#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:39:46 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302670 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719199.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_7719199
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 N8 Ni4 O18'
_chemical_formula_weight         1526.19
_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                 90.112(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7450(6)
_cell_length_b                   20.8017(11)
_cell_length_c                   23.2854(11)
_cell_measurement_reflns_used    12946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.1240
_cell_volume                     7626.5(6)
_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 0.985
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.958
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62489
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         16402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1494P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10560
_reflns_number_total             16402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00811e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7719198--7719200.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719199
_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 0.3610(3) 0.6083(3) 0.38035(19) 0.0423(11) Uani 1 1 d . . . . .
C2 C 0.3155(4) 0.5527(3) 0.4057(2) 0.0478(12) Uani 1 1 d . . . . .
C3 C 0.3605(4) 0.4976(3) 0.4192(2) 0.0611(15) Uani 1 1 d . . . . .
H3 H 0.418625 0.495608 0.412587 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3185(5) 0.4457(3) 0.4426(3) 0.0736(19) Uani 1 1 d . . . . .
H4 H 0.349299 0.409139 0.452362 0.088 Uiso 1 1 calc R U . . .
C5 C 0.2341(5) 0.4465(4) 0.4517(3) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.206869 0.410446 0.466521 0.094 Uiso 1 1 calc R U . . .
C6 C 0.1884(4) 0.5010(3) 0.4390(3) 0.0711(18) Uani 1 1 d . . . . .
H6 H 0.130481 0.502304 0.446484 0.085 Uiso 1 1 calc R U . . .
C7 C 0.2279(4) 0.5537(3) 0.4152(2) 0.0597(15) Uani 1 1 d . . . . .
H7 H 0.196283 0.589862 0.405452 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3338(3) 0.7694(2) 0.3477(2) 0.0388(10) Uani 1 1 d . . . . .
H8 H 0.277310 0.773493 0.358662 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3750(3) 0.8248(2) 0.32192(18) 0.0350(10) Uani 1 1 d . . . . .
C10 C 0.3209(3) 0.8753(2) 0.30535(19) 0.0390(10) Uani 1 1 d . . . . .
H10 H 0.263288 0.871402 0.313339 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3485(3) 0.9305(2) 0.27778(18) 0.0352(10) Uani 1 1 d . . . . .
C12 C 0.4347(3) 0.9330(3) 0.26550(19) 0.0407(11) Uani 1 1 d . . . . .
H12 H 0.455582 0.968958 0.246541 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4915(3) 0.8841(2) 0.28017(19) 0.0372(10) Uani 1 1 d . . . . .
C14 C 0.4635(2) 0.8301(2) 0.31040(17) 0.0326(9) Uani 1 1 d . . . . .
C15 C 0.2862(3) 0.9843(3) 0.2642(2) 0.0458(12) Uani 1 1 d . . . . .
C16 C 0.2107(4) 0.9577(3) 0.2305(3) 0.0669(17) Uani 1 1 d . . . . .
H16A H 0.230125 0.940551 0.194572 0.100 Uiso 1 1 calc R U . . .
H16B H 0.170640 0.991627 0.223352 0.100 Uiso 1 1 calc R U . . .
H16C H 0.183817 0.924323 0.252320 0.100 Uiso 1 1 calc R U . . .
C17 C 0.2538(4) 1.0134(3) 0.3212(3) 0.0702(17) Uani 1 1 d . . . . .
H17A H 0.238814 0.979421 0.347113 0.105 Uiso 1 1 calc R U . . .
H17B H 0.204802 1.039613 0.313718 0.105 Uiso 1 1 calc R U . . .
H17C H 0.297693 1.039331 0.338076 0.105 Uiso 1 1 calc R U . . .
C18 C 0.3291(4) 1.0389(3) 0.2287(3) 0.0669(17) Uani 1 1 d . . . . .
H18A H 0.377926 1.054555 0.249094 0.100 Uiso 1 1 calc R U . . .
H18B H 0.289377 1.073383 0.223196 0.100 Uiso 1 1 calc R U . . .
H18C H 0.346274 1.022337 0.192077 0.100 Uiso 1 1 calc R U . . .
C19 C 0.5793(3) 0.8950(3) 0.2624(2) 0.0447(12) Uani 1 1 d . . . . .
H19 H 0.592945 0.935134 0.247465 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7697(3) 0.8189(4) 0.2401(2) 0.0571(16) Uani 1 1 d . . . . .
C21 C 0.8573(4) 0.8318(4) 0.2167(3) 0.074(2) Uani 1 1 d . . . . .
C22 C 0.8822(4) 0.8919(5) 0.1966(3) 0.102(3) Uani 1 1 d . . . . .
H22 H 0.844183 0.926124 0.197615 0.123 Uiso 1 1 calc R U . . .
C23 C 0.9638(6) 0.9013(7) 0.1750(4) 0.137(5) Uani 1 1 d . . . . .
H23 H 0.980299 0.941873 0.162586 0.164 Uiso 1 1 calc R U . . .
C24 C 1.0174(9) 0.8533(11) 0.1720(8) 0.216(7) Uani 1 1 d . . . . .
H24 H 1.066711 0.858405 0.150530 0.259 Uiso 1 1 calc R U . . .
C25 C 1.0038(9) 0.7960(10) 0.1992(7) 0.216(7) Uani 1 1 d . . . . .
H25 H 1.047771 0.766964 0.205506 0.259 Uiso 1 1 calc R U . . .
C26 C 0.9136(6) 0.7818(7) 0.2186(7) 0.202(7) Uani 1 1 d . . . . .
H26 H 0.897459 0.741116 0.231208 0.243 Uiso 1 1 calc R U . . .
C27 C 0.4571(3) 0.9008(3) 0.43926(18) 0.0389(11) Uani 1 1 d . . . . .
C28 C 0.3811(3) 0.9406(3) 0.45529(18) 0.0398(11) Uani 1 1 d . . . . .
C29 C 0.3057(3) 0.9087(3) 0.4673(2) 0.0518(13) Uani 1 1 d . . . . .
H29 H 0.304069 0.864072 0.465253 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2338(3) 0.9417(3) 0.4820(2) 0.0591(15) Uani 1 1 d . . . . .
H30 H 0.183622 0.919730 0.489724 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2363(3) 1.0065(3) 0.4852(2) 0.0603(16) Uani 1 1 d . . . . .
H31 H 0.187588 1.028969 0.495455 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3106(3) 1.0402(3) 0.4736(2) 0.0547(14) Uani 1 1 d . . . . .
H32 H 0.311576 1.084861 0.475964 0.066 Uiso 1 1 calc R U . . .
C33 C 0.3817(3) 1.0073(3) 0.4586(2) 0.0439(11) Uani 1 1 d . . . . .
H33 H 0.431447 1.029709 0.450510 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6653(3) 0.9179(3) 0.3944(2) 0.0423(11) Uani 1 1 d . . . . .
H34 H 0.667393 0.962371 0.390346 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7431(3) 0.8817(3) 0.3859(2) 0.0423(11) Uani 1 1 d . . . . .
C36 C 0.8177(3) 0.9183(3) 0.3826(2) 0.0512(13) Uani 1 1 d . . . . .
H36 H 0.813629 0.962891 0.383564 0.061 Uiso 1 1 calc R U . . .
C37 C 0.8985(3) 0.8899(3) 0.3779(2) 0.0532(14) Uani 1 1 d . . . . .
C38 C 0.9026(3) 0.8245(3) 0.3766(2) 0.0597(16) Uani 1 1 d . . . . .
H38 H 0.955595 0.805122 0.373356 0.072 Uiso 1 1 calc R U . . .
C39 C 0.8287(3) 0.7843(3) 0.3800(2) 0.0507(13) Uani 1 1 d . . . . .
C40 C 0.7481(3) 0.8133(3) 0.38258(19) 0.0415(12) Uani 1 1 d . . . . .
C41 C 0.9774(3) 0.9332(4) 0.3755(3) 0.076(2) Uani 1 1 d . . . . .
C42 C 0.9691(6) 0.9802(6) 0.3243(4) 0.145(5) Uani 1 1 d . . . . .
H42A H 0.963963 0.956151 0.289244 0.217 Uiso 1 1 calc R U . . .
H42B H 1.018641 1.007012 0.322501 0.217 Uiso 1 1 calc R U . . .
H42C H 0.919610 1.006483 0.329328 0.217 Uiso 1 1 calc R U . . .
C43 C 0.9892(5) 0.9704(5) 0.4302(3) 0.109(3) Uani 1 1 d . . . . .
H43A H 0.943522 1.000595 0.434428 0.163 Uiso 1 1 calc R U . . .
H43B H 1.042243 0.993067 0.428951 0.163 Uiso 1 1 calc R U . . .
H43C H 0.989283 0.941290 0.462209 0.163 Uiso 1 1 calc R U . . .
C44 C 1.0594(4) 0.8893(5) 0.3666(5) 0.146(5) Uani 1 1 d . . . . .
H44A H 1.053751 0.850634 0.388731 0.218 Uiso 1 1 calc R U . . .
H44B H 1.109005 0.912360 0.379002 0.218 Uiso 1 1 calc R U . . .
H44C H 1.064882 0.878581 0.326676 0.218 Uiso 1 1 calc R U . . .
C45 C 0.8442(4) 0.7160(3) 0.3800(3) 0.0595(15) Uani 1 1 d . . . . .
H45 H 0.899500 0.702326 0.373322 0.071 Uiso 1 1 calc R U . . .
C46 C 0.7533(4) 0.5675(3) 0.4061(2) 0.0562(15) Uani 1 1 d . . . . .
C47 C 0.7741(5) 0.4976(3) 0.4097(3) 0.0684(17) Uani 1 1 d . . . . .
C48 C 0.8543(6) 0.4746(4) 0.3903(3) 0.098(3) Uani 1 1 d . . . . .
H48 H 0.895667 0.502481 0.376579 0.117 Uiso 1 1 calc R U . . .
C49 C 0.8678(9) 0.4100(6) 0.3929(5) 0.137(5) Uani 1 1 d . . . . .
H49 H 0.918705 0.393459 0.378963 0.165 Uiso 1 1 calc R U . . .
C50 C 0.8128(9) 0.3713(6) 0.4137(5) 0.142(5) Uani 1 1 d . . . . .
H50 H 0.826980 0.327929 0.415084 0.170 Uiso 1 1 calc R U . . .
C51 C 0.7312(8) 0.3896(4) 0.4351(4) 0.118(3) Uani 1 1 d . . . . .
H51 H 0.692528 0.360655 0.450563 0.142 Uiso 1 1 calc R U . . .
C52 C 0.7155(6) 0.4565(4) 0.4303(3) 0.091(2) Uani 1 1 d . . . . .
H52 H 0.662984 0.472437 0.441660 0.109 Uiso 1 1 calc R U . . .
C53 C 0.6413(4) 0.6195(3) 0.2914(2) 0.0579(15) Uani 1 1 d . . . . .
H53A H 0.621172 0.580837 0.309383 0.087 Uiso 1 1 calc R U . . .
H53B H 0.702105 0.618199 0.288906 0.087 Uiso 1 1 calc R U . . .
H53C H 0.617532 0.622788 0.253503 0.087 Uiso 1 1 calc R U . . .
C54 C 0.4964(4) 0.6791(3) 0.4707(2) 0.0574(15) Uani 1 1 d . . . . .
H54A H 0.440830 0.697758 0.473729 0.086 Uiso 1 1 calc R U . . .
H54B H 0.528754 0.689300 0.504520 0.086 Uiso 1 1 calc R U . . .
H54C H 0.491458 0.633294 0.467144 0.086 Uiso 1 1 calc R U . . .
C55 C 0.5043(3) 0.7053(3) 0.2121(2) 0.0445(12) Uani 1 1 d . . . . .
C56 C 0.4721(3) 0.6926(3) 0.1529(2) 0.0515(13) Uani 1 1 d . . . . .
C57 C 0.4062(4) 0.6510(3) 0.1444(2) 0.0601(15) Uani 1 1 d . . . . .
H57 H 0.382348 0.630308 0.175876 0.072 Uiso 1 1 calc R U . . .
C58 C 0.3739(4) 0.6389(4) 0.0902(3) 0.0763(19) Uani 1 1 d . . . . .
H58 H 0.328968 0.610430 0.085104 0.092 Uiso 1 1 calc R U . . .
C59 C 0.4088(6) 0.6693(5) 0.0448(3) 0.104(3) Uani 1 1 d . . . . .
H59 H 0.387979 0.661399 0.008026 0.125 Uiso 1 1 calc R U . . .
C60 C 0.4732(6) 0.7106(6) 0.0521(3) 0.132(4) Uani 1 1 d . . . . .
H60 H 0.495869 0.731553 0.020326 0.159 Uiso 1 1 calc R U . . .
C61 C 0.5065(5) 0.7226(5) 0.1060(3) 0.108(3) Uani 1 1 d . . . . .
H61 H 0.551836 0.750793 0.110436 0.129 Uiso 1 1 calc R U . . .
C62 C 0.6664(3) 0.7548(3) 0.5179(2) 0.0460(12) Uani 1 1 d . . . . .
C63 C 0.6907(3) 0.7598(3) 0.5798(2) 0.0488(12) Uani 1 1 d . . . . .
C64 C 0.6520(4) 0.8045(3) 0.6150(2) 0.0572(14) Uani 1 1 d . . . . .
H64 H 0.611660 0.832338 0.599659 0.069 Uiso 1 1 calc R U . . .
C65 C 0.6718(6) 0.8085(4) 0.6719(3) 0.083(2) Uani 1 1 d . . . . .
H65 H 0.645272 0.839198 0.694710 0.100 Uiso 1 1 calc R U . . .
C66 C 0.7313(6) 0.7672(5) 0.6962(3) 0.096(3) Uani 1 1 d . . . . .
H66 H 0.745404 0.770643 0.734840 0.115 Uiso 1 1 calc R U . . .
C67 C 0.7688(6) 0.7216(4) 0.6628(3) 0.095(3) Uani 1 1 d . . . . .
H67 H 0.806829 0.692587 0.679022 0.114 Uiso 1 1 calc R U . . .
C68 C 0.7503(4) 0.7183(3) 0.6039(3) 0.0692(17) Uani 1 1 d . . . . .
H68 H 0.777950 0.688322 0.580946 0.083 Uiso 1 1 calc R U . . .
N1 N 0.3224(3) 0.6654(2) 0.37883(19) 0.0487(10) Uani 1 1 d . . . . .
N2 N 0.3705(2) 0.7154(2) 0.35627(16) 0.0399(9) Uani 1 1 d . . . . .
N3 N 0.6382(2) 0.8536(2) 0.26595(16) 0.0404(9) Uani 1 1 d . . . . .
N4 N 0.7172(2) 0.8691(3) 0.24437(18) 0.0545(12) Uani 1 1 d . . . . .
N5 N 0.5253(2) 0.9324(2) 0.41840(16) 0.0398(9) Uani 1 1 d . . . . .
N6 N 0.5939(2) 0.89213(19) 0.40724(16) 0.0372(9) Uani 1 1 d . . . . .
N7 N 0.7881(3) 0.6728(2) 0.3884(2) 0.0544(12) Uani 1 1 d . . . . .
N8 N 0.8133(3) 0.6094(3) 0.3907(2) 0.0632(13) Uani 1 1 d . . . . .
Ni1 Ni 0.49041(4) 0.68867(3) 0.33891(3) 0.03775(18) Uani 1 1 d . . . . .
Ni2 Ni 0.62937(3) 0.76131(3) 0.29048(2) 0.03984(19) Uani 1 1 d . . . . .
Ni3 Ni 0.56610(3) 0.79947(3) 0.41922(2) 0.03563(18) Uani 1 1 d . . . . .
Ni4 Ni 0.66441(4) 0.68387(3) 0.40681(3) 0.04191(19) Uani 1 1 d . . . . .
O1 O 0.4362(2) 0.60207(17) 0.36184(14) 0.0482(8) Uani 1 1 d . . . . .
O2 O 0.51806(17) 0.78620(15) 0.33089(12) 0.0326(7) Uani 1 1 d . . . . .
O3 O 0.7489(2) 0.7632(2) 0.25418(16) 0.0589(11) Uani 1 1 d . . . . .
O4 O 0.45591(19) 0.84157(16) 0.44727(14) 0.0412(7) Uani 1 1 d . . . . .
O5 O 0.67720(18) 0.77779(17) 0.37819(13) 0.0379(7) Uani 1 1 d . . . . .
O6 O 0.6795(2) 0.58565(19) 0.41800(16) 0.0575(10) Uani 1 1 d . . . . .
O7 O 0.6165(2) 0.67271(17) 0.32400(14) 0.0416(8) Uani 1 1 d . . . . .
O8 O 0.53842(19) 0.70441(16) 0.42131(12) 0.0364(7) Uani 1 1 d . . . . .
O9 O 0.4636(2) 0.68143(18) 0.25397(14) 0.0485(9) Uani 1 1 d . . . . .
O10 O 0.5713(2) 0.7381(2) 0.21617(15) 0.0520(9) Uani 1 1 d . . . . .
O11 O 0.6198(2) 0.79855(17) 0.49785(14) 0.0471(8) Uani 1 1 d . . . . .
O12 O 0.6954(2) 0.70702(18) 0.48970(15) 0.0504(9) Uani 1 1 d . . . . .
O1A O 1.1268(3) 0.7124(3) 0.3922(4) 0.101(3) Uani 0.714(7) 1 d . . P A 1
O1B O 1.1861(8) 0.7328(7) 0.4526(10) 0.101(3) Uani 0.286(7) 1 d . . P A 2
OW2 O 0.4523(2) 0.93404(14) 0.63101(13) 0.0737(13) Uani 1 1 d G . . . .
H1AA H 0.414695 0.949920 0.608920 0.111 Uiso 1 1 d G U . . .
H1AB H 0.473853 0.963734 0.651449 0.111 Uiso 1 1 d G U . . .
OW4 O 0.5776(3) 1.07649(18) 0.24225(15) 0.1113(19) Uani 1 1 d G . . . .
H3AA H 0.566826 1.047407 0.217656 0.167 Uiso 1 1 d G U . . .
H3AB H 0.549103 1.110043 0.234330 0.167 Uiso 1 1 d G U . . .
OW5 O -0.00116(19) 0.6030(2) 0.4028(3) 0.307(9) Uani 1 1 d G . . . .
H4AA H 0.006554 0.638566 0.385718 0.460 Uiso 1 1 d G U . . .
H4AB H 0.031097 0.574534 0.388282 0.460 Uiso 1 1 d G U . . .
OW6 O 0.2465(2) 0.92545(16) 0.64409(16) 0.216(5) Uani 1 1 d G . . . .
H5AA H 0.231640 0.890377 0.628283 0.324 Uiso 1 1 d G U . . .
H5AB H 0.285423 0.943060 0.624322 0.324 Uiso 1 1 d G U . . .
OW7 O 0.7663(3) 0.50423(19) 0.24395(19) 0.0995(17) Uani 1 1 d G . . . .
H0AA H 0.763143 0.530217 0.215852 0.149 Uiso 1 1 d G U . . .
H0AB H 0.721635 0.481301 0.245070 0.149 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 120.5(4) . . ?
O1 C1 C2 120.5(5) . . ?
N1 C1 C2 119.0(4) . . ?
C3 C2 C7 118.7(5) . . ?
C3 C2 C1 119.3(5) . . ?
C7 C2 C1 121.9(5) . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 121.8(7) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.5(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 119.9(6) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
N2 C8 C9 124.1(4) . . ?
N2 C8 H8 118.0 . . ?
C9 C8 H8 118.0 . . ?
C10 C9 C14 118.9(4) . . ?
C10 C9 C8 115.8(4) . . ?
C14 C9 C8 125.2(4) . . ?
C11 C10 C9 123.8(4) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 115.7(4) . . ?
C10 C11 C15 120.2(4) . . ?
C12 C11 C15 124.1(4) . . ?
C11 C12 C13 123.3(4) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 C19 115.1(4) . . ?
C14 C13 C19 124.4(4) . . ?
O2 C14 C13 121.7(4) . . ?
O2 C14 C9 120.4(4) . . ?
C13 C14 C9 117.8(4) . . ?
C11 C15 C16 110.0(5) . . ?
C11 C15 C17 108.9(4) . . ?
C16 C15 C17 109.0(5) . . ?
C11 C15 C18 111.5(4) . . ?
C16 C15 C18 109.2(4) . . ?
C17 C15 C18 108.3(5) . . ?
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 124.7(5) . . ?
N3 C19 H19 117.7 . . ?
C13 C19 H19 117.7 . . ?
O3 C20 N4 123.0(5) . . ?
O3 C20 C21 120.1(6) . . ?
N4 C20 C21 116.9(6) . . ?
C26 C21 C22 120.9(7) . . ?
C26 C21 C20 116.4(8) . . ?
C22 C21 C20 122.7(7) . . ?
C21 C22 C23 120.4(10) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.5(13) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 122.6(13) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 117.1(15) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 H25 121.5 . . ?
C21 C26 C25 116.5(12) . . ?
C21 C26 H26 121.7 . . ?
C25 C26 H26 121.7 . . ?
O4 C27 N5 123.1(4) . . ?
O4 C27 C28 119.6(4) . . ?
N5 C27 C28 117.2(5) . . ?
C33 C28 C29 118.2(5) . . ?
C33 C28 C27 123.9(5) . . ?
C29 C28 C27 118.0(5) . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 119.3(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 119.3(6) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C28 120.7(5) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
N6 C34 C35 123.7(5) . . ?
N6 C34 H34 118.2 . . ?
C35 C34 H34 118.2 . . ?
C36 C35 C40 119.5(5) . . ?
C36 C35 C34 115.6(5) . . ?
C40 C35 C34 124.9(4) . . ?
C35 C36 C37 122.2(6) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 117.7(5) . . ?
C38 C37 C41 123.1(6) . . ?
C36 C37 C41 119.2(6) . . ?
C37 C38 C39 122.8(5) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 C45 125.1(5) . . ?
C38 C39 C45 116.0(5) . . ?
O5 C40 C39 120.7(5) . . ?
O5 C40 C35 120.5(4) . . ?
C39 C40 C35 118.7(5) . . ?
C43 C41 C37 111.7(5) . . ?
C43 C41 C42 109.8(8) . . ?
C37 C41 C42 109.3(5) . . ?
C43 C41 C44 107.9(6) . . ?
C37 C41 C44 108.9(7) . . ?
C42 C41 C44 109.2(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 125.4(5) . . ?
N7 C45 H45 117.3 . . ?
C39 C45 H45 117.3 . . ?
O6 C46 N8 121.3(6) . . ?
O6 C46 C47 119.0(6) . . ?
N8 C46 C47 119.7(5) . . ?
C52 C47 C48 120.4(7) . . ?
C52 C47 C46 119.3(6) . . ?
C48 C47 C46 120.3(7) . . ?
C49 C48 C47 117.2(10) . . ?
C49 C48 H48 121.4 . . ?
C47 C48 H48 121.4 . . ?
C50 C49 C48 122.1(11) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C49 C50 C51 125.1(10) . . ?
C49 C50 H50 117.5 . . ?
C51 C50 H50 117.5 . . ?
C52 C51 C50 113.0(10) . . ?
C52 C51 H51 123.5 . . ?
C50 C51 H51 123.5 . . ?
C47 C52 C51 122.1(9) . . ?
C47 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
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 125.3(5) . . ?
O10 C55 C56 116.7(4) . . ?
O9 C55 C56 118.1(4) . . ?
C57 C56 C61 118.3(6) . . ?
C57 C56 C55 120.2(5) . . ?
C61 C56 C55 121.5(5) . . ?
C56 C57 C58 121.7(6) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C59 C58 C57 118.7(7) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C60 C59 C58 120.7(7) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 121.1(8) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C56 C61 C60 119.5(7) . . ?
C56 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
O11 C62 O12 125.7(5) . . ?
O11 C62 C63 117.1(5) . . ?
O12 C62 C63 117.3(5) . . ?
C64 C63 C68 118.4(5) . . ?
C64 C63 C62 120.4(5) . . ?
C68 C63 C62 121.2(5) . . ?
C65 C64 C63 121.1(7) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 120.7(7) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C67 C66 C65 119.4(7) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C66 C67 C68 120.2(7) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C63 C68 C67 120.2(7) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C1 N1 N2 115.4(4) . . ?
C8 N2 N1 118.1(4) . . ?
C8 N2 Ni1 129.5(3) . . ?
N1 N2 Ni1 112.4(3) . . ?
C19 N3 N4 118.4(4) . . ?
C19 N3 Ni2 128.1(3) . . ?
N4 N3 Ni2 113.0(3) . . ?
C20 N4 N3 113.6(5) . . ?
C27 N5 N6 113.2(4) . . ?
C34 N6 N5 118.2(4) . . ?
C34 N6 Ni3 129.1(3) . . ?
N5 N6 Ni3 112.6(3) . . ?
C45 N7 N8 118.8(5) . . ?
C45 N7 Ni4 128.6(4) . . ?
N8 N7 Ni4 112.3(4) . . ?
C46 N8 N7 115.6(5) . . ?
N2 Ni1 O9 91.33(15) . . ?
N2 Ni1 O7 172.94(16) . . ?
O9 Ni1 O7 91.28(14) . . ?
N2 Ni1 O1 78.50(15) . . ?
O9 Ni1 O1 95.87(14) . . ?
O7 Ni1 O1 107.74(14) . . ?
N2 Ni1 O2 86.83(14) . . ?
O9 Ni1 O2 91.60(13) . . ?
O7 Ni1 O2 86.54(13) . . ?
O1 Ni1 O2 163.65(13) . . ?
N2 Ni1 O8 96.33(14) . . ?
O9 Ni1 O8 169.44(13) . . ?
O7 Ni1 O8 80.29(12) . . ?
O1 Ni1 O8 92.78(13) . . ?
O2 Ni1 O8 81.62(12) . . ?
N2 Ni1 Ni2 130.22(12) . . ?
O9 Ni1 Ni2 79.29(10) . . ?
O7 Ni1 Ni2 44.11(10) . . ?
O1 Ni1 Ni2 150.59(10) . . ?
O2 Ni1 Ni2 45.36(8) . . ?
O8 Ni1 Ni2 90.20(9) . . ?
N3 Ni2 O7 173.40(14) . . ?
N3 Ni2 O10 90.96(16) . . ?
O7 Ni2 O10 93.87(15) . . ?
N3 Ni2 O2 87.09(13) . . ?
O7 Ni2 O2 88.10(12) . . ?
O10 Ni2 O2 93.86(13) . . ?
N3 Ni2 O3 78.53(17) . . ?
O7 Ni2 O3 105.60(16) . . ?
O10 Ni2 O3 93.78(14) . . ?
O2 Ni2 O3 163.81(16) . . ?
N3 Ni2 O5 95.24(14) . . ?
O7 Ni2 O5 79.47(13) . . ?
O10 Ni2 O5 171.03(13) . . ?
O2 Ni2 O5 80.02(11) . . ?
O3 Ni2 O5 93.80(13) . . ?
N3 Ni2 Ni1 131.60(10) . . ?
O7 Ni2 Ni1 45.00(9) . . ?
O10 Ni2 Ni1 82.34(10) . . ?
O2 Ni2 Ni1 46.11(9) . . ?
O3 Ni2 Ni1 149.44(14) . . ?
O5 Ni2 Ni1 88.70(8) . . ?
N6 Ni3 O11 92.54(15) . . ?
N6 Ni3 O8 173.34(14) . . ?
O11 Ni3 O8 93.37(13) . . ?
N6 Ni3 O5 87.67(14) . . ?
O11 Ni3 O5 93.71(14) . . ?
O8 Ni3 O5 88.87(13) . . ?
N6 Ni3 O4 79.54(14) . . ?
O11 Ni3 O4 93.91(14) . . ?
O8 Ni3 O4 103.12(13) . . ?
O5 Ni3 O4 165.37(14) . . ?
N6 Ni3 O2 93.76(13) . . ?
O11 Ni3 O2 171.02(13) . . ?
O8 Ni3 O2 80.04(12) . . ?
O5 Ni3 O2 80.16(11) . . ?
O4 Ni3 O2 93.53(12) . . ?
N6 Ni3 Ni4 132.47(10) . . ?
O11 Ni3 Ni4 81.86(10) . . ?
O8 Ni3 Ni4 45.71(9) . . ?
O5 Ni3 Ni4 46.16(10) . . ?
O4 Ni3 Ni4 147.67(10) . . ?
O2 Ni3 Ni4 89.16(8) . . ?
N7 Ni4 O12 89.92(17) . . ?
N7 Ni4 O8 173.96(17) . . ?
O12 Ni4 O8 91.42(13) . . ?
N7 Ni4 O6 78.64(18) . . ?
O12 Ni4 O6 94.95(14) . . ?
O8 Ni4 O6 107.10(15) . . ?
N7 Ni4 O5 86.83(17) . . ?
O12 Ni4 O5 93.33(14) . . ?
O8 Ni4 O5 87.21(12) . . ?
O6 Ni4 O5 163.24(14) . . ?
N7 Ni4 O7 97.99(16) . . ?
O12 Ni4 O7 169.93(13) . . ?
O8 Ni4 O7 80.08(12) . . ?
O6 Ni4 O7 92.73(14) . . ?
O5 Ni4 O7 80.95(13) . . ?
N7 Ni4 Ni3 129.80(15) . . ?
O12 Ni4 Ni3 80.56(10) . . ?
O8 Ni4 Ni3 44.80(9) . . ?
O6 Ni4 Ni3 150.83(11) . . ?
O5 Ni4 Ni3 45.33(8) . . ?
O7 Ni4 Ni3 89.56(9) . . ?
C1 O1 Ni1 112.7(3) . . ?
C14 O2 Ni2 123.7(2) . . ?
C14 O2 Ni1 124.2(3) . . ?
Ni2 O2 Ni1 88.52(12) . . ?
C14 O2 Ni3 117.7(3) . . ?
Ni2 O2 Ni3 99.61(11) . . ?
Ni1 O2 Ni3 96.29(12) . . ?
C20 O3 Ni2 111.4(4) . . ?
C27 O4 Ni3 111.2(3) . . ?
C40 O5 Ni3 123.7(3) . . ?
C40 O5 Ni4 125.1(3) . . ?
Ni3 O5 Ni4 88.51(12) . . ?
C40 O5 Ni2 116.0(3) . . ?
Ni3 O5 Ni2 100.16(12) . . ?
Ni4 O5 Ni2 96.78(13) . . ?
C46 O6 Ni4 112.0(4) . . ?
C53 O7 Ni2 119.1(3) . . ?
C53 O7 Ni1 119.5(3) . . ?
Ni2 O7 Ni1 90.89(14) . . ?
C53 O7 Ni4 119.4(3) . . ?
Ni2 O7 Ni4 102.74(15) . . ?
Ni1 O7 Ni4 100.07(13) . . ?
C54 O8 Ni3 118.6(3) . . ?
C54 O8 Ni4 120.2(3) . . ?
Ni3 O8 Ni4 89.49(13) . . ?
C54 O8 Ni1 121.0(3) . . ?
Ni3 O8 Ni1 102.04(13) . . ?
Ni4 O8 Ni1 99.44(12) . . ?
C55 O9 Ni1 128.1(3) . . ?
C55 O10 Ni2 125.0(3) . . ?
C62 O11 Ni3 125.9(3) . . ?
C62 O12 Ni4 125.6(3) . . ?
H1AA OW2 H1AB 109.5 . . ?
H3AA OW4 H3AB 109.5 . . ?
H4AA OW5 H4AB 109.4 . . ?
H5AA OW6 H5AB 109.5 . . ?
H0AA OW7 H0AB 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 1.267(6) . ?
C1 N1 1.334(6) . ?
C1 C2 1.483(7) . ?
C2 C3 1.383(8) . ?
C2 C7 1.398(8) . ?
C3 C4 1.379(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.278(6) . ?
C8 C9 1.452(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(6) . ?
C9 C14 1.425(6) . ?
C10 C11 1.387(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(6) . ?
C11 C15 1.522(6) . ?
C12 C13 1.395(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(6) . ?
C13 C19 1.462(6) . ?
C14 O2 1.341(5) . ?
C15 C16 1.527(7) . ?
C15 C17 1.546(8) . ?
C15 C18 1.558(7) . ?
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 1.269(6) . ?
C19 H19 0.9300 . ?
C20 O3 1.247(7) . ?
C20 N4 1.337(8) . ?
C20 C21 1.509(7) . ?
C21 C26 1.368(13) . ?
C21 C22 1.391(12) . ?
C22 C23 1.395(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.31(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.521(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O4 1.247(6) . ?
C27 N5 1.350(6) . ?
C27 C28 1.502(6) . ?
C28 C33 1.391(7) . ?
C28 C29 1.388(7) . ?
C29 C30 1.369(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.351(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.358(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N6 1.280(6) . ?
C34 C35 1.453(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.402(7) . ?
C35 C40 1.426(7) . ?
C36 C37 1.408(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.361(9) . ?
C37 C41 1.536(8) . ?
C38 C39 1.435(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.407(7) . ?
C39 C45 1.442(9) . ?
C40 O5 1.343(6) . ?
C41 C43 1.501(9) . ?
C41 C42 1.548(11) . ?
C41 C44 1.595(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 1.275(8) . ?
C45 H45 0.9300 . ?
C46 O6 1.254(6) . ?
C46 N8 1.334(8) . ?
C46 C47 1.492(9) . ?
C47 C52 1.348(10) . ?
C47 C48 1.425(9) . ?
C48 C49 1.362(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.278(16) . ?
C49 H49 0.9300 . ?
C50 C51 1.431(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.417(10) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O7 1.399(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O8 1.429(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O10 1.259(6) . ?
C55 O9 1.269(6) . ?
C55 C56 1.491(7) . ?
C56 C57 1.366(7) . ?
C56 C61 1.369(9) . ?
C57 C58 1.383(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.349(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.340(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.383(10) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 O11 1.258(6) . ?
C62 O12 1.275(6) . ?
C62 C63 1.495(7) . ?
C63 C64 1.384(8) . ?
C63 C68 1.393(8) . ?
C64 C65 1.362(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.391(12) . ?
C65 H65 0.9300 . ?
C66 C67 1.362(12) . ?
C66 H66 0.9300 . ?
C67 C68 1.402(9) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
N1 N2 1.391(5) . ?
N2 Ni1 2.010(4) . ?
N3 N4 1.381(5) . ?
N3 Ni2 2.008(4) . ?
N5 N6 1.392(5) . ?
N6 Ni3 1.996(4) . ?
N7 N8 1.379(7) . ?
N7 Ni4 2.009(4) . ?
Ni1 O9 2.027(3) . ?
Ni1 O7 2.044(3) . ?
Ni1 O1 2.064(4) . ?
Ni1 O2 2.083(3) . ?
Ni1 O8 2.087(3) . ?
Ni1 Ni2 2.8899(8) . ?
Ni2 O7 2.012(4) . ?
Ni2 O10 2.015(3) . ?
Ni2 O2 2.057(3) . ?
Ni2 O3 2.065(3) . ?
Ni2 O5 2.202(3) . ?
Ni3 O11 2.015(3) . ?
Ni3 O8 2.025(3) . ?
Ni3 O5 2.045(3) . ?
Ni3 O4 2.051(3) . ?
Ni3 O2 2.207(3) . ?
Ni3 Ni4 2.8746(9) . ?
Ni4 O12 2.048(3) . ?
Ni4 O8 2.058(3) . ?
Ni4 O6 2.073(4) . ?
Ni4 O5 2.074(4) . ?
Ni4 O7 2.082(3) . ?
OW2 H1AA 0.8502 . ?
OW2 H1AB 0.8500 . ?
OW4 H3AA 0.8501 . ?
OW4 H3AB 0.8499 . ?
OW5 H4AA 0.8500 . ?
OW5 H4AB 0.8503 . ?
OW6 H5AA 0.8499 . ?
OW6 H5AB 0.8502 . ?
OW7 H0AA 0.8500 . ?
OW7 H0AB 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 C3 12.3(7) . . . . ?
N1 C1 C2 C3 -165.7(5) . . . . ?
O1 C1 C2 C7 -166.0(5) . . . . ?
N1 C1 C2 C7 15.9(7) . . . . ?
C7 C2 C3 C4 -1.3(8) . . . . ?
C1 C2 C3 C4 -179.7(5) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -1.9(10) . . . . ?
C4 C5 C6 C7 2.3(10) . . . . ?
C5 C6 C7 C2 -2.2(9) . . . . ?
C3 C2 C7 C6 1.7(8) . . . . ?
C1 C2 C7 C6 -179.9(5) . . . . ?
N2 C8 C9 C10 167.6(5) . . . . ?
N2 C8 C9 C14 -9.6(8) . . . . ?
C14 C9 C10 C11 0.4(7) . . . . ?
C8 C9 C10 C11 -177.0(4) . . . . ?
C9 C10 C11 C12 1.7(7) . . . . ?
C9 C10 C11 C15 -176.8(4) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C15 C11 C12 C13 177.6(4) . . . . ?
C11 C12 C13 C14 -2.2(7) . . . . ?
C11 C12 C13 C19 178.7(4) . . . . ?
C12 C13 C14 O2 -172.1(4) . . . . ?
C19 C13 C14 O2 7.0(7) . . . . ?
C12 C13 C14 C9 4.3(7) . . . . ?
C19 C13 C14 C9 -176.7(4) . . . . ?
C10 C9 C14 O2 173.0(4) . . . . ?
C8 C9 C14 O2 -9.9(7) . . . . ?
C10 C9 C14 C13 -3.4(6) . . . . ?
C8 C9 C14 C13 173.7(4) . . . . ?
C10 C11 C15 C16 -53.9(6) . . . . ?
C12 C11 C15 C16 127.7(5) . . . . ?
C10 C11 C15 C17 65.4(6) . . . . ?
C12 C11 C15 C17 -112.9(5) . . . . ?
C10 C11 C15 C18 -175.2(5) . . . . ?
C12 C11 C15 C18 6.4(7) . . . . ?
C12 C13 C19 N3 -171.8(5) . . . . ?
C14 C13 C19 N3 9.1(8) . . . . ?
O3 C20 C21 C26 -7.7(11) . . . . ?
N4 C20 C21 C26 172.8(9) . . . . ?
O3 C20 C21 C22 175.5(6) . . . . ?
N4 C20 C21 C22 -4.1(9) . . . . ?
C26 C21 C22 C23 3.7(14) . . . . ?
C20 C21 C22 C23 -179.6(7) . . . . ?
C21 C22 C23 C24 1.6(17) . . . . ?
C22 C23 C24 C25 -13(3) . . . . ?
C23 C24 C25 C26 18(3) . . . . ?
C22 C21 C26 C25 1.3(18) . . . . ?
C20 C21 C26 C25 -175.6(10) . . . . ?
C24 C25 C26 C21 -11(3) . . . . ?
O4 C27 C28 C33 167.0(4) . . . . ?
N5 C27 C28 C33 -10.7(6) . . . . ?
O4 C27 C28 C29 -13.2(6) . . . . ?
N5 C27 C28 C29 169.1(4) . . . . ?
C33 C28 C29 C30 0.0(7) . . . . ?
C27 C28 C29 C30 -179.8(5) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C32 0.4(9) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C32 C33 C28 -0.4(7) . . . . ?
C29 C28 C33 C32 0.4(7) . . . . ?
C27 C28 C33 C32 -179.8(4) . . . . ?
N6 C34 C35 C36 -168.8(4) . . . . ?
N6 C34 C35 C40 9.4(7) . . . . ?
C40 C35 C36 C37 -2.1(7) . . . . ?
C34 C35 C36 C37 176.1(4) . . . . ?
C35 C36 C37 C38 0.0(7) . . . . ?
C35 C36 C37 C41 -179.0(5) . . . . ?
C36 C37 C38 C39 -0.2(8) . . . . ?
C41 C37 C38 C39 178.7(5) . . . . ?
C37 C38 C39 C40 2.5(8) . . . . ?
C37 C38 C39 C45 -178.0(5) . . . . ?
C38 C39 C40 O5 171.2(4) . . . . ?
C45 C39 C40 O5 -8.2(8) . . . . ?
C38 C39 C40 C35 -4.5(7) . . . . ?
C45 C39 C40 C35 176.1(5) . . . . ?
C36 C35 C40 O5 -171.4(4) . . . . ?
C34 C35 C40 O5 10.6(7) . . . . ?
C36 C35 C40 C39 4.4(7) . . . . ?
C34 C35 C40 C39 -173.7(4) . . . . ?
C38 C37 C41 C43 -114.8(8) . . . . ?
C36 C37 C41 C43 64.2(8) . . . . ?
C38 C37 C41 C42 123.5(8) . . . . ?
C36 C37 C41 C42 -57.6(8) . . . . ?
C38 C37 C41 C44 4.3(8) . . . . ?
C36 C37 C41 C44 -176.8(6) . . . . ?
C40 C39 C45 N7 -7.9(9) . . . . ?
C38 C39 C45 N7 172.7(5) . . . . ?
O6 C46 C47 C52 -5.7(8) . . . . ?
N8 C46 C47 C52 174.1(6) . . . . ?
O6 C46 C47 C48 172.9(5) . . . . ?
N8 C46 C47 C48 -7.3(8) . . . . ?
C52 C47 C48 C49 1.0(12) . . . . ?
C46 C47 C48 C49 -177.6(8) . . . . ?
C47 C48 C49 C50 -2.7(18) . . . . ?
C48 C49 C50 C51 2(2) . . . . ?
C49 C50 C51 C52 0.9(18) . . . . ?
C48 C47 C52 C51 1.8(12) . . . . ?
C46 C47 C52 C51 -179.6(7) . . . . ?
C50 C51 C52 C47 -2.6(12) . . . . ?
O10 C55 C56 C57 171.8(5) . . . . ?
O9 C55 C56 C57 -6.6(8) . . . . ?
O10 C55 C56 C61 -9.2(9) . . . . ?
O9 C55 C56 C61 172.4(7) . . . . ?
C61 C56 C57 C58 -0.1(10) . . . . ?
C55 C56 C57 C58 178.9(6) . . . . ?
C56 C57 C58 C59 -0.1(11) . . . . ?
C57 C58 C59 C60 -0.4(15) . . . . ?
C58 C59 C60 C61 1.0(18) . . . . ?
C57 C56 C61 C60 0.7(13) . . . . ?
C55 C56 C61 C60 -178.3(9) . . . . ?
C59 C60 C61 C56 -1.2(18) . . . . ?
O11 C62 C63 C64 10.5(7) . . . . ?
O12 C62 C63 C64 -170.4(5) . . . . ?
O11 C62 C63 C68 -171.9(5) . . . . ?
O12 C62 C63 C68 7.2(8) . . . . ?
C68 C63 C64 C65 0.5(9) . . . . ?
C62 C63 C64 C65 178.2(6) . . . . ?
C63 C64 C65 C66 -0.5(10) . . . . ?
C64 C65 C66 C67 -1.2(12) . . . . ?
C65 C66 C67 C68 2.8(12) . . . . ?
C64 C63 C68 C67 1.1(9) . . . . ?
C62 C63 C68 C67 -176.6(6) . . . . ?
C66 C67 C68 C63 -2.8(11) . . . . ?
O1 C1 N1 N2 -0.3(6) . . . . ?
C2 C1 N1 N2 177.7(4) . . . . ?
C9 C8 N2 N1 -177.0(4) . . . . ?
C9 C8 N2 Ni1 0.3(7) . . . . ?
C1 N1 N2 C8 172.2(4) . . . . ?
C1 N1 N2 Ni1 -5.5(5) . . . . ?
C13 C19 N3 N4 176.2(4) . . . . ?
C13 C19 N3 Ni2 4.8(7) . . . . ?
O3 C20 N4 N3 0.3(7) . . . . ?
C21 C20 N4 N3 179.8(4) . . . . ?
C19 N3 N4 C20 -167.9(4) . . . . ?
Ni2 N3 N4 C20 4.7(5) . . . . ?
O4 C27 N5 N6 -0.4(6) . . . . ?
C28 C27 N5 N6 177.2(3) . . . . ?
C35 C34 N6 N5 175.4(4) . . . . ?
C35 C34 N6 Ni3 0.0(7) . . . . ?
C27 N5 N6 C34 -171.1(4) . . . . ?
C27 N5 N6 Ni3 5.0(4) . . . . ?
C39 C45 N7 N8 -176.0(5) . . . . ?
C39 C45 N7 Ni4 -2.5(9) . . . . ?
O6 C46 N8 N7 -0.5(8) . . . . ?
C47 C46 N8 N7 179.7(5) . . . . ?
C45 N7 N8 C46 172.6(5) . . . . ?
Ni4 N7 N8 C46 -2.0(6) . . . . ?
N1 C1 O1 Ni1 5.8(5) . . . . ?
C2 C1 O1 Ni1 -172.2(3) . . . . ?
C13 C14 O2 Ni2 -33.8(6) . . . . ?
C9 C14 O2 Ni2 149.9(3) . . . . ?
C13 C14 O2 Ni1 -148.3(3) . . . . ?
C9 C14 O2 Ni1 35.4(5) . . . . ?
C13 C14 O2 Ni3 91.3(4) . . . . ?
C9 C14 O2 Ni3 -84.9(4) . . . . ?
N4 C20 O3 Ni2 -4.9(7) . . . . ?
C21 C20 O3 Ni2 175.6(4) . . . . ?
N5 C27 O4 Ni3 -4.2(5) . . . . ?
C28 C27 O4 Ni3 178.2(3) . . . . ?
C39 C40 O5 Ni3 147.6(4) . . . . ?
C35 C40 O5 Ni3 -36.8(6) . . . . ?
C39 C40 O5 Ni4 32.0(6) . . . . ?
C35 C40 O5 Ni4 -152.3(3) . . . . ?
C39 C40 O5 Ni2 -88.2(5) . . . . ?
C35 C40 O5 Ni2 87.4(4) . . . . ?
N8 C46 O6 Ni4 2.6(6) . . . . ?
C47 C46 O6 Ni4 -177.6(4) . . . . ?
O10 C55 O9 Ni1 1.2(8) . . . . ?
C56 C55 O9 Ni1 179.4(4) . . . . ?
O9 C55 O10 Ni2 -0.8(8) . . . . ?
C56 C55 O10 Ni2 -179.1(3) . . . . ?
O12 C62 O11 Ni3 8.4(8) . . . . ?
C63 C62 O11 Ni3 -172.5(3) . . . . ?
O11 C62 O12 Ni4 -6.6(8) . . . . ?
C63 C62 O12 Ni4 174.3(3) . . . . ?
