#------------------------------------------------------------------------------
#$Date: 2024-11-09 04:46:23 +0200 (Sat, 09 Nov 2024) $
#$Revision: 295852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023312
loop_
_publ_author_name
'Ito, Masataka'
'Chikaraishi Kasuga, Noriko'
'Matsuse, Ryo'
'Hirotsu, Masakazu'
_publ_section_title
;
 Crystal structures and circular dichroism of
 {2,2′-[(1S,2S)-1,2-diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II)
 and its ethanol solvate
;
_journal_coeditor_code           OX2008
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024010508
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac          '[Ni (C40 H30 N2 O2)], 2C2 H6 O'
_chemical_formula_moiety         'C40 H30 N2 Ni O2, 2(C2 H6 O)'
_chemical_formula_sum            'C44 H42 N2 Ni O4'
_chemical_formula_weight         721.50
_chemical_name_systematic
'{2,2'-[(1S,2S)-1,2-Diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II) ethanol disolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                94.3520(10)
_cell_angle_beta                 100.5990(10)
_cell_angle_gamma                90.5840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5830(2)
_cell_length_b                   12.4110(2)
_cell_length_c                   13.9837(2)
_cell_measurement_reflns_used    24617
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      31.3410
_cell_measurement_theta_min      3.0430
_cell_volume                     1799.61(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009),
Ortep-3 for Windows (Farrugia, 2012) and
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.729
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       platelet
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.370
_refine_ls_abs_structure_details
;
Flack x determined using 5653 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         13032
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0420P)²+0.5385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                12354
_reflns_number_total             13032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ox2008.cif
_cod_data_source_block           1_EtOH
_cod_database_code               2023312
_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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.37805(4) 0.27140(3) 0.25629(3) 0.02409(12) Uani d 1 . .
O O1 0.4813(2) 0.3855(2) 0.2414(2) 0.0317(7) Uani d 1 . .
O O2 0.5302(3) 0.2102(2) 0.3071(2) 0.0314(7) Uani d 1 . .
N N1 0.2258(3) 0.3374(3) 0.2050(2) 0.0221(7) Uani d 1 . .
N N2 0.2778(3) 0.1561(3) 0.2786(2) 0.0233(7) Uani d 1 . .
C C1 0.4456(4) 0.4831(3) 0.2189(3) 0.0215(8) Uani d 1 . .
C C2 0.5439(4) 0.5594(3) 0.2161(3) 0.0270(8) Uani d 1 . .
H H2 0.631150 0.538864 0.230451 0.032 Uiso calc 1 . .
C C3 0.5155(4) 0.6636(3) 0.1929(3) 0.0264(8) Uani d 1 . .
H H3 0.583229 0.713299 0.189791 0.032 Uiso calc 1 . .
C C4 0.3891(4) 0.6964(3) 0.1740(3) 0.0272(8) Uani d 1 . .
H H4 0.370460 0.768725 0.159354 0.033 Uiso calc 1 . .
C C5 0.2915(4) 0.6243(3) 0.1766(3) 0.0254(8) Uani d 1 . .
H H5 0.205193 0.647562 0.164190 0.030 Uiso calc 1 . .
C C6 0.3159(4) 0.5156(3) 0.1975(3) 0.0212(8) Uani d 1 . .
C C7 0.2090(3) 0.4386(3) 0.1900(3) 0.0210(8) Uani d 1 . .
C C8 0.0764(3) 0.4821(3) 0.1651(3) 0.0203(7) Uani d 1 . .
C C9 0.0225(4) 0.4998(3) 0.0697(3) 0.0291(8) Uani d 1 . .
H H9 0.065528 0.477353 0.017890 0.035 Uiso calc 1 . .
C C10 -0.0945(4) 0.5506(4) 0.0502(3) 0.0342(9) Uani d 1 . .
H H10 -0.131263 0.563576 -0.015030 0.041 Uiso calc 1 . .
C C11 -0.1579(4) 0.5823(3) 0.1251(3) 0.0313(10) Uani d 1 . .
H H11 -0.237496 0.617825 0.111324 0.038 Uiso calc 1 . .
C C12 -0.1060(4) 0.5625(3) 0.2202(3) 0.0285(9) Uani d 1 . .
H H12 -0.150819 0.582719 0.271457 0.034 Uiso calc 1 . .
C C13 0.0116(3) 0.5130(3) 0.2404(3) 0.0253(8) Uani d 1 . .
H H13 0.048085 0.500214 0.305719 0.030 Uiso calc 1 . .
C C14 0.1147(3) 0.2607(3) 0.1879(3) 0.0218(7) Uani d 1 . .
H H14 0.034710 0.301503 0.192207 0.026 Uiso calc 1 . .
C C15 0.0976(3) 0.1957(3) 0.0896(3) 0.0241(8) Uani d 1 . .
C C16 0.1895(4) 0.1919(3) 0.0303(3) 0.0331(9) Uani d 1 . .
H H16 0.267752 0.232459 0.050153 0.040 Uiso calc 1 . .
C C17 0.1673(5) 0.1291(4) -0.0577(3) 0.0420(11) Uani d 1 . .
H H17 0.230819 0.126927 -0.097734 0.050 Uiso calc 1 . .
C C18 0.0549(5) 0.0699(4) -0.0877(3) 0.0428(11) Uani d 1 . .
H H18 0.040694 0.026999 -0.148092 0.051 Uiso calc 1 . .
C C19 -0.0372(4) 0.0733(4) -0.0299(3) 0.0392(10) Uani d 1 . .
H H19 -0.115281 0.032565 -0.050327 0.047 Uiso calc 1 . .
C C20 -0.0162(4) 0.1362(3) 0.0587(3) 0.0319(9) Uani d 1 . .
H H20 -0.080260 0.138343 0.098267 0.038 Uiso calc 1 . .
C C21 0.5482(4) 0.1092(3) 0.3277(3) 0.0251(8) Uani d 1 . .
C C22 0.6764(4) 0.0788(3) 0.3597(3) 0.0301(9) Uani d 1 . .
H H22 0.743880 0.131644 0.367930 0.036 Uiso calc 1 . .
C C23 0.7048(4) -0.0261(3) 0.3790(3) 0.0318(9) Uani d 1 . .
H H23 0.791833 -0.044842 0.399777 0.038 Uiso calc 1 . .
C C24 0.6079(4) -0.1051(3) 0.3685(3) 0.0296(9) Uani d 1 . .
H H24 0.628426 -0.177823 0.380396 0.036 Uiso calc 1 . .
C C25 0.4811(4) -0.0761(3) 0.3405(3) 0.0259(8) Uani d 1 . .
H H25 0.414633 -0.129621 0.334423 0.031 Uiso calc 1 . .
C C26 0.4483(4) 0.0312(3) 0.3209(3) 0.0228(8) Uani d 1 . .
C C27 0.3136(4) 0.0583(3) 0.2996(3) 0.0237(9) Uani d 1 . .
C C28 0.2135(4) -0.0254(3) 0.3047(3) 0.0236(8) Uani d 1 . .
C C29 0.1823(5) -0.0492(4) 0.3935(3) 0.0364(10) Uani d 1 . .
H H29 0.228423 -0.014493 0.452735 0.044 Uiso calc 1 . .
C C30 0.0849(5) -0.1229(4) 0.3958(4) 0.0451(11) Uani d 1 . .
H H30 0.063859 -0.138161 0.456666 0.054 Uiso calc 1 . .
C C31 0.0176(4) -0.1748(3) 0.3107(3) 0.0385(10) Uani d 1 . .
H H31 -0.050883 -0.224176 0.312653 0.046 Uiso calc 1 . .
C C32 0.0504(4) -0.1546(3) 0.2235(3) 0.0359(10) Uani d 1 . .
H H32 0.006985 -0.192766 0.165062 0.043 Uiso calc 1 . .
C C33 0.1469(4) -0.0786(3) 0.2194(3) 0.0311(9) Uani d 1 . .
H H33 0.166833 -0.063435 0.158240 0.043(13) Uiso calc 1 . .
C C34 0.1424(3) 0.1882(3) 0.2728(3) 0.0238(8) Uani d 1 . .
H H34 0.084508 0.122567 0.258456 0.029 Uiso calc 1 . .
C C35 0.1209(4) 0.2499(3) 0.3661(3) 0.0264(8) Uani d 1 . .
C C36 0.2198(4) 0.2979(3) 0.4362(3) 0.0333(9) Uani d 1 . .
H H36 0.306767 0.287389 0.429923 0.040 Uiso calc 1 . .
C C37 0.1917(5) 0.3609(4) 0.5147(3) 0.0458(12) Uani d 1 . .
H H37 0.259905 0.393668 0.562048 0.055 Uiso calc 1 . .
C C38 0.0672(5) 0.3770(5) 0.5259(3) 0.0483(12) Uani d 1 . .
H H38 0.049334 0.419475 0.581071 0.058 Uiso calc 1 . .
C C39 -0.0320(4) 0.3310(4) 0.4564(3) 0.0412(11) Uani d 1 . .
H H39 -0.118763 0.342851 0.462726 0.049 Uiso calc 1 . .
C C40 -0.0048(4) 0.2682(4) 0.3783(3) 0.0335(9) Uani d 1 . .
H H40 -0.073736 0.236287 0.331046 0.040 Uiso calc 1 . .
Ni Ni2 0.76182(4) 0.73251(4) 0.75057(4) 0.03064(13) Uani d 1 . .
O O3 0.8974(3) 0.8003(3) 0.7123(3) 0.0482(9) Uani d 1 . .
O O4 0.8745(3) 0.6230(3) 0.7739(3) 0.0488(9) Uani d 1 . .
N N3 0.6493(3) 0.8439(3) 0.7226(2) 0.0240(7) Uani d 1 . .
N N4 0.6308(3) 0.6619(3) 0.7954(2) 0.0238(7) Uani d 1 . .
C C41 0.9027(4) 0.8977(3) 0.6847(3) 0.0299(9) Uani d 1 . .
C C42 1.0197(4) 0.9319(3) 0.6587(3) 0.0342(9) Uani d 1 . .
H H42 1.088542 0.883083 0.660401 0.041 Uiso calc 1 . .
C C43 1.0345(4) 1.0333(4) 0.6314(3) 0.0361(10) Uani d 1 . .
H H43 1.113548 1.054349 0.614516 0.043 Uiso calc 1 . .
C C44 0.9363(4) 1.1065(4) 0.6279(3) 0.0376(10) Uani d 1 . .
H H44 0.948139 1.177284 0.609017 0.045 Uiso calc 1 . .
C C45 0.8213(4) 1.0760(3) 0.6520(3) 0.0309(9) Uani d 1 . .
H H45 0.754196 1.126574 0.649777 0.037 Uiso calc 1 . .
C C46 0.8010(4) 0.9712(3) 0.6798(3) 0.0265(9) Uani d 1 . .
C C47 0.6754(4) 0.9404(3) 0.6985(3) 0.0235(8) Uani d 1 . .
C C48 0.5721(4) 1.0231(3) 0.6894(3) 0.0253(8) Uani d 1 . .
C C49 0.5034(4) 1.0435(3) 0.5978(3) 0.0309(9) Uani d 1 . .
H H49 0.522221 1.006171 0.540404 0.037 Uiso calc 1 . .
C C50 0.4073(4) 1.1189(3) 0.5917(4) 0.0433(12) Uani d 1 . .
H H50 0.360494 1.133869 0.529553 0.052 Uiso calc 1 . .
C C51 0.3789(4) 1.1725(3) 0.6746(4) 0.0429(11) Uani d 1 . .
H H51 0.311755 1.223156 0.669524 0.051 Uiso calc 1 . .
C C52 0.4476(4) 1.1526(3) 0.7649(3) 0.0376(10) Uani d 1 . .
H H52 0.428117 1.190581 0.821800 0.045 Uiso calc 1 . .
C C53 0.5448(4) 1.0779(3) 0.7738(3) 0.0292(8) Uani d 1 . .
H H53 0.592042 1.064370 0.836146 0.035 Uiso calc 1 . .
C C54 0.5159(3) 0.8106(3) 0.7261(3) 0.0223(7) Uani d 1 . .
H H54 0.466708 0.875924 0.741805 0.027 Uiso calc 1 . .
C C55 0.4477(4) 0.7533(3) 0.6300(3) 0.0254(8) Uani d 1 . .
C C56 0.5045(4) 0.7357(3) 0.5492(3) 0.0325(9) Uani d 1 . .
H H56 0.590245 0.760853 0.551713 0.039 Uiso calc 1 . .
C C57 0.4373(5) 0.6815(4) 0.4638(3) 0.0415(11) Uani d 1 . .
H H57 0.477314 0.669750 0.408551 0.050 Uiso calc 1 . .
C C58 0.3139(5) 0.6451(4) 0.4593(3) 0.0483(12) Uani d 1 . .
H H58 0.267934 0.607989 0.401157 0.058 Uiso calc 1 . .
C C59 0.2565(5) 0.6628(5) 0.5400(4) 0.0516(13) Uani d 1 . .
H H59 0.170973 0.636969 0.537180 0.062 Uiso calc 1 . .
C C60 0.3213(4) 0.7171(4) 0.6241(3) 0.0375(10) Uani d 1 . .
H H60 0.279805 0.730052 0.678447 0.045 Uiso calc 1 . .
C C61 0.8470(4) 0.5231(3) 0.7877(3) 0.0304(9) Uani d 1 . .
C C62 0.9459(4) 0.4474(3) 0.7869(3) 0.0341(9) Uani d 1 . .
H H62 1.026662 0.470310 0.774143 0.041 Uiso calc 1 . .
C C63 0.9276(4) 0.3417(3) 0.8041(3) 0.0337(9) Uani d 1 . .
H H63 0.995831 0.292614 0.803543 0.040 Uiso calc 1 . .
C C64 0.8092(4) 0.3052(3) 0.8226(3) 0.0352(10) Uani d 1 . .
H H64 0.796954 0.232151 0.835520 0.042 Uiso calc 1 . .
C C65 0.7116(4) 0.3769(3) 0.8216(3) 0.0300(9) Uani d 1 . .
H H65 0.630713 0.351692 0.832403 0.036 Uiso calc 1 . .
C C66 0.7262(4) 0.4867(3) 0.8052(3) 0.0233(8) Uani d 1 . .
C C67 0.6232(3) 0.5606(3) 0.8118(3) 0.0218(8) Uani d 1 . .
C C68 0.5042(3) 0.5155(3) 0.8391(3) 0.0212(7) Uani d 1 . .
C C69 0.4970(4) 0.5023(3) 0.9357(3) 0.0307(9) Uani d 1 . .
H H69 0.565764 0.527673 0.986355 0.037 Uiso calc 1 . .
C C70 0.3899(4) 0.4524(4) 0.9583(3) 0.0361(10) Uani d 1 . .
H H70 0.385847 0.443278 1.024554 0.043 Uiso calc 1 . .
C C71 0.2892(4) 0.4157(3) 0.8856(3) 0.0293(9) Uani d 1 . .
H H71 0.216361 0.380685 0.901379 0.035 Uiso calc 1 . .
C C72 0.2950(4) 0.4304(3) 0.7896(3) 0.0284(9) Uani d 1 . .
H H72 0.225185 0.406369 0.739259 0.034 Uiso calc 1 . .
C C73 0.4012(4) 0.4795(3) 0.7662(3) 0.0268(8) Uani d 1 . .
H H73 0.404223 0.488871 0.699874 0.032 Uiso calc 1 . .
C C74 0.5280(3) 0.7367(3) 0.8108(3) 0.0223(7) Uani d 1 . .
H H74 0.445604 0.694473 0.805312 0.027 Uiso calc 1 . .
C C75 0.5567(4) 0.8020(3) 0.9096(3) 0.0256(8) Uani d 1 . .
C C76 0.6752(4) 0.8066(3) 0.9710(3) 0.0333(9) Uani d 1 . .
H H76 0.743909 0.766005 0.952999 0.040 Uiso calc 1 . .
C C77 0.6946(4) 0.8702(4) 1.0589(3) 0.0407(10) Uani d 1 . .
H H77 0.776678 0.872822 1.100339 0.049 Uiso calc 1 . .
C C78 0.5963(5) 0.9292(4) 1.0863(3) 0.0404(11) Uani d 1 . .
H H78 0.610292 0.972316 1.146523 0.048 Uiso calc 1 . .
C C79 0.4772(4) 0.9257(3) 1.0260(3) 0.0378(10) Uani d 1 . .
H H79 0.408963 0.966589 1.044592 0.045 Uiso calc 1 . .
C C80 0.4572(4) 0.8626(3) 0.9382(3) 0.0310(9) Uani d 1 . .
H H80 0.375001 0.860397 0.896971 0.037 Uiso calc 1 . .
O O5 1.1514(3) 0.7195(4) 0.8009(2) 0.0552(10) Uani d 1 . .
H H5A 1.073735 0.722717 0.774226 0.083 Uiso calc 1 . .
C C81 1.1594(4) 0.6932(4) 0.8981(3) 0.0397(10) Uani d 1 . .
H H81A 1.250577 0.682702 0.927315 0.048 Uiso calc 1 . .
H H81B 1.111845 0.624147 0.898573 0.048 Uiso calc 1 . .
C C82 1.1053(5) 0.7794(4) 0.9591(4) 0.0518(13) Uani d 1 . .
H H82A 1.014279 0.788522 0.931638 0.078 Uiso calc 1 . .
H H82B 1.152657 0.847727 0.959489 0.078 Uiso calc 1 . .
H H82C 1.113520 0.758244 1.026066 0.078 Uiso calc 1 . .
O O6 0.6563(3) 0.4437(3) 0.4264(3) 0.0631(10) Uani d 1 . .
H H6 0.616468 0.410607 0.374902 0.095 Uiso calc 1 . .
C C83 0.5878(6) 0.4284(5) 0.5061(5) 0.0665(16) Uani d 1 . .
H H83A 0.603680 0.492021 0.554258 0.080 Uiso calc 1 . .
H H83B 0.494265 0.422062 0.480240 0.080 Uiso calc 1 . .
C C84 0.6300(7) 0.3319(5) 0.5538(4) 0.0633(15) Uani d 1 . .
H H84A 0.615917 0.269109 0.505871 0.095 Uiso calc 1 . .
H H84B 0.580757 0.321610 0.605480 0.095 Uiso calc 1 . .
H H84C 0.721670 0.339712 0.582326 0.095 Uiso calc 1 . .
O O8 0.7474(5) 0.6486(4) 0.4071(3) 0.0781(13) Uani d 1 . .
H H8 0.721227 0.584799 0.409037 0.117 Uiso calc 1 . .
C C87 0.8313(9) 0.6751(7) 0.4834(5) 0.094(2) Uani d 1 . .
H H87A 0.781335 0.697657 0.534514 0.113 Uiso calc 0.64(4) A 1
H H87B 0.874004 0.741719 0.468923 0.113 Uiso calc 0.64(4) A 1
H H87C 0.804246 0.744197 0.512747 0.113 Uiso calc 0.36(4) A 2
H H87D 0.912800 0.690684 0.461343 0.113 Uiso calc 0.36(4) A 2
C C88 0.9232(19) 0.6179(17) 0.526(2) 0.136(11) Uani d 0.64(4) A 1
H H88A 0.986899 0.605775 0.484041 0.204 Uiso calc 0.64(4) A 1
H H88B 0.887977 0.548252 0.539026 0.204 Uiso calc 0.64(4) A 1
H H88C 0.964319 0.656465 0.588068 0.204 Uiso calc 0.64(4) A 1
C C89 0.862(3) 0.6013(15) 0.5640(17) 0.074(9) Uani d 0.36(4) A 2
H H89A 0.797807 0.608573 0.606047 0.110 Uiso calc 0.36(4) A 2
H H89B 0.947560 0.620675 0.602587 0.110 Uiso calc 0.36(4) A 2
H H89C 0.861724 0.526443 0.536042 0.110 Uiso calc 0.36(4) A 2
O O7 0.7395(3) 0.2614(3) 0.1992(2) 0.0543(9) Uani d 1 . .
H H7 0.675490 0.253105 0.225864 0.082 Uiso calc 1 . .
C C85 0.6989(4) 0.3014(4) 0.1065(3) 0.0400(10) Uani d 1 . .
H H85A 0.775200 0.316644 0.077524 0.048 Uiso calc 1 . .
H H85B 0.653937 0.370125 0.114508 0.048 Uiso calc 1 . .
C C86 0.6110(6) 0.2224(4) 0.0389(4) 0.0546(13) Uani d 1 . .
H H86A 0.584629 0.252714 -0.024268 0.065 Uiso calc 1 . .
H H86B 0.534772 0.208026 0.066924 0.065 Uiso calc 1 . .
H H86C 0.655914 0.154869 0.029670 0.065 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O2 . . 83.98(12) ?
O1 Ni1 N1 . . 94.47(13) yes
O1 Ni1 N2 . . 176.84(15) ?
O2 Ni1 N1 . . 178.39(14) ?
O2 Ni1 N2 . . 94.11(13) yes
N2 Ni1 N1 . . 87.42(14) yes
C1 O1 Ni1 . . 127.4(2) ?
C21 O2 Ni1 . . 127.3(3) ?
C7 N1 Ni1 . . 127.8(3) ?
C7 N1 C14 . . 120.3(3) ?
C14 N1 Ni1 . . 111.7(2) ?
C27 N2 Ni1 . . 128.5(3) ?
C27 N2 C34 . . 121.1(3) ?
C34 N2 Ni1 . . 110.4(2) ?
O1 C1 C2 . . 117.0(3) ?
O1 C1 C6 . . 124.5(3) ?
C2 C1 C6 . . 118.5(3) ?
C1 C2 H2 . . 119.5 ?
C3 C2 C1 . . 121.1(4) ?
C3 C2 H2 . . 119.5 ?
C2 C3 H3 . . 119.7 ?
C2 C3 C4 . . 120.6(4) ?
C4 C3 H3 . . 119.7 ?
C3 C4 H4 . . 120.2 ?
C5 C4 C3 . . 119.7(4) ?
C5 C4 H4 . . 120.2 ?
C4 C5 H5 . . 119.2 ?
C4 C5 C6 . . 121.6(4) ?
C6 C5 H5 . . 119.2 ?
C1 C6 C7 . . 121.5(3) ?
C5 C6 C1 . . 118.4(3) ?
C5 C6 C7 . . 119.9(3) ?
N1 C7 C6 . . 122.5(3) ?
N1 C7 C8 . . 120.8(3) ?
C6 C7 C8 . . 116.6(3) ?
C9 C8 C7 . . 121.0(3) ?
C9 C8 C13 . . 120.0(3) ?
C13 C8 C7 . . 118.8(3) ?
C8 C9 H9 . . 120.2 ?
C8 C9 C10 . . 119.6(4) ?
C10 C9 H9 . . 120.2 ?
C9 C10 H10 . . 119.8 ?
C11 C10 C9 . . 120.3(4) ?
C11 C10 H10 . . 119.8 ?
C10 C11 H11 . . 119.9 ?
C10 C11 C12 . . 120.3(4) ?
C12 C11 H11 . . 119.9 ?
C11 C12 H12 . . 120.1 ?
C11 C12 C13 . . 119.8(4) ?
C13 C12 H12 . . 120.1 ?
C8 C13 H13 . . 120.0 ?
C12 C13 C8 . . 120.1(4) ?
C12 C13 H13 . . 120.0 ?
N1 C14 H14 . . 109.2 ?
N1 C14 C15 . . 113.0(3) ?
N1 C14 C34 . . 104.3(3) ?
C15 C14 H14 . . 109.2 ?
C15 C14 C34 . . 111.9(3) ?
C34 C14 H14 . . 109.2 ?
C16 C15 C14 . . 123.7(3) ?
C20 C15 C14 . . 117.5(3) ?
C20 C15 C16 . . 118.8(4) ?
C15 C16 H16 . . 119.9 ?
C17 C16 C15 . . 120.2(4) ?
C17 C16 H16 . . 119.9 ?
C16 C17 H17 . . 119.6 ?
C18 C17 C16 . . 120.9(4) ?
C18 C17 H17 . . 119.6 ?
C17 C18 H18 . . 120.2 ?
C17 C18 C19 . . 119.6(4) ?
C19 C18 H18 . . 120.2 ?
C18 C19 H19 . . 119.9 ?
C18 C19 C20 . . 120.1(4) ?
C20 C19 H19 . . 119.9 ?
C15 C20 C19 . . 120.5(4) ?
C15 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
O2 C21 C22 . . 116.9(3) ?
O2 C21 C26 . . 124.2(3) ?
C26 C21 C22 . . 118.8(4) ?
C21 C22 H22 . . 119.5 ?
C23 C22 C21 . . 121.0(4) ?
C23 C22 H22 . . 119.5 ?
C22 C23 H23 . . 119.6 ?
C22 C23 C24 . . 120.9(4) ?
C24 C23 H23 . . 119.6 ?
C23 C24 H24 . . 120.5 ?
C25 C24 C23 . . 119.0(4) ?
C25 C24 H24 . . 120.5 ?
C24 C25 H25 . . 119.2 ?
C24 C25 C26 . . 121.5(4) ?
C26 C25 H25 . . 119.2 ?
C21 C26 C25 . . 118.6(4) ?
C21 C26 C27 . . 122.4(4) ?
C25 C26 C27 . . 118.9(4) ?
N2 C27 C26 . . 121.4(4) ?
N2 C27 C28 . . 119.1(4) ?
C26 C27 C28 . . 119.5(3) ?
C29 C28 C27 . . 121.5(3) ?
C33 C28 C27 . . 119.6(3) ?
C33 C28 C29 . . 118.9(4) ?
C28 C29 H29 . . 119.8 ?
C30 C29 C28 . . 120.3(4) ?
C30 C29 H29 . . 119.8 ?
C29 C30 H30 . . 119.7 ?
C29 C30 C31 . . 120.7(4) ?
C31 C30 H30 . . 119.7 ?
C30 C31 H31 . . 120.3 ?
C32 C31 C30 . . 119.4(4) ?
C32 C31 H31 . . 120.3 ?
C31 C32 H32 . . 119.6 ?
C31 C32 C33 . . 120.8(4) ?
C33 C32 H32 . . 119.6 ?
C28 C33 C32 . . 119.9(4) ?
C28 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
N2 C34 C14 . . 105.7(3) ?
N2 C34 H34 . . 109.7 ?
N2 C34 C35 . . 112.0(3) ?
C14 C34 H34 . . 109.7 ?
C35 C34 C14 . . 109.9(3) ?
C35 C34 H34 . . 109.7 ?
C36 C35 C34 . . 123.5(3) ?
C36 C35 C40 . . 117.9(4) ?
C40 C35 C34 . . 118.4(3) ?
C35 C36 H36 . . 120.0 ?
C37 C36 C35 . . 120.0(4) ?
C37 C36 H36 . . 120.0 ?
C36 C37 H37 . . 119.4 ?
C38 C37 C36 . . 121.3(4) ?
C38 C37 H37 . . 119.4 ?
C37 C38 H38 . . 120.3 ?
C37 C38 C39 . . 119.4(4) ?
C39 C38 H38 . . 120.3 ?
C38 C39 H39 . . 120.2 ?
C40 C39 C38 . . 119.6(4) ?
C40 C39 H39 . . 120.2 ?
C35 C40 H40 . . 119.1 ?
C39 C40 C35 . . 121.8(4) ?
C39 C40 H40 . . 119.1 ?
O3 Ni2 N3 . . 94.70(13) yes
O3 Ni2 N4 . . 176.86(16) ?
O4 Ni2 O3 . . 83.89(13) ?
O4 Ni2 N3 . . 177.94(16) ?
O4 Ni2 N4 . . 93.95(13) yes
N3 Ni2 N4 . . 87.52(14) yes
C41 O3 Ni2 . . 127.9(3) ?
C61 O4 Ni2 . . 127.1(3) ?
C47 N3 Ni2 . . 127.8(3) ?
C47 N3 C54 . . 120.8(3) ?
C54 N3 Ni2 . . 111.4(2) ?
C67 N4 Ni2 . . 127.8(3) ?
C67 N4 C74 . . 121.1(3) ?
C74 N4 Ni2 . . 111.1(2) ?
O3 C41 C42 . . 117.2(4) ?
O3 C41 C46 . . 124.4(4) ?
C46 C41 C42 . . 118.4(4) ?
C41 C42 H42 . . 119.5 ?
C43 C42 C41 . . 120.9(4) ?
C43 C42 H42 . . 119.5 ?
C42 C43 H43 . . 119.4 ?
C42 C43 C44 . . 121.1(4) ?
C44 C43 H43 . . 119.4 ?
C43 C44 H44 . . 120.2 ?
C45 C44 C43 . . 119.5(4) ?
C45 C44 H44 . . 120.2 ?
C44 C45 H45 . . 119.3 ?
C44 C45 C46 . . 121.3(4) ?
C46 C45 H45 . . 119.3 ?
C41 C46 C47 . . 121.9(4) ?
C45 C46 C41 . . 118.6(4) ?
C45 C46 C47 . . 119.4(4) ?
N3 C47 C46 . . 122.6(4) ?
N3 C47 C48 . . 119.1(3) ?
C46 C47 C48 . . 118.3(3) ?
C49 C48 C47 . . 120.2(3) ?
C49 C48 C53 . . 120.6(4) ?
C53 C48 C47 . . 119.1(3) ?
C48 C49 H49 . . 120.5 ?
C50 C49 C48 . . 119.0(4) ?
C50 C49 H49 . . 120.5 ?
C49 C50 H50 . . 119.6 ?
C51 C50 C49 . . 120.7(4) ?
C51 C50 H50 . . 119.6 ?
C50 C51 H51 . . 120.0 ?
C50 C51 C52 . . 120.1(4) ?
C52 C51 H51 . . 120.0 ?
C51 C52 H52 . . 119.6 ?
C51 C52 C53 . . 120.8(4) ?
C53 C52 H52 . . 119.6 ?
C48 C53 H53 . . 120.6 ?
C52 C53 C48 . . 118.8(4) ?
C52 C53 H53 . . 120.6 ?
N3 C54 H54 . . 109.2 ?
N3 C54 C55 . . 112.2(3) ?
N3 C54 C74 . . 105.1(3) ?
C55 C54 H54 . . 109.2 ?
C55 C54 C74 . . 112.0(3) ?
C74 C54 H54 . . 109.2 ?
C56 C55 C54 . . 123.5(3) ?
C56 C55 C60 . . 118.7(4) ?
C60 C55 C54 . . 117.8(3) ?
C55 C56 H56 . . 119.7 ?
C55 C56 C57 . . 120.6(4) ?
C57 C56 H56 . . 119.7 ?
C56 C57 H57 . . 119.9 ?
C58 C57 C56 . . 120.2(4) ?
C58 C57 H57 . . 119.9 ?
C57 C58 H58 . . 120.3 ?
C57 C58 C59 . . 119.4(4) ?
C59 C58 H58 . . 120.3 ?
C58 C59 H59 . . 119.5 ?
C60 C59 C58 . . 120.9(4) ?
C60 C59 H59 . . 119.5 ?
C55 C60 H60 . . 119.9 ?
C59 C60 C55 . . 120.2(4) ?
C59 C60 H60 . . 119.9 ?
O4 C61 C62 . . 117.2(4) ?
O4 C61 C66 . . 124.4(4) ?
C62 C61 C66 . . 118.4(4) ?
C61 C62 H62 . . 119.3 ?
C63 C62 C61 . . 121.4(4) ?
C63 C62 H62 . . 119.3 ?
C62 C63 H63 . . 119.7 ?
C62 C63 C64 . . 120.7(4) ?
C64 C63 H63 . . 119.7 ?
C63 C64 H64 . . 120.6 ?
C65 C64 C63 . . 118.7(4) ?
C65 C64 H64 . . 120.6 ?
C64 C65 H65 . . 118.7 ?
C64 C65 C66 . . 122.7(4) ?
C66 C65 H65 . . 118.7 ?
C61 C66 C67 . . 121.3(4) ?
C65 C66 C61 . . 118.1(4) ?
C65 C66 C67 . . 120.5(4) ?
N4 C67 C66 . . 122.9(3) ?
N4 C67 C68 . . 120.3(3) ?
C66 C67 C68 . . 116.9(3) ?
C69 C68 C67 . . 121.3(3) ?
C69 C68 C73 . . 118.8(3) ?
C73 C68 C67 . . 119.7(3) ?
C68 C69 H69 . . 119.9 ?
C70 C69 C68 . . 120.2(4) ?
C70 C69 H69 . . 119.9 ?
C69 C70 H70 . . 119.7 ?
C71 C70 C69 . . 120.5(4) ?
C71 C70 H70 . . 119.7 ?
C70 C71 H71 . . 120.3 ?
C70 C71 C72 . . 119.4(4) ?
C72 C71 H71 . . 120.3 ?
C71 C72 H72 . . 119.7 ?
C73 C72 C71 . . 120.5(4) ?
C73 C72 H72 . . 119.7 ?
C68 C73 H73 . . 119.8 ?
C72 C73 C68 . . 120.5(4) ?
C72 C73 H73 . . 119.8 ?
N4 C74 C54 . . 104.9(3) ?
N4 C74 H74 . . 109.1 ?
N4 C74 C75 . . 113.0(3) ?
C54 C74 H74 . . 109.1 ?
C75 C74 C54 . . 111.4(3) ?
C75 C74 H74 . . 109.1 ?
C76 C75 C74 . . 124.0(3) ?
C76 C75 C80 . . 118.4(4) ?
C80 C75 C74 . . 117.6(3) ?
C75 C76 H76 . . 119.7 ?
C75 C76 C77 . . 120.6(4) ?
C77 C76 H76 . . 119.7 ?
C76 C77 H77 . . 119.7 ?
C78 C77 C76 . . 120.6(4) ?
C78 C77 H77 . . 119.7 ?
C77 C78 H78 . . 120.1 ?
C77 C78 C79 . . 119.8(4) ?
C79 C78 H78 . . 120.1 ?
C78 C79 H79 . . 120.1 ?
C78 C79 C80 . . 119.9(4) ?
C80 C79 H79 . . 120.1 ?
C75 C80 H80 . . 119.6 ?
C79 C80 C75 . . 120.8(4) ?
C79 C80 H80 . . 119.6 ?
C81 O5 H5A . . 109.5 ?
O5 C81 H81A . . 109.2 ?
O5 C81 H81B . . 109.2 ?
O5 C81 C82 . . 112.2(4) ?
H81A C81 H81B . . 107.9 ?
C82 C81 H81A . . 109.2 ?
C82 C81 H81B . . 109.2 ?
C81 C82 H82A . . 109.5 ?
C81 C82 H82B . . 109.5 ?
C81 C82 H82C . . 109.5 ?
H82A C82 H82B . . 109.5 ?
H82A C82 H82C . . 109.5 ?
H82B C82 H82C . . 109.5 ?
C83 O6 H6 . . 109.5 ?
O6 C83 H83A . . 109.5 ?
O6 C83 H83B . . 109.5 ?
H83A C83 H83B . . 108.1 ?
C84 C83 O6 . . 110.7(5) ?
C84 C83 H83A . . 109.5 ?
C84 C83 H83B . . 109.5 ?
C83 C84 H84A . . 109.5 ?
C83 C84 H84B . . 109.5 ?
C83 C84 H84C . . 109.5 ?
H84A C84 H84B . . 109.5 ?
H84A C84 H84C . . 109.5 ?
H84B C84 H84C . . 109.5 ?
C87 O8 H8 . . 109.5 ?
O8 C87 H87A . . 105.2 ?
O8 C87 H87B . . 105.2 ?
O8 C87 H87C . . 107.0 ?
O8 C87 H87D . . 107.0 ?
O8 C87 C88 . . 128.4(11) ?
O8 C87 C89 . . 121.4(11) ?
H87A C87 H87B . . 105.9 ?
H87C C87 H87D . . 106.7 ?
C88 C87 H87A . . 105.2 ?
C88 C87 H87B . . 105.2 ?
C89 C87 H87C . . 107.0 ?
C89 C87 H87D . . 107.0 ?
C87 C88 H88A . . 109.5 ?
C87 C88 H88B . . 109.5 ?
C87 C88 H88C . . 109.5 ?
H88A C88 H88B . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
C87 C89 H89A . . 109.5 ?
C87 C89 H89B . . 109.5 ?
C87 C89 H89C . . 109.5 ?
H89A C89 H89B . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
C85 O7 H7 . . 109.5 ?
O7 C85 H85A . . 109.3 ?
O7 C85 H85B . . 109.3 ?
O7 C85 C86 . . 111.6(4) ?
H85A C85 H85B . . 108.0 ?
C86 C85 H85A . . 109.3 ?
C86 C85 H85B . . 109.3 ?
C85 C86 H86A . . 109.5 ?
C85 C86 H86B . . 109.5 ?
C85 C86 H86C . . 109.5 ?
H86A C86 H86B . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . 1.828(3) yes
Ni1 O2 . 1.833(3) yes
Ni1 N1 . 1.863(3) yes
Ni1 N2 . 1.852(3) yes
O1 C1 . 1.315(5) ?
O2 C21 . 1.315(5) ?
N1 C7 . 1.298(5) ?
N1 C14 . 1.478(5) ?
N2 C27 . 1.314(5) ?
N2 C34 . 1.480(5) ?
C1 C2 . 1.407(5) ?
C1 C6 . 1.420(5) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.380(5) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.386(6) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.368(5) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.417(5) ?
C6 C7 . 1.458(5) ?
C7 C8 . 1.499(5) ?
C8 C9 . 1.386(5) ?
C8 C13 . 1.391(5) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.387(5) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.379(6) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.384(6) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.384(5) ?
C13 H13 . 0.9500 ?
C14 H14 . 1.0000 ?
C14 C15 . 1.520(5) ?
C14 C34 . 1.530(5) ?
C15 C16 . 1.388(5) ?
C15 C20 . 1.387(5) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.387(6) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.372(7) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.375(7) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.394(6) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.412(5) ?
C21 C26 . 1.412(5) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.375(6) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.392(6) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.387(6) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.414(5) ?
C26 C27 . 1.450(6) ?
C27 C28 . 1.491(5) ?
C28 C29 . 1.394(6) ?
C28 C33 . 1.385(5) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.378(6) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.378(7) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.368(6) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.394(6) ?
C33 H33 . 0.9500 ?
C34 H34 . 1.0000 ?
C34 C35 . 1.518(5) ?
C35 C36 . 1.390(5) ?
C35 C40 . 1.390(6) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.378(6) ?
C37 H37 . 0.9500 ?
C37 C38 . 1.370(7) ?
C38 H38 . 0.9500 ?
C38 C39 . 1.378(7) ?
C39 H39 . 0.9500 ?
C39 C40 . 1.370(6) ?
C40 H40 . 0.9500 ?
Ni2 O3 . 1.838(3) yes
Ni2 O4 . 1.826(3) yes
Ni2 N3 . 1.852(3) yes
Ni2 N4 . 1.860(3) yes
O3 C41 . 1.300(5) ?
O4 C61 . 1.307(5) ?
N3 C47 . 1.308(5) ?
N3 C54 . 1.478(5) ?
N4 C67 . 1.300(5) ?
N4 C74 . 1.472(5) ?
C41 C42 . 1.423(6) ?
C41 C46 . 1.413(6) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.358(6) ?
C43 H43 . 0.9500 ?
C43 C44 . 1.383(6) ?
C44 H44 . 0.9500 ?
C44 C45 . 1.378(6) ?
C45 H45 . 0.9500 ?
C45 C46 . 1.411(6) ?
C46 C47 . 1.454(6) ?
C47 C48 . 1.503(5) ?
C48 C49 . 1.394(6) ?
C48 C53 . 1.394(5) ?
C49 H49 . 0.9500 ?
C49 C50 . 1.385(6) ?
C50 H50 . 0.9500 ?
C50 C51 . 1.375(7) ?
C51 H51 . 0.9500 ?
C51 C52 . 1.378(7) ?
C52 H52 . 0.9500 ?
C52 C53 . 1.387(6) ?
C53 H53 . 0.9500 ?
C54 H54 . 1.0000 ?
C54 C55 . 1.523(5) ?
C54 C74 . 1.540(5) ?
C55 C56 . 1.379(5) ?
C55 C60 . 1.393(6) ?
C56 H56 . 0.9500 ?
C56 C57 . 1.393(6) ?
C57 H57 . 0.9500 ?
C57 C58 . 1.366(7) ?
C58 H58 . 0.9500 ?
C58 C59 . 1.381(7) ?
C59 H59 . 0.9500 ?
C59 C60 . 1.371(6) ?
C60 H60 . 0.9500 ?
C61 C62 . 1.415(5) ?
C61 C66 . 1.421(6) ?
C62 H62 . 0.9500 ?
C62 C63 . 1.370(6) ?
C63 H63 . 0.9500 ?
C63 C64 . 1.403(6) ?
C64 H64 . 0.9500 ?
C64 C65 . 1.369(6) ?
C65 H65 . 0.9500 ?
C65 C66 . 1.411(6) ?
C66 C67 . 1.442(5) ?
C67 C68 . 1.497(5) ?
C68 C69 . 1.389(5) ?
C68 C73 . 1.393(5) ?
C69 H69 . 0.9500 ?
C69 C70 . 1.385(6) ?
C70 H70 . 0.9500 ?
C70 C71 . 1.378(6) ?
C71 H71 . 0.9500 ?
C71 C72 . 1.381(6) ?
C72 H72 . 0.9500 ?
C72 C73 . 1.375(6) ?
C73 H73 . 0.9500 ?
C74 H74 . 1.0000 ?
C74 C75 . 1.527(5) ?
C75 C76 . 1.381(6) ?
C75 C80 . 1.400(5) ?
C76 H76 . 0.9500 ?
C76 C77 . 1.390(6) ?
C77 H77 . 0.9500 ?
C77 C78 . 1.373(6) ?
C78 H78 . 0.9500 ?
C78 C79 . 1.380(6) ?
C79 H79 . 0.9500 ?
C79 C80 . 1.386(6) ?
C80 H80 . 0.9500 ?
O5 H5A . 0.8400 ?
O5 C81 . 1.410(5) ?
C81 H81A . 0.9900 ?
C81 H81B . 0.9900 ?
C81 C82 . 1.502(6) ?
C82 H82A . 0.9800 ?
C82 H82B . 0.9800 ?
C82 H82C . 0.9800 ?
O6 H6 . 0.8400 ?
O6 C83 . 1.460(7) ?
C83 H83A . 0.9900 ?
C83 H83B . 0.9900 ?
C83 C84 . 1.449(8) ?
C84 H84A . 0.9800 ?
C84 H84B . 0.9800 ?
C84 H84C . 0.9800 ?
O8 H8 . 0.8400 ?
O8 C87 . 1.275(8) ?
C87 H87A . 0.9900 ?
C87 H87B . 0.9900 ?
C87 H87C . 0.9900 ?
C87 H87D . 0.9900 ?
C87 C88 . 1.293(17) ?
C87 C89 . 1.50(2) ?
C88 H88A . 0.9800 ?
C88 H88B . 0.9800 ?
C88 H88C . 0.9800 ?
C89 H89A . 0.9800 ?
C89 H89B . 0.9800 ?
C89 H89C . 0.9800 ?
O7 H7 . 0.8400 ?
O7 C85 . 1.418(5) ?
C85 H85A . 0.9900 ?
C85 H85B . 0.9900 ?
C85 C86 . 1.496(7) ?
C86 H86A . 0.9800 ?
C86 H86B . 0.9800 ?
C86 H86C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5A O3 . 0.84 2.17 2.964(5) 156 yes
O6 H6 O1 . 0.84 2.13 2.928(5) 158 yes
O8 H8 O6 . 0.84 1.92 2.760(6) 174 yes
O7 H7 O2 . 0.84 2.16 2.988(4) 170 yes
C60 H60 O5 1_455 0.95 2.384 3.312(6) 166 yes
C12 H12 O8 1_455 0.95 2.441 3.388(7) 175 yes
C40 H40 O7 1_455 0.95 2.482 3.328(5) 148 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 O1 C1 C2 . . . . 177.0(3) ?
Ni1 O1 C1 C6 . . . . -3.1(6) ?
Ni1 O2 C21 C22 . . . . 175.4(3) ?
Ni1 O2 C21 C26 . . . . -5.3(6) ?
Ni1 N1 C7 C6 . . . . 10.3(5) ?
Ni1 N1 C7 C8 . . . . -168.9(3) ?
Ni1 N1 C14 C15 . . . . -85.4(3) ?
Ni1 N1 C14 C34 . . . . 36.3(3) ?
Ni1 N2 C27 C26 . . . . 8.2(5) ?
Ni1 N2 C27 C28 . . . . -173.9(3) ?
Ni1 N2 C34 C14 . . . . 39.5(3) ?
Ni1 N2 C34 C35 . . . . -80.1(3) ?
O1 Ni1 O2 C21 . . . . -169.3(3) ?
O1 Ni1 N1 C7 . . . . -14.5(3) ?
O1 Ni1 N1 C14 . . . . 169.9(2) ?
O1 C1 C2 C3 . . . . 179.8(4) ?
O1 C1 C6 C5 . . . . 178.5(4) ?
O1 C1 C6 C7 . . . . -5.7(6) ?
O2 Ni1 O1 C1 . . . . -168.8(3) ?
O2 Ni1 N2 C27 . . . . -14.8(4) ?
O2 Ni1 N2 C34 . . . . 163.5(2) ?
O2 C21 C22 C23 . . . . -177.3(4) ?
O2 C21 C26 C25 . . . . 176.9(4) ?
O2 C21 C26 C27 . . . . -6.4(6) ?
N1 Ni1 O1 C1 . . . . 10.8(3) ?
N1 Ni1 N2 C27 . . . . 165.7(3) ?
N1 Ni1 N2 C34 . . . . -16.0(2) ?
N1 C14 C15 C16 . . . . 12.3(5) ?
N1 C14 C15 C20 . . . . -168.5(3) ?
N1 C14 C34 N2 . . . . -47.4(4) yes
N1 C14 C34 C35 . . . . 73.7(3) ?
N1 C7 C8 C9 . . . . -101.1(4) ?
N1 C7 C8 C13 . . . . 84.1(4) yes
N2 Ni1 O2 C21 . . . . 13.2(3) ?
N2 Ni1 N1 C7 . . . . 162.9(3) ?
N2 Ni1 N1 C14 . . . . -12.6(3) ?
N2 C27 C28 C29 . . . . -97.7(5) ?
N2 C27 C28 C33 . . . . 80.3(5) yes
N2 C34 C35 C36 . . . . 17.7(5) ?
N2 C34 C35 C40 . . . . -168.5(3) ?
C1 C2 C3 C4 . . . . 1.6(6) ?
C1 C6 C7 N1 . . . . 1.9(6) ?
C1 C6 C7 C8 . . . . -178.8(3) ?
C2 C1 C6 C5 . . . . -1.6(5) ?
C2 C1 C6 C7 . . . . 174.2(3) ?
C2 C3 C4 C5 . . . . -1.3(6) ?
C3 C4 C5 C6 . . . . -0.5(6) ?
C4 C5 C6 C1 . . . . 1.9(5) ?
C4 C5 C6 C7 . . . . -173.9(3) ?
C5 C6 C7 N1 . . . . 177.6(3) ?
C5 C6 C7 C8 . . . . -3.1(5) ?
C6 C1 C2 C3 . . . . -0.2(6) ?
C6 C7 C8 C9 . . . . 79.6(4) ?
C6 C7 C8 C13 . . . . -95.2(4) ?
C7 N1 C14 C15 . . . . 98.7(4) ?
C7 N1 C14 C34 . . . . -139.6(3) ?
C7 C8 C9 C10 . . . . -173.3(3) ?
C7 C8 C13 C12 . . . . 174.2(3) ?
C8 C9 C10 C11 . . . . -0.7(6) ?
C9 C8 C13 C12 . . . . -0.7(6) ?
C9 C10 C11 C12 . . . . -0.8(6) ?
C10 C11 C12 C13 . . . . 1.6(6) ?
C11 C12 C13 C8 . . . . -0.9(6) ?
C13 C8 C9 C10 . . . . 1.4(6) ?
C14 N1 C7 C6 . . . . -174.5(3) ?
C14 N1 C7 C8 . . . . 6.3(5) ?
C14 C15 C16 C17 . . . . 178.9(4) ?
C14 C15 C20 C19 . . . . -178.8(3) ?
C14 C34 C35 C36 . . . . -99.5(4) ?
C14 C34 C35 C40 . . . . 74.3(4) ?
C15 C14 C34 N2 . . . . 75.1(4) ?
C15 C14 C34 C35 . . . . -163.8(3) ?
C15 C16 C17 C18 . . . . 0.1(7) ?
C16 C15 C20 C19 . . . . 0.4(6) ?
C16 C17 C18 C19 . . . . 0.2(7) ?
C17 C18 C19 C20 . . . . -0.1(7) ?
C18 C19 C20 C15 . . . . -0.2(6) ?
C20 C15 C16 C17 . . . . -0.4(6) ?
C21 C22 C23 C24 . . . . -0.7(6) ?
C21 C26 C27 N2 . . . . 4.9(6) ?
C21 C26 C27 C28 . . . . -173.0(3) ?
C22 C21 C26 C25 . . . . -3.9(5) ?
C22 C21 C26 C27 . . . . 172.8(4) ?
C22 C23 C24 C25 . . . . -1.6(6) ?
C23 C24 C25 C26 . . . . 1.1(6) ?
C24 C25 C26 C21 . . . . 1.7(6) ?
C24 C25 C26 C27 . . . . -175.1(3) ?
C25 C26 C27 N2 . . . . -178.4(4) ?
C25 C26 C27 C28 . . . . 3.6(5) ?
C26 C21 C22 C23 . . . . 3.4(6) ?
C26 C27 C28 C29 . . . . 80.3(5) ?
C26 C27 C28 C33 . . . . -101.7(4) ?
C27 N2 C34 C14 . . . . -142.1(3) ?
C27 N2 C34 C35 . . . . 98.3(4) ?
C27 C28 C29 C30 . . . . 176.7(4) ?
C27 C28 C33 C32 . . . . -178.1(4) ?
C28 C29 C30 C31 . . . . 0.6(7) ?
C29 C28 C33 C32 . . . . 0.0(6) ?
C29 C30 C31 C32 . . . . 1.6(7) ?
C30 C31 C32 C33 . . . . -3.0(7) ?
C31 C32 C33 C28 . . . . 2.2(6) ?
C33 C28 C29 C30 . . . . -1.3(6) ?
C34 N2 C27 C26 . . . . -169.9(3) ?
C34 N2 C27 C28 . . . . 8.1(5) ?
C34 C14 C15 C16 . . . . -105.1(4) ?
C34 C14 C15 C20 . . . . 74.1(4) ?
C34 C35 C36 C37 . . . . 174.1(4) ?
C34 C35 C40 C39 . . . . -174.3(4) ?
C35 C36 C37 C38 . . . . 0.4(7) ?
C36 C35 C40 C39 . . . . -0.2(6) ?
C36 C37 C38 C39 . . . . -1.2(8) ?
C37 C38 C39 C40 . . . . 1.3(8) ?
C38 C39 C40 C35 . . . . -0.6(7) ?
C40 C35 C36 C37 . . . . 0.3(6) ?
Ni2 O3 C41 C42 . . . . 179.8(3) ?
Ni2 O3 C41 C46 . . . . 0.4(7) ?
Ni2 O4 C61 C62 . . . . 168.8(3) ?
Ni2 O4 C61 C66 . . . . -12.6(7) ?
Ni2 N3 C47 C46 . . . . 6.8(5) ?
Ni2 N3 C47 C48 . . . . -173.3(3) ?
Ni2 N3 C54 C55 . . . . -85.0(3) ?
Ni2 N3 C54 C74 . . . . 36.9(3) ?
Ni2 N4 C67 C66 . . . . 5.9(5) ?
Ni2 N4 C67 C68 . . . . -174.3(3) ?
Ni2 N4 C74 C54 . . . . 38.2(3) ?
Ni2 N4 C74 C75 . . . . -83.4(3) ?
O3 Ni2 O4 C61 . . . . -164.7(4) ?
O3 Ni2 N3 C47 . . . . -8.7(4) ?
O3 Ni2 N3 C54 . . . . 168.7(3) ?
O3 C41 C42 C43 . . . . -178.3(4) ?
O3 C41 C46 C45 . . . . 177.7(4) ?
O3 C41 C46 C47 . . . . -4.9(7) ?
O4 Ni2 O3 C41 . . . . -176.3(4) ?
O4 Ni2 N4 C67 . . . . -14.4(3) ?
O4 Ni2 N4 C74 . . . . 166.3(3) ?
O4 C61 C62 C63 . . . . 177.6(4) ?
O4 C61 C66 C65 . . . . -178.2(4) ?
O4 C61 C66 C67 . . . . -1.6(7) ?
N3 Ni2 O3 C41 . . . . 5.2(4) ?
N3 Ni2 N4 C67 . . . . 164.2(3) ?
N3 Ni2 N4 C74 . . . . -15.2(3) ?
N3 C54 C55 C56 . . . . -0.5(5) ?
N3 C54 C55 C60 . . . . 179.6(3) ?
N3 C54 C74 N4 . . . . -46.9(3) yes
N3 C54 C74 C75 . . . . 75.7(3) ?
N3 C47 C48 C49 . . . . -99.9(5) ?
N3 C47 C48 C53 . . . . 79.2(5) yes
N4 Ni2 O4 C61 . . . . 17.6(4) ?
N4 Ni2 N3 C47 . . . . 169.0(3) ?
N4 Ni2 N3 C54 . . . . -13.5(2) ?
N4 C67 C68 C69 . . . . -98.7(4) ?
N4 C67 C68 C73 . . . . 85.4(4) yes
N4 C74 C75 C76 . . . . 11.4(5) ?
N4 C74 C75 C80 . . . . -170.1(3) ?
C41 C42 C43 C44 . . . . -0.1(7) ?
C41 C46 C47 N3 . . . . 1.2(6) ?
C41 C46 C47 C48 . . . . -178.6(4) ?
C42 C41 C46 C45 . . . . -1.7(6) ?
C42 C41 C46 C47 . . . . 175.6(4) ?
C42 C43 C44 C45 . . . . -0.3(7) ?
C43 C44 C45 C46 . . . . -0.3(7) ?
C44 C45 C46 C41 . . . . 1.3(6) ?
C44 C45 C46 C47 . . . . -176.1(4) ?
C45 C46 C47 N3 . . . . 178.6(4) ?
C45 C46 C47 C48 . . . . -1.3(5) ?
C46 C41 C42 C43 . . . . 1.2(6) ?
C46 C47 C48 C49 . . . . 80.0(5) ?
C46 C47 C48 C53 . . . . -100.9(4) ?
C47 N3 C54 C55 . . . . 92.7(4) ?
C47 N3 C54 C74 . . . . -145.4(3) ?
C47 C48 C49 C50 . . . . 179.0(4) ?
C47 C48 C53 C52 . . . . -178.7(4) ?
C48 C49 C50 C51 . . . . -0.6(7) ?
C49 C48 C53 C52 . . . . 0.4(6) ?
C49 C50 C51 C52 . . . . 1.1(7) ?
C50 C51 C52 C53 . . . . -0.8(7) ?
C51 C52 C53 C48 . . . . 0.1(6) ?
C53 C48 C49 C50 . . . . -0.1(6) ?
C54 N3 C47 C46 . . . . -170.5(3) ?
C54 N3 C47 C48 . . . . 9.4(5) ?
C54 C55 C56 C57 . . . . 179.2(4) ?
C54 C55 C60 C59 . . . . -178.5(4) ?
C54 C74 C75 C76 . . . . -106.4(4) ?
C54 C74 C75 C80 . . . . 72.1(4) ?
C55 C54 C74 N4 . . . . 75.2(4) ?
C55 C54 C74 C75 . . . . -162.2(3) ?
C55 C56 C57 C58 . . . . 0.1(7) ?
C56 C55 C60 C59 . . . . 1.6(7) ?
C56 C57 C58 C59 . . . . 0.1(8) ?
C57 C58 C59 C60 . . . . 0.6(8) ?
C58 C59 C60 C55 . . . . -1.4(8) ?
C60 C55 C56 C57 . . . . -0.9(6) ?
C61 C62 C63 C64 . . . . 0.4(7) ?
C61 C66 C67 N4 . . . . 5.0(6) ?
C61 C66 C67 C68 . . . . -174.8(3) ?
C62 C61 C66 C65 . . . . 0.4(6) ?
C62 C61 C66 C67 . . . . 176.9(4) ?
C62 C63 C64 C65 . . . . 1.0(6) ?
C63 C64 C65 C66 . . . . -1.7(6) ?
C64 C65 C66 C61 . . . . 1.0(6) ?
C64 C65 C66 C67 . . . . -175.6(4) ?
C65 C66 C67 N4 . . . . -178.5(4) ?
C65 C66 C67 C68 . . . . 1.6(5) ?
C66 C61 C62 C63 . . . . -1.0(7) ?
C66 C67 C68 C69 . . . . 81.1(5) ?
C66 C67 C68 C73 . . . . -94.8(4) ?
C67 N4 C74 C54 . . . . -141.2(3) ?
C67 N4 C74 C75 . . . . 97.2(4) ?
C67 C68 C69 C70 . . . . -174.7(4) ?
C67 C68 C73 C72 . . . . 175.1(3) ?
C68 C69 C70 C71 . . . . -0.3(6) ?
C69 C68 C73 C72 . . . . -0.9(6) ?
C69 C70 C71 C72 . . . . -0.8(7) ?
C70 C71 C72 C73 . . . . 1.1(6) ?
C71 C72 C73 C68 . . . . -0.2(6) ?
C73 C68 C69 C70 . . . . 1.2(6) ?
C74 N4 C67 C66 . . . . -174.9(3) ?
C74 N4 C67 C68 . . . . 5.0(5) ?
C74 C54 C55 C56 . . . . -118.4(4) ?
C74 C54 C55 C60 . . . . 61.7(4) ?
C74 C75 C76 C77 . . . . 178.4(4) ?
C74 C75 C80 C79 . . . . -178.5(4) ?
C75 C76 C77 C78 . . . . 0.2(7) ?
C76 C75 C80 C79 . . . . 0.1(6) ?
C76 C77 C78 C79 . . . . -0.2(7) ?
C77 C78 C79 C80 . . . . 0.1(7) ?
C78 C79 C80 C75 . . . . -0.1(6) ?
C80 C75 C76 C77 . . . . -0.1(6) ?
