 0.9103(6) 0.8099(6) 0.7818(6) 0.182(7) Uani 1 1 d . . . . .
H3 H 0.897570 0.767485 0.768953 0.218 Uiso 1 1 calc R U . . .
C4 C 0.9888(6) 0.8262(9) 0.8052(7) 0.202(8) Uani 1 1 d . . . . .
H4 H 1.028908 0.793213 0.807918 0.242 Uiso 1 1 calc R U . . .
C5 C 1.0103(6) 0.8882(9) 0.8245(6) 0.171(6) Uani 1 1 d . . . . .
H5 H 1.063454 0.896691 0.840199 0.205 Uiso 1 1 calc R U . . .
C6 C 0.9542(5) 0.9353(6) 0.8203(4) 0.116(3) Uani 1 1 d . . . . .
H6 H 0.967881 0.977920 0.832469 0.140 Uiso 1 1 calc R U . . .
C7 C 0.8734(4) 0.9213(5) 0.7975(3) 0.089(3) Uani 1 1 d . . . . .
H7 H 0.834011 0.954796 0.795364 0.107 Uiso 1 1 calc R U . . .
C8 C 0.5765(3) 0.9168(3) 0.7265(2) 0.0526(14) Uani 1 1 d . . . . .
H8 H 0.590060 0.958946 0.739861 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4915(3) 0.9030(3) 0.7095(2) 0.0471(13) Uani 1 1 d . . . . .
C10 C 0.4352(3) 0.9494(3) 0.7265(2) 0.0512(13) Uani 1 1 d . . . . .
H10 H 0.455432 0.986524 0.745845 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3497(3) 0.9420(3) 0.7157(2) 0.0484(13) Uani 1 1 d . . . . .
C12 C 0.3224(3) 0.8873(3) 0.6864(2) 0.0491(13) Uani 1 1 d . . . . .
H12 H 0.265841 0.882108 0.677984 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3755(3) 0.8385(3) 0.66852(19) 0.0424(12) Uani 1 1 d . . . . .
C14 C 0.4632(3) 0.8456(3) 0.68016(19) 0.0411(11) Uani 1 1 d . . . . .
C15 C 0.2890(3) 0.9932(3) 0.7346(3) 0.0605(16) Uani 1 1 d . . . . .
C16 C 0.3319(4) 1.0459(4) 0.7723(3) 0.096(3) Uani 1 1 d . . . . .
H16A H 0.353896 1.025512 0.805959 0.143 Uiso 1 1 calc R U . . .
H16B H 0.292639 1.079320 0.780116 0.143 Uiso 1 1 calc R U . . .
H16C H 0.375999 1.065729 0.754440 0.143 Uiso 1 1 calc R U . . .
C17 C 0.2461(5) 1.0275(4) 0.6832(3) 0.095(3) Uani 1 1 d . . . . .
H17A H 0.283371 1.058888 0.669168 0.142 Uiso 1 1 calc R U . . .
H17B H 0.197526 1.050121 0.692834 0.142 Uiso 1 1 calc R U . . .
H17C H 0.230885 0.994867 0.655573 0.142 Uiso 1 1 calc R U . . .
C18 C 0.2221(5) 0.9562(5) 0.7645(4) 0.097(3) Uani 1 1 d . . . . .
H18A H 0.190466 0.927976 0.738921 0.146 Uiso 1 1 calc R U . . .
H18B H 0.186061 0.987835 0.779380 0.146 Uiso 1 1 calc R U . . .
H18C H 0.248357 0.929789 0.793736 0.146 Uiso 1 1 calc R U . . .
C19 C 0.3358(3) 0.7815(3) 0.6421(2) 0.0503(14) Uani 1 1 d . . . . .
H19 H 0.280138 0.785043 0.629746 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3637(3) 0.6152(3) 0.6137(2) 0.0543(14) Uani 1 1 d . . . . .
C21 C 0.3162(4) 0.5577(3) 0.5887(2) 0.0598(15) Uani 1 1 d . . . . .
C22 C 0.2328(4) 0.5575(4) 0.5791(3) 0.087(2) Uani 1 1 d . . . . .
H22 H 0.202446 0.594283 0.588190 0.105 Uiso 1 1 calc R U . . .
C23 C 0.1926(6) 0.5022(5) 0.5556(4) 0.116(3) Uani 1 1 d . . . . .
H23 H 0.135189 0.501308 0.550095 0.139 Uiso 1 1 calc R U . . .
C24 C 0.2389(7) 0.4483(5) 0.5403(4) 0.107(3) Uani 1 1 d . . . . .
H24 H 0.211734 0.412264 0.523193 0.129 Uiso 1 1 calc R U . . .
C25 C 0.3213(6) 0.4470(4) 0.5495(3) 0.091(2) Uani 1 1 d . . . . .
H25 H 0.351625 0.410425 0.539678 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3608(5) 0.5031(4) 0.5746(3) 0.080(2) Uani 1 1 d . . . . .
H26 H 0.418011 0.503235 0.581723 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7423(4) 0.5756(4) 0.6009(2) 0.0656(18) Uani 1 1 d . . . . .
C28 C 0.7621(5) 0.5037(4) 0.5984(3) 0.086(2) Uani 1 1 d . . . . .
C29 C 0.7051(6) 0.4613(4) 0.5742(4) 0.099(3) Uani 1 1 d . . . . .
H29 H 0.654140 0.477480 0.559777 0.119 Uiso 1 1 calc R U . . .
C30 C 0.7221(8) 0.3929(5) 0.5708(5) 0.138(4) Uani 1 1 d . . . . .
H30 H 0.683459 0.364670 0.552751 0.165 Uiso 1 1 calc R U . . .
C31 C 0.7928(10) 0.3690(6) 0.5933(6) 0.178(7) Uani 1 1 d . . . . .
H31 H 0.804123 0.323960 0.590812 0.213 Uiso 1 1 calc R U . . .
C32 C 0.8514(9) 0.4117(7) 0.6211(6) 0.173(6) Uani 1 1 d . . . . .
H32 H 0.900051 0.394559 0.638536 0.208 Uiso 1 1 calc R U . . .
C33 C 0.8363(7) 0.4795(5) 0.6224(4) 0.138(4) Uani 1 1 d . . . . .
H33 H 0.875613 0.508145 0.639279 0.166 Uiso 1 1 calc R U . . .
C34 C 0.8302(4) 0.7303(4) 0.6292(2) 0.0661(18) Uani 1 1 d . . . . .
H34 H 0.884135 0.716949 0.639337 0.079 Uiso 1 1 calc R U . . .
C35 C 0.8144(3) 0.8008(3) 0.6262(2) 0.0568(16) Uani 1 1 d . . . . .
C36 C 0.8861(3) 0.8428(4) 0.6298(3) 0.0699(19) Uani 1 1 d . . . . .
H36 H 0.937824 0.823050 0.635933 0.084 Uiso 1 1 calc R U . . .
C37 C 0.8824(3) 0.9093(4) 0.6248(3) 0.071(2) Uani 1 1 d . . . . .
C38 C 0.8039(4) 0.9375(4) 0.6146(2) 0.0671(18) Uani 1 1 d . . . . .
H38 H 0.799886 0.983125 0.609703 0.081 Uiso 1 1 calc R U . . .
C39 C 0.7313(3) 0.9003(3) 0.6115(2) 0.0526(14) Uani 1 1 d . . . . .
C40 C 0.7371(3) 0.8315(3) 0.6190(2) 0.0457(13) Uani 1 1 d . . . . .
C41 C 0.9601(4) 0.9536(6) 0.6285(4) 0.110(3) Uani 1 1 d . . . . .
C42 C 1.0364(6) 0.9098(8) 0.6484(8) 0.236(9) Uani 1 1 d . . . . .
H42A H 1.023451 0.883536 0.679188 0.353 Uiso 1 1 calc R U . . .
H42B H 1.082843 0.937744 0.659036 0.353 Uiso 1 1 calc R U . . .
H42C H 1.049647 0.881134 0.619082 0.353 Uiso 1 1 calc R U . . .
C43 C 0.9730(7) 0.9818(10) 0.5757(5) 0.246(11) Uani 1 1 d . . . . .
H43A H 0.951479 0.952283 0.547114 0.369 Uiso 1 1 calc R U . . .
H43B H 1.031092 0.988217 0.573145 0.369 Uiso 1 1 calc R U . . .
H43C H 0.945083 1.023660 0.571617 0.369 Uiso 1 1 calc R U . . .
C44 C 0.9610(9) 1.0003(9) 0.6738(6) 0.216(9) Uani 1 1 d . . . . .
H44A H 0.917962 0.989045 0.696637 0.324 Uiso 1 1 calc R U . . .
H44B H 0.952050 1.044276 0.659671 0.324 Uiso 1 1 calc R U . . .
H44C H 1.013518 0.998214 0.695088 0.324 Uiso 1 1 calc R U . . .
C45 C 0.6545(3) 0.9366(3) 0.5979(2) 0.0523(13) Uani 1 1 d . . . . .
H45 H 0.656720 0.982607 0.597250 0.063 Uiso 1 1 calc R U . . .
C46 C 0.4469(3) 0.9151(3) 0.5564(2) 0.0456(12) Uani 1 1 d . . . . .
C47 C 0.3682(3) 0.9532(3) 0.5457(2) 0.0479(13) Uani 1 1 d . . . . .
C48 C 0.3648(3) 1.0217(3) 0.5419(2) 0.0548(14) Uani 1 1 d . . . . .
H48 H 0.413136 1.046634 0.545608 0.066 Uiso 1 1 calc R U . . .
C49 C 0.2904(4) 1.0521(4) 0.5327(3) 0.0688(17) Uani 1 1 d . . . . .
H49 H 0.288048 1.098059 0.530466 0.083 Uiso 1 1 calc R U . . .
C50 C 0.2172(4) 1.0154(4) 0.5265(3) 0.0725(18) Uani 1 1 d . . . . .
H50 H 0.166611 1.036839 0.520064 0.087 Uiso 1 1 calc R U . . .
C51 C 0.2201(4) 0.9482(4) 0.5299(3) 0.075(2) Uani 1 1 d . . . . .
H51 H 0.171469 0.923737 0.526093 0.090 Uiso 1 1 calc R U . . .
C52 C 0.2942(3) 0.9167(4) 0.5389(3) 0.0649(16) Uani 1 1 d . . . . .
H52 H 0.295877 0.870729 0.540589 0.078 Uiso 1 1 calc R U . . .
C53 C 0.6418(4) 0.6327(4) 0.7066(3) 0.0719(19) Uani 1 1 d . . . . .
H53A H 0.701035 0.633130 0.712230 0.108 Uiso 1 1 calc R U . . .
H53B H 0.623818 0.592099 0.688909 0.108 Uiso 1 1 calc R U . . .
H53C H 0.619068 0.635987 0.741404 0.108 Uiso 1 1 calc R U . . .
C54 C 0.4866(4) 0.6858(3) 0.5302(2) 0.0639(17) Uani 1 1 d . . . . .
H54A H 0.489671 0.638352 0.532258 0.096 Uiso 1 1 calc R U . . .
H54B H 0.510246 0.700701 0.497790 0.096 Uiso 1 1 calc R U . . .
H54C H 0.429829 0.699412 0.528701 0.096 Uiso 1 1 calc R U . . .
C55 C 0.5111(3) 0.7222(3) 0.7753(2) 0.0510(13) Uani 1 1 d . . . . .
C56 C 0.4829(4) 0.7154(3) 0.8312(2) 0.0584(15) Uani 1 1 d . . . . .
C57 C 0.5200(6) 0.7493(6) 0.8737(3) 0.146(5) Uani 1 1 d . . . . .
H57 H 0.566695 0.774203 0.868140 0.175 Uiso 1 1 calc R U . . .
C58 C 0.4916(8) 0.7487(8) 0.9258(3) 0.210(9) Uani 1 1 d . . . . .
H58 H 0.517047 0.774170 0.954209 0.252 Uiso 1 1 calc R U . . .
C59 C 0.4247(5) 0.7093(5) 0.9339(3) 0.093(3) Uani 1 1 d . . . . .
C60 C 0.3889(4) 0.6717(4) 0.8924(3) 0.0675(18) Uani 1 1 d . . . . .
H60 H 0.345636 0.643267 0.898544 0.081 Uiso 1 1 calc R U . . .
C61 C 0.4166(4) 0.6759(3) 0.8418(2) 0.0619(16) Uani 1 1 d . . . . .
H61 H 0.390209 0.651246 0.813239 0.074 Uiso 1 1 calc R U . . .
C62 C 0.6461(3) 0.7618(3) 0.4883(2) 0.0490(13) Uani 1 1 d . . . . .
C63 C 0.6628(3) 0.7635(3) 0.4285(2) 0.0557(15) Uani 1 1 d . . . . .
C64 C 0.6180(4) 0.8059(3) 0.3927(3) 0.0682(18) Uani 1 1 d . . . . .
H64 H 0.578699 0.833853 0.405744 0.082 Uiso 1 1 calc R U . . .
C65 C 0.6316(6) 0.8068(4) 0.3373(3) 0.084(2) Uani 1 1 d . . . . .
H65 H 0.602725 0.835806 0.313003 0.101 Uiso 1 1 calc R U . . .
C66 C 0.6884(5) 0.7640(4) 0.3198(3) 0.079(2) Uani 1 1 d . . . . .
C67 C 0.7313(5) 0.7220(4) 0.3535(3) 0.083(2) Uani 1 1 d . . . . .
H67 H 0.769368 0.693686 0.339616 0.099 Uiso 1 1 calc R U . . .
C68 C 0.7199(4) 0.7200(4) 0.4089(3) 0.0739(19) Uani 1 1 d . . . . .
H68 H 0.749518 0.690524 0.432313 0.089 Uiso 1 1 calc R U . . .
N1 N 0.7155(2) 0.8931(3) 0.7459(2) 0.0604(13) Uani 1 1 d . . . . .
N2 N 0.6350(2) 0.8743(2) 0.72434(18) 0.0486(11) Uani 1 1 d . . . . .
N3 N 0.3724(3) 0.7261(2) 0.63437(18) 0.0482(11) Uani 1 1 d . . . . .
N4 N 0.3252(3) 0.6742(3) 0.6117(2) 0.0555(12) Uani 1 1 d . . . . .
N5 N 0.8015(3) 0.6197(3) 0.6180(2) 0.0669(14) Uani 1 1 d . . . . .
N6 N 0.7760(3) 0.6848(3) 0.6189(2) 0.0568(13) Uani 1 1 d . . . . .
N7 N 0.5840(2) 0.9085(2) 0.58674(16) 0.0451(10) Uani 1 1 d . . . . .
N8 N 0.5149(2) 0.9490(2) 0.57515(18) 0.0491(11) Uani 1 1 d . . . . .
N9 N 0.3934(5) 0.7063(5) 0.9878(3) 0.123(3) Uani 1 1 d . . . . .
N10 N 0.6957(8) 0.7634(5) 0.2593(4) 0.132(4) Uani 1 1 d . . . . .
Ni1 Ni 0.62790(4) 0.77896(4) 0.70332(3) 0.0444(2) Uani 1 1 d . . . . .
Ni2 Ni 0.49036(4) 0.70011(4) 0.65523(3) 0.0442(2) Uani 1 1 d . . . . .
Ni3 Ni 0.65510(4) 0.69508(4) 0.59620(3) 0.0473(2) Uani 1 1 d . . . . .
Ni4 Ni 0.55665(4) 0.81263(3) 0.57871(3) 0.0402(2) Uani 1 1 d . . . . .
O1 O 0.7463(2) 0.7848(2) 0.74309(17) 0.0619(11) Uani 1 1 d . . . . .
O2 O 0.51534(19) 0.80193(17) 0.66122(14) 0.0406(8) Uani 1 1 d . . . . .
O3 O 0.4365(2) 0.6088(2) 0.63455(16) 0.0575(10) Uani 1 1 d . . . . .
O4 O 0.6701(3) 0.5943(2) 0.58583(17) 0.0677(11) Uani 1 1 d . . . . .
O5 O 0.66780(19) 0.79225(18) 0.62182(14) 0.0427(8) Uani 1 1 d . . . . .
O6 O 0.4469(2) 0.85396(19) 0.54972(15) 0.0486(9) Uani 1 1 d . . . . .
O7 O 0.6147(2) 0.68671(18) 0.67333(14) 0.0461(9) Uani 1 1 d . . . . .
O8 O 0.5323(2) 0.71456(18) 0.57869(14) 0.0433(8) Uani 1 1 d . . . . .
O9 O 0.5763(2) 0.7563(2) 0.77279(15) 0.0613(11) Uani 1 1 d . . . . .
O10 O 0.4690(2) 0.6945(2) 0.73604(15) 0.0547(10) Uani 1 1 d . . . . .
O11 O 0.6783(2) 0.7145(2) 0.51674(15) 0.0564(10) Uani 1 1 d . . . . .
O12 O 0.6009(2) 0.80835(18) 0.50424(15) 0.0503(9) Uani 1 1 d . . . . .
O13 O 0.3423(4) 0.6690(3) 0.9974(2) 0.113(2) Uani 1 1 d . . . . .
O14 O 0.4159(7) 0.7501(7) 1.0196(3) 0.267(8) Uani 1 1 d . . . . .
O15 O 0.6506(10) 0.7916(6) 0.2292(3) 0.233(7) Uani 1 1 d . . . . .
O16 O 0.7574(10) 0.7357(8) 0.2468(4) 0.294(9) Uani 1 1 d . . . . .
OW1 O 0.9764(5) 0.6048(3) 0.64265(12) 0.247(6) Uani 1 1 d G . . . .
HW1A H 1.009050 0.620116 0.668689 0.371 Uiso 1 1 d G U . . .
HW1B H 0.927012 0.615126 0.647837 0.371 Uiso 1 1 d G U . . .
OW2 O 0.55461(16) 0.78550(17) 0.12551(11) 0.264(7) Uani 1 1 d G . . . .
HW2A H 0.566288 0.791807 0.159679 0.395 Uiso 1 1 d G U . . .
HW2B H 0.598750 0.785911 0.109320 0.395 Uiso 1 1 d G U . . .
OW3 O 0.72572(16) 1.03025(17) 0.72838(12) 0.125(2) Uani 1 1 d G . . . .
HW3A H 0.721036 1.064670 0.747899 0.188 Uiso 1 1 d G U . . .
HW3B H 0.729644 1.041598 0.695260 0.188 Uiso 1 1 d G U . . .
OW4 O 0.54546(16) 1.07694(14) 0.61795(13) 0.184(4) Uani 1 1 d G . . . .
HW4A H 0.501859 1.092208 0.630034 0.276 Uiso 1 1 d G U . . .
HW4B H 0.573280 1.055789 0.643356 0.276 Uiso 1 1 d G U . . .
OW5 O 0.68253(19) 0.75961(18) 0.03669(10) 0.0595(11) Uani 1 1 d G . . . .
HW5A H 0.722634 0.779631 0.023913 0.089 Uiso 1 1 d G U . . .
HW5B H 0.666543 0.781520 0.063462 0.089 Uiso 1 1 d G U . . .
OW6 O 0.56634(18) 1.10527(16) 0.74205(13) 0.0931(18) Uani 1 1 d G . . . .
HW6A H 0.593453 1.141277 0.742146 0.140 Uiso 1 1 d G U . . .
HW6B H 0.548205 1.095665 0.709345 0.140 Uiso 1 1 d G U . . .
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 121.5(5) . . ?
O1 C1 C2 122.4(6) . . ?
N1 C1 C2 116.1(6) . . ?
C7 C2 C3 119.6(7) . . ?
C7 C2 C1 123.4(6) . . ?
C3 C2 C1 117.0(8) . . ?
C2 C3 C4 116.6(11) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
C5 C4 C3 123.6(11) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C6 C5 C4 118.7(9) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 120.0(10) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 121.5(8) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
N2 C8 C9 123.7(5) . . ?
N2 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C10 C9 C14 120.5(4) . . ?
C10 C9 C8 114.9(5) . . ?
C14 C9 C8 124.5(5) . . ?
C11 C10 C9 122.5(5) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 117.0(5) . . ?
C12 C11 C15 121.0(4) . . ?
C10 C11 C15 121.9(5) . . ?
C11 C12 C13 123.3(4) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 C19 115.8(4) . . ?
C14 C13 C19 124.4(5) . . ?
O2 C14 C9 121.9(4) . . ?
O2 C14 C13 121.0(4) . . ?
C9 C14 C13 117.0(4) . . ?
C11 C15 C16 112.3(5) . . ?
C11 C15 C17 108.3(5) . . ?
C16 C15 C17 109.0(7) . . ?
C11 C15 C18 108.3(6) . . ?
C16 C15 C18 110.4(6) . . ?
C17 C15 C18 108.4(6) . . ?
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 124.3(5) . . ?
N3 C19 H19 117.9 . . ?
C13 C19 H19 117.9 . . ?
O3 C20 N4 121.8(5) . . ?
O3 C20 C21 121.3(6) . . ?
N4 C20 C21 116.9(5) . . ?
C22 C21 C26 119.6(6) . . ?
C22 C21 C20 123.1(7) . . ?
C26 C21 C20 117.3(6) . . ?
C21 C22 C23 120.0(9) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.5(9) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 121.8(8) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 117.7(9) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C21 C26 C25 121.3(8) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
O4 C27 N5 120.9(6) . . ?
O4 C27 C28 118.7(7) . . ?
N5 C27 C28 120.4(6) . . ?
C29 C28 C33 119.9(9) . . ?
C29 C28 C27 119.4(7) . . ?
C33 C28 C27 120.7(9) . . ?
C28 C29 C30 120.8(9) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.1(11) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0(10) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.9(10) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C28 C33 C32 119.1(11) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N6 C34 C35 125.5(5) . . ?
N6 C34 H34 117.2 . . ?
C35 C34 H34 117.2 . . ?
C40 C35 C36 117.4(6) . . ?
C40 C35 C34 126.5(6) . . ?
C36 C35 C34 116.0(6) . . ?
C37 C36 C35 123.5(6) . . ?
C37 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C36 C37 C38 117.0(6) . . ?
C36 C37 C41 122.8(7) . . ?
C38 C37 C41 120.1(8) . . ?
C39 C38 C37 122.9(7) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C38 C39 C40 118.7(6) . . ?
C38 C39 C45 116.4(6) . . ?
C40 C39 C45 124.9(5) . . ?
O5 C40 C35 117.8(5) . . ?
O5 C40 C39 121.9(5) . . ?
C35 C40 C39 120.3(5) . . ?
C43 C41 C44 115.8(13) . . ?
C43 C41 C37 111.1(7) . . ?
C44 C41 C37 111.8(7) . . ?
C43 C41 C42 109.0(11) . . ?
C44 C41 C42 100.1(11) . . ?
C37 C41 C42 108.1(9) . . ?
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 123.7(6) . . ?
N7 C45 H45 118.2 . . ?
C39 C45 H45 118.2 . . ?
O6 C46 N8 122.6(5) . . ?
O6 C46 C47 119.8(5) . . ?
N8 C46 C47 117.5(5) . . ?
C48 C47 C52 119.0(5) . . ?
C48 C47 C46 123.5(5) . . ?
C52 C47 C46 117.4(5) . . ?
C49 C48 C47 119.4(6) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.0(7) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C51 C50 C49 119.8(6) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.1(7) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.6(7) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O10 C55 O9 127.1(5) . . ?
O10 C55 C56 118.0(5) . . ?
O9 C55 C56 115.0(5) . . ?
C57 C56 C61 117.0(6) . . ?
C57 C56 C55 120.7(5) . . ?
C61 C56 C55 122.3(5) . . ?
C56 C57 C58 122.8(6) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 H57 118.6 . . ?
C59 C58 C57 117.8(7) . . ?
C59 C58 H58 121.1 . . ?
C57 C58 H58 121.1 . . ?
C60 C59 C58 120.6(6) . . ?
C60 C59 N9 119.6(6) . . ?
C58 C59 N9 119.8(6) . . ?
C59 C60 C61 119.5(6) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C56 122.3(6) . . ?
C60 C61 H61 118.9 . . ?
C56 C61 H61 118.9 . . ?
O11 C62 O12 127.5(5) . . ?
O11 C62 C63 116.6(5) . . ?
O12 C62 C63 115.9(5) . . ?
C64 C63 C68 120.1(6) . . ?
C64 C63 C62 119.8(5) . . ?
C68 C63 C62 120.1(6) . . ?
C63 C64 C65 120.3(6) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 117.9(7) . . ?
C66 C65 H65 121.1 . . ?
C64 C65 H65 121.1 . . ?
C67 C66 C65 122.7(6) . . ?
C67 C66 N10 121.6(8) . . ?
C65 C66 N10 115.6(8) . . ?
C66 C67 C68 121.0(7) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C63 118.0(7) . . ?
C67 C68 H68 121.0 . . ?
C63 C68 H68 121.0 . . ?
C1 N1 N2 114.3(5) . . ?
C8 N2 N1 117.9(5) . . ?
C8 N2 Ni1 129.0(4) . . ?
N1 N2 Ni1 112.6(3) . . ?
C19 N3 N4 117.9(5) . . ?
C19 N3 Ni2 129.2(4) . . ?
N4 N3 Ni2 112.7(4) . . ?
C20 N4 N3 114.6(5) . . ?
C27 N5 N6 115.3(5) . . ?
C34 N6 N5 119.0(5) . . ?
C34 N6 Ni3 128.2(5) . . ?
N5 N6 Ni3 112.5(4) . . ?
C45 N7 N8 118.0(5) . . ?
C45 N7 Ni4 129.6(4) . . ?
N8 N7 Ni4 112.4(3) . . ?
C46 N8 N7 113.1(5) . . ?
O13 N9 O14 121.6(7) . . ?
O13 N9 C59 121.5(6) . . ?
O14 N9 C59 116.3(7) . . ?
O15 N10 O16 124.5(10) . . ?
O15 N10 C66 122.0(11) . . ?
O16 N10 C66 113.2(11) . . ?
N2 Ni1 O7 173.10(16) . . ?
N2 Ni1 O9 91.17(18) . . ?
O7 Ni1 O9 93.38(17) . . ?
N2 Ni1 O2 86.57(15) . . ?
O7 Ni1 O2 88.01(14) . . ?
O9 Ni1 O2 93.11(15) . . ?
N2 Ni1 O1 78.18(17) . . ?
O7 Ni1 O1 106.71(17) . . ?
O9 Ni1 O1 93.22(16) . . ?
O2 Ni1 O1 163.59(17) . . ?
N2 Ni1 O5 95.88(16) . . ?
O7 Ni1 O5 79.03(14) . . ?
O9 Ni1 O5 170.31(15) . . ?
O2 Ni1 O5 80.71(13) . . ?
O1 Ni1 O5 94.73(14) . . ?
N2 Ni1 Ni2 131.17(11) . . ?
O7 Ni1 Ni2 44.77(10) . . ?
O9 Ni1 Ni2 81.59(11) . . ?
O2 Ni1 Ni2 46.20(10) . . ?
O1 Ni1 Ni2 149.99(14) . . ?
O5 Ni1 Ni2 88.76(9) . . ?
N3 Ni2 O10 91.11(17) . . ?
N3 Ni2 O7 172.01(17) . . ?
O10 Ni2 O7 91.91(15) . . ?
N3 Ni2 O8 96.75(16) . . ?
O10 Ni2 O8 169.27(14) . . ?
O7 Ni2 O8 79.37(13) . . ?
N3 Ni2 O3 78.40(17) . . ?
O10 Ni2 O3 94.68(15) . . ?
O7 Ni2 O3 108.70(15) . . ?
O8 Ni2 O3 94.04(15) . . ?
N3 Ni2 O2 86.33(16) . . ?
O10 Ni2 O2 92.04(15) . . ?
O7 Ni2 O2 86.18(14) . . ?
O8 Ni2 O2 81.23(14) . . ?
O3 Ni2 O2 163.41(15) . . ?
N3 Ni2 Ni1 129.91(14) . . ?
O10 Ni2 Ni1 80.20(11) . . ?
O7 Ni2 Ni1 43.65(11) . . ?
O8 Ni2 Ni1 89.15(10) . . ?
O3 Ni2 Ni1 150.96(11) . . ?
O2 Ni2 Ni1 45.40(9) . . ?
N6 Ni3 O8 173.60(18) . . ?
N6 Ni3 O11 91.37(18) . . ?
O8 Ni3 O11 91.34(15) . . ?
N6 Ni3 O7 97.06(17) . . ?
O8 Ni3 O7 79.73(13) . . ?
O11 Ni3 O7 169.97(15) . . ?
N6 Ni3 O5 86.88(19) . . ?
O8 Ni3 O5 87.12(14) . . ?
O11 Ni3 O5 94.83(16) . . ?
O7 Ni3 O5 80.29(14) . . ?
N6 Ni3 O4 79.0(2) . . ?
O8 Ni3 O4 106.72(16) . . ?
O11 Ni3 O4 92.20(17) . . ?
O7 Ni3 O4 94.73(16) . . ?
O5 Ni3 O4 164.34(16) . . ?
N6 Ni3 Ni4 130.24(17) . . ?
O8 Ni3 Ni4 44.66(11) . . ?
O11 Ni3 Ni4 81.25(11) . . ?
O7 Ni3 Ni4 89.14(10) . . ?
O5 Ni3 Ni4 45.51(9) . . ?
O4 Ni3 Ni4 149.88(13) . . ?
N7 Ni4 O8 174.25(16) . . ?
N7 Ni4 O12 92.06(16) . . ?
O8 Ni4 O12 92.50(14) . . ?
N7 Ni4 O6 79.46(16) . . ?
O8 Ni4 O6 103.66(15) . . ?
O12 Ni4 O6 94.31(15) . . ?
N7 Ni4 O5 88.02(16) . . ?
O8 Ni4 O5 88.11(14) . . ?
O12 Ni4 O5 94.97(15) . . ?
O6 Ni4 O5 164.66(15) . . ?
N7 Ni4 O2 95.11(15) . . ?
O8 Ni4 O2 80.06(13) . . ?
O12 Ni4 O2 171.37(14) . . ?
O6 Ni4 O2 91.72(13) . . ?
O5 Ni4 O2 80.51(13) . . ?
N7 Ni4 Ni3 132.19(12) . . ?
O8 Ni4 Ni3 45.29(9) . . ?
O12 Ni4 Ni3 81.97(11) . . ?
O6 Ni4 Ni3 148.05(11) . . ?
O5 Ni4 Ni3 45.92(10) . . ?
O2 Ni4 Ni3 89.65(9) . . ?
C1 O1 Ni1 112.5(4) . . ?
C14 O2 Ni1 122.4(3) . . ?
C14 O2 Ni2 123.2(3) . . ?
Ni1 O2 Ni2 88.39(14) . . ?
C14 O2 Ni4 120.7(3) . . ?
Ni1 O2 Ni4 98.63(13) . . ?
Ni2 O2 Ni4 96.06(13) . . ?
C20 O3 Ni2 111.6(4) . . ?
C27 O4 Ni3 112.1(5) . . ?
C40 O5 Ni4 122.9(3) . . ?
C40 O5 Ni3 126.1(3) . . ?
Ni4 O5 Ni3 88.57(14) . . ?
C40 O5 Ni1 115.4(3) . . ?
Ni4 O5 Ni1 100.11(13) . . ?
Ni3 O5 Ni1 97.56(15) . . ?
C46 O6 Ni4 111.8(3) . . ?
C53 O7 Ni1 119.3(4) . . ?
C53 O7 Ni2 118.6(4) . . ?
Ni1 O7 Ni2 91.58(14) . . ?
C53 O7 Ni3 119.0(4) . . ?
Ni1 O7 Ni3 103.08(16) . . ?
Ni2 O7 Ni3 100.42(15) . . ?
C54 O8 Ni4 118.4(3) . . ?
C54 O8 Ni3 120.6(3) . . ?
Ni4 O8 Ni3 90.05(14) . . ?
C54 O8 Ni2 119.6(3) . . ?
Ni4 O8 Ni2 102.63(15) . . ?
Ni3 O8 Ni2 100.26(14) . . ?
C55 O9 Ni1 125.2(4) . . ?
C55 O10 Ni2 125.9(3) . . ?
C62 O11 Ni3 124.3(3) . . ?
C62 O12 Ni4 124.6(4) . . ?
HW1A OW1 HW1B 109.5 . . ?
HW2A OW2 HW2B 109.5 . . ?
HW3A OW3 HW3B 109.5 . . ?
HW4A OW4 HW4B 109.5 . . ?
HW5A OW5 HW5B 109.5 . . ?
HW6A OW6 HW6B 109.5 . . ?
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 1.252(8) . ?
C1 N1 1.322(8) . ?
C1 C2 1.484(8) . ?
C2 C7 1.351(11) . ?
C2 C3 1.387(12) . ?
C3 C4 1.389(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.316(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.286(7) . ?
C8 C9 1.434(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(7) . ?
C9 C14 1.417(7) . ?
C10 C11 1.399(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(8) . ?
C11 C15 1.528(7) . ?
C12 C13 1.405(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.435(6) . ?
C13 C19 1.444(8) . ?
C14 O2 1.335(6) . ?
C15 C16 1.533(10) . ?
C15 C17 1.546(10) . ?
C15 C18 1.557(9) . ?
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 1.290(7) . ?
C19 H19 0.9300 . ?
C20 O3 1.253(7) . ?
C20 N4 1.344(8) . ?
C20 C21 1.494(8) . ?
C21 C22 1.354(9) . ?
C21 C26 1.380(10) . ?
C22 C23 1.391(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.340(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.415(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O4 1.256(7) . ?
C27 N5 1.349(9) . ?
C27 C28 1.491(10) . ?
C28 C29 1.357(12) . ?
C28 C33 1.382(11) . ?
C29 C30 1.412(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.320(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.414(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(15) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N6 1.282(8) . ?
C34 C35 1.445(10) . ?
C34 H34 0.9300 . ?
C35 C40 1.399(8) . ?
C35 C36 1.437(9) . ?
C36 C37 1.349(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.399(9) . ?
C37 C41 1.544(9) . ?
C38 C39 1.394(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.404(8) . ?
C39 C45 1.459(8) . ?
C40 O5 1.383(6) . ?
C41 C43 1.444(13) . ?
C41 C44 1.454(16) . ?
C41 C42 1.565(16) . ?
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 1.286(6) . ?
C45 H45 0.9300 . ?
C46 O6 1.245(7) . ?
C46 N8 1.345(7) . ?
C46 C47 1.494(7) . ?
C47 C48 1.388(8) . ?
C47 C52 1.407(8) . ?
C48 C49 1.356(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.399(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.358(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.362(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O7 1.408(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O8 1.462(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O10 1.259(7) . ?
C55 O9 1.269(6) . ?
C55 C56 1.488(8) . ?
C56 C57 1.341(10) . ?
C56 C61 1.383(8) . ?
C57 C58 1.395(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.377(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.355(9) . ?
C59 N9 1.457(9) . ?
C60 C61 1.357(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 O11 1.265(7) . ?
C62 O12 1.275(6) . ?
C62 C63 1.513(8) . ?
C63 C64 1.382(9) . ?
C63 C68 1.394(8) . ?
C64 C65 1.393(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.362(10) . ?
C65 H65 0.9300 . ?
C66 C67 1.334(11) . ?
C66 N10 1.497(10) . ?
C67 C68 1.383(10) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
N1 N2 1.417(6) . ?
N2 Ni1 1.993(5) . ?
N3 N4 1.385(6) . ?
N3 Ni2 2.008(4) . ?
N5 N6 1.377(7) . ?
N6 Ni3 2.004(4) . ?
N7 N8 1.399(6) . ?
N7 Ni4 1.991(5) . ?
N9 O13 1.160(7) . ?
N9 O14 1.212(10) . ?
N10 O15 1.142(14) . ?
N10 O16 1.211(14) . ?
Ni1 O7 2.006(4) . ?
Ni1 O9 2.014(4) . ?
Ni1 O2 2.070(3) . ?
Ni1 O1 2.080(4) . ?
Ni1 O5 2.168(3) . ?
Ni1 Ni2 2.9054(9) . ?
Ni2 O10 2.040(4) . ?
Ni2 O7 2.047(3) . ?
Ni2 O8 2.070(3) . ?
Ni2 O3 2.084(4) . ?
Ni2 O2 2.098(4) . ?
Ni3 O8 2.042(3) . ?
Ni3 O11 2.051(4) . ?
Ni3 O7 2.060(4) . ?
Ni3 O5 2.064(4) . ?
Ni3 O4 2.067(4) . ?
Ni3 Ni4 2.8726(9) . ?
Ni4 O8 2.019(4) . ?
Ni4 O12 2.020(4) . ?
Ni4 O6 2.037(3) . ?
Ni4 O5 2.050(3) . ?
Ni4 O2 2.194(3) . ?
OW1 HW1A 0.8496 . ?
OW1 HW1B 0.8500 . ?
OW2 HW2A 0.8499 . ?
OW2 HW2B 0.8500 . ?
OW3 HW3A 0.8504 . ?
OW3 HW3B 0.8498 . ?
OW4 HW4A 0.8497 . ?
OW4 HW4B 0.8501 . ?
OW5 HW5A 0.8500 . ?
OW5 HW5B 0.8500 . ?
OW6 HW6A 0.8499 . ?
OW6 HW6B 0.8499 . ?
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 -171.6(7) . . . . ?
N1 C1 C2 C7 8.0(10) . . . . ?
O1 C1 C2 C3 8.1(12) . . . . ?
N1 C1 C2 C3 -172.4(9) . . . . ?
C7 C2 C3 C4 0.5(19) . . . . ?
C1 C2 C3 C4 -179.2(11) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C3 C2 C7 C6 0.1(14) . . . . ?
C1 C2 C7 C6 179.8(7) . . . . ?
C5 C6 C7 C2 -1.1(15) . . . . ?
N2 C8 C9 C10 165.7(5) . . . . ?
N2 C8 C9 C14 -10.9(9) . . . . ?
C14 C9 C10 C11 -0.3(8) . . . . ?
C8 C9 C10 C11 -177.0(5) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C9 C10 C11 C15 -179.9(5) . . . . ?
C10 C11 C12 C13 1.7(8) . . . . ?
C15 C11 C12 C13 -179.5(5) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C11 C12 C13 C19 175.1(5) . . . . ?
C10 C9 C14 O2 177.0(5) . . . . ?
C8 C9 C14 O2 -6.6(8) . . . . ?
C10 C9 C14 C13 1.0(8) . . . . ?
C8 C9 C14 C13 177.4(5) . . . . ?
C12 C13 C14 O2 -176.5(5) . . . . ?
C19 C13 C14 O2 7.7(8) . . . . ?
C12 C13 C14 C9 -0.4(7) . . . . ?
C19 C13 C14 C9 -176.2(5) . . . . ?
C12 C11 C15 C16 173.3(6) . . . . ?
C10 C11 C15 C16 -8.0(9) . . . . ?
C12 C11 C15 C17 -66.3(8) . . . . ?
C10 C11 C15 C17 112.5(7) . . . . ?
C12 C11 C15 C18 51.0(8) . . . . ?
C10 C11 C15 C18 -130.2(6) . . . . ?
C12 C13 C19 N3 -163.4(5) . . . . ?
C14 C13 C19 N3 12.5(9) . . . . ?
O3 C20 C21 C22 161.9(6) . . . . ?
N4 C20 C21 C22 -19.3(9) . . . . ?
O3 C20 C21 C26 -18.9(8) . . . . ?
N4 C20 C21 C26 160.0(6) . . . . ?
C26 C21 C22 C23 0.6(12) . . . . ?
C20 C21 C22 C23 179.8(7) . . . . ?
C21 C22 C23 C24 -2.3(14) . . . . ?
C22 C23 C24 C25 2.6(14) . . . . ?
C23 C24 C25 C26 -1.1(13) . . . . ?
C22 C21 C26 C25 0.9(11) . . . . ?
C20 C21 C26 C25 -178.4(6) . . . . ?
C24 C25 C26 C21 -0.6(12) . . . . ?
O4 C27 C28 C29 7.5(11) . . . . ?
N5 C27 C28 C29 -171.2(7) . . . . ?
O4 C27 C28 C33 -169.6(8) . . . . ?
N5 C27 C28 C33 11.6(12) . . . . ?
C33 C28 C29 C30 -3.3(15) . . . . ?
C27 C28 C29 C30 179.5(9) . . . . ?
C28 C29 C30 C31 2.9(19) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C31 C32 C33 -3(3) . . . . ?
C29 C28 C33 C32 0.4(17) . . . . ?
C27 C28 C33 C32 177.6(11) . . . . ?
C31 C32 C33 C28 3(2) . . . . ?
N6 C34 C35 C40 9.0(10) . . . . ?
N6 C34 C35 C36 -169.3(6) . . . . ?
C40 C35 C36 C37 -2.2(9) . . . . ?
C34 C35 C36 C37 176.3(6) . . . . ?
C35 C36 C37 C38 -1.2(10) . . . . ?
C35 C36 C37 C41 -179.7(6) . . . . ?
C36 C37 C38 C39 2.3(9) . . . . ?
C41 C37 C38 C39 -179.2(6) . . . . ?
C37 C38 C39 C40 0.1(9) . . . . ?
C37 C38 C39 C45 -177.0(5) . . . . ?
C36 C35 C40 O5 -172.7(5) . . . . ?
C34 C35 C40 O5 8.9(8) . . . . ?
C36 C35 C40 C39 4.7(8) . . . . ?
C34 C35 C40 C39 -173.7(5) . . . . ?
C38 C39 C40 O5 173.6(5) . . . . ?
C45 C39 C40 O5 -9.5(8) . . . . ?
C38 C39 C40 C35 -3.7(8) . . . . ?
C45 C39 C40 C35 173.2(5) . . . . ?
C36 C37 C41 C43 110.1(12) . . . . ?
C38 C37 C41 C43 -68.4(13) . . . . ?
C36 C37 C41 C44 -118.8(12) . . . . ?
C38 C37 C41 C44 62.7(13) . . . . ?
C36 C37 C41 C42 -9.6(13) . . . . ?
C38 C37 C41 C42 172.0(10) . . . . ?
C38 C39 C45 N7 170.9(5) . . . . ?
C40 C39 C45 N7 -6.1(9) . . . . ?
O6 C46 C47 C48 -167.3(5) . . . . ?
N8 C46 C47 C48 15.3(8) . . . . ?
O6 C46 C47 C52 12.2(7) . . . . ?
N8 C46 C47 C52 -165.2(5) . . . . ?
C52 C47 C48 C49 1.2(9) . . . . ?
C46 C47 C48 C49 -179.3(5) . . . . ?
C47 C48 C49 C50 -0.6(9) . . . . ?
C48 C49 C50 C51 0.3(11) . . . . ?
C49 C50 C51 C52 -0.5(11) . . . . ?
C50 C51 C52 C47 1.1(11) . . . . ?
C48 C47 C52 C51 -1.4(9) . . . . ?
C46 C47 C52 C51 179.0(6) . . . . ?
O10 C55 C56 C57 -173.1(9) . . . . ?
O9 C55 C56 C57 6.7(11) . . . . ?
O10 C55 C56 C61 5.2(10) . . . . ?
O9 C55 C56 C61 -175.0(6) . . . . ?
C61 C56 C57 C58 -3.8(18) . . . . ?
C55 C56 C57 C58 174.7(12) . . . . ?
C56 C57 C58 C59 3(2) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C57 C58 C59 N9 179.2(13) . . . . ?
C58 C59 C60 C61 -3.6(17) . . . . ?
N9 C59 C60 C61 178.2(8) . . . . ?
C59 C60 C61 C56 2.6(12) . . . . ?
C57 C56 C61 C60 1.0(13) . . . . ?
C55 C56 C61 C60 -177.4(6) . . . . ?
O11 C62 C63 C64 168.1(6) . . . . ?
O12 C62 C63 C64 -11.8(8) . . . . ?
O11 C62 C63 C68 -8.4(8) . . . . ?
O12 C62 C63 C68 171.7(6) . . . . ?
C68 C63 C64 C65 -2.1(11) . . . . ?
C62 C63 C64 C65 -178.5(6) . . . . ?
C63 C64 C65 C66 1.5(11) . . . . ?
C64 C65 C66 C67 -0.4(13) . . . . ?
C64 C65 C66 N10 175.5(7) . . . . ?
C65 C66 C67 C68 0.0(13) . . . . ?
N10 C66 C67 C68 -175.7(8) . . . . ?
C66 C67 C68 C63 -0.5(12) . . . . ?
C64 C63 C68 C67 1.5(10) . . . . ?
C62 C63 C68 C67 178.0(6) . . . . ?
O1 C1 N1 N2 1.4(8) . . . . ?
C2 C1 N1 N2 -178.1(5) . . . . ?
C9 C8 N2 N1 -175.9(5) . . . . ?
C9 C8 N2 Ni1 -4.7(8) . . . . ?
C1 N1 N2 C8 164.5(5) . . . . ?
C1 N1 N2 Ni1 -8.1(6) . . . . ?
C13 C19 N3 N4 175.7(5) . . . . ?
C13 C19 N3 Ni2 0.2(8) . . . . ?
O3 C20 N4 N3 0.1(8) . . . . ?
C21 C20 N4 N3 -178.7(4) . . . . ?
C19 N3 N4 C20 -169.0(5) . . . . ?
Ni2 N3 N4 C20 7.2(6) . . . . ?
O4 C27 N5 N6 1.7(9) . . . . ?
C28 C27 N5 N6 -179.6(5) . . . . ?
C35 C34 N6 N5 173.5(5) . . . . ?
C35 C34 N6 Ni3 -0.1(9) . . . . ?
C27 N5 N6 C34 -172.8(5) . . . . ?
C27 N5 N6 Ni3 1.7(7) . . . . ?
C39 C45 N7 N8 179.1(5) . . . . ?
C39 C45 N7 Ni4 -5.0(8) . . . . ?
O6 C46 N8 N7 -0.7(7) . . . . ?
C47 C46 N8 N7 176.6(4) . . . . ?
C45 N7 N8 C46 170.9(4) . . . . ?
Ni4 N7 N8 C46 -5.7(5) . . . . ?
C60 C59 N9 O13 5.7(16) . . . . ?
C58 C59 N9 O13 -172.5(14) . . . . ?
C60 C59 N9 O14 -165.4(12) . . . . ?
C58 C59 N9 O14 16.4(19) . . . . ?
C67 C66 N10 O15 167.7(14) . . . . ?
C65 C66 N10 O15 -8.2(17) . . . . ?
C67 C66 N10 O16 -18.5(15) . . . . ?
C65 C66 N10 O16 165.6(12) . . . . ?
N1 C1 O1 Ni1 5.8(7) . . . . ?
C2 C1 O1 Ni1 -174.8(4) . . . . ?
C9 C14 O2 Ni1 35.5(6) . . . . ?
C13 C14 O2 Ni1 -148.6(4) . . . . ?
C9 C14 O2 Ni2 147.5(4) . . . . ?
C13 C14 O2 Ni2 -36.6(6) . . . . ?
C9 C14 O2 Ni4 -90.2(5) . . . . ?
C13 C14 O2 Ni4 85.7(5) . . . . ?
N4 C20 O3 Ni2 -7.1(6) . . . . ?
C21 C20 O3 Ni2 171.7(4) . . . . ?
N5 C27 O4 Ni3 -4.0(7) . . . . ?
C28 C27 O4 Ni3 177.3(5) . . . . ?
C35 C40 O5 Ni4 -149.7(4) . . . . ?
C39 C40 O5 Ni4 33.0(6) . . . . ?
C35 C40 O5 Ni3 -34.0(6) . . . . ?
C39 C40 O5 Ni3 148.7(4) . . . . ?
C35 C40 O5 Ni1 87.7(5) . . . . ?
C39 C40 O5 Ni1 -89.6(5) . . . . ?
N8 C46 O6 Ni4 6.6(6) . . . . ?
C47 C46 O6 Ni4 -170.7(3) . . . . ?
O10 C55 O9 Ni1 3.0(9) . . . . ?
C56 C55 O9 Ni1 -176.8(4) . . . . ?
O9 C55 O10 Ni2 -3.3(9) . . . . ?
C56 C55 O10 Ni2 176.5(4) . . . . ?
O12 C62 O11 Ni3 6.8(8) . . . . ?
C63 C62 O11 Ni3 -173.1(3) . . . . ?
O11 C62 O12 Ni4 -7.9(8) . . . . ?
C63 C62 O12 Ni4 172.0(3) . . . . ?
