##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_journal_data_validation_number     ?
_journal_date_recd_electronic     2019-09-30
_journal_date_accepted     2019-10-15
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2019
_journal_volume     75
_journal_issue     11
_journal_page_first     1768
_journal_page_last     1773
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989019014063
_journal_coeditor_code     SU5519
_publ_contact_author_name     'Andrei I. Fischer'
_publ_contact_author_address
;
Department of Inorganic Chemistry
St Petersburg State Institute of Technology
Moskovsky pr. 26
190013 St Petersburg
Russian Federation
;
_publ_contact_author_email     andreasfischer@mail.ru
_publ_contact_author_fax     '7(812)712-77-91'
_publ_section_title
;
Crystal structure of two dimeric nickel diphenylacetate complexes
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Nikiforov, A. A.' .
;
St Petersburg State Institute of Technology,
Moskovsky pr. 26
190013 St Petersburg
Russian Federation
Institute of Macromolecular Compounds
Russian Academy of Sciences
Bolshoy pr. 31
199004 St Petersburg
Russian Federation
;
    'Blinou, D. O.' .
;
St Petersburg State Institute of Technology,
Moskovsky pr. 26
190013 St Petersburg
Russian Federation
;
    'Dubrov, E. N.' .
;
St Petersburg State Institute of Technology,
Moskovsky pr. 26
190013 St Petersburg
Russian Federation
;
    'Panina, N. S.' .
;
St Petersburg State Institute of Technology,
Moskovsky pr. 26
190013 St Petersburg
Russian Federation
;
    'Ponyaev, A. I.' .
;
St Petersburg State Institute of Technology,
Moskovsky pr. 26
190013 St Petersburg
Russian Federation
;
    'Gurzhiy, V. V.'
;
Additional correspondence author, e-mail: vladgeo17@mail.ru
;
;
St Petersburg State Institute of Technology,
Moskovsky pr. 26
190013 St Petersburg
Russian Federation
;
    'Eremin, A. V.' .
;
Peter the Great St Petersburg Polytechnic University
Polytechnicheskaya 29
195251 St Petersburg
Russian Federation
;
    'Fischer, A. I.' .
;
St Petersburg State Institute of Technology,
Moskovsky pr. 26
190013 St Petersburg
Russian Federation
;
_publ_section_synopsis
;\
The molecular and crystal structures of
μ-aqua-κ²O:O-di-μ-diphenylacetato-κ⁴O:O'-\
bis[(diphenylacetato-κO)bis(pyridine-κN)nickel(II)] and
μ-aqua-κ²O:O-di-μ-diphenylacetato-κ⁴O:O'-\
bis[(2,2'-bipyridine-κ²N,N')(diphenylacetato-κO)\
nickel(II)]--acetonitrile--diphenylacetic acid (1/2.5/1) are reported.
Hirshfeld surface analysis of both compounds have been carried out.
;
_shelxl_version_number     '2018/3'
data_1
_chemical_name_systematic
;\
μ-Aqua-κ²O:O-di-μ-diphenylacetato-κ⁴O:O'-\
bis[(diphenylacetato-κO)bis(pyridine-κN)nickel(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C76 H66 N4 Ni2 O9'
_chemical_formula_sum     'C76 H66 N4 Ni2 O9'
_chemical_formula_iupac     '[Ni2 (C14 H11 O2)4 (C5 H5 N)4 (H2 O)]'
_chemical_formula_weight     1296.74
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     13.2138(2)
_cell_length_b     14.1981(2)
_cell_length_c     17.5370(2)
_cell_angle_alpha     82.6960(10)
_cell_angle_beta     80.0020(10)
_cell_angle_gamma     80.7840(10)
_cell_volume     3181.60(8)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25598
_cell_measurement_theta_min     2.5430
_cell_measurement_theta_max     71.9860
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'light green'
_exptl_crystal_size_max     0.21
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     1.354
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1356
_exptl_absorpt_coefficient_mu     1.246
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_absorpt_correction_T_min     0.81484
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     100(2)
_diffrn_source     'micro-focus sealed X-ray tube'
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type
                             'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'CCD plate'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     35511
_diffrn_reflns_av_R_equivalents     0.0311
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_theta_min     2.572
_diffrn_reflns_theta_max     69.999
_diffrn_reflns_theta_full     67.684
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     21
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     11971
_reflns_number_gt     11154
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0360
_refine_ls_R_factor_gt     0.0337
_refine_ls_wR_factor_gt     0.0859
_refine_ls_wR_factor_ref     0.0875
_refine_ls_goodness_of_fit_ref     1.026
_refine_ls_restrained_S_all     1.025
_refine_ls_number_reflns     11971
_refine_ls_number_parameters     949
_refine_ls_number_restraints     42
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0414P)²+1.5925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.322
_refine_diff_density_min     -0.439
_refine_ls_extinction_method
;
(SHELXL-2018/3; Sheldrick 2015b)
;
_refine_ls_extinction_coef     0.00100(6)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         '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' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ni' 'Ni' -3.0029 0.5091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO  (Rigaku OD, 2017)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and DIAMOND (Brandenburg,
2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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 0.86036(2) 0.56693(2) 0.22819(2) 0.01538(7) Uani d 1 . .
    Ni Ni2 0.63704(2) 0.71634(2) 0.31544(2) 0.01813(7) Uani d 1 . .
    O O1 0.83261(8) 0.42908(7) 0.22669(6) 0.0203(2) Uani d 1 . .
    O O2 0.70924(8) 0.41090(8) 0.33058(6) 0.0261(2) Uani d 1 . .
    O O3 0.75989(7) 0.61255(7) 0.14928(6) 0.0195(2) Uani d 1 . .
    O O4 0.61190(8) 0.69087(8) 0.21025(6) 0.0237(2) Uani d 1 . .
    O O5 0.90084(8) 0.69794(7) 0.22860(6) 0.0207(2) Uani d 1 . .
    O O6 0.75619(8) 0.79440(8) 0.27245(6) 0.0251(2) Uani d 1 . .
    O O7 0.65566(8) 0.75227(7) 0.42278(6) 0.0191(2) Uani d 1 . .
    O O8 0.79419(8) 0.64488(7) 0.44359(6) 0.0229(2) Uani d 1 . .
    O O9 0.74232(8) 0.58900(8) 0.32440(6) 0.0177(2) Uani d 1 . .
    H H9A 0.7221(16) 0.5342(16) 0.3318(12) 0.038(6) Uiso d 1 . .
    H H9B 0.7648(18) 0.6012(17) 0.3656(15) 0.051(6) Uiso d 1 . .
    N N1 0.98037(9) 0.54472(8) 0.13464(7) 0.0173(2) Uani d 1 . .
    N N2 0.97001(9) 0.51567(9) 0.30433(7) 0.0204(3) Uani d 1 . .
    N N3 0.51229(9) 0.64273(10) 0.36897(7) 0.0225(3) Uani d 1 . .
    N N4 0.53887(10) 0.84630(10) 0.30576(7) 0.0261(3) Uani d 1 . .
    C C1 1.00564(12) 0.61720(11) 0.08151(8) 0.0211(3) Uani d 1 . .
    H H1 0.968900 0.678170 0.087035 0.025 Uiso calc 1 . .
    C C2 1.08438(12) 0.60480(12) 0.01866(9) 0.0249(3) Uani d 1 . .
    H H2 1.100783 0.656858 -0.016639 0.030 Uiso calc 1 . .
    C C3 1.13811(12) 0.51440(12) 0.00909(9) 0.0246(3) Uani d 1 . .
    H H3 1.189590 0.503962 -0.033628 0.030 Uiso calc 1 . .
    C C4 1.11372(12) 0.43957(11) 0.06445(9) 0.0246(3) Uani d 1 . .
    H H4 1.149642 0.378069 0.060163 0.029 Uiso calc 1 . .
    C C5 1.03497(11) 0.45756(10) 0.12640(9) 0.0203(3) Uani d 1 . .
    H H5 1.019396 0.407139 0.163737 0.024 Uiso calc 1 . .
    C C6 0.95013(12) 0.45687(11) 0.36959(9) 0.0234(3) Uani d 1 . .
    H H6 0.886801 0.433441 0.380625 0.028 Uiso calc 1 . .
    C C7 1.02039(14) 0.42979(12) 0.42112(9) 0.0293(4) Uani d 1 . .
    H H7 1.003993 0.389270 0.466079 0.035 Uiso calc 1 . .
    C C8 1.11481(14) 0.46336(12) 0.40527(10) 0.0318(4) Uani d 1 . .
    H H8 1.162727 0.446363 0.439460 0.038 Uiso calc 1 . .
    C C9 1.13695(13) 0.52269(13) 0.33768(10) 0.0301(4) Uani d 1 . .
    H H9 1.200396 0.545815 0.325084 0.036 Uiso calc 1 . .
    C C10 1.06261(12) 0.54709(11) 0.28896(9) 0.0243(3) Uani d 1 . .
    H H10 1.077663 0.587141 0.243477 0.029 Uiso calc 1 . .
    C C11 0.46124(13) 0.66469(14) 0.43870(10) 0.0338(4) Uani d 1 . .
    H H11 0.476910 0.717169 0.458865 0.041 Uiso calc 1 . .
    C C12 0.38673(14) 0.61388(16) 0.48233(11) 0.0415(5) Uani d 1 . .
    H H12 0.354059 0.631047 0.530978 0.050 Uiso calc 1 . .
    C C13 0.36170(14) 0.53689(15) 0.45212(11) 0.0389(4) Uani d 1 . .
    H H13 0.312726 0.500377 0.480476 0.047 Uiso calc 1 . .
    C C14 0.41074(13) 0.51523(13) 0.37911(12) 0.0360(4) Uani d 1 . .
    H H14 0.393621 0.465172 0.356650 0.043 Uiso calc 1 . .
    C C15 0.48575(12) 0.56905(12) 0.33978(10) 0.0286(3) Uani d 1 . .
    H H15 0.519249 0.553400 0.290908 0.034 Uiso calc 1 . .
    C C16 0.56963(14) 0.92724(12) 0.32038(10) 0.0312(4) Uani d 1 . .
    H H16 0.633690 0.923154 0.336632 0.037 Uiso calc 1 . .
    C C17 0.50984(17) 1.01630(14) 0.31223(12) 0.0443(5) Uani d 1 . .
    H H17 0.533711 1.070945 0.322276 0.053 Uiso calc 1 . .
    C C18 0.41458(19) 1.02259(16) 0.28903(12) 0.0544(6) Uani d 1 . .
    H H18 0.372650 1.081506 0.283804 0.065 Uiso calc 1 . .
    C C19 0.38216(18) 0.94072(18) 0.27368(12) 0.0568(7) Uani d 1 . .
    H H19 0.318144 0.943528 0.257665 0.068 Uiso calc 1 . .
    C C20 0.44654(15) 0.85328(15) 0.28244(10) 0.0406(5) Uani d 1 . .
    H H20 0.424539 0.798030 0.271705 0.049 Uiso calc 1 . .
    C C21 0.77488(11) 0.38012(10) 0.27535(8) 0.0189(3) Uani d 1 . .
    C C22 0.78915(11) 0.27192(10) 0.26665(9) 0.0210(3) Uani d 1 . .
    H H22 0.754956 0.241003 0.315349 0.025 Uiso calc 1 . .
    C C23 0.73781(11) 0.24837(11) 0.20167(9) 0.0226(3) Uani d 1 . .
    C C24 0.71461(14) 0.15525(13) 0.20423(10) 0.0326(4) Uani d 1 . .
    H H24 0.731182 0.110038 0.245043 0.039 Uiso calc 1 . .
    C C25 0.66754(16) 0.12921(15) 0.14723(11) 0.0440(5) Uani d 1 . .
    H H25 0.652025 0.067101 0.150215 0.053 Uiso calc 1 . .
    C C26 0.64343(15) 0.19529(16) 0.08575(11) 0.0426(5) Uani d 1 . .
    H H26 0.612092 0.177670 0.047182 0.051 Uiso calc 1 . .
    C C27 0.66614(14) 0.28780(15) 0.08184(10) 0.0346(4) Uani d 1 . .
    H H27 0.650024 0.332389 0.040524 0.042 Uiso calc 1 . .
    C C28 0.71314(12) 0.31440(12) 0.13966(9) 0.0267(3) Uani d 1 . .
    H H28 0.728062 0.376714 0.136692 0.032 Uiso calc 1 . .
    C C29 0.90422(12) 0.23236(10) 0.25944(9) 0.0221(3) Uani d 1 . .
    C C30 0.95005(12) 0.21158(11) 0.32657(10) 0.0255(3) Uani d 1 . .
    H H30 0.909515 0.219255 0.374926 0.031 Uiso calc 1 . .
    C C31 1.05549(13) 0.17957(12) 0.32195(11) 0.0318(4) Uani d 1 . .
    H H31 1.085284 0.165948 0.367120 0.038 Uiso calc 1 . .
    C C32 1.11661(13) 0.16781(12) 0.25025(11) 0.0323(4) Uani d 1 . .
    H H32 1.187411 0.146654 0.247143 0.039 Uiso calc 1 . .
    C C33 1.07188(13) 0.18766(12) 0.18344(11) 0.0322(4) Uani d 1 . .
    H H33 1.112617 0.179612 0.135217 0.039 Uiso calc 1 . .
    C C34 0.96625(13) 0.21961(12) 0.18800(10) 0.0290(3) Uani d 1 . .
    H H34 0.936723 0.232606 0.142690 0.035 Uiso calc 1 . .
    C C35 0.66876(11) 0.65485(10) 0.15315(8) 0.0176(3) Uani d 1 . .
    C C36 0.61982(11) 0.66467(11) 0.07811(8) 0.0193(3) Uani d 1 . .
    H H36 0.664399 0.618237 0.045642 0.023 Uiso calc 0.540(5) A 1
    H H36A 0.653560 0.613364 0.045960 0.023 Uiso calc 0.460(5) A 2
    C C37 0.5100(7) 0.6270(4) 0.0969(4) 0.0173(10) Uani d 0.540(5) A 1
    C C37A 0.5095(8) 0.6602(4) 0.0965(6) 0.0173(10) Uani d 0.460(5) A 2
    C C38 0.4230(3) 0.6850(3) 0.1284(2) 0.0284(8) Uani d 0.540(5) A 1
    H H38 0.427292 0.747919 0.135741 0.034 Uiso calc 0.540(5) A 1
    C C38A 0.4336(3) 0.7400(4) 0.1143(2) 0.0291(10) Uani d 0.460(5) A 2
    H H38A 0.453707 0.800208 0.112094 0.035 Uiso calc 0.460(5) A 2
    C C39 0.3275(4) 0.6491(5) 0.1496(4) 0.0381(14) Uani d 0.540(5) A 1
    H H39 0.268912 0.687149 0.172454 0.046 Uiso calc 0.540(5) A 1
    C C39A 0.3299(3) 0.7294(5) 0.1351(2) 0.0477(15) Uani d 0.460(5) A 2
    H H39A 0.281006 0.782242 0.147526 0.057 Uiso calc 0.460(5) A 2
    C C40 0.3223(4) 0.5562(4) 0.1356(3) 0.0387(11) Uani d 0.540(5) A 1
    H H40 0.259573 0.531890 0.148703 0.046 Uiso calc 0.540(5) A 1
    C C40A 0.2988(6) 0.6408(9) 0.1373(5) 0.056(2) Uani d 0.460(5) A 2
    H H40A 0.228615 0.634638 0.149477 0.067 Uiso calc 0.460(5) A 2
    C C41 0.4082(3) 0.5006(3) 0.1031(2) 0.0404(10) Uani d 0.540(5) A 1
    H H41 0.403893 0.438635 0.093266 0.048 Uiso calc 0.540(5) A 1
    C C41A 0.3693(6) 0.5629(6) 0.1219(4) 0.057(2) Uani d 0.460(5) A 2
    H H41A 0.348126 0.503056 0.124339 0.068 Uiso calc 0.460(5) A 2
    C C42 0.5024(4) 0.5357(3) 0.0843(3) 0.0270(8) Uani d 0.540(5) A 1
    H H42 0.561066 0.496604 0.062882 0.032 Uiso calc 0.540(5) A 1
    C C42A 0.4737(5) 0.5730(5) 0.1025(3) 0.0365(12) Uani d 0.460(5) A 2
    H H42A 0.521614 0.518524 0.093157 0.044 Uiso calc 0.460(5) A 2
    C C43 0.62888(15) 0.76136(12) 0.03166(10) 0.0323(4) Uani d 1 . .
    C C44 0.6813(3) 0.8349(2) 0.05213(19) 0.0301(5) Uani d 0.517(2) B 2
    H H44 0.705858 0.825755 0.099494 0.036 Uiso calc 0.517(2) B 2
    C C44A 0.5936(3) 0.8448(2) 0.0759(2) 0.0301(5) Uani d 0.483(2) B 1
    H H44A 0.574533 0.837552 0.129649 0.036 Uiso calc 0.483(2) B 1
    C C45 0.6961(3) 0.9188(3) 0.0033(2) 0.0398(9) Uani d 0.517(2) B 2
    H H45 0.723096 0.967273 0.020732 0.048 Uiso calc 0.517(2) B 2
    C C45A 0.5897(3) 0.9347(3) 0.0343(2) 0.0392(9) Uani d 0.483(2) B 1
    H H45A 0.575781 0.989377 0.060586 0.047 Uiso calc 0.483(2) B 1
    C C46 0.6707(3) 0.9300(3) -0.0706(2) 0.0376(6) Uani d 0.517(2) B 2
    H H46 0.681905 0.984535 -0.104465 0.045 Uiso calc 0.517(2) B 2
    C C46A 0.6067(3) 0.9435(3) -0.0469(2) 0.0376(6) Uani d 0.483(2) B 1
    H H46A 0.603167 1.004533 -0.073693 0.045 Uiso calc 0.483(2) B 1
    C C47 0.62988(15) 0.85997(15) -0.09120(11) 0.0418(5) Uani d 1 . .
    H H47 0.646586 0.864763 -0.145162 0.050 Uiso calc 0.483(2) B 1
    H H47A 0.603619 0.869272 -0.137891 0.050 Uiso calc 0.517(2) B 2
    C C48 0.62478(15) 0.77339(13) -0.04588(10) 0.0348(4) Uani d 1 . .
    H H48 0.618164 0.720343 -0.069794 0.042 Uiso calc 1 . .
    C C49 0.85089(12) 0.77680(11) 0.24726(8) 0.0207(3) Uani d 1 . .
    C C50 0.91418(13) 0.86074(11) 0.23638(9) 0.0265(3) Uani d 1 . .
    H H50A 0.863392 0.917515 0.247632 0.032 Uiso calc 0.493(6) C 2
    H H50 0.866623 0.921026 0.240443 0.032 Uiso calc 0.507(6) C 1
    C C51 0.98786(12) 0.85182(12) 0.29505(10) 0.0289(4) Uani d 1 . .
    C C52 1.03369(14) 0.93196(13) 0.30295(14) 0.0455(5) Uani d 1 . .
    H H52 1.016904 0.989673 0.273275 0.055 Uiso calc 1 . .
    C C53 1.10317(18) 0.92623(16) 0.3541(2) 0.0689(8) Uani d 1 . .
    H H53 1.132716 0.980115 0.358484 0.083 Uiso calc 1 . .
    C C54 1.12956(18) 0.84128(16) 0.39892(18) 0.0643(7) Uani d 1 . .
    H H54 1.177474 0.837490 0.432657 0.077 Uiso calc 1 . .
    C C55 1.08389(16) 0.76237(14) 0.39294(13) 0.0441(5) Uani d 1 . .
    H H55 1.100838 0.705022 0.423023 0.053 Uiso calc 1 . .
    C C56 1.01275(13) 0.76792(12) 0.34229(10) 0.0310(4) Uani d 1 . .
    H H56 0.981177 0.714559 0.339932 0.037 Uiso calc 1 . .
    C C57A 0.9471(5) 0.8709(4) 0.1487(4) 0.0214(12) Uani d 0.493(6) C 2
    C C58 0.9364(4) 0.8885(3) 0.0929(3) 0.0252(9) Uani d 0.507(6) C 1
    H H58 0.864586 0.904320 0.101713 0.030 Uiso calc 0.507(6) C 1
    C C58A 0.8777(5) 0.8931(3) 0.0952(2) 0.0325(11) Uani d 0.493(6) C 2
    H H58A 0.806960 0.904370 0.113644 0.039 Uiso calc 0.493(6) C 2
    C C59 0.9884(4) 0.8883(4) 0.0163(3) 0.0275(13) Uani d 0.507(6) C 1
    H H59 0.952210 0.902579 -0.025671 0.033 Uiso calc 0.507(6) C 1
    C C59A 0.9106(6) 0.8988(3) 0.0158(2) 0.0488(16) Uani d 0.493(6) C 2
    H H59A 0.863060 0.913480 -0.018737 0.059 Uiso calc 0.493(6) C 2
    C C60 1.0975(5) 0.8658(4) 0.0048(3) 0.0285(12) Uani d 0.507(6) C 1
    H H60 1.134467 0.865368 -0.045400 0.034 Uiso calc 0.507(6) C 1
    C C60A 1.0192(8) 0.8818(4) -0.0118(4) 0.053(2) Uani d 0.493(6) C 2
    H H60A 1.043481 0.886006 -0.065037 0.064 Uiso calc 0.493(6) C 2
    C C61 1.1494(3) 0.8445(3) 0.0678(2) 0.0336(11) Uani d 0.507(6) C 1
    H H61 1.221338 0.830062 0.059740 0.040 Uiso calc 0.507(6) C 1
    C C61A 1.0857(6) 0.8598(4) 0.0390(4) 0.047(2) Uani d 0.493(6) C 2
    H H61A 1.156469 0.848324 0.020576 0.056 Uiso calc 0.493(6) C 2
    C C62 1.0958(4) 0.8442(3) 0.1427(3) 0.0267(9) Uani d 0.507(6) C 1
    H H62 1.131696 0.829221 0.184812 0.032 Uiso calc 0.507(6) C 1
    C C62A 1.0517(5) 0.8536(3) 0.1199(3) 0.0321(11) Uani d 0.493(6) C 2
    H H62A 1.099807 0.837728 0.154044 0.038 Uiso calc 0.493(6) C 2
    C C63 0.73115(11) 0.71922(10) 0.45772(8) 0.0169(3) Uani d 1 . .
    C C64 0.74739(11) 0.77306(10) 0.52482(8) 0.0186(3) Uani d 1 . .
    H H64 0.818837 0.751505 0.534194 0.022 Uiso calc 1 . .
    C C65 0.73824(12) 0.88095(11) 0.50243(8) 0.0217(3) Uani d 1 . .
    C C66 0.64628(13) 0.94269(12) 0.51620(11) 0.0337(4) Uani d 1 . .
    H H66 0.586291 0.918012 0.540319 0.040 Uiso calc 1 . .
    C C67 0.64156(15) 1.04079(13) 0.49477(12) 0.0376(4) Uani d 1 . .
    H H67 0.579133 1.081071 0.505385 0.045 Uiso calc 1 . .
    C C68 0.72881(17) 1.07819(13) 0.45802(12) 0.0420(5) Uani d 1 . .
    H H68 0.725632 1.143498 0.442153 0.050 Uiso calc 1 . .
    C C69 0.8211(2) 1.01800(16) 0.44490(16) 0.0665(8) Uani d 1 . .
    H H69 0.880727 1.043063 0.420559 0.080 Uiso calc 1 . .
    C C70 0.82635(16) 0.92010(14) 0.46756(13) 0.0471(5) Uani d 1 . .
    H H70 0.889706 0.880598 0.459194 0.057 Uiso calc 1 . .
    C C71 0.67644(11) 0.74405(10) 0.59961(8) 0.0187(3) Uani d 1 . .
    C C72 0.71774(12) 0.71662(11) 0.66819(9) 0.0223(3) Uani d 1 . .
    H H72 0.788675 0.714107 0.667412 0.027 Uiso calc 1 . .
    C C73 0.65462(14) 0.69292(12) 0.73784(9) 0.0290(4) Uani d 1 . .
    H H73 0.683411 0.675599 0.783255 0.035 Uiso calc 1 . .
    C C74 0.54887(14) 0.69499(12) 0.73991(10) 0.0310(4) Uani d 1 . .
    H H74 0.506420 0.679775 0.786550 0.037 Uiso calc 1 . .
    C C75 0.50733(13) 0.71997(12) 0.67172(10) 0.0281(3) Uani d 1 . .
    H H75 0.436755 0.720253 0.672398 0.034 Uiso calc 1 . .
    C C76 0.57012(12) 0.74460(11) 0.60234(9) 0.0231(3) Uani d 1 . .
    H H76 0.540993 0.761701 0.557060 0.028 Uiso calc 1 . .
    C C57 0.9883(5) 0.8662(4) 0.1552(4) 0.0200(12) Uani d 0.507(6) C 1
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . 2.0524(10) ?
    Ni1 O3 . 2.0570(10) ?
    Ni1 O5 . 2.0174(10) ?
    Ni1 O9 . 2.1077(10) ?
    Ni1 N1 . 2.0913(12) ?
    Ni1 N2 . 2.1211(12) ?
    Ni2 O4 . 2.0163(10) ?
    Ni2 O6 . 2.0518(11) ?
    Ni2 O7 . 2.0759(10) ?
    Ni2 O9 . 2.1040(10) ?
    Ni2 N3 . 2.1109(13) ?
    Ni2 N4 . 2.0849(13) ?
    O1 C21 . 1.2595(17) ?
    O2 C21 . 1.2553(18) ?
    O3 C35 . 1.2512(17) ?
    O4 C35 . 1.2548(17) ?
    O5 C49 . 1.2561(18) ?
    O6 C49 . 1.2488(18) ?
    O7 C63 . 1.2569(17) ?
    O8 C63 . 1.2579(17) ?
    O9 H9A . 0.85(2) ?
    O9 H9B . 0.87(3) ?
    N1 C1 . 1.3405(19) ?
    N1 C5 . 1.3401(19) ?
    N2 C6 . 1.3412(19) ?
    N2 C10 . 1.341(2) ?
    N3 C11 . 1.338(2) ?
    N3 C15 . 1.340(2) ?
    N4 C16 . 1.346(2) ?
    N4 C20 . 1.338(2) ?
    C1 H1 . 0.9300 ?
    C1 C2 . 1.386(2) ?
    C2 H2 . 0.9300 ?
    C2 C3 . 1.379(2) ?
    C3 H3 . 0.9300 ?
    C3 C4 . 1.384(2) ?
    C4 H4 . 0.9300 ?
    C4 C5 . 1.386(2) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C6 C7 . 1.384(2) ?
    C7 H7 . 0.9300 ?
    C7 C8 . 1.377(3) ?
    C8 H8 . 0.9300 ?
    C8 C9 . 1.380(3) ?
    C9 H9 . 0.9300 ?
    C9 C10 . 1.386(2) ?
    C10 H10 . 0.9300 ?
    C11 H11 . 0.9300 ?
    C11 C12 . 1.379(3) ?
    C12 H12 . 0.9300 ?
    C12 C13 . 1.382(3) ?
    C13 H13 . 0.9300 ?
    C13 C14 . 1.379(3) ?
    C14 H14 . 0.9300 ?
    C14 C15 . 1.383(2) ?
    C15 H15 . 0.9300 ?
    C16 H16 . 0.9300 ?
    C16 C17 . 1.384(2) ?
    C17 H17 . 0.9300 ?
    C17 C18 . 1.375(3) ?
    C18 H18 . 0.9300 ?
    C18 C19 . 1.373(4) ?
    C19 H19 . 0.9300 ?
    C19 C20 . 1.395(3) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.541(2) ?
    C22 H22 . 0.9800 ?
    C22 C23 . 1.519(2) ?
    C22 C29 . 1.524(2) ?
    C23 C24 . 1.398(2) ?
    C23 C28 . 1.391(2) ?
    C24 H24 . 0.9300 ?
    C24 C25 . 1.381(3) ?
    C25 H25 . 0.9300 ?
    C25 C26 . 1.382(3) ?
    C26 H26 . 0.9300 ?
    C26 C27 . 1.384(3) ?
    C27 H27 . 0.9300 ?
    C27 C28 . 1.396(2) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.393(2) ?
    C29 C34 . 1.388(2) ?
    C30 H30 . 0.9300 ?
    C30 C31 . 1.386(2) ?
    C31 H31 . 0.9300 ?
    C31 C32 . 1.385(3) ?
    C32 H32 . 0.9300 ?
    C32 C33 . 1.380(3) ?
    C33 H33 . 0.9300 ?
    C33 C34 . 1.389(2) ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.5457(18) ?
    C36 H36 . 0.9800 ?
    C36 H36A . 0.9800 ?
    C36 C37 . 1.593(7) ?
    C36 C37A . 1.447(11) ?
    C36 C43 . 1.516(2) ?
    C37 C38 . 1.377(9) ?
    C37 C42 . 1.365(5) ?
    C37A C38A . 1.415(9) ?
    C37A C42A . 1.382(6) ?
    C38 H38 . 0.9300 ?
    C38 C39 . 1.409(7) ?
    C38A H38A . 0.9300 ?
    C38A C39A . 1.382(6) ?
    C39 H39 . 0.9300 ?
    C39 C40 . 1.386(9) ?
    C39A H39A . 0.9300 ?
    C39A C40A . 1.379(12) ?
    C40 H40 . 0.9300 ?
    C40 C41 . 1.357(7) ?
    C40A H40A . 0.9300 ?
    C40A C41A . 1.350(13) ?
    C41 H41 . 0.9300 ?
    C41 C42 . 1.385(6) ?
    C41A H41A . 0.9300 ?
    C41A C42A . 1.388(9) ?
    C42 H42 . 0.9300 ?
    C42A H42A . 0.9300 ?
    C43 C44 . 1.454(4) ?
    C43 C44A . 1.467(4) ?
    C43 C48 . 1.358(2) ?
    C44 H44 . 0.9300 ?
    C44 C45 . 1.395(4) ?
    C44A H44A . 0.9300 ?
    C44A C45A . 1.386(5) ?
    C45 H45 . 0.9300 ?
    C45 C46 . 1.378(5) ?
    C45A H45A . 0.9300 ?
    C45A C46A . 1.394(6) ?
    C46 H46 . 0.9300 ?
    C46 C47 . 1.319(4) ?
    C46A H46A . 0.9300 ?
    C46A C47 . 1.463(5) ?
    C47 H47 . 0.9300 ?
    C47 H47A . 0.9300 ?
    C47 C48 . 1.381(3) ?
    C48 H48 . 0.9300 ?
    C49 C50 . 1.537(2) ?
    C50 H50A . 0.9800 ?
    C50 H50 . 0.9800 ?
    C50 C51 . 1.516(2) ?
    C50 C57A . 1.518(7) ?
    C50 C57 . 1.583(6) ?
    C51 C52 . 1.404(2) ?
    C51 C56 . 1.390(2) ?
    C52 H52 . 0.9300 ?
    C52 C53 . 1.377(3) ?
    C53 H53 . 0.9300 ?
    C53 C54 . 1.384(3) ?
    C54 H54 . 0.9300 ?
    C54 C55 . 1.378(3) ?
    C55 H55 . 0.9300 ?
    C55 C56 . 1.388(3) ?
    C56 H56 . 0.9300 ?
    C57A C58A . 1.397(7) ?
    C57A C62A . 1.381(6) ?
    C58 H58 . 0.9300 ?
    C58 C59 . 1.399(7) ?
    C58 C57 . 1.366(7) ?
    C58A H58A . 0.9300 ?
    C58A C59A . 1.380(6) ?
    C59 H59 . 0.9300 ?
    C59 C60 . 1.411(8) ?
    C59A H59A . 0.9300 ?
    C59A C60A . 1.424(9) ?
    C60 H60 . 0.9300 ?
    C60 C61 . 1.375(7) ?
    C60A H60A . 0.9300 ?
    C60A C61A . 1.335(12) ?
    C61 H61 . 0.9300 ?
    C61 C62 . 1.380(5) ?
    C61A H61A . 0.9300 ?
    C61A C62A . 1.407(8) ?
    C62 H62 . 0.9300 ?
    C62 C57 . 1.389(6) ?
    C62A H62A . 0.9300 ?
    C63 C64 . 1.5441(19) ?
    C64 H64 . 0.9800 ?
    C64 C65 . 1.523(2) ?
    C64 C71 . 1.5259(19) ?
    C65 C66 . 1.384(2) ?
    C65 C70 . 1.383(2) ?
    C66 H66 . 0.9300 ?
    C66 C67 . 1.390(2) ?
    C67 H67 . 0.9300 ?
    C67 C68 . 1.370(3) ?
    C68 H68 . 0.9300 ?
    C68 C69 . 1.374(3) ?
    C69 H69 . 0.9300 ?
    C69 C70 . 1.390(3) ?
    C70 H70 . 0.9300 ?
    C71 C72 . 1.392(2) ?
    C71 C76 . 1.396(2) ?
    C72 H72 . 0.9300 ?
    C72 C73 . 1.390(2) ?
    C73 H73 . 0.9300 ?
    C73 C74 . 1.387(2) ?
    C74 H74 . 0.9300 ?
    C74 C75 . 1.384(2) ?
    C75 H75 . 0.9300 ?
    C75 C76 . 1.387(2) ?
    C76 H76 . 0.9300 ?
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 O3 . . 89.05(4) ?
    O1 Ni1 O9 . . 91.80(4) ?
    O1 Ni1 N1 . . 88.57(4) ?
    O1 Ni1 N2 . . 89.66(5) ?
    O3 Ni1 O9 . . 92.91(4) ?
    O3 Ni1 N1 . . 88.54(4) ?
    O3 Ni1 N2 . . 176.62(4) ?
    O5 Ni1 O1 . . 175.04(4) ?
    O5 Ni1 O3 . . 94.32(4) ?
    O5 Ni1 O9 . . 91.66(4) ?
    O5 Ni1 N1 . . 87.87(4) ?
    O5 Ni1 N2 . . 86.77(5) ?
    O9 Ni1 N2 . . 90.26(4) ?
    N1 Ni1 O9 . . 178.51(4) ?
    N1 Ni1 N2 . . 88.30(5) ?
    O4 Ni2 O6 . . 95.12(5) ?
    O4 Ni2 O7 . . 175.70(4) ?
    O4 Ni2 O9 . . 91.62(4) ?
    O4 Ni2 N3 . . 89.72(5) ?
    O4 Ni2 N4 . . 89.26(5) ?
    O6 Ni2 O7 . . 84.55(4) ?
    O6 Ni2 O9 . . 91.13(4) ?
    O6 Ni2 N3 . . 174.71(5) ?
    O6 Ni2 N4 . . 86.13(5) ?
    O7 Ni2 O9 . . 92.67(4) ?
    O7 Ni2 N3 . . 90.47(4) ?
    O7 Ni2 N4 . . 86.44(5) ?
    O9 Ni2 N3 . . 90.86(5) ?
    N4 Ni2 O9 . . 177.19(5) ?
    N4 Ni2 N3 . . 91.81(5) ?
    C21 O1 Ni1 . . 129.29(9) ?
    C35 O3 Ni1 . . 134.83(9) ?
    C35 O4 Ni2 . . 133.74(9) ?
    C49 O5 Ni1 . . 133.34(10) ?
    C49 O6 Ni2 . . 136.62(10) ?
    C63 O7 Ni2 . . 125.14(9) ?
    Ni1 O9 H9A . . 99.6(14) ?
    Ni1 O9 H9B . . 113.6(15) ?
    Ni2 O9 Ni1 . . 116.32(5) ?
    Ni2 O9 H9A . . 121.7(14) ?
    Ni2 O9 H9B . . 95.8(15) ?
    H9A O9 H9B . . 110(2) ?
    C1 N1 Ni1 . . 121.13(10) ?
    C5 N1 Ni1 . . 120.90(10) ?
    C5 N1 C1 . . 117.97(13) ?
    C6 N2 Ni1 . . 123.53(10) ?
    C10 N2 Ni1 . . 118.69(10) ?
    C10 N2 C6 . . 117.69(13) ?
    C11 N3 Ni2 . . 119.23(11) ?
    C11 N3 C15 . . 117.13(14) ?
    C15 N3 Ni2 . . 123.43(11) ?
    C16 N4 Ni2 . . 119.84(11) ?
    C20 N4 Ni2 . . 122.14(13) ?
    C20 N4 C16 . . 117.97(15) ?
    N1 C1 H1 . . 118.7 ?
    N1 C1 C2 . . 122.56(14) ?
    C2 C1 H1 . . 118.7 ?
    C1 C2 H2 . . 120.4 ?
    C3 C2 C1 . . 119.23(14) ?
    C3 C2 H2 . . 120.4 ?
    C2 C3 H3 . . 120.7 ?
    C2 C3 C4 . . 118.51(14) ?
    C4 C3 H3 . . 120.7 ?
    C3 C4 H4 . . 120.5 ?
    C3 C4 C5 . . 119.05(14) ?
    C5 C4 H4 . . 120.5 ?
    N1 C5 C4 . . 122.63(14) ?
    N1 C5 H5 . . 118.7 ?
    C4 C5 H5 . . 118.7 ?
    N2 C6 H6 . . 118.8 ?
    N2 C6 C7 . . 122.41(15) ?
    C7 C6 H6 . . 118.8 ?
    C6 C7 H7 . . 120.3 ?
    C8 C7 C6 . . 119.45(15) ?
    C8 C7 H7 . . 120.3 ?
    C7 C8 H8 . . 120.6 ?
    C7 C8 C9 . . 118.74(15) ?
    C9 C8 H8 . . 120.6 ?
    C8 C9 H9 . . 120.7 ?
    C8 C9 C10 . . 118.60(16) ?
    C10 C9 H9 . . 120.7 ?
    N2 C10 C9 . . 123.09(15) ?
    N2 C10 H10 . . 118.5 ?
    C9 C10 H10 . . 118.5 ?
    N3 C11 H11 . . 118.2 ?
    N3 C11 C12 . . 123.68(17) ?
    C12 C11 H11 . . 118.2 ?
    C11 C12 H12 . . 120.8 ?
    C11 C12 C13 . . 118.48(17) ?
    C13 C12 H12 . . 120.8 ?
    C12 C13 H13 . . 120.6 ?
    C14 C13 C12 . . 118.72(17) ?
    C14 C13 H13 . . 120.6 ?
    C13 C14 H14 . . 120.5 ?
    C13 C14 C15 . . 119.02(17) ?
    C15 C14 H14 . . 120.5 ?
    N3 C15 C14 . . 122.91(16) ?
    N3 C15 H15 . . 118.5 ?
    C14 C15 H15 . . 118.5 ?
    N4 C16 H16 . . 118.6 ?
    N4 C16 C17 . . 122.71(19) ?
    C17 C16 H16 . . 118.6 ?
    C16 C17 H17 . . 120.6 ?
    C18 C17 C16 . . 118.9(2) ?
    C18 C17 H17 . . 120.6 ?
    C17 C18 H18 . . 120.4 ?
    C19 C18 C17 . . 119.14(18) ?
    C19 C18 H18 . . 120.4 ?
    C18 C19 H19 . . 120.4 ?
    C18 C19 C20 . . 119.1(2) ?
    C20 C19 H19 . . 120.4 ?
    N4 C20 C19 . . 122.2(2) ?
    N4 C20 H20 . . 118.9 ?
    C19 C20 H20 . . 118.9 ?
    O1 C21 C22 . . 116.15(12) ?
    O2 C21 O1 . . 126.15(14) ?
    O2 C21 C22 . . 117.69(13) ?
    C21 C22 H22 . . 106.9 ?
    C23 C22 C21 . . 113.29(12) ?
    C23 C22 H22 . . 106.9 ?
    C23 C22 C29 . . 113.40(12) ?
    C29 C22 C21 . . 109.11(11) ?
    C29 C22 H22 . . 106.9 ?
    C24 C23 C22 . . 118.21(14) ?
    C28 C23 C22 . . 123.48(14) ?
    C28 C23 C24 . . 118.31(15) ?
    C23 C24 H24 . . 119.4 ?
    C25 C24 C23 . . 121.17(18) ?
    C25 C24 H24 . . 119.4 ?
    C24 C25 H25 . . 119.9 ?
    C24 C25 C26 . . 120.12(17) ?
    C26 C25 H25 . . 119.9 ?
    C25 C26 H26 . . 120.2 ?
    C25 C26 C27 . . 119.70(17) ?
    C27 C26 H26 . . 120.2 ?
    C26 C27 H27 . . 119.9 ?
    C26 C27 C28 . . 120.25(18) ?
    C28 C27 H27 . . 119.9 ?
    C23 C28 C27 . . 120.45(16) ?
    C23 C28 H28 . . 119.8 ?
    C27 C28 H28 . . 119.8 ?
    C30 C29 C22 . . 119.00(14) ?
    C34 C29 C22 . . 122.36(14) ?
    C34 C29 C30 . . 118.59(15) ?
    C29 C30 H30 . . 119.7 ?
    C31 C30 C29 . . 120.61(16) ?
    C31 C30 H30 . . 119.7 ?
    C30 C31 H31 . . 119.9 ?
    C32 C31 C30 . . 120.20(16) ?
    C32 C31 H31 . . 119.9 ?
    C31 C32 H32 . . 120.2 ?
    C33 C32 C31 . . 119.65(16) ?
    C33 C32 H32 . . 120.2 ?
    C32 C33 H33 . . 119.9 ?
    C32 C33 C34 . . 120.22(16) ?
    C34 C33 H33 . . 119.9 ?
    C29 C34 C33 . . 120.73(16) ?
    C29 C34 H34 . . 119.6 ?
    C33 C34 H34 . . 119.6 ?
    O3 C35 O4 . . 128.23(13) ?
    O3 C35 C36 . . 116.15(12) ?
    O4 C35 C36 . . 115.62(12) ?
    C35 C36 H36 . . 104.8 ?
    C35 C36 H36A . . 109.7 ?
    C35 C36 C37 . . 110.0(3) ?
    C37 C36 H36 . . 104.8 ?
    C37A C36 C35 . . 110.8(4) ?
    C37A C36 H36A . . 109.7 ?
    C37A C36 C43 . . 105.1(3) ?
    C43 C36 C35 . . 111.71(12) ?
    C43 C36 H36 . . 104.8 ?
    C43 C36 H36A . . 109.7 ?
    C43 C36 C37 . . 119.3(3) ?
    C38 C37 C36 . . 120.4(3) ?
    C42 C37 C36 . . 120.0(6) ?
    C42 C37 C38 . . 119.6(6) ?
    C38A C37A C36 . . 124.1(5) ?
    C42A C37A C36 . . 119.7(6) ?
    C42A C37A C38A . . 116.1(8) ?
    C37 C38 H38 . . 120.0 ?
    C37 C38 C39 . . 120.0(4) ?
    C39 C38 H38 . . 120.0 ?
    C37A C38A H38A . . 119.6 ?
    C39A C38A C37A . . 120.9(6) ?
    C39A C38A H38A . . 119.6 ?
    C38 C39 H39 . . 120.6 ?
    C40 C39 C38 . . 118.9(5) ?
    C40 C39 H39 . . 120.6 ?
    C38A C39A H39A . . 119.9 ?
    C40A C39A C38A . . 120.2(6) ?
    C40A C39A H39A . . 119.9 ?
    C39 C40 H40 . . 119.8 ?
    C41 C40 C39 . . 120.4(5) ?
    C41 C40 H40 . . 119.8 ?
    C39A C40A H40A . . 119.7 ?
    C41A C40A C39A . . 120.5(7) ?
    C41A C40A H40A . . 119.7 ?
    C40 C41 H41 . . 119.9 ?
    C40 C41 C42 . . 120.3(4) ?
    C42 C41 H41 . . 119.9 ?
    C40A C41A H41A . . 120.3 ?
    C40A C41A C42A . . 119.4(7) ?
    C42A C41A H41A . . 120.3 ?
    C37 C42 C41 . . 120.8(5) ?
    C37 C42 H42 . . 119.6 ?
    C41 C42 H42 . . 119.6 ?
    C37A C42A C41A . . 122.9(8) ?
    C37A C42A H42A . . 118.5 ?
    C41A C42A H42A . . 118.5 ?
    C44 C43 C36 . . 124.90(17) ?
    C44A C43 C36 . . 115.38(19) ?
    C48 C43 C36 . . 120.72(15) ?
    C48 C43 C44 . . 110.06(19) ?
    C48 C43 C44A . . 117.98(19) ?
    C43 C44 H44 . . 118.8 ?
    C45 C44 C43 . . 122.4(3) ?
    C45 C44 H44 . . 118.8 ?
    C43 C44A H44A . . 121.3 ?
    C45A C44A C43 . . 117.4(3) ?
    C45A C44A H44A . . 121.3 ?
    C44 C45 H45 . . 119.9 ?
    C46 C45 C44 . . 120.2(3) ?
    C46 C45 H45 . . 119.9 ?
    C44A C45A H45A . . 119.9 ?
    C44A C45A C46A . . 120.2(4) ?
    C46A C45A H45A . . 119.9 ?
    C45 C46 H46 . . 121.4 ?
    C47 C46 C45 . . 117.2(3) ?
    C47 C46 H46 . . 121.4 ?
    C45A C46A H46A . . 118.9 ?
    C45A C46A C47 . . 122.2(3) ?
    C47 C46A H46A . . 118.9 ?
    C46 C47 H47A . . 118.9 ?
    C46 C47 C48 . . 122.3(2) ?
    C46A C47 H47 . . 122.9 ?
    C48 C47 C46A . . 114.1(2) ?
    C48 C47 H47 . . 122.9 ?
    C48 C47 H47A . . 118.9 ?
    C43 C48 C47 . . 123.68(18) ?
    C43 C48 H48 . . 118.2 ?
    C47 C48 H48 . . 118.2 ?
    O5 C49 C50 . . 115.65(13) ?
    O6 C49 O5 . . 127.33(14) ?
    O6 C49 C50 . . 117.02(13) ?
    C49 C50 H50A . . 105.5 ?
    C49 C50 H50 . . 109.3 ?
    C49 C50 C57 . . 112.3(2) ?
    C51 C50 C49 . . 113.04(13) ?
    C51 C50 H50A . . 105.5 ?
    C51 C50 H50 . . 109.3 ?
    C51 C50 C57A . . 124.4(3) ?
    C51 C50 C57 . . 103.5(3) ?
    C57A C50 C49 . . 101.3(2) ?
    C57A C50 H50A . . 105.5 ?
    C57 C50 H50 . . 109.3 ?
    C52 C51 C50 . . 118.99(16) ?
    C56 C51 C50 . . 123.43(14) ?
    C56 C51 C52 . . 117.58(17) ?
    C51 C52 H52 . . 119.6 ?
    C53 C52 C51 . . 120.86(19) ?
    C53 C52 H52 . . 119.6 ?
    C52 C53 H53 . . 119.6 ?
    C52 C53 C54 . . 120.79(18) ?
    C54 C53 H53 . . 119.6 ?
    C53 C54 H54 . . 120.4 ?
    C55 C54 C53 . . 119.1(2) ?
    C55 C54 H54 . . 120.4 ?
    C54 C55 H55 . . 119.8 ?
    C54 C55 C56 . . 120.4(2) ?
    C56 C55 H55 . . 119.8 ?
    C51 C56 H56 . . 119.4 ?
    C55 C56 C51 . . 121.16(16) ?
    C55 C56 H56 . . 119.4 ?
    C58A C57A C50 . . 124.0(4) ?
    C62A C57A C50 . . 118.1(5) ?
    C62A C57A C58A . . 117.8(5) ?
    C59 C58 H58 . . 119.1 ?
    C57 C58 H58 . . 119.1 ?
    C57 C58 C59 . . 121.8(4) ?
    C57A C58A H58A . . 118.9 ?
    C59A C58A C57A . . 122.3(6) ?
    C59A C58A H58A . . 118.9 ?
    C58 C59 H59 . . 121.1 ?
    C58 C59 C60 . . 117.8(5) ?
    C60 C59 H59 . . 121.1 ?
    C58A C59A H59A . . 120.8 ?
    C58A C59A C60A . . 118.5(5) ?
    C60A C59A H59A . . 120.8 ?
    C59 C60 H60 . . 120.0 ?
    C61 C60 C59 . . 120.1(5) ?
    C61 C60 H60 . . 120.0 ?
    C59A C60A H60A . . 120.2 ?
    C61A C60A C59A . . 119.6(6) ?
    C61A C60A H60A . . 120.2 ?
    C60 C61 H61 . . 119.6 ?
    C60 C61 C62 . . 120.8(4) ?
    C62 C61 H61 . . 119.6 ?
    C60A C61A H61A . . 119.1 ?
    C60A C61A C62A . . 121.8(7) ?
    C62A C61A H61A . . 119.1 ?
    C61 C62 H62 . . 120.0 ?
    C61 C62 C57 . . 120.0(5) ?
    C57 C62 H62 . . 120.0 ?
    C57A C62A C61A . . 120.2(6) ?
    C57A C62A H62A . . 119.9 ?
    C61A C62A H62A . . 119.9 ?
    O7 C63 O8 . . 125.65(13) ?
    O7 C63 C64 . . 117.57(12) ?
    O8 C63 C64 . . 116.77(12) ?
    C63 C64 H64 . . 106.8 ?
    C65 C64 C63 . . 111.78(11) ?
    C65 C64 H64 . . 106.8 ?
    C65 C64 C71 . . 113.92(12) ?
    C71 C64 C63 . . 110.41(11) ?
    C71 C64 H64 . . 106.8 ?
    C66 C65 C64 . . 123.43(13) ?
    C70 C65 C64 . . 118.73(15) ?
    C70 C65 C66 . . 117.83(16) ?
    C65 C66 H66 . . 119.3 ?
    C65 C66 C67 . . 121.46(16) ?
    C67 C66 H66 . . 119.3 ?
    C66 C67 H67 . . 120.0 ?
    C68 C67 C66 . . 120.06(18) ?
    C68 C67 H67 . . 120.0 ?
    C67 C68 H68 . . 120.4 ?
    C67 C68 C69 . . 119.17(17) ?
    C69 C68 H68 . . 120.4 ?
    C68 C69 H69 . . 119.6 ?
    C68 C69 C70 . . 120.85(19) ?
    C70 C69 H69 . . 119.6 ?
    C65 C70 C69 . . 120.59(19) ?
    C65 C70 H70 . . 119.7 ?
    C69 C70 H70 . . 119.7 ?
    C72 C71 C64 . . 119.61(13) ?
    C72 C71 C76 . . 118.06(13) ?
    C76 C71 C64 . . 122.33(13) ?
    C71 C72 H72 . . 119.5 ?
    C73 C72 C71 . . 121.02(15) ?
    C73 C72 H72 . . 119.5 ?
    C72 C73 H73 . . 119.9 ?
    C74 C73 C72 . . 120.29(15) ?
    C74 C73 H73 . . 119.9 ?
    C73 C74 H74 . . 120.4 ?
    C75 C74 C73 . . 119.18(15) ?
    C75 C74 H74 . . 120.4 ?
    C74 C75 H75 . . 119.7 ?
    C74 C75 C76 . . 120.54(15) ?
    C76 C75 H75 . . 119.7 ?
    C71 C76 H76 . . 119.6 ?
    C75 C76 C71 . . 120.88(15) ?
    C75 C76 H76 . . 119.6 ?
    C58 C57 C50 . . 113.5(4) ?
    C58 C57 C62 . . 119.6(5) ?
    C62 C57 C50 . . 126.7(5) ?
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 C21 O2 . . . . 11.3(2) ?
    Ni1 O1 C21 C22 . . . . -167.06(9) ?
    Ni1 O3 C35 O4 . . . . 6.9(2) ?
    Ni1 O3 C35 C36 . . . . -173.47(9) ?
    Ni1 O5 C49 O6 . . . . 0.3(2) ?
    Ni1 O5 C49 C50 . . . . -178.68(9) ?
    Ni1 N1 C1 C2 . . . . -179.68(11) ?
    Ni1 N1 C5 C4 . . . . 178.74(11) ?
    Ni1 N2 C6 C7 . . . . -175.36(11) ?
    Ni1 N2 C10 C9 . . . . 175.80(12) ?
    Ni2 O4 C35 O3 . . . . 9.4(2) ?
    Ni2 O4 C35 C36 . . . . -170.28(10) ?
    Ni2 O6 C49 O5 . . . . 13.1(2) ?
    Ni2 O6 C49 C50 . . . . -167.89(10) ?
    Ni2 O7 C63 O8 . . . . -17.3(2) ?
    Ni2 O7 C63 C64 . . . . 163.81(9) ?
    Ni2 N3 C11 C12 . . . . -172.46(15) ?
    Ni2 N3 C15 C14 . . . . 173.33(13) ?
    Ni2 N4 C16 C17 . . . . 177.54(13) ?
    Ni2 N4 C20 C19 . . . . -178.02(15) ?
    O1 C21 C22 C23 . . . . -78.13(16) ?
    O1 C21 C22 C29 . . . . 49.23(17) ?
    O2 C21 C22 C23 . . . . 103.38(15) ?
    O2 C21 C22 C29 . . . . -129.26(14) ?
    O3 C35 C36 C37 . . . . 128.5(3) ?
    O3 C35 C36 C37A . . . . 146.5(3) ?
    O3 C35 C36 C43 . . . . -96.69(16) ?
    O4 C35 C36 C37 . . . . -51.8(3) ?
    O4 C35 C36 C37A . . . . -33.8(3) ?
    O4 C35 C36 C43 . . . . 83.01(17) ?
    O5 C49 C50 C51 . . . . -71.40(17) ?
    O5 C49 C50 C57A . . . . 64.0(3) ?
    O5 C49 C50 C57 . . . . 45.3(3) ?
    O6 C49 C50 C51 . . . . 109.49(16) ?
    O6 C49 C50 C57A . . . . -115.1(3) ?
    O6 C49 C50 C57 . . . . -133.8(3) ?
    O7 C63 C64 C65 . . . . -46.07(17) ?
    O7 C63 C64 C71 . . . . 81.84(15) ?
    O8 C63 C64 C65 . . . . 134.96(13) ?
    O8 C63 C64 C71 . . . . -97.13(15) ?
    N1 C1 C2 C3 . . . . 1.2(2) ?
    N2 C6 C7 C8 . . . . -0.5(2) ?
    N3 C11 C12 C13 . . . . -1.2(3) ?
    N4 C16 C17 C18 . . . . 0.7(3) ?
    C1 N1 C5 C4 . . . . -1.8(2) ?
    C1 C2 C3 C4 . . . . -2.3(2) ?
    C2 C3 C4 C5 . . . . 1.4(2) ?
    C3 C4 C5 N1 . . . . 0.7(2) ?
    C5 N1 C1 C2 . . . . 0.9(2) ?
    C6 N2 C10 C9 . . . . -0.9(2) ?
    C6 C7 C8 C9 . . . . -0.6(2) ?
    C7 C8 C9 C10 . . . . 0.8(2) ?
    C8 C9 C10 N2 . . . . -0.1(3) ?
    C10 N2 C6 C7 . . . . 1.2(2) ?
    C11 N3 C15 C14 . . . . -1.3(2) ?
    C11 C12 C13 C14 . . . . -1.2(3) ?
    C12 C13 C14 C15 . . . . 2.2(3) ?
    C13 C14 C15 N3 . . . . -1.0(3) ?
    C15 N3 C11 C12 . . . . 2.4(3) ?
    C16 N4 C20 C19 . . . . -0.5(3) ?
    C16 C17 C18 C19 . . . . -0.8(3) ?
    C17 C18 C19 C20 . . . . 0.3(3) ?
    C18 C19 C20 N4 . . . . 0.4(3) ?
    C20 N4 C16 C17 . . . . 0.0(2) ?
    C21 C22 C23 C24 . . . . -158.79(13) ?
    C21 C22 C23 C28 . . . . 21.5(2) ?
    C21 C22 C29 C30 . . . . 79.85(16) ?
    C21 C22 C29 C34 . . . . -97.64(16) ?
    C22 C23 C24 C25 . . . . 179.70(15) ?
    C22 C23 C28 C27 . . . . 179.88(14) ?
    C22 C29 C30 C31 . . . . -177.09(13) ?
    C22 C29 C34 C33 . . . . 176.92(14) ?
    C23 C22 C29 C30 . . . . -152.85(13) ?
    C23 C22 C29 C34 . . . . 29.7(2) ?
    C23 C24 C25 C26 . . . . 0.7(3) ?
    C24 C23 C28 C27 . . . . 0.2(2) ?
    C24 C25 C26 C27 . . . . -0.4(3) ?
    C25 C26 C27 C28 . . . . 0.0(3) ?
    C26 C27 C28 C23 . . . . 0.1(3) ?
    C28 C23 C24 C25 . . . . -0.6(2) ?
    C29 C22 C23 C24 . . . . 76.13(17) ?
    C29 C22 C23 C28 . . . . -103.56(17) ?
    C29 C30 C31 C32 . . . . 0.0(2) ?
    C30 C29 C34 C33 . . . . -0.6(2) ?
    C30 C31 C32 C33 . . . . -0.3(2) ?
    C31 C32 C33 C34 . . . . 0.2(3) ?
    C32 C33 C34 C29 . . . . 0.2(3) ?
    C34 C29 C30 C31 . . . . 0.5(2) ?
    C35 C36 C37 C38 . . . . 80.8(6) ?
    C35 C36 C37 C42 . . . . -97.0(6) ?
    C35 C36 C37A C38A . . . . 84.2(7) ?
    C35 C36 C37A C42A . . . . -91.4(8) ?
    C35 C36 C43 C44 . . . . 2.8(3) ?
    C35 C36 C43 C44A . . . . -50.5(2) ?
    C35 C36 C43 C48 . . . . 157.13(16) ?
    C36 C37 C38 C39 . . . . -175.9(5) ?
    C36 C37 C42 C41 . . . . 177.6(4) ?
    C36 C37A C38A C39A . . . . -176.9(5) ?
    C36 C37A C42A C41A . . . . 178.3(6) ?
    C36 C43 C44 C45 . . . . 173.6(3) ?
    C36 C43 C44A C45A . . . . -173.1(3) ?
    C36 C43 C48 C47 . . . . 178.30(17) ?
    C37 C36 C43 C44A . . . . 79.7(4) ?
    C37 C36 C43 C48 . . . . -72.7(4) ?
    C37 C38 C39 C40 . . . . -2.2(8) ?
    C37A C36 C43 C44 . . . . 123.1(4) ?
    C37A C36 C43 C48 . . . . -82.6(4) ?
    C37A C38A C39A C40A . . . . -1.2(8) ?
    C38 C37 C42 C41 . . . . -0.2(9) ?
    C38 C39 C40 C41 . . . . 0.8(8) ?
    C38A C37A C42A C41A . . . . 2.4(11) ?
    C38A C39A C40A C41A . . . . 2.3(9) ?
    C39 C40 C41 C42 . . . . 0.9(7) ?
    C39A C40A C41A C42A . . . . -1.1(10) ?
    C40 C41 C42 C37 . . . . -1.2(7) ?
    C40A C41A C42A C37A . . . . -1.3(10) ?
    C42 C37 C38 C39 . . . . 1.9(9) ?
    C42A C37A C38A C39A . . . . -1.1(10) ?
    C43 C36 C37 C38 . . . . -50.1(7) ?
    C43 C36 C37 C42 . . . . 132.1(5) ?
    C43 C36 C37A C38A . . . . -36.6(8) ?
    C43 C36 C37A C42A . . . . 147.8(7) ?
    C43 C44 C45 C46 . . . . -7.0(6) ?
    C43 C44A C45A C46A . . . . 7.6(5) ?
    C44 C43 C48 C47 . . . . -24.0(3) ?
    C44 C45 C46 C47 . . . . 1.9(6) ?
    C44A C43 C48 C47 . . . . 26.6(3) ?
    C44A C45A C46A C47 . . . . -0.6(6) ?
    C45 C46 C47 C48 . . . . -8.5(5) ?
    C45A C46A C47 C48 . . . . 5.1(5) ?
    C46 C47 C48 C43 . . . . 21.7(4) ?
    C46A C47 C48 C43 . . . . -18.7(3) ?
    C48 C43 C44 C45 . . . . 17.0(4) ?
    C48 C43 C44A C45A . . . . -19.9(4) ?
    C49 C50 C51 C52 . . . . -166.44(15) ?
    C49 C50 C51 C56 . . . . 13.3(2) ?
    C49 C50 C57A C58A . . . . 61.4(5) ?
    C49 C50 C57A C62A . . . . -116.0(4) ?
    C49 C50 C57 C58 . . . . 66.8(4) ?
    C49 C50 C57 C62 . . . . -108.3(5) ?
    C50 C51 C52 C53 . . . . -178.3(2) ?
    C50 C51 C56 C55 . . . . 177.42(17) ?
    C50 C57A C58A C59A . . . . -178.0(4) ?
    C50 C57A C62A C61A . . . . 178.4(4) ?
    C51 C50 C57A C58A . . . . -170.2(3) ?
    C51 C50 C57A C62A . . . . 12.4(6) ?
    C51 C50 C57 C58 . . . . -171.0(3) ?
    C51 C50 C57 C62 . . . . 14.0(5) ?
    C51 C52 C53 C54 . . . . 0.0(4) ?
    C52 C51 C56 C55 . . . . -2.8(3) ?
    C52 C53 C54 C55 . . . . -1.2(4) ?
    C53 C54 C55 C56 . . . . 0.3(4) ?
    C54 C55 C56 C51 . . . . 1.7(3) ?
    C56 C51 C52 C53 . . . . 2.0(3) ?
    C57A C50 C51 C52 . . . . 70.2(3) ?
    C57A C50 C51 C56 . . . . -110.1(3) ?
    C57A C58A C59A C60A . . . . -0.2(6) ?
    C58 C59 C60 C61 . . . . 0.3(7) ?
    C58A C57A C62A C61A . . . . 0.9(7) ?
    C58A C59A C60A C61A . . . . 0.8(8) ?
    C59 C58 C57 C50 . . . . -174.3(4) ?
    C59 C58 C57 C62 . . . . 1.2(7) ?
    C59 C60 C61 C62 . . . . 0.4(7) ?
    C59A C60A C61A C62A . . . . -0.5(9) ?
    C60 C61 C62 C57 . . . . -0.4(6) ?
    C60A C61A C62A C57A . . . . -0.4(8) ?
    C61 C62 C57 C50 . . . . 174.4(4) ?
    C61 C62 C57 C58 . . . . -0.4(7) ?
    C62A C57A C58A C59A . . . . -0.6(7) ?
    C63 C64 C65 C66 . . . . 91.85(17) ?
    C63 C64 C65 C70 . . . . -89.17(18) ?
    C63 C64 C71 C72 . . . . 130.31(14) ?
    C63 C64 C71 C76 . . . . -50.22(18) ?
    C64 C65 C66 C67 . . . . 179.97(16) ?
    C64 C65 C70 C69 . . . . 178.8(2) ?
    C64 C71 C72 C73 . . . . 177.80(14) ?
    C64 C71 C76 C75 . . . . -178.47(14) ?
    C65 C64 C71 C72 . . . . -102.95(16) ?
    C65 C64 C71 C76 . . . . 76.52(17) ?
    C65 C66 C67 C68 . . . . 1.1(3) ?
    C66 C65 C70 C69 . . . . -2.1(3) ?
    C66 C67 C68 C69 . . . . -1.9(3) ?
    C67 C68 C69 C70 . . . . 0.8(4) ?
    C68 C69 C70 C65 . . . . 1.3(4) ?
    C70 C65 C66 C67 . . . . 1.0(3) ?
    C71 C64 C65 C66 . . . . -34.2(2) ?
    C71 C64 C65 C70 . . . . 144.81(16) ?
    C71 C72 C73 C74 . . . . 0.9(2) ?
    C72 C71 C76 C75 . . . . 1.0(2) ?
    C72 C73 C74 C75 . . . . 0.6(2) ?
    C73 C74 C75 C76 . . . . -1.3(2) ?
    C74 C75 C76 C71 . . . . 0.5(2) ?
    C76 C71 C72 C73 . . . . -1.7(2) ?
    C57 C50 C51 C52 . . . . 71.8(3) ?
    C57 C50 C51 C56 . . . . -108.5(3) ?
    C57 C58 C59 C60 . . . . -1.1(7) ?
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
    O9 H9A O2 . 0.85(2) 1.79(2) 2.6201(15) 165(2) yes
    O9 H9B O8 . 0.87(3) 1.70(3) 2.5617(14) 169(2) yes
    O9 H9B O7 . 0.87(3) 2.60(2) 3.0236(14) 111.2(18) no
    C1 H1 O5 . 0.93 2.52 2.9814(18) 110.6 no
    C5 H5 O1 . 0.93 2.51 2.9899(18) 112.3 no
    C11 H11 O7 . 0.93 2.45 2.9850(19) 116.6 no
    C8 H8 O8 2_766 0.93 2.39 3.211(2) 147.5 yes
    C12 H12 O2 2_666 0.93 2.46 3.302(2) 151.1 yes
    C15 H15 O4 . 0.93 2.60 3.089(2) 113.2 no
_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.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
data_2
_chemical_name_systematic
;
μ-Aqua-κ²O:O-di-μ-diphenylacetato-κ⁴O:O'-\
bis[(2,2'-bipyridine-κ²N,N')(diphenylacetato-κO)\
nickel(II)]--acetonitrile--diphenylacetic acid (1/2.5/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C76 H62 N4 Ni2 O9, C14 H12 O2, 2.5(C2 H3 N)'
_chemical_formula_sum     'C95 H81.50 N6.50 Ni2 O11'
_chemical_formula_iupac
               '[Ni2 (C14 H11 O2)4 (C10 H8 N2)2 (H2 O)], 2.5C2 H3 N, C14 H12 O2'
_chemical_formula_weight     1607.58
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     15.6064(3)
_cell_length_b     17.7440(4)
_cell_length_c     17.9143(4)
_cell_angle_alpha     70.462(2)
_cell_angle_beta     69.631(2)
_cell_angle_gamma     64.726(2)
_cell_volume     4103.17(18)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     31385
_cell_measurement_theta_min     2.6050
_cell_measurement_theta_max     71.7240
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'light green'
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.301
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1682
_exptl_absorpt_coefficient_mu     1.101
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_absorpt_correction_T_min     0.80917
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     100(2)
_diffrn_source     'micro-focus sealed X-ray tube'
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type
                      'Rigaku SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'CCD plate'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     52698
_diffrn_reflns_av_R_equivalents     0.0454
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_theta_min     2.697
_diffrn_reflns_theta_max     69.995
_diffrn_reflns_theta_full     67.684
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     15557
_reflns_number_gt     13874
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0430
_refine_ls_R_factor_gt     0.0384
_refine_ls_wR_factor_gt     0.1007
_refine_ls_wR_factor_ref     0.1033
_refine_ls_goodness_of_fit_ref     1.060
_refine_ls_restrained_S_all     1.060
_refine_ls_number_reflns     15557
_refine_ls_number_parameters     1079
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0489P)²+1.9174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.477
_refine_diff_density_min     -0.568
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         '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' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ni' 'Ni' -3.0029 0.5091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO  (Rigaku OD, 2017)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and DIAMOND (Brandenburg,
2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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 0.48008(2) 0.65582(2) 0.79941(2) 0.01430(7) Uani d 1 . .
    Ni Ni2 0.53556(2) 0.83920(2) 0.69046(2) 0.01383(7) Uani d 1 . .
    O O1 0.49052(8) 0.60373(7) 0.70516(7) 0.0185(2) Uani d 1 . .
    O O2 0.63673(8) 0.61134(7) 0.62971(7) 0.0198(2) Uani d 1 . .
    O O3 0.36089(8) 0.75365(7) 0.76627(7) 0.0175(2) Uani d 1 . .
    O O4 0.41490(8) 0.84939(7) 0.66178(7) 0.0179(2) Uani d 1 . .
    O O5 0.46560(8) 0.71448(7) 0.88737(6) 0.0175(2) Uani d 1 . .
    O O6 0.46012(8) 0.84528(7) 0.80835(6) 0.0183(2) Uani d 1 . .
    O O7 0.65406(8) 0.83659(7) 0.71911(7) 0.0194(2) Uani d 1 . .
    O O8 0.73202(8) 0.70008(7) 0.77037(7) 0.0223(2) Uani d 1 . .
    O O9 0.58547(8) 0.70752(7) 0.72274(7) 0.0152(2) Uani d 1 . .
    H H9A 0.6353(19) 0.7009(16) 0.7424(15) 0.048(7) Uiso d 1 . .
    H H9B 0.612(2) 0.6715(17) 0.6843(17) 0.056(8) Uiso d 1 . .
    N N1 0.58608(10) 0.53971(8) 0.84176(8) 0.0165(3) Uani d 1 . .
    N N2 0.39298(10) 0.58745(8) 0.87998(8) 0.0172(3) Uani d 1 . .
    N N3 0.50578(9) 0.96934(8) 0.65646(8) 0.0155(3) Uani d 1 . .
    N N4 0.61480(9) 0.85119(8) 0.56857(8) 0.0160(3) Uani d 1 . .
    C C1 0.68338(12) 0.51896(10) 0.81861(10) 0.0190(3) Uani d 1 . .
    H H1 0.708989 0.559389 0.780761 0.023 Uiso calc 1 . .
    C C2 0.74780(12) 0.43986(11) 0.84850(10) 0.0226(3) Uani d 1 . .
    H H2 0.814957 0.427065 0.830264 0.027 Uiso calc 1 . .
    C C3 0.70891(13) 0.38054(10) 0.90639(11) 0.0239(4) Uani d 1 . .
    H H3 0.749950 0.327487 0.928423 0.029 Uiso calc 1 . .
    C C4 0.60855(13) 0.40093(10) 0.93110(10) 0.0213(3) Uani d 1 . .
    H H4 0.581449 0.361985 0.970044 0.026 Uiso calc 1 . .
    C C5 0.54871(12) 0.48098(10) 0.89654(9) 0.0179(3) Uani d 1 . .
    C C6 0.44044(12) 0.50713(10) 0.91752(9) 0.0175(3) Uani d 1 . .
    C C7 0.39047(13) 0.45370(11) 0.97104(10) 0.0225(3) Uani d 1 . .
    H H7 0.424302 0.398764 0.996237 0.027 Uiso calc 1 . .
    C C8 0.28924(13) 0.48339(11) 0.98648(11) 0.0250(4) Uani d 1 . .
    H H8 0.254386 0.448614 1.022042 0.030 Uiso calc 1 . .
    C C9 0.24107(13) 0.56570(11) 0.94800(10) 0.0247(4) Uani d 1 . .
    H H9 0.173410 0.586946 0.957138 0.030 Uiso calc 1 . .
    C C10 0.29551(12) 0.61580(11) 0.89564(10) 0.0209(3) Uani d 1 . .
    H H10 0.262997 0.671230 0.870454 0.025 Uiso calc 1 . .
    C C11 0.45404(12) 1.02389(10) 0.70602(10) 0.0197(3) Uani d 1 . .
    H H11 0.422318 1.004061 0.758871 0.024 Uiso calc 1 . .
    C C12 0.44597(12) 1.10901(11) 0.68143(11) 0.0227(3) Uani d 1 . .
    H H12 0.409581 1.145597 0.717214 0.027 Uiso calc 1 . .
    C C13 0.49305(12) 1.13866(10) 0.60261(11) 0.0228(3) Uani d 1 . .
    H H13 0.488382 1.195575 0.584650 0.027 Uiso calc 1 . .
    C C14 0.54719(12) 1.08241(10) 0.55088(10) 0.0198(3) Uani d 1 . .
    H H14 0.579208 1.100977 0.497704 0.024 Uiso calc 1 . .
    C C15 0.55274(11) 0.99750(10) 0.58005(10) 0.0165(3) Uani d 1 . .
    C C16 0.61181(11) 0.93211(10) 0.53012(9) 0.0158(3) Uani d 1 . .
    C C17 0.66203(12) 0.95145(10) 0.44910(10) 0.0194(3) Uani d 1 . .
    H H17 0.656395 1.007695 0.422863 0.023 Uiso calc 1 . .
    C C18 0.72045(12) 0.88599(11) 0.40804(10) 0.0219(3) Uani d 1 . .
    H H18 0.755948 0.897484 0.354473 0.026 Uiso calc 1 . .
    C C19 0.72511(12) 0.80302(11) 0.44818(10) 0.0220(3) Uani d 1 . .
    H H19 0.764480 0.757818 0.422320 0.026 Uiso calc 1 . .
    C C20 0.66994(12) 0.78890(10) 0.52753(10) 0.0194(3) Uani d 1 . .
    H H20 0.671250 0.733565 0.553528 0.023 Uiso calc 1 . .
    C C21 0.35006(11) 0.81917(10) 0.70956(9) 0.0157(3) Uani d 1 . .
    C C22 0.24624(11) 0.87016(10) 0.69508(10) 0.0175(3) Uani d 1 . .
    H H22 0.232261 0.929763 0.694177 0.021 Uiso calc 1 . .
    C C23 0.24589(11) 0.86855(10) 0.61060(10) 0.0174(3) Uani d 1 . .
    C C24 0.29523(12) 0.79379(10) 0.58092(10) 0.0206(3) Uani d 1 . .
    H H24 0.329078 0.743903 0.613017 0.025 Uiso calc 1 . .
    C C25 0.29421(12) 0.79327(11) 0.50377(11) 0.0241(4) Uani d 1 . .
    H H25 0.326012 0.742855 0.485038 0.029 Uiso calc 1 . .
    C C26 0.24560(12) 0.86817(12) 0.45449(10) 0.0245(4) Uani d 1 . .
    H H26 0.245433 0.867904 0.402720 0.029 Uiso calc 1 . .
    C C27 0.19759(12) 0.94294(11) 0.48275(10) 0.0233(3) Uani d 1 . .
    H H27 0.165635 0.993117 0.449745 0.028 Uiso calc 1 . .
    C C28 0.19710(11) 0.94312(10) 0.56054(10) 0.0193(3) Uani d 1 . .
    H H28 0.163930 0.993413 0.579447 0.023 Uiso calc 1 . .
    C C29 0.16779(11) 0.84258(10) 0.76417(10) 0.0198(3) Uani d 1 . .
    C C30 0.12384(15) 0.88219(14) 0.82986(12) 0.0346(4) Uani d 1 . .
    H H30 0.142474 0.925150 0.830629 0.042 Uiso calc 1 . .
    C C31 0.05241(18) 0.85864(17) 0.89449(13) 0.0486(6) Uani d 1 . .
    H H31 0.023242 0.886268 0.937709 0.058 Uiso calc 1 . .
    C C32 0.02449(15) 0.79395(15) 0.89470(12) 0.0364(5) Uani d 1 . .
    H H32 -0.023219 0.778066 0.937905 0.044 Uiso calc 1 . .
    C C33 0.06808(13) 0.75360(13) 0.83038(12) 0.0305(4) Uani d 1 . .
    H H33 0.050244 0.709887 0.830271 0.037 Uiso calc 1 . .
    C C34 0.13897(13) 0.77814(11) 0.76533(11) 0.0262(4) Uani d 1 . .
    H H34 0.167465 0.750807 0.721927 0.031 Uiso calc 1 . .
    C C35 0.44896(11) 0.79360(10) 0.87518(9) 0.0164(3) Uani d 1 . .
    C C36 0.41004(12) 0.82922(10) 0.95331(9) 0.0185(3) Uani d 1 . .
    H H36 0.354080 0.811623 0.986419 0.022 Uiso calc 1 . .
    C C37 0.48648(12) 0.78748(10) 1.00317(10) 0.0190(3) Uani d 1 . .
    C C38 0.45875(14) 0.76057(11) 1.08758(10) 0.0243(4) Uani d 1 . .
    H H38 0.393679 0.767059 1.112933 0.029 Uiso calc 1 . .
    C C39 0.52729(15) 0.72404(12) 1.13450(11) 0.0308(4) Uani d 1 . .
    H H39 0.507869 0.706461 1.190834 0.037 Uiso calc 1 . .
    C C40 0.62440(15) 0.71393(11) 1.09719(12) 0.0295(4) Uani d 1 . .
    H H40 0.670004 0.690449 1.128580 0.035 Uiso calc 1 . .
    C C41 0.65370(14) 0.73885(11) 1.01294(12) 0.0279(4) Uani d 1 . .
    H H41 0.719122 0.730931 0.987748 0.033 Uiso calc 1 . .
    C C42 0.58490(13) 0.77572(11) 0.96624(10) 0.0232(3) Uani d 1 . .
    H H42 0.604697 0.792697 0.909870 0.028 Uiso calc 1 . .
    C C43 0.37201(13) 0.92683(10) 0.93423(10) 0.0218(3) Uani d 1 . .
    C C44 0.27937(14) 0.97071(12) 0.91935(11) 0.0289(4) Uani d 1 . .
    H H44 0.241471 0.940156 0.923569 0.035 Uiso calc 1 . .
    C C45 0.24237(16) 1.05974(13) 0.89821(12) 0.0372(5) Uani d 1 . .
    H H45 0.180404 1.088070 0.888234 0.045 Uiso calc 1 . .
    C C46 0.29814(17) 1.10600(12) 0.89207(12) 0.0366(5) Uani d 1 . .
    H H46 0.273687 1.165372 0.878082 0.044 Uiso calc 1 . .
    C C47 0.39007(16) 1.06340(12) 0.90685(12) 0.0329(4) Uani d 1 . .
    H H47 0.427576 1.094212 0.902899 0.039 Uiso calc 1 . .
    C C48 0.42706(14) 0.97426(11) 0.92772(11) 0.0262(4) Uani d 1 . .
    H H48 0.489187 0.946202 0.937382 0.031 Uiso calc 1 . .
    C C49 0.56412(11) 0.58864(10) 0.64647(9) 0.0174(3) Uani d 1 . .
    C C50 0.57011(12) 0.53499(10) 0.59164(10) 0.0192(3) Uani d 1 . .
    H H50 0.508387 0.524739 0.609162 0.023 Uiso calc 1 . .
    C C51 0.58260(12) 0.58163(10) 0.50230(10) 0.0195(3) Uani d 1 . .
    C C52 0.51097(13) 0.60167(10) 0.46238(11) 0.0225(3) Uani d 1 . .
    H H52 0.455630 0.587378 0.490997 0.027 Uiso calc 1 . .
    C C53 0.52074(14) 0.64282(11) 0.38019(11) 0.0260(4) Uani d 1 . .
    H H53 0.471809 0.656302 0.354592 0.031 Uiso calc 1 . .
    C C54 0.60332(14) 0.66364(11) 0.33663(11) 0.0273(4) Uani d 1 . .
    H H54 0.610502 0.690168 0.281556 0.033 Uiso calc 1 . .
    C C55 0.67510(13) 0.64478(11) 0.37547(11) 0.0262(4) Uani d 1 . .
    H H55 0.730455 0.658928 0.346437 0.031 Uiso calc 1 . .
    C C56 0.66473(12) 0.60474(11) 0.45774(10) 0.0231(3) Uani d 1 . .
    H H56 0.712837 0.593173 0.483497 0.028 Uiso calc 1 . .
    C C57 0.65133(13) 0.44844(10) 0.60972(10) 0.0225(3) Uani d 1 . .
    C C58 0.64922(15) 0.40498(11) 0.69087(11) 0.0293(4) Uani d 1 . .
    H H58 0.598061 0.427982 0.732212 0.035 Uiso calc 1 . .
    C C59 0.72236(18) 0.32799(12) 0.71066(13) 0.0394(5) Uani d 1 . .
    H H59 0.720099 0.299903 0.765039 0.047 Uiso calc 1 . .
    C C60 0.79861(19) 0.29282(13) 0.64989(14) 0.0468(6) Uani d 1 . .
    H H60 0.848441 0.241750 0.663116 0.056 Uiso calc 1 . .
    C C61 0.80003(19) 0.33431(14) 0.56931(14) 0.0488(6) Uani d 1 . .
    H H61 0.850476 0.310422 0.528070 0.059 Uiso calc 1 . .
    C C62 0.72678(16) 0.41137(12) 0.54935(12) 0.0350(4) Uani d 1 . .
    H H62 0.728404 0.438390 0.494809 0.042 Uiso calc 1 . .
    C C63 0.72383(11) 0.77861(10) 0.74597(9) 0.0169(3) Uani d 1 . .
    C C64 0.80523(11) 0.80416(10) 0.74729(10) 0.0182(3) Uani d 1 . .
    H H64 0.842930 0.758017 0.784632 0.022 Uiso calc 1 . .
    C C65 0.87439(11) 0.81350(10) 0.66271(10) 0.0180(3) Uani d 1 . .
    C C66 0.95957(13) 0.82589(12) 0.65567(11) 0.0263(4) Uani d 1 . .
    H H66 0.972867 0.826310 0.702232 0.032 Uiso calc 1 . .
    C C67 1.02485(13) 0.83759(12) 0.58085(12) 0.0299(4) Uani d 1 . .
    H H67 1.081118 0.845864 0.577599 0.036 Uiso calc 1 . .
    C C68 1.00631(12) 0.83695(11) 0.51108(11) 0.0247(4) Uani d 1 . .
    H H68 1.049263 0.845778 0.460590 0.030 Uiso calc 1 . .
    C C69 0.92303(13) 0.82302(12) 0.51719(11) 0.0285(4) Uani d 1 . .
    H H69 0.910804 0.821342 0.470638 0.034 Uiso calc 1 . .
    C C70 0.85750(12) 0.81150(12) 0.59241(11) 0.0261(4) Uani d 1 . .
    H H70 0.801798 0.802374 0.595575 0.031 Uiso calc 1 . .
    C C71 0.76376(11) 0.88550(11) 0.77937(10) 0.0197(3) Uani d 1 . .
    C C72 0.70963(12) 0.96398(11) 0.73765(11) 0.0228(3) Uani d 1 . .
    H H72 0.700113 0.967920 0.687836 0.027 Uiso calc 1 . .
    C C73 0.66983(14) 1.03629(12) 0.77002(13) 0.0310(4) Uani d 1 . .
    H H73 0.632863 1.088071 0.742332 0.037 Uiso calc 1 . .
    C C74 0.68524(15) 1.03124(14) 0.84358(13) 0.0379(5) Uani d 1 . .
    H H74 0.658301 1.079553 0.865327 0.045 Uiso calc 1 . .
    C C75 0.74056(16) 0.95449(14) 0.88447(12) 0.0378(5) Uani d 1 . .
    H H75 0.751926 0.951382 0.933229 0.045 Uiso calc 1 . .
    C C76 0.77938(14) 0.88169(13) 0.85280(11) 0.0276(4) Uani d 1 . .
    H H76 0.816069 0.830049 0.880898 0.033 Uiso calc 1 . .
    O O10 0.89816(10) 0.61438(9) 0.89341(9) 0.0355(3) Uani d 1 . .
    O O11 0.88935(9) 0.57424(8) 0.79119(8) 0.0289(3) Uani d 1 . .
    H H11A 0.838938 0.616186 0.792339 0.043 Uiso calc 1 . .
    C C77 0.93148(12) 0.56702(11) 0.84692(11) 0.0237(4) Uani d 1 . .
    C C78 1.02974(12) 0.49329(11) 0.84603(11) 0.0235(3) Uani d 1 . .
    H H78 1.039539 0.476404 0.901272 0.028 Uiso calc 1 . .
    C C79 1.03147(12) 0.41411(11) 0.82837(11) 0.0237(4) Uani d 1 . .
    C C80 1.05206(13) 0.40451(11) 0.74937(11) 0.0264(4) Uani d 1 . .
    H H80 1.066850 0.446779 0.705243 0.032 Uiso calc 1 . .
    C C81 1.05078(14) 0.33216(12) 0.73555(12) 0.0305(4) Uani d 1 . .
    H H81 1.064899 0.326481 0.682382 0.037 Uiso calc 1 . .
    C C82 1.02850(16) 0.26856(12) 0.80082(13) 0.0359(4) Uani d 1 . .
    H H82 1.027416 0.220442 0.791612 0.043 Uiso calc 1 . .
    C C83 1.00797(17) 0.27756(13) 0.87961(13) 0.0401(5) Uani d 1 . .
    H H83 0.992834 0.235336 0.923606 0.048 Uiso calc 1 . .
    C C84 1.00983(15) 0.34950(12) 0.89346(12) 0.0319(4) Uani d 1 . .
    H H84 0.996505 0.354561 0.946720 0.038 Uiso calc 1 . .
    C C85 1.11269(12) 0.52450(11) 0.78942(11) 0.0242(4) Uani d 1 . .
    C C86 1.10475(14) 0.58408(12) 0.71570(11) 0.0292(4) Uani d 1 . .
    H H86 1.046494 0.607358 0.699466 0.035 Uiso calc 1 . .
    C C87 1.18377(15) 0.60882(13) 0.66634(13) 0.0350(4) Uani d 1 . .
    H H87 1.177694 0.648958 0.617503 0.042 Uiso calc 1 . .
    C C88 1.27130(15) 0.57424(13) 0.68924(14) 0.0386(5) Uani d 1 . .
    H H88 1.324112 0.590409 0.655647 0.046 Uiso calc 1 . .
    C C89 1.27958(14) 0.51551(13) 0.76243(15) 0.0385(5) Uani d 1 . .
    H H89 1.338045 0.492216 0.778348 0.046 Uiso calc 1 . .
    C C90 1.20077(13) 0.49130(12) 0.81212(13) 0.0302(4) Uani d 1 . .
    H H90 1.206847 0.452185 0.861503 0.036 Uiso calc 1 . .
    N N6 0.89316(15) 0.60085(15) 0.47738(14) 0.0648(7) Uani d 1 . .
    C C93 0.88350(15) 0.55719(16) 0.54003(14) 0.0442(5) Uani d 1 . .
    C C94 0.87032(16) 0.50006(17) 0.62001(14) 0.0516(6) Uani d 1 . .
    H H94A 0.916505 0.443505 0.616880 0.077 Uiso calc 1 . .
    H H94B 0.805227 0.499029 0.637100 0.077 Uiso calc 1 . .
    H H94C 0.880535 0.520018 0.658735 0.077 Uiso calc 1 . .
    N N7 0.0085(7) 0.9325(6) 1.0732(5) 0.048(2) Uani d 0.25 A 1
    N N7A 0.2022(7) 0.8257(6) 1.1303(6) 0.054(2) Uani d 0.25 B 2
    C C95 0.0792(9) 0.9005(6) 1.0992(6) 0.029(2) Uani d 0.25 A 1
    C C95A 0.1436(11) 0.8766(8) 1.1074(6) 0.032(3) Uani d 0.25 B 2
    C C96 0.1568(13) 0.8685(14) 1.1297(10) 0.077(5) Uani d 0.25 A 1
    H H96A 0.211175 0.833762 1.095444 0.116 Uiso calc 0.25 A 1
    H H96B 0.143095 0.834327 1.183626 0.116 Uiso calc 0.25 A 1
    H H96C 0.172317 0.914338 1.132223 0.116 Uiso calc 0.25 A 1
    C C96A 0.0590(11) 0.9333(12) 1.0781(9) 0.077(5) Uani d 0.25 B 2
    H H96D 0.077731 0.953874 1.020192 0.116 Uiso calc 0.25 B 2
    H H96E 0.026954 0.980730 1.104414 0.116 Uiso calc 0.25 B 2
    H H96F 0.015204 0.903620 1.089938 0.116 Uiso calc 0.25 B 2
    N N5 0.03424(17) 1.10131(13) 0.70838(13) 0.0529(5) Uani d 1 . .
    C C91 -0.00598(16) 1.06094(13) 0.70844(14) 0.0394(5) Uani d 1 . .
    C C92 -0.05605(17) 1.00871(16) 0.70753(17) 0.0521(6) Uani d 1 . .
    H H92A -0.033938 0.994942 0.654951 0.078 Uiso calc 1 . .
    H H92B -0.125133 1.039643 0.718338 0.078 Uiso calc 1 . .
    H H92C -0.042191 0.956998 0.748700 0.078 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . 2.1107(11) ?
    Ni1 O3 . 2.0367(11) ?
    Ni1 O5 . 2.0654(11) ?
    Ni1 O9 . 2.0752(11) ?
    Ni1 N1 . 2.1154(13) ?
    Ni1 N2 . 2.0672(13) ?
    Ni2 O4 . 2.0403(11) ?
    Ni2 O6 . 2.0423(11) ?
    Ni2 O7 . 2.0633(11) ?
    Ni2 O9 . 2.0630(11) ?
    Ni2 N3 . 2.0639(13) ?
    Ni2 N4 . 2.0921(13) ?
    O1 C49 . 1.2575(19) ?
    O2 C49 . 1.2683(19) ?
    O3 C21 . 1.2546(19) ?
    O4 C21 . 1.2640(19) ?
    O5 C35 . 1.2685(19) ?
    O6 C35 . 1.2497(19) ?
    O7 C63 . 1.2461(19) ?
    O8 C63 . 1.2762(19) ?
    O9 H9A . 0.91(3) ?
    O9 H9B . 0.96(3) ?
    N1 C1 . 1.342(2) ?
    N1 C5 . 1.351(2) ?
    N2 C6 . 1.355(2) ?
    N2 C10 . 1.338(2) ?
    N3 C11 . 1.336(2) ?
    N3 C15 . 1.348(2) ?
    N4 C16 . 1.357(2) ?
    N4 C20 . 1.339(2) ?
    C1 H1 . 0.9300 ?
    C1 C2 . 1.391(2) ?
    C2 H2 . 0.9300 ?
    C2 C3 . 1.389(2) ?
    C3 H3 . 0.9300 ?
    C3 C4 . 1.386(2) ?
    C4 H4 . 0.9300 ?
    C4 C5 . 1.398(2) ?
    C5 C6 . 1.489(2) ?
    C6 C7 . 1.389(2) ?
    C7 H7 . 0.9300 ?
    C7 C8 . 1.390(3) ?
    C8 H8 . 0.9300 ?
    C8 C9 . 1.387(3) ?
    C9 H9 . 0.9300 ?
    C9 C10 . 1.387(2) ?
    C10 H10 . 0.9300 ?
    C11 H11 . 0.9300 ?
    C11 C12 . 1.387(2) ?
    C12 H12 . 0.9300 ?
    C12 C13 . 1.386(2) ?
    C13 H13 . 0.9300 ?
    C13 C14 . 1.387(2) ?
    C14 H14 . 0.9300 ?
    C14 C15 . 1.394(2) ?
    C15 C16 . 1.484(2) ?
    C16 C17 . 1.394(2) ?
    C17 H17 . 0.9300 ?
    C17 C18 . 1.386(2) ?
    C18 H18 . 0.9300 ?
    C18 C19 . 1.388(2) ?
    C19 H19 . 0.9300 ?
    C19 C20 . 1.385(2) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.547(2) ?
    C22 H22 . 0.9800 ?
    C22 C23 . 1.525(2) ?
    C22 C29 . 1.524(2) ?
    C23 C24 . 1.396(2) ?
    C23 C28 . 1.399(2) ?
    C24 H24 . 0.9300 ?
    C24 C25 . 1.391(2) ?
    C25 H25 . 0.9300 ?
    C25 C26 . 1.393(3) ?
    C26 H26 . 0.9300 ?
    C26 C27 . 1.384(3) ?
    C27 H27 . 0.9300 ?
    C27 C28 . 1.392(2) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.389(3) ?
    C29 C34 . 1.388(2) ?
    C30 H30 . 0.9300 ?
    C30 C31 . 1.391(3) ?
    C31 H31 . 0.9300 ?
    C31 C32 . 1.390(3) ?
    C32 H32 . 0.9300 ?
    C32 C33 . 1.376(3) ?
    C33 H33 . 0.9300 ?
    C33 C34 . 1.395(2) ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.549(2) ?
    C36 H36 . 0.9800 ?
    C36 C37 . 1.521(2) ?
    C36 C43 . 1.529(2) ?
    C37 C38 . 1.393(2) ?
    C37 C42 . 1.397(2) ?
    C38 H38 . 0.9300 ?
    C38 C39 . 1.393(3) ?
    C39 H39 . 0.9300 ?
    C39 C40 . 1.385(3) ?
    C40 H40 . 0.9300 ?
    C40 C41 . 1.389(3) ?
    C41 H41 . 0.9300 ?
    C41 C42 . 1.393(2) ?
    C42 H42 . 0.9300 ?
    C43 C44 . 1.391(3) ?
    C43 C48 . 1.393(3) ?
    C44 H44 . 0.9300 ?
    C44 C45 . 1.395(3) ?
    C45 H45 . 0.9300 ?
    C45 C46 . 1.388(3) ?
    C46 H46 . 0.9300 ?
    C46 C47 . 1.380(3) ?
    C47 H47 . 0.9300 ?
    C47 C48 . 1.396(3) ?
    C48 H48 . 0.9300 ?
    C49 C50 . 1.538(2) ?
    C50 H50 . 0.9800 ?
    C50 C51 . 1.523(2) ?
    C50 C57 . 1.536(2) ?
    C51 C52 . 1.391(2) ?
    C51 C56 . 1.402(2) ?
    C52 H52 . 0.9300 ?
    C52 C53 . 1.394(2) ?
    C53 H53 . 0.9300 ?
    C53 C54 . 1.386(3) ?
    C54 H54 . 0.9300 ?
    C54 C55 . 1.385(3) ?
    C55 H55 . 0.9300 ?
    C55 C56 . 1.391(2) ?
    C56 H56 . 0.9300 ?
    C57 C58 . 1.396(2) ?
    C57 C62 . 1.385(3) ?
    C58 H58 . 0.9300 ?
    C58 C59 . 1.386(3) ?
    C59 H59 . 0.9300 ?
    C59 C60 . 1.382(3) ?
    C60 H60 . 0.9300 ?
    C60 C61 . 1.381(3) ?
    C61 H61 . 0.9300 ?
    C61 C62 . 1.388(3) ?
    C62 H62 . 0.9300 ?
    C63 C64 . 1.529(2) ?
    C64 H64 . 0.9800 ?
    C64 C65 . 1.528(2) ?
    C64 C71 . 1.527(2) ?
    C65 C66 . 1.395(2) ?
    C65 C70 . 1.388(2) ?
    C66 H66 . 0.9300 ?
    C66 C67 . 1.386(3) ?
    C67 H67 . 0.9300 ?
    C67 C68 . 1.382(3) ?
    C68 H68 . 0.9300 ?
    C68 C69 . 1.385(3) ?
    C69 H69 . 0.9300 ?
    C69 C70 . 1.392(2) ?
    C70 H70 . 0.9300 ?
    C71 C72 . 1.396(2) ?
    C71 C76 . 1.394(2) ?
    C72 H72 . 0.9300 ?
    C72 C73 . 1.391(2) ?
    C73 H73 . 0.9300 ?
    C73 C74 . 1.388(3) ?
    C74 H74 . 0.9300 ?
    C74 C75 . 1.380(3) ?
    C75 H75 . 0.9300 ?
    C75 C76 . 1.393(3) ?
    C76 H76 . 0.9300 ?
    O10 C77 . 1.210(2) ?
    O11 H11A . 0.8200 ?
    O11 C77 . 1.321(2) ?
    C77 C78 . 1.532(2) ?
    C78 H78 . 0.9800 ?
    C78 C79 . 1.528(2) ?
    C78 C85 . 1.528(2) ?
    C79 C80 . 1.390(3) ?
    C79 C84 . 1.397(3) ?
    C80 H80 . 0.9300 ?
    C80 C81 . 1.396(3) ?
    C81 H81 . 0.9300 ?
    C81 C82 . 1.390(3) ?
    C82 H82 . 0.9300 ?
    C82 C83 . 1.383(3) ?
    C83 H83 . 0.9300 ?
    C83 C84 . 1.393(3) ?
    C84 H84 . 0.9300 ?
    C85 C86 . 1.395(3) ?
    C85 C90 . 1.393(3) ?
    C86 H86 . 0.9300 ?
    C86 C87 . 1.392(3) ?
    C87 H87 . 0.9300 ?
    C87 C88 . 1.385(3) ?
    C88 H88 . 0.9300 ?
    C88 C89 . 1.382(3) ?
    C89 H89 . 0.9300 ?
    C89 C90 . 1.387(3) ?
    C90 H90 . 0.9300 ?
    N6 C93 . 1.133(3) ?
    C93 C94 . 1.458(3) ?
    C94 H94A . 0.9600 ?
    C94 H94B . 0.9600 ?
    C94 H94C . 0.9600 ?
    N7 C95 . 1.184(15) ?
    N7A C95A . 1.062(15) ?
    C95 C96 . 1.324(19) ?
    C95A C96A . 1.424(17) ?
    C96 H96A . 0.9600 ?
    C96 H96B . 0.9600 ?
    C96 H96C . 0.9600 ?
    C96A H96D . 0.9600 ?
    C96A H96E . 0.9600 ?
    C96A H96F . 0.9600 ?
    N5 C91 . 1.136(3) ?
    C91 C92 . 1.452(3) ?
    C92 H92A . 0.9600 ?
    C92 H92B . 0.9600 ?
    C92 H92C . 0.9600 ?
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 N1 . . 88.76(5) ?
    O3 Ni1 O1 . . 87.17(4) ?
    O3 Ni1 O5 . . 89.56(4) ?
    O3 Ni1 O9 . . 98.04(4) ?
    O3 Ni1 N1 . . 168.74(5) ?
    O3 Ni1 N2 . . 90.73(5) ?
    O5 Ni1 O1 . . 176.31(4) ?
    O5 Ni1 O9 . . 88.97(4) ?
    O5 Ni1 N1 . . 94.77(5) ?
    O5 Ni1 N2 . . 92.21(5) ?
    O9 Ni1 O1 . . 89.79(4) ?
    O9 Ni1 N1 . . 92.44(5) ?
    N2 Ni1 O1 . . 89.55(5) ?
    N2 Ni1 O9 . . 171.17(5) ?
    N2 Ni1 N1 . . 78.74(5) ?
    O4 Ni2 O6 . . 91.24(5) ?
    O4 Ni2 O7 . . 176.60(4) ?
    O4 Ni2 O9 . . 94.49(4) ?
    O4 Ni2 N3 . . 93.24(5) ?
    O4 Ni2 N4 . . 92.72(5) ?
    O6 Ni2 O7 . . 88.03(5) ?
    O6 Ni2 O9 . . 90.43(4) ?
    O6 Ni2 N3 . . 92.11(5) ?
    O6 Ni2 N4 . . 170.92(5) ?
    O7 Ni2 N3 . . 83.47(5) ?
    O7 Ni2 N4 . . 87.53(5) ?
    O9 Ni2 O7 . . 88.84(4) ?
    O9 Ni2 N3 . . 171.81(5) ?
    O9 Ni2 N4 . . 97.39(5) ?
    N3 Ni2 N4 . . 79.52(5) ?
    C49 O1 Ni1 . . 123.88(10) ?
    C21 O3 Ni1 . . 133.52(10) ?
    C21 O4 Ni2 . . 125.18(10) ?
    C35 O5 Ni1 . . 123.96(10) ?
    C35 O6 Ni2 . . 136.92(10) ?
    C63 O7 Ni2 . . 134.27(10) ?
    Ni1 O9 H9A . . 118.5(16) ?
    Ni1 O9 H9B . . 97.3(16) ?
    Ni2 O9 Ni1 . . 114.61(5) ?
    Ni2 O9 H9A . . 96.8(16) ?
    Ni2 O9 H9B . . 123.8(16) ?
    H9A O9 H9B . . 107(2) ?
    C1 N1 Ni1 . . 127.18(11) ?
    C1 N1 C5 . . 118.55(14) ?
    C5 N1 Ni1 . . 114.25(10) ?
    C6 N2 Ni1 . . 116.03(11) ?
    C10 N2 Ni1 . . 125.10(11) ?
    C10 N2 C6 . . 118.84(14) ?
    C11 N3 Ni2 . . 125.40(11) ?
    C11 N3 C15 . . 119.12(13) ?
    C15 N3 Ni2 . . 115.04(10) ?
    C16 N4 Ni2 . . 113.83(10) ?
    C20 N4 Ni2 . . 127.69(11) ?
    C20 N4 C16 . . 118.39(13) ?
    N1 C1 H1 . . 118.4 ?
    N1 C1 C2 . . 123.13(15) ?
    C2 C1 H1 . . 118.4 ?
    C1 C2 H2 . . 121.0 ?
    C3 C2 C1 . . 118.07(15) ?
    C3 C2 H2 . . 121.0 ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 C2 . . 119.57(15) ?
    C4 C3 H3 . . 120.2 ?
    C3 C4 H4 . . 120.5 ?
    C3 C4 C5 . . 118.93(15) ?
    C5 C4 H4 . . 120.5 ?
    N1 C5 C4 . . 121.70(15) ?
    N1 C5 C6 . . 115.78(14) ?
    C4 C5 C6 . . 122.52(14) ?
    N2 C6 C5 . . 115.18(14) ?
    N2 C6 C7 . . 121.64(15) ?
    C7 C6 C5 . . 123.17(15) ?
    C6 C7 H7 . . 120.4 ?
    C6 C7 C8 . . 119.16(16) ?
    C8 C7 H7 . . 120.4 ?
    C7 C8 H8 . . 120.5 ?
    C9 C8 C7 . . 118.93(16) ?
    C9 C8 H8 . . 120.5 ?
    C8 C9 H9 . . 120.6 ?
    C8 C9 C10 . . 118.88(16) ?
    C10 C9 H9 . . 120.6 ?
    N2 C10 C9 . . 122.54(16) ?
    N2 C10 H10 . . 118.7 ?
    C9 C10 H10 . . 118.7 ?
    N3 C11 H11 . . 118.8 ?
    N3 C11 C12 . . 122.32(15) ?
    C12 C11 H11 . . 118.8 ?
    C11 C12 H12 . . 120.6 ?
    C13 C12 C11 . . 118.87(16) ?
    C13 C12 H12 . . 120.6 ?
    C12 C13 H13 . . 120.4 ?
    C12 C13 C14 . . 119.18(15) ?
    C14 C13 H13 . . 120.4 ?
    C13 C14 H14 . . 120.6 ?
    C13 C14 C15 . . 118.77(15) ?
    C15 C14 H14 . . 120.6 ?
    N3 C15 C14 . . 121.73(15) ?
    N3 C15 C16 . . 115.72(13) ?
    C14 C15 C16 . . 122.54(14) ?
    N4 C16 C15 . . 115.70(13) ?
    N4 C16 C17 . . 121.52(14) ?
    C17 C16 C15 . . 122.78(14) ?
    C16 C17 H17 . . 120.3 ?
    C18 C17 C16 . . 119.34(15) ?
    C18 C17 H17 . . 120.3 ?
    C17 C18 H18 . . 120.5 ?
    C17 C18 C19 . . 118.92(15) ?
    C19 C18 H18 . . 120.5 ?
    C18 C19 H19 . . 120.7 ?
    C20 C19 C18 . . 118.66(15) ?
    C20 C19 H19 . . 120.7 ?
    N4 C20 C19 . . 123.08(15) ?
    N4 C20 H20 . . 118.5 ?
    C19 C20 H20 . . 118.5 ?
    O3 C21 O4 . . 127.39(14) ?
    O3 C21 C22 . . 117.61(13) ?
    O4 C21 C22 . . 115.00(13) ?
    C21 C22 H22 . . 106.5 ?
    C23 C22 C21 . . 109.61(13) ?
    C23 C22 H22 . . 106.5 ?
    C29 C22 C21 . . 112.83(13) ?
    C29 C22 H22 . . 106.5 ?
    C29 C22 C23 . . 114.34(13) ?
    C24 C23 C22 . . 121.23(14) ?
    C24 C23 C28 . . 118.61(15) ?
    C28 C23 C22 . . 120.16(14) ?
    C23 C24 H24 . . 119.7 ?
    C25 C24 C23 . . 120.58(15) ?
    C25 C24 H24 . . 119.7 ?
    C24 C25 H25 . . 119.9 ?
    C24 C25 C26 . . 120.11(16) ?
    C26 C25 H25 . . 119.9 ?
    C25 C26 H26 . . 120.1 ?
    C27 C26 C25 . . 119.86(16) ?
    C27 C26 H26 . . 120.1 ?
    C26 C27 H27 . . 120.0 ?
    C26 C27 C28 . . 120.03(16) ?
    C28 C27 H27 . . 120.0 ?
    C23 C28 H28 . . 119.6 ?
    C27 C28 C23 . . 120.79(16) ?
    C27 C28 H28 . . 119.6 ?
    C30 C29 C22 . . 119.11(15) ?
    C34 C29 C22 . . 122.88(15) ?
    C34 C29 C30 . . 118.00(16) ?
    C29 C30 H30 . . 119.5 ?
    C29 C30 C31 . . 121.05(19) ?
    C31 C30 H30 . . 119.5 ?
    C30 C31 H31 . . 119.9 ?
    C32 C31 C30 . . 120.2(2) ?
    C32 C31 H31 . . 119.9 ?
    C31 C32 H32 . . 120.3 ?
    C33 C32 C31 . . 119.38(18) ?
    C33 C32 H32 . . 120.3 ?
    C32 C33 H33 . . 119.9 ?
    C32 C33 C34 . . 120.13(18) ?
    C34 C33 H33 . . 119.9 ?
    C29 C34 C33 . . 121.24(17) ?
    C29 C34 H34 . . 119.4 ?
    C33 C34 H34 . . 119.4 ?
    O5 C35 C36 . . 115.18(13) ?
    O6 C35 O5 . . 127.83(14) ?
    O6 C35 C36 . . 116.99(13) ?
    C35 C36 H36 . . 106.7 ?
    C37 C36 C35 . . 110.00(13) ?
    C37 C36 H36 . . 106.7 ?
    C37 C36 C43 . . 114.12(13) ?
    C43 C36 C35 . . 112.06(13) ?
    C43 C36 H36 . . 106.7 ?
    C38 C37 C36 . . 119.95(15) ?
    C38 C37 C42 . . 118.61(16) ?
    C42 C37 C36 . . 121.44(14) ?
    C37 C38 H38 . . 119.6 ?
    C37 C38 C39 . . 120.81(17) ?
    C39 C38 H38 . . 119.6 ?
    C38 C39 H39 . . 120.0 ?
    C40 C39 C38 . . 119.95(17) ?
    C40 C39 H39 . . 120.0 ?
    C39 C40 H40 . . 120.0 ?
    C39 C40 C41 . . 120.03(17) ?
    C41 C40 H40 . . 120.0 ?
    C40 C41 H41 . . 120.1 ?
    C40 C41 C42 . . 119.85(18) ?
    C42 C41 H41 . . 120.1 ?
    C37 C42 H42 . . 119.6 ?
    C41 C42 C37 . . 120.72(16) ?
    C41 C42 H42 . . 119.6 ?
    C44 C43 C36 . . 118.50(16) ?
    C44 C43 C48 . . 118.20(16) ?
    C48 C43 C36 . . 123.25(16) ?
    C43 C44 H44 . . 119.4 ?
    C43 C44 C45 . . 121.14(19) ?
    C45 C44 H44 . . 119.4 ?
    C44 C45 H45 . . 120.0 ?
    C46 C45 C44 . . 119.92(19) ?
    C46 C45 H45 . . 120.0 ?
    C45 C46 H46 . . 120.2 ?
    C47 C46 C45 . . 119.63(17) ?
    C47 C46 H46 . . 120.2 ?
    C46 C47 H47 . . 119.8 ?
    C46 C47 C48 . . 120.32(19) ?
    C48 C47 H47 . . 119.8 ?
    C43 C48 C47 . . 120.80(18) ?
    C43 C48 H48 . . 119.6 ?
    C47 C48 H48 . . 119.6 ?
    O1 C49 O2 . . 125.58(14) ?
    O1 C49 C50 . . 118.18(14) ?
    O2 C49 C50 . . 116.19(14) ?
    C49 C50 H50 . . 107.7 ?
    C51 C50 C49 . . 111.94(13) ?
    C51 C50 H50 . . 107.7 ?
    C51 C50 C57 . . 115.15(13) ?
    C57 C50 C49 . . 106.33(13) ?
    C57 C50 H50 . . 107.7 ?
    C52 C51 C50 . . 119.45(15) ?
    C52 C51 C56 . . 118.11(15) ?
    C56 C51 C50 . . 122.44(15) ?
    C51 C52 H52 . . 119.4 ?
    C51 C52 C53 . . 121.11(17) ?
    C53 C52 H52 . . 119.4 ?
    C52 C53 H53 . . 120.0 ?
    C54 C53 C52 . . 120.02(17) ?
    C54 C53 H53 . . 120.0 ?
    C53 C54 H54 . . 120.1 ?
    C55 C54 C53 . . 119.70(16) ?
    C55 C54 H54 . . 120.1 ?
    C54 C55 H55 . . 119.9 ?
    C54 C55 C56 . . 120.25(17) ?
    C56 C55 H55 . . 119.9 ?
    C51 C56 H56 . . 119.6 ?
    C55 C56 C51 . . 120.78(16) ?
    C55 C56 H56 . . 119.6 ?
    C58 C57 C50 . . 118.56(15) ?
    C62 C57 C50 . . 123.18(16) ?
    C62 C57 C58 . . 118.26(17) ?
    C57 C58 H58 . . 119.6 ?
    C59 C58 C57 . . 120.88(18) ?
    C59 C58 H58 . . 119.6 ?
    C58 C59 H59 . . 119.9 ?
    C60 C59 C58 . . 120.23(19) ?
    C60 C59 H59 . . 119.9 ?
    C59 C60 H60 . . 120.4 ?
    C61 C60 C59 . . 119.29(19) ?
    C61 C60 H60 . . 120.4 ?
    C60 C61 H61 . . 119.7 ?
    C60 C61 C62 . . 120.6(2) ?
    C62 C61 H61 . . 119.7 ?
    C57 C62 C61 . . 120.74(18) ?
    C57 C62 H62 . . 119.6 ?
    C61 C62 H62 . . 119.6 ?
    O7 C63 O8 . . 124.10(14) ?
    O7 C63 C64 . . 117.08(14) ?
    O8 C63 C64 . . 118.80(14) ?
    C63 C64 H64 . . 107.8 ?
    C65 C64 C63 . . 110.54(13) ?
    C65 C64 H64 . . 107.8 ?
    C71 C64 C63 . . 111.36(13) ?
    C71 C64 H64 . . 107.8 ?
    C71 C64 C65 . . 111.45(13) ?
    C66 C65 C64 . . 117.71(15) ?
    C70 C65 C64 . . 124.37(14) ?
    C70 C65 C66 . . 117.92(15) ?
    C65 C66 H66 . . 119.3 ?
    C67 C66 C65 . . 121.50(17) ?
    C67 C66 H66 . . 119.3 ?
    C66 C67 H67 . . 120.0 ?
    C68 C67 C66 . . 119.99(16) ?
    C68 C67 H67 . . 120.0 ?
    C67 C68 H68 . . 120.4 ?
    C67 C68 C69 . . 119.28(16) ?
    C69 C68 H68 . . 120.4 ?
    C68 C69 H69 . . 119.7 ?
    C68 C69 C70 . . 120.57(17) ?
    C70 C69 H69 . . 119.7 ?
    C65 C70 C69 . . 120.72(16) ?
    C65 C70 H70 . . 119.6 ?
    C69 C70 H70 . . 119.6 ?
    C72 C71 C64 . . 121.94(15) ?
    C76 C71 C64 . . 119.37(15) ?
    C76 C71 C72 . . 118.69(16) ?
    C71 C72 H72 . . 119.7 ?
    C73 C72 C71 . . 120.51(17) ?
    C73 C72 H72 . . 119.7 ?
    C72 C73 H73 . . 120.0 ?
    C74 C73 C72 . . 120.07(19) ?
    C74 C73 H73 . . 120.0 ?
    C73 C74 H74 . . 120.0 ?
    C75 C74 C73 . . 119.97(18) ?
    C75 C74 H74 . . 120.0 ?
    C74 C75 H75 . . 119.9 ?
    C74 C75 C76 . . 120.10(18) ?
    C76 C75 H75 . . 119.9 ?
    C71 C76 H76 . . 119.7 ?
    C75 C76 C71 . . 120.62(18) ?
    C75 C76 H76 . . 119.7 ?
    C77 O11 H11A . . 109.5 ?
    O10 C77 O11 . . 124.32(16) ?
    O10 C77 C78 . . 122.31(16) ?
    O11 C77 C78 . . 113.35(15) ?
    C77 C78 H78 . . 106.5 ?
    C79 C78 C77 . . 113.32(14) ?
    C79 C78 H78 . . 106.5 ?
    C85 C78 C77 . . 110.22(14) ?
    C85 C78 H78 . . 106.5 ?
    C85 C78 C79 . . 113.39(14) ?
    C80 C79 C78 . . 122.31(16) ?
    C80 C79 C84 . . 118.39(17) ?
    C84 C79 C78 . . 119.29(16) ?
    C79 C80 H80 . . 119.6 ?
    C79 C80 C81 . . 120.74(17) ?
    C81 C80 H80 . . 119.6 ?
    C80 C81 H81 . . 119.8 ?
    C82 C81 C80 . . 120.34(18) ?
    C82 C81 H81 . . 119.8 ?
    C81 C82 H82 . . 120.3 ?
    C83 C82 C81 . . 119.31(19) ?
    C83 C82 H82 . . 120.3 ?
    C82 C83 H83 . . 119.8 ?
    C82 C83 C84 . . 120.39(19) ?
    C84 C83 H83 . . 119.8 ?
    C79 C84 H84 . . 119.6 ?
    C83 C84 C79 . . 120.83(18) ?
    C83 C84 H84 . . 119.6 ?
    C86 C85 C78 . . 123.14(16) ?
    C90 C85 C78 . . 118.46(16) ?
    C90 C85 C86 . . 118.40(17) ?
    C85 C86 H86 . . 119.9 ?
    C87 C86 C85 . . 120.21(18) ?
    C87 C86 H86 . . 119.9 ?
    C86 C87 H87 . . 119.7 ?
    C88 C87 C86 . . 120.6(2) ?
    C88 C87 H87 . . 119.7 ?
    C87 C88 H88 . . 120.3 ?
    C89 C88 C87 . . 119.49(19) ?
    C89 C88 H88 . . 120.3 ?
    C88 C89 H89 . . 120.0 ?
    C88 C89 C90 . . 120.04(19) ?
    C90 C89 H89 . . 120.0 ?
    C85 C90 H90 . . 119.4 ?
    C89 C90 C85 . . 121.20(19) ?
    C89 C90 H90 . . 119.4 ?
    N6 C93 C94 . . 178.8(3) ?
    C93 C94 H94A . . 109.5 ?
    C93 C94 H94B . . 109.5 ?
    C93 C94 H94C . . 109.5 ?
    H94A C94 H94B . . 109.5 ?
    H94A C94 H94C . . 109.5 ?
    H94B C94 H94C . . 109.5 ?
    N7 C95 C96 . . 176.9(13) ?
    N7A C95A C96A . . 169.9(14) ?
    C95 C96 H96A . . 109.5 ?
    C95 C96 H96B . . 109.5 ?
    C95 C96 H96C . . 109.5 ?
    H96A C96 H96B . . 109.5 ?
    H96A C96 H96C . . 109.5 ?
    H96B C96 H96C . . 109.5 ?
    C95A C96A H96D . . 109.5 ?
    C95A C96A H96E . . 109.5 ?
    C95A C96A H96F . . 109.5 ?
    H96D C96A H96E . . 109.5 ?
    H96D C96A H96F . . 109.5 ?
    H96E C96A H96F . . 109.5 ?
    N5 C91 C92 . . 179.1(3) ?
    C91 C92 H92A . . 109.5 ?
    C91 C92 H92B . . 109.5 ?
    C91 C92 H92C . . 109.5 ?
    H92A C92 H92B . . 109.5 ?
    H92A C92 H92C . . 109.5 ?
    H92B C92 H92C . . 109.5 ?
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 C49 O2 . . . . -9.0(2) ?
    Ni1 O1 C49 C50 . . . . 168.31(10) ?
    Ni1 O3 C21 O4 . . . . -11.4(2) ?
    Ni1 O3 C21 C22 . . . . 168.64(10) ?
    Ni1 O5 C35 O6 . . . . -17.7(2) ?
    Ni1 O5 C35 C36 . . . . 162.19(10) ?
    Ni1 N1 C1 C2 . . . . -178.37(12) ?
    Ni1 N1 C5 C4 . . . . -179.59(12) ?
    Ni1 N1 C5 C6 . . . . 0.31(17) ?
    Ni1 N2 C6 C5 . . . . 1.56(17) ?
    Ni1 N2 C6 C7 . . . . -177.95(12) ?
    Ni1 N2 C10 C9 . . . . 177.38(12) ?
    Ni2 O4 C21 O3 . . . . -30.4(2) ?
    Ni2 O4 C21 C22 . . . . 149.50(10) ?
    Ni2 O6 C35 O5 . . . . -19.0(3) ?
    Ni2 O6 C35 C36 . . . . 161.12(11) ?
    Ni2 O7 C63 O8 . . . . -6.9(2) ?
    Ni2 O7 C63 C64 . . . . 171.48(10) ?
    Ni2 N3 C11 C12 . . . . 172.60(12) ?
    Ni2 N3 C15 C14 . . . . -174.00(12) ?
    Ni2 N3 C15 C16 . . . . 4.83(17) ?
    Ni2 N4 C16 C15 . . . . -0.71(16) ?
    Ni2 N4 C16 C17 . . . . 178.80(11) ?
    Ni2 N4 C20 C19 . . . . -175.35(12) ?
    O1 C49 C50 C51 . . . . 123.84(15) ?
    O1 C49 C50 C57 . . . . -109.61(16) ?
    O2 C49 C50 C51 . . . . -58.63(18) ?
    O2 C49 C50 C57 . . . . 67.92(17) ?
    O3 C21 C22 C23 . . . . -116.76(15) ?
    O3 C21 C22 C29 . . . . 11.9(2) ?
    O4 C21 C22 C23 . . . . 63.30(17) ?
    O4 C21 C22 C29 . . . . -168.04(13) ?
    O5 C35 C36 C37 . . . . 63.75(18) ?
    O5 C35 C36 C43 . . . . -168.18(14) ?
    O6 C35 C36 C37 . . . . -116.34(15) ?
    O6 C35 C36 C43 . . . . 11.7(2) ?
    O7 C63 C64 C65 . . . . -80.18(17) ?
    O7 C63 C64 C71 . . . . 44.29(19) ?
    O8 C63 C64 C65 . . . . 98.32(16) ?
    O8 C63 C64 C71 . . . . -137.21(15) ?
    N1 C1 C2 C3 . . . . -1.4(3) ?
    N1 C5 C6 N2 . . . . -1.2(2) ?
    N1 C5 C6 C7 . . . . 178.27(15) ?
    N2 C6 C7 C8 . . . . 0.0(2) ?
    N3 C11 C12 C13 . . . . 0.1(3) ?
    N3 C15 C16 N4 . . . . -2.7(2) ?
    N3 C15 C16 C17 . . . . 177.77(14) ?
    N4 C16 C17 C18 . . . . -3.4(2) ?
    C1 N1 C5 C4 . . . . 2.0(2) ?
    C1 N1 C5 C6 . . . . -178.09(13) ?
    C1 C2 C3 C4 . . . . 1.3(3) ?
    C2 C3 C4 C5 . . . . 0.4(2) ?
    C3 C4 C5 N1 . . . . -2.1(2) ?
    C3 C4 C5 C6 . . . . 177.99(15) ?
    C4 C5 C6 N2 . . . . 178.67(14) ?
    C4 C5 C6 C7 . . . . -1.8(2) ?
    C5 N1 C1 C2 . . . . -0.2(2) ?
    C5 C6 C7 C8 . . . . -179.47(15) ?
    C6 N2 C10 C9 . . . . -1.0(2) ?
    C6 C7 C8 C9 . . . . -0.1(3) ?
    C7 C8 C9 C10 . . . . -0.3(3) ?
    C8 C9 C10 N2 . . . . 0.8(3) ?
    C10 N2 C6 C5 . . . . -179.97(14) ?
    C10 N2 C6 C7 . . . . 0.5(2) ?
    C11 N3 C15 C14 . . . . -1.3(2) ?
    C11 N3 C15 C16 . . . . 177.58(13) ?
    C11 C12 C13 C14 . . . . -0.4(2) ?
    C12 C13 C14 C15 . . . . -0.2(2) ?
    C13 C14 C15 N3 . . . . 1.0(2) ?
    C13 C14 C15 C16 . . . . -177.73(15) ?
    C14 C15 C16 N4 . . . . 176.09(14) ?
    C14 C15 C16 C17 . . . . -3.4(2) ?
    C15 N3 C11 C12 . . . . 0.7(2) ?
    C15 C16 C17 C18 . . . . 176.08(15) ?
    C16 N4 C20 C19 . . . . 1.0(2) ?
    C16 C17 C18 C19 . . . . 1.8(2) ?
    C17 C18 C19 C20 . . . . 1.0(2) ?
    C18 C19 C20 N4 . . . . -2.5(3) ?
    C20 N4 C16 C15 . . . . -177.53(13) ?
    C20 N4 C16 C17 . . . . 2.0(2) ?
    C21 C22 C23 C24 . . . . 42.37(19) ?
    C21 C22 C23 C28 . . . . -136.44(14) ?
    C21 C22 C29 C30 . . . . 89.29(19) ?
    C21 C22 C29 C34 . . . . -89.59(19) ?
    C22 C23 C24 C25 . . . . 179.96(15) ?
    C22 C23 C28 C27 . . . . 178.87(14) ?
    C22 C29 C30 C31 . . . . -179.56(19) ?
    C22 C29 C34 C33 . . . . 178.85(16) ?
    C23 C22 C29 C30 . . . . -144.56(16) ?
    C23 C22 C29 C34 . . . . 36.6(2) ?
    C23 C24 C25 C26 . . . . 1.5(2) ?
    C24 C23 C28 C27 . . . . 0.0(2) ?
    C24 C25 C26 C27 . . . . -0.6(2) ?
    C25 C26 C27 C28 . . . . -0.6(2) ?
    C26 C27 C28 C23 . . . . 0.9(2) ?
    C28 C23 C24 C25 . . . . -1.2(2) ?
    C29 C22 C23 C24 . . . . -85.45(18) ?
    C29 C22 C23 C28 . . . . 95.74(17) ?
    C29 C30 C31 C32 . . . . 0.7(4) ?
    C30 C29 C34 C33 . . . . 0.0(3) ?
    C30 C31 C32 C33 . . . . -0.1(4) ?
    C31 C32 C33 C34 . . . . -0.6(3) ?
    C32 C33 C34 C29 . . . . 0.6(3) ?
    C34 C29 C30 C31 . . . . -0.6(3) ?
    C35 C36 C37 C38 . . . . -136.86(15) ?
    C35 C36 C37 C42 . . . . 43.5(2) ?
    C35 C36 C43 C44 . . . . 79.46(19) ?
    C35 C36 C43 C48 . . . . -97.84(18) ?
    C36 C37 C38 C39 . . . . -178.49(15) ?
    C36 C37 C42 C41 . . . . 178.79(15) ?
    C36 C43 C44 C45 . . . . -177.24(16) ?
    C36 C43 C48 C47 . . . . 177.35(16) ?
    C37 C36 C43 C44 . . . . -154.68(15) ?
    C37 C36 C43 C48 . . . . 28.0(2) ?
    C37 C38 C39 C40 . . . . -0.2(3) ?
    C38 C37 C42 C41 . . . . -0.8(2) ?
    C38 C39 C40 C41 . . . . -1.1(3) ?
    C39 C40 C41 C42 . . . . 1.4(3) ?
    C40 C41 C42 C37 . . . . -0.4(3) ?
    C42 C37 C38 C39 . . . . 1.1(2) ?
    C43 C36 C37 C38 . . . . 96.21(18) ?
    C43 C36 C37 C42 . . . . -83.38(18) ?
    C43 C44 C45 C46 . . . . -0.3(3) ?
    C44 C43 C48 C47 . . . . 0.0(3) ?
    C44 C45 C46 C47 . . . . 0.1(3) ?
    C45 C46 C47 C48 . . . . 0.1(3) ?
    C46 C47 C48 C43 . . . . -0.2(3) ?
    C48 C43 C44 C45 . . . . 0.2(3) ?
    C49 C50 C51 C52 . . . . -117.76(16) ?
    C49 C50 C51 C56 . . . . 62.9(2) ?
    C49 C50 C57 C58 . . . . 50.4(2) ?
    C49 C50 C57 C62 . . . . -129.54(18) ?
    C50 C51 C52 C53 . . . . -178.72(15) ?
    C50 C51 C56 C55 . . . . 177.84(15) ?
    C50 C57 C58 C59 . . . . -177.98(17) ?
    C50 C57 C62 C61 . . . . 177.9(2) ?
    C51 C50 C57 C58 . . . . 174.98(15) ?
    C51 C50 C57 C62 . . . . -5.0(2) ?
    C51 C52 C53 C54 . . . . 0.7(3) ?
    C52 C51 C56 C55 . . . . -1.5(2) ?
    C52 C53 C54 C55 . . . . -1.2(3) ?
    C53 C54 C55 C56 . . . . 0.3(3) ?
    C54 C55 C56 C51 . . . . 1.0(3) ?
    C56 C51 C52 C53 . . . . 0.6(2) ?
    C57 C50 C51 C52 . . . . 120.64(16) ?
    C57 C50 C51 C56 . . . . -58.7(2) ?
    C57 C58 C59 C60 . . . . -0.3(3) ?
    C58 C57 C62 C61 . . . . -2.0(3) ?
    C58 C59 C60 C61 . . . . -1.3(4) ?
    C59 C60 C61 C62 . . . . 1.2(4) ?
    C60 C61 C62 C57 . . . . 0.5(4) ?
    C62 C57 C58 C59 . . . . 2.0(3) ?
    C63 C64 C65 C66 . . . . -172.01(14) ?
    C63 C64 C65 C70 . . . . 8.8(2) ?
    C63 C64 C71 C72 . . . . -64.78(19) ?
    C63 C64 C71 C76 . . . . 114.66(16) ?
    C64 C65 C66 C67 . . . . -177.99(16) ?
    C64 C65 C70 C69 . . . . 178.10(16) ?
    C64 C71 C72 C73 . . . . 177.64(15) ?
    C64 C71 C76 C75 . . . . -178.55(16) ?
    C65 C64 C71 C72 . . . . 59.17(19) ?
    C65 C64 C71 C76 . . . . -121.40(16) ?
    C65 C66 C67 C68 . . . . -0.1(3) ?
    C66 C65 C70 C69 . . . . -1.1(3) ?
    C66 C67 C68 C69 . . . . -1.1(3) ?
    C67 C68 C69 C70 . . . . 1.3(3) ?
    C68 C69 C70 C65 . . . . -0.2(3) ?
    C70 C65 C66 C67 . . . . 1.2(3) ?
    C71 C64 C65 C66 . . . . 63.58(19) ?
    C71 C64 C65 C70 . . . . -115.60(18) ?
    C71 C72 C73 C74 . . . . 1.2(3) ?
    C72 C71 C76 C75 . . . . 0.9(3) ?
    C72 C73 C74 C75 . . . . 0.4(3) ?
    C73 C74 C75 C76 . . . . -1.2(3) ?
    C74 C75 C76 C71 . . . . 0.6(3) ?
    C76 C71 C72 C73 . . . . -1.8(2) ?
    O10 C77 C78 C79 . . . . 144.02(18) ?
    O10 C77 C78 C85 . . . . -87.7(2) ?
    O11 C77 C78 C79 . . . . -37.5(2) ?
    O11 C77 C78 C85 . . . . 90.73(18) ?
    C77 C78 C79 C80 . . . . 85.1(2) ?
    C77 C78 C79 C84 . . . . -93.60(19) ?
    C77 C78 C85 C86 . . . . -37.8(2) ?
    C77 C78 C85 C90 . . . . 142.80(16) ?
    C78 C79 C80 C81 . . . . -178.50(16) ?
    C78 C79 C84 C83 . . . . 178.14(18) ?
    C78 C85 C86 C87 . . . . -179.00(17) ?
    C78 C85 C90 C89 . . . . 178.42(17) ?
    C79 C78 C85 C86 . . . . 90.4(2) ?
    C79 C78 C85 C90 . . . . -88.97(19) ?
    C79 C80 C81 C82 . . . . 0.2(3) ?
    C80 C79 C84 C83 . . . . -0.6(3) ?
    C80 C81 C82 C83 . . . . -0.2(3) ?
    C81 C82 C83 C84 . . . . -0.2(3) ?
    C82 C83 C84 C79 . . . . 0.6(3) ?
    C84 C79 C80 C81 . . . . 0.2(3) ?
    C85 C78 C79 C80 . . . . -41.5(2) ?
    C85 C78 C79 C84 . . . . 139.79(17) ?
    C85 C86 C87 C88 . . . . 0.6(3) ?
    C86 C85 C90 C89 . . . . -1.0(3) ?
    C86 C87 C88 C89 . . . . -0.9(3) ?
    C87 C88 C89 C90 . . . . 0.3(3) ?
    C88 C89 C90 C85 . . . . 0.7(3) ?
    C90 C85 C86 C87 . . . . 0.4(3) ?
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
    O9 H9A O8 . 0.91(3) 1.74(3) 2.6461(16) 173(2) yes
    O9 H9B O2 . 0.96(3) 1.53(3) 2.4777(15) 169(3) yes
    O11 H11A O8 . 0.82 1.76 2.5599(16) 164.4 yes
    C4 H4 O5 2_667 0.93 2.48 3.3253(19) 151.9 yes
    C17 H17 O4 2_676 0.93 2.48 3.3493(19) 155.2 yes
    C10 H10 O3 . 0.93 2.46 3.015(2) 118.3 no
    C11 H11 O6 . 0.93 2.52 3.0646(19) 117.7 no
    C20 H20 O2 . 0.93 2.32 3.2283(19) 166.9 no
    C94 H94B O2 . 0.96 2.55 3.295(2) 134.7 no
_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.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
