#------------------------------------------------------------------------------
#$Date: 2021-07-02 11:47:10 +0300 (Fri, 02 Jul 2021) $
#$Revision: 266899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563884.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563884
loop_
_publ_author_name
'Shvachko, Yu.N.'
'Starichenko, D.V.'
'Korolev, A.V.'
'Pestov, A.V.'
'Slepukhin, P.A.'
'Boukhvalov, D.W.'
_publ_section_title
;
 Planar polycubane single-molecule magnet
 [Ni6(pymeid)6Ni12(OH)6(µ3OH)16Cl2 (H2O)2]·38H2O: Experiment
 and theory
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              480
_journal_page_last               487
_journal_paper_doi               10.1016/j.ica.2018.08.035
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C72 H110 Cl2 N12 Ni18 O48, 2(O2), 30(O)'
_chemical_formula_sum            'C72 H110 Cl2 N12 Ni18 O82'
_chemical_formula_weight         3583.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.246(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1513(14)
_cell_length_b                   16.7990(16)
_cell_length_c                   25.158(2)
_cell_measurement_reflns_used    5082
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.65
_cell_volume                     6959.2(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.5253
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Xcalibur 3 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2759
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13582
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Analytical numeric absorption correction using a multifaceted crystal
		model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.2674
_exptl_crystal_size_mid          0.1217
_exptl_crystal_size_min          0.0356
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         13582
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                5082
_reflns_number_total             13582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2018-483-480.CIF
_cod_data_source_block           dc
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        6959.2(10)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1563884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.00251(8) 0.94121(9) 0.04374(6) 0.0156(3) Uani 1 1 d . . 1
O1 O 0.0842(4) 1.0003(4) 0.0181(3) 0.0144(18) Uani 1 1 d . . 1
H1B H 0.1212 1.0260 0.0413 0.017 Uiso 1 1 d R . 1
N1 N -0.2986(6) 1.0260(7) 0.1870(4) 0.028(3) Uani 1 1 d . A 1
C1 C -0.0575(6) 0.5862(7) 0.1427(5) 0.023(3) Uani 1 1 d . A 1
H1A H -0.0836 0.6224 0.1155 0.027 Uiso 1 1 calc R A 1
Ni2 Ni 0.11369(8) 0.91387(9) -0.02879(6) 0.0177(4) Uani 1 1 d . . 1
O2 O -0.0321(4) 1.0330(5) 0.0916(3) 0.0147(18) Uani 1 1 d . . 1
H2B H 0.0151 1.0684 0.1015 0.018 Uiso 1 1 calc R . 1
N2 N 0.0229(6) 0.5860(6) 0.1605(4) 0.027(3) Uani 1 1 d . A 1
C2 C -0.1034(7) 0.5335(9) 0.1637(5) 0.033(4) Uani 1 1 d . A 1
H2A H -0.1598 0.5368 0.1531 0.040 Uiso 1 1 calc R A 1
Ni3 Ni 0.09954(8) 0.79127(9) 0.05743(6) 0.0181(4) Uani 1 1 d . A 1
O3 O 0.0247(4) 0.8540(4) -0.0049(3) 0.0151(18) Uani 1 1 d . A 1
H3B H -0.0189 0.8268 -0.0325 0.018 Uiso 1 1 calc R A 1
N3 N 0.3290(5) 0.7959(7) -0.0104(4) 0.025(3) Uani 1 1 d . A 1
C3 C -0.0639(8) 0.4760(9) 0.2008(5) 0.041(4) Uani 1 1 d . A 1
H3A H -0.0933 0.4373 0.2134 0.049 Uiso 1 1 calc R A 1
Ni4 Ni 0.09745(8) 0.66393(10) 0.13829(6) 0.0219(4) Uani 1 1 d . A 1
O4 O 0.0743(4) 0.8771(5) 0.1044(3) 0.0171(19) Uani 1 1 d . A 1
H4B H 0.1193 0.9046 0.1307 0.021 Uiso 1 1 calc R A 1
N4 N -0.3109(5) 0.8717(6) 0.1524(4) 0.028(3) Uani 1 1 d . A 1
C4 C 0.0175(7) 0.4768(9) 0.2183(5) 0.036(4) Uani 1 1 d . A 1
H4A H 0.0454 0.4397 0.2441 0.043 Uiso 1 1 calc R A 1
Ni5 Ni 0.22121(9) 0.75639(10) -0.00157(6) 0.0217(4) Uani 1 1 d . A 1
O5 O 0.1882(4) 0.8504(5) 0.0342(3) 0.0183(19) Uani 1 1 d . A 1
H5A H 0.2297 0.8790 0.0625 0.022 Uiso 1 1 calc R A 1
N5 N 0.1845(5) 0.6093(6) 0.2008(4) 0.025(3) Uani 1 1 d . A 1
C5 C 0.0596(7) 0.5338(9) 0.1976(5) 0.034(4) Uani 1 1 d . A 1
Ni6 Ni -0.00777(8) 0.81770(10) 0.13382(6) 0.0183(4) Uani 1 1 d . A 1
O6 O 0.0171(4) 0.7299(5) 0.0856(3) 0.021(2) Uani 1 1 d . A 1
H6C H -0.0282 0.7037 0.0588 0.026 Uiso 1 1 calc R A 1
N6 N 0.2403(6) 0.6605(6) -0.0494(4) 0.026(3) Uani 1 1 d . A 1
C6 C 0.1514(6) 0.5322(8) 0.2124(5) 0.030(3) Uani 1 1 d . A 1
H6A H 0.1730 0.5197 0.2515 0.036 Uiso 1 1 calc R A 1
H6B H 0.1685 0.4906 0.1914 0.036 Uiso 1 1 calc R A 1
Ni7 Ni -0.21269(9) 0.93675(10) 0.19777(6) 0.0245(4) Uani 1 1 d . A 1
O7 O 0.1162(4) 0.6963(5) 0.0091(3) 0.023(2) Uani 1 1 d . A 1
C7 C 0.2603(7) 0.5906(9) 0.1840(5) 0.038(4) Uani 1 1 d . A 1
H7A H 0.2982 0.5634 0.2145 0.046 Uiso 1 1 calc R A 1
H7B H 0.2462 0.5540 0.1529 0.046 Uiso 1 1 calc R A 1
Ni8 Ni -0.07017(8) 1.02232(10) 0.16157(6) 0.0196(4) Uani 1 1 d . A 1
C8 C 0.3026(6) 0.6603(8) 0.1682(4) 0.026(3) Uani 1 1 d . A 1
H8A H 0.3523 0.6419 0.1611 0.031 Uiso 1 1 calc R A 1
H8B H 0.3176 0.6966 0.1994 0.031 Uiso 1 1 calc R A 1
Ni9 Ni -0.03045(9) 0.88994(10) 0.25209(6) 0.0219(4) Uani 1 1 d . A 1
O9 O 0.0736(4) 0.7520(5) 0.1923(3) 0.023(2) Uani 1 1 d . A 1
C9 C 0.2535(7) 0.7053(8) 0.1182(5) 0.027(3) Uani 1 1 d . A 1
O10 O 0.1872(4) 0.7361(5) 0.1212(3) 0.022(2) Uani 1 1 d . A 1
C10 C 0.2058(6) 0.6622(8) 0.2513(5) 0.026(3) Uani 1 1 d U A 1
H10A H 0.2467 0.6353 0.2803 0.032 Uiso 1 1 calc R A 1
H10B H 0.2302 0.7105 0.2422 0.032 Uiso 1 1 calc R A 1
O11 O -0.0913(4) 0.8739(4) 0.0673(3) 0.0158(18) Uani 1 1 d . A 1
H11C H -0.1301 0.9068 0.0789 0.019 Uiso 1 1 calc R A 1
H11D H -0.1195 0.8368 0.0388 0.019 Uiso 1 1 calc R A 1
C11 C 0.1373(7) 0.6855(8) 0.2744(5) 0.030(3) Uani 1 1 d . A 1
H11A H 0.1604 0.7048 0.3118 0.036 Uiso 1 1 calc R A 1
H11B H 0.1063 0.6380 0.2768 0.036 Uiso 1 1 calc R A 1
O12 O 0.1135(4) 0.5965(5) 0.0692(3) 0.030(2) Uani 1 1 d . A 1
C12 C 0.0793(6) 0.7476(9) 0.2429(5) 0.031(3) Uani 1 1 d . A 1
O13 O -0.0087(4) 0.9141(5) 0.1809(3) 0.0184(19) Uani 1 1 d . A 1
H13C H 0.0485 0.9304 0.1921 0.022 Uiso 1 1 calc R A 1
C13 C 0.3630(7) 0.8645(9) 0.0054(5) 0.031(3) Uani 1 1 d . A 1
H13A H 0.3361 0.9005 0.0221 0.037 Uiso 1 1 calc R A 1
O14 O 0.0697(4) 0.9595(5) 0.2934(3) 0.035(2) Uani 1 1 d . A 1
H14C H 0.0701 0.9651 0.3258 0.053 Uiso 1 1 calc R A 1
C14 C 0.4386(7) 0.8867(8) -0.0018(5) 0.029(3) Uani 1 1 d U A 1
H14A H 0.4639 0.9346 0.0114 0.035 Uiso 1 1 calc R A 1
O15 O 0.0338(4) 1.0832(5) 0.2094(3) 0.029(2) Uani 1 1 d . A 1
H15C H 0.0551 1.0574 0.2374 0.044 Uiso 1 1 calc R A 1
C15 C 0.4733(8) 0.8307(10) -0.0307(6) 0.046(4) Uani 1 1 d . A 1
H15A H 0.5228 0.8421 -0.0374 0.055 Uiso 1 1 calc R A 1
O16 O -0.1302(4) 1.1309(5) 0.1546(3) 0.022(2) Uani 1 1 d . . 1
C16 C 0.4370(7) 0.7632(9) -0.0480(5) 0.037(4) Uani 1 1 d . A 1
H16A H 0.4609 0.7278 -0.0672 0.045 Uiso 1 1 calc R A 1
O17 O -0.1044(4) 0.7589(5) 0.1494(3) 0.025(2) Uani 1 1 d . A 1
C17 C 0.3643(7) 0.7435(8) -0.0385(5) 0.027(3) Uani 1 1 d U A 1
O18 O -0.1804(4) 0.9634(5) 0.1226(3) 0.021(2) Uani 1 1 d . A 1
C18 C 0.3256(7) 0.6628(8) -0.0501(5) 0.035(3) Uani 1 1 d U A 1
H18A H 0.3289 0.6451 -0.0861 0.042 Uiso 1 1 calc R A 1
H18B H 0.3564 0.6256 -0.0227 0.042 Uiso 1 1 calc R A 1
O19 O -0.1379(4) 0.8373(5) 0.2110(3) 0.026(2) Uani 1 1 d . A 1
C19 C 0.2281(7) 0.5825(8) -0.0238(5) 0.032(3) Uani 1 1 d . A 1
H19A H 0.2395 0.5401 -0.0468 0.038 Uiso 1 1 calc R A 1
H19B H 0.2679 0.5786 0.0121 0.038 Uiso 1 1 calc R A 1
O20 O -0.1056(4) 0.9885(5) 0.2298(3) 0.021(2) Uani 1 1 d . A 1
H20E H -0.1025 1.0289 0.2583 0.025 Uiso 1 1 calc R A 1
C20 C 0.1461(8) 0.5682(8) -0.0162(5) 0.037(4) Uani 1 1 d . A 1
H20A H 0.1436 0.5137 -0.0041 0.044 Uiso 1 1 calc R A 1
H20B H 0.1059 0.5739 -0.0518 0.044 Uiso 1 1 calc R A 1
Cl1 Cl -0.23910(19) 0.9096(2) 0.28632(13) 0.0405(9) Uani 1 1 d . A 1
C21 C 0.1235(7) 0.6228(9) 0.0246(6) 0.030(3) Uani 1 1 d . A 1
O22 O -0.0628(4) 0.8653(5) 0.3262(3) 0.024(2) Uani 1 1 d . A 1
H22E H -0.0405 0.8974 0.3501 0.036 Uiso 1 1 calc R A 1
C22 C 0.1814(7) 0.6675(8) -0.1052(5) 0.033(3) Uani 1 1 d . A 1
H22A H 0.1268 0.6654 -0.1011 0.039 Uiso 1 1 calc R A 1
H22B H 0.1879 0.6218 -0.1271 0.039 Uiso 1 1 calc R A 1
O23 O 0.0419(4) 0.7864(5) 0.2687(3) 0.029(2) Uani 1 1 d . A 1
C23 C 0.1897(7) 0.7423(8) -0.1365(5) 0.030(3) Uani 1 1 d . A 1
H23A H 0.2470 0.7521 -0.1315 0.036 Uiso 1 1 calc R A 1
H23B H 0.1648 0.7329 -0.1756 0.036 Uiso 1 1 calc R A 1
O24 O 0.2811(4) 0.7070(5) 0.0763(3) 0.028(2) Uani 1 1 d . A 1
C24 C 0.1532(7) 0.8149(8) -0.1201(5) 0.024(3) Uani 1 1 d . . 1
O21 O 0.1443(4) 0.8165(5) -0.0709(3) 0.023(2) Uani 1 1 d . A 1
C25 C -0.2884(8) 1.1026(9) 0.1982(5) 0.034(3) Uani 1 1 d . A 1
H25A H -0.2355 1.1220 0.2093 0.041 Uiso 1 1 calc R A 1
C26 C -0.3505(7) 1.1555(8) 0.1946(5) 0.032(3) Uani 1 1 d . A 1
H26A H -0.3404 1.2089 0.2036 0.039 Uiso 1 1 calc R A 1
C27 C -0.4247(9) 1.1273(10) 0.1780(6) 0.043(4) Uani 1 1 d U A 1
H27A H -0.4685 1.1616 0.1744 0.052 Uiso 1 1 calc R A 1
C28 C -0.4387(7) 1.0480(10) 0.1659(5) 0.045(4) Uani 1 1 d . A 1
H28A H -0.4914 1.0284 0.1536 0.054 Uiso 1 1 calc R A 1
C29 C -0.3735(7) 0.9985(9) 0.1721(5) 0.034(4) Uani 1 1 d . A 1
C30 C -0.3828(6) 0.9096(8) 0.1646(5) 0.030(3) Uani 1 1 d . A 1
H30A H -0.3906 0.8863 0.1980 0.036 Uiso 1 1 calc R A 1
H30B H -0.4309 0.8984 0.1344 0.036 Uiso 1 1 calc R A 1
C31 C -0.3037(7) 0.7877(8) 0.1719(5) 0.026(3) Uani 1 1 d . A 1
H31A H -0.3540 0.7602 0.1542 0.031 Uiso 1 1 calc R A 1
H31B H -0.2970 0.7874 0.2115 0.031 Uiso 1 1 calc R A 1
C32 C -0.2346(6) 0.7422(8) 0.1606(5) 0.027(3) Uani 1 1 d . A 1
H32A H -0.2499 0.7280 0.1216 0.033 Uiso 1 1 calc R A 1
H32B H -0.2277 0.6930 0.1816 0.033 Uiso 1 1 calc R A 1
C33 C -0.1529(7) 0.7843(8) 0.1740(5) 0.026(3) Uani 1 1 d . A 1
C34 C -0.3215(7) 0.8727(9) 0.0912(4) 0.032(3) Uani 1 1 d . A 1
H34A H -0.3739 0.8496 0.0729 0.038 Uiso 1 1 calc R A 1
H34B H -0.2803 0.8385 0.0835 0.038 Uiso 1 1 calc R A 1
C35 C -0.3164(6) 0.9525(8) 0.0659(4) 0.030(3) Uani 1 1 d . A 1
H35A H -0.3387 0.9482 0.0260 0.037 Uiso 1 1 calc R A 1
H35B H -0.3498 0.9898 0.0791 0.037 Uiso 1 1 calc R A 1
C36 C -0.2323(6) 0.9849(7) 0.0783(5) 0.019(3) Uani 1 1 d U A 1
O26 O -0.2155(4) 1.0258(5) 0.0409(3) 0.0192(19) Uani 1 1 d . . 1
O1S O 0.3818(11) 0.5050(14) 0.0961(8) 0.200(8) Uani 1 1 d U B 1
O2S O 0.2686(9) 0.3670(10) 0.1809(7) 0.145(6) Uani 1 1 d U C 1
O3S O -0.1760(9) 1.0650(11) 0.3438(7) 0.148(6) Uani 1 1 d U D 1
O4S O -0.0627(7) 1.1328(8) 0.3015(5) 0.099(4) Uani 1 1 d U E 1
O5S O -0.4449(8) 0.6138(10) 0.0492(6) 0.132(6) Uani 1 1 d U F 1
O6S O -0.6486(4) 1.1025(5) 0.0802(3) 0.038(2) Uani 1 1 d U G 1
O7S O -0.1392(6) 0.6561(6) 0.0022(4) 0.050(3) Uani 1 1 d U H 1
O9S O -0.6862(5) 0.9626(6) 0.1290(3) 0.050(3) Uani 1 1 d U I 1
O10S O 0.0039(6) 0.7353(7) -0.2390(4) 0.080(4) Uani 1 1 d U J 1
O12S O 0.0964(5) 0.7705(7) 0.3884(4) 0.059(3) Uani 1 1 d U K 1
O11S O -0.2696(10) 0.6236(12) 0.0375(7) 0.169(7) Uani 1 1 d U L 1
O13S O -0.8798(8) 1.1418(10) 0.1261(6) 0.031(4) Uani 0.50 1 d PU M 1
O14S O 0.2773(9) 0.6935(11) 0.5014(7) 0.032(4) Uani 0.50 1 d PU N 1
O15S O -0.5592(8) 0.8268(10) 0.1435(6) 0.126(5) Uani 1 1 d U O 1
O16S O -0.5446(8) 0.6904(9) 0.0951(5) 0.113(5) Uani 1 1 d U P 1
O17S O 0.5079(9) 0.4510(10) 0.0749(6) 0.134(6) Uani 1 1 d U Q 1
O18S O 0.1766(8) 0.9728(9) 0.1885(6) 0.121(5) Uani 1 1 d U R 1
O19S O 0.3209(12) 0.6866(14) 0.4718(8) 0.063(6) Uani 0.50 1 d PU S 2
O20S O -0.8185(15) 1.0786(18) 0.1158(11) 0.108(9) Uani 0.50 1 d PU T 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Ni1 O1 176.5(3) . 3_575
O4 Ni1 O1 96.9(3) . .
O1 Ni1 O1 86.0(3) 3_575 .
O4 Ni1 O3 82.0(3) . .
O1 Ni1 O3 96.4(3) 3_575 .
O1 Ni1 O3 81.5(3) . .
O4 Ni1 O2 99.7(3) . .
O1 Ni1 O2 81.9(3) 3_575 .
O1 Ni1 O2 97.9(3) . .
O3 Ni1 O2 178.3(3) . .
O4 Ni1 O11 82.6(3) . .
O1 Ni1 O11 94.4(3) 3_575 .
O1 Ni1 O11 176.4(3) . .
O3 Ni1 O11 95.0(3) . .
O2 Ni1 O11 85.6(3) . .
O4 Ni1 Ni1 139.7(2) . 3_575
O1 Ni1 Ni1 43.05(19) 3_575 3_575
O1 Ni1 Ni1 42.92(18) . 3_575
O3 Ni1 Ni1 88.6(2) . 3_575
O2 Ni1 Ni1 89.9(2) . 3_575
O11 Ni1 Ni1 137.3(2) . 3_575
Ni2 O1 Ni1 97.6(3) . 3_575
Ni2 O1 Ni1 99.1(3) . .
Ni1 O1 Ni1 94.0(3) 3_575 .
Ni2 O1 H1B 120.2 . .
Ni1 O1 H1B 120.2 3_575 .
Ni1 O1 H1B 120.1 . .
C25 N1 C29 117.6(11) . .
C25 N1 Ni7 129.3(9) . .
C29 N1 Ni7 112.7(9) . .
N2 C1 C2 121.2(12) . .
N2 C1 H1A 119.4 . .
C2 C1 H1A 119.4 . .
O2 Ni2 O1 84.7(3) 3_575 .
O2 Ni2 O5 174.0(3) 3_575 .
O1 Ni2 O5 97.3(3) . .
O2 Ni2 O3 92.1(3) 3_575 .
O1 Ni2 O3 81.6(3) . .
O5 Ni2 O3 82.6(3) . .
O2 Ni2 O21 99.6(3) 3_575 .
O1 Ni2 O21 174.3(3) . .
O5 Ni2 O21 78.1(3) . .
O3 Ni2 O21 94.5(3) . .
O2 Ni2 O26 95.5(3) 3_575 3_575
O1 Ni2 O26 95.3(3) . 3_575
O5 Ni2 O26 89.9(3) . 3_575
O3 Ni2 O26 171.5(3) . 3_575
O21 Ni2 O26 88.1(3) . 3_575
Ni2 O2 Ni8 113.4(3) 3_575 .
Ni2 O2 Ni1 95.9(3) 3_575 .
Ni8 O2 Ni1 127.8(4) . .
Ni2 O2 H2B 106.0 3_575 .
Ni8 O2 H2B 106.0 . .
Ni1 O2 H2B 106.0 . .
C5 N2 C1 119.5(11) . .
C5 N2 Ni4 114.7(9) . .
C1 N2 Ni4 125.8(8) . .
C3 C2 C1 118.9(11) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
O4 Ni3 O3 83.5(3) . .
O4 Ni3 O6 82.6(3) . .
O3 Ni3 O6 100.5(3) . .
O4 Ni3 O5 97.0(3) . .
O3 Ni3 O5 83.5(3) . .
O6 Ni3 O5 175.9(3) . .
O4 Ni3 O7 174.6(3) . .
O3 Ni3 O7 96.2(3) . .
O6 Ni3 O7 92.2(3) . .
O5 Ni3 O7 88.3(3) . .
O4 Ni3 O10 95.5(3) . .
O3 Ni3 O10 173.3(3) . .
O6 Ni3 O10 85.9(3) . .
O5 Ni3 O10 90.1(3) . .
O7 Ni3 O10 85.5(3) . .
O4 Ni3 Ni5 138.5(2) . .
O3 Ni3 Ni5 95.68(19) . .
O6 Ni3 Ni5 137.5(2) . .
O5 Ni3 Ni5 42.1(2) . .
O7 Ni3 Ni5 46.9(2) . .
O10 Ni3 Ni5 80.7(2) . .
O4 Ni3 Ni4 94.0(2) . .
O3 Ni3 Ni4 141.5(2) . .
O6 Ni3 Ni4 41.4(2) . .
O5 Ni3 Ni4 134.8(2) . .
O7 Ni3 Ni4 83.0(2) . .
O10 Ni3 Ni4 45.1(2) . .
Ni5 Ni3 Ni4 110.49(6) . .
Ni3 O3 Ni1 96.4(3) . .
Ni3 O3 Ni2 96.9(3) . .
Ni1 O3 Ni2 97.8(3) . .
Ni3 O3 H3B 120.1 . .
Ni1 O3 H3B 120.1 . .
Ni2 O3 H3B 120.1 . .
C13 N3 C17 120.1(11) . .
C13 N3 Ni5 126.8(9) . .
C17 N3 Ni5 113.1(8) . .
C4 C3 C2 118.8(13) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
O6 Ni4 N2 100.0(4) . .
O6 Ni4 N5 171.6(4) . .
N2 Ni4 N5 83.1(4) . .
O6 Ni4 O10 87.3(3) . .
N2 Ni4 O10 172.7(4) . .
N5 Ni4 O10 89.9(3) . .
O6 Ni4 O9 79.3(3) . .
N2 Ni4 O9 91.4(4) . .
N5 Ni4 O9 92.9(3) . .
O10 Ni4 O9 90.7(3) . .
O6 Ni4 O12 88.7(3) . .
N2 Ni4 O12 96.7(4) . .
N5 Ni4 O12 98.8(4) . .
O10 Ni4 O12 82.6(3) . .
O9 Ni4 O12 166.5(3) . .
O6 Ni4 Ni3 43.1(2) . .
N2 Ni4 Ni3 142.3(3) . .
N5 Ni4 Ni3 134.6(3) . .
O10 Ni4 Ni3 44.8(2) . .
O9 Ni4 Ni3 88.7(2) . .
O12 Ni4 Ni3 78.3(2) . .
Ni3 O4 Ni1 98.1(3) . .
Ni3 O4 Ni6 98.6(3) . .
Ni1 O4 Ni6 99.5(3) . .
Ni3 O4 H4B 118.8 . .
Ni1 O4 H4B 118.8 . .
Ni6 O4 H4B 118.8 . .
C31 N4 C30 109.5(9) . .
C31 N4 C34 109.0(10) . .
C30 N4 C34 109.7(9) . .
C31 N4 Ni7 109.9(7) . .
C30 N4 Ni7 104.7(8) . .
C34 N4 Ni7 114.1(8) . .
C3 C4 C5 119.2(13) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
O5 Ni5 N3 100.0(4) . .
O5 Ni5 N6 171.2(3) . .
N3 Ni5 N6 84.0(4) . .
O5 Ni5 O24 91.1(3) . .
N3 Ni5 O24 90.5(3) . .
N6 Ni5 O24 96.7(3) . .
O5 Ni5 O21 78.6(3) . .
N3 Ni5 O21 97.4(3) . .
N6 Ni5 O21 93.1(3) . .
O24 Ni5 O21 167.9(3) . .
O5 Ni5 O7 87.8(3) . .
N3 Ni5 O7 170.9(4) . .
N6 Ni5 O7 88.9(3) . .
O24 Ni5 O7 84.6(3) . .
O21 Ni5 O7 88.6(3) . .
O5 Ni5 Ni3 43.7(2) . .
N3 Ni5 Ni3 141.8(3) . .
N6 Ni5 Ni3 133.8(3) . .
O24 Ni5 Ni3 80.8(2) . .
O21 Ni5 Ni3 87.4(2) . .
O7 Ni5 Ni3 44.8(2) . .
Ni5 O5 Ni3 94.2(3) . .
Ni5 O5 Ni2 105.2(3) . .
Ni3 O5 Ni2 97.0(3) . .
Ni5 O5 H5A 118.6 . .
Ni3 O5 H5A 118.6 . .
Ni2 O5 H5A 118.6 . .
C6 N5 C7 106.5(10) . .
C6 N5 C10 111.4(9) . .
C7 N5 C10 109.5(9) . .
C6 N5 Ni4 107.8(7) . .
C7 N5 Ni4 112.2(7) . .
C10 N5 Ni4 109.5(7) . .
N2 C5 C4 122.3(12) . .
N2 C5 C6 116.7(12) . .
C4 C5 C6 120.7(12) . .
O13 Ni6 O4 86.5(3) . .
O13 Ni6 O6 167.4(3) . .
O4 Ni6 O6 81.7(3) . .
O13 Ni6 O9 97.3(3) . .
O4 Ni6 O9 97.1(3) . .
O6 Ni6 O9 79.8(3) . .
O13 Ni6 O17 97.8(3) . .
O4 Ni6 O17 169.7(3) . .
O6 Ni6 O17 94.6(3) . .
O9 Ni6 O17 91.6(3) . .
O13 Ni6 O11 89.5(3) . .
O4 Ni6 O11 82.9(3) . .
O6 Ni6 O11 93.5(3) . .
O9 Ni6 O11 173.2(3) . .
O17 Ni6 O11 87.8(3) . .
Ni4 O6 Ni6 103.4(3) . .
Ni4 O6 Ni3 95.5(3) . .
Ni6 O6 Ni3 97.1(3) . .
Ni4 O6 H6C 118.8 . .
Ni6 O6 H6C 118.8 . .
Ni3 O6 H6C 118.8 . .
C18 N6 C22 113.7(9) . .
C18 N6 C19 106.7(9) . .
C22 N6 C19 109.5(10) . .
C18 N6 Ni5 107.7(8) . .
C22 N6 Ni5 108.0(7) . .
C19 N6 Ni5 111.3(7) . .
N5 C6 C5 111.5(10) . .
N5 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
N5 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
O20 Ni7 N4 167.0(3) . .
O20 Ni7 N1 106.3(4) . .
N4 Ni7 N1 82.6(4) . .
O20 Ni7 O19 80.1(3) . .
N4 Ni7 O19 92.0(4) . .
N1 Ni7 O19 172.4(4) . .
O20 Ni7 O18 80.2(3) . .
N4 Ni7 O18 89.7(3) . .
N1 Ni7 O18 94.8(3) . .
O19 Ni7 O18 90.5(3) . .
O20 Ni7 Cl1 95.7(2) . .
N4 Ni7 Cl1 94.3(3) . .
N1 Ni7 Cl1 87.0(3) . .
O19 Ni7 Cl1 88.1(2) . .
O18 Ni7 Cl1 175.8(2) . .
C21 O7 Ni3 125.2(8) . .
C21 O7 Ni5 118.3(7) . .
Ni3 O7 Ni5 88.3(3) . .
C8 C7 N5 115.7(11) . .
C8 C7 H7A 108.4 . .
N5 C7 H7A 108.4 . .
C8 C7 H7B 108.4 . .
N5 C7 H7B 108.4 . .
H7A C7 H7B 107.4 . .
O2 Ni8 O20 168.9(3) . .
O2 Ni8 O16 96.9(3) . .
O20 Ni8 O16 93.4(3) . .
O2 Ni8 O13 90.8(3) . .
O20 Ni8 O13 79.2(3) . .
O16 Ni8 O13 171.7(3) . .
O2 Ni8 O15 91.5(3) . .
O20 Ni8 O15 93.3(3) . .
O16 Ni8 O15 86.7(3) . .
O13 Ni8 O15 89.9(3) . .
O2 Ni8 O18 95.8(3) . .
O20 Ni8 O18 79.8(3) . .
O16 Ni8 O18 90.8(3) . .
O13 Ni8 O18 91.6(3) . .
O15 Ni8 O18 172.5(3) . .
C7 C8 C9 114.7(10) . .
C7 C8 H8A 108.6 . .
C9 C8 H8A 108.6 . .
C7 C8 H8B 108.6 . .
C9 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
O13 Ni9 O19 90.2(3) . .
O13 Ni9 O20 81.4(3) . .
O19 Ni9 O20 78.8(3) . .
O13 Ni9 O14 89.9(3) . .
O19 Ni9 O14 171.5(3) . .
O20 Ni9 O14 92.9(3) . .
O13 Ni9 O23 95.7(3) . .
O19 Ni9 O23 98.1(3) . .
O20 Ni9 O23 175.7(3) . .
O14 Ni9 O23 90.3(3) . .
O13 Ni9 O22 176.0(3) . .
O19 Ni9 O22 86.5(3) . .
O20 Ni9 O22 95.6(3) . .
O14 Ni9 O22 93.0(3) . .
O23 Ni9 O22 87.1(3) . .
C12 O9 Ni6 127.3(8) . .
C12 O9 Ni4 129.4(9) . .
Ni6 O9 Ni4 97.5(3) . .
O10 C9 O24 125.9(11) . .
O10 C9 C8 117.1(11) . .
O24 C9 C8 117.0(10) . .
C9 O10 Ni3 127.0(7) . .
C9 O10 Ni4 119.8(8) . .
Ni3 O10 Ni4 90.1(3) . .
C11 C10 N5 116.6(9) . .
C11 C10 H10A 108.1 . .
N5 C10 H10A 108.1 . .
C11 C10 H10B 108.1 . .
N5 C10 H10B 108.1 . .
H10A C10 H10B 107.3 . .
Ni6 O11 Ni1 94.5(3) . .
Ni6 O11 H11C 112.8 . .
Ni1 O11 H11C 112.8 . .
Ni6 O11 H11D 112.8 . .
Ni1 O11 H11D 112.8 . .
H11C O11 H11D 110.3 . .
C10 C11 C12 116.8(10) . .
C10 C11 H11A 108.1 . .
C12 C11 H11A 108.1 . .
C10 C11 H11B 108.1 . .
C12 C11 H11B 108.1 . .
H11A C11 H11B 107.3 . .
C21 O12 Ni4 127.8(9) . .
O23 C12 O9 127.4(12) . .
O23 C12 C11 117.3(11) . .
O9 C12 C11 115.4(11) . .
Ni9 O13 Ni6 113.8(4) . .
Ni9 O13 Ni8 100.3(3) . .
Ni6 O13 Ni8 130.6(3) . .
Ni9 O13 H13C 102.9 . .
Ni6 O13 H13C 102.9 . .
Ni8 O13 H13C 102.9 . .
N3 C13 C14 123.0(13) . .
N3 C13 H13A 118.5 . .
C14 C13 H13A 118.5 . .
Ni9 O14 H14C 109.5 . .
C13 C14 C15 115.1(13) . .
C13 C14 H14A 122.5 . .
C15 C14 H14A 122.5 . .
Ni8 O15 H15C 109.5 . .
C16 C15 C14 121.1(13) . .
C16 C15 H15A 119.5 . .
C14 C15 H15A 119.5 . .
C24 O16 Ni8 139.0(7) 3_575 .
C15 C16 C17 121.5(14) . .
C15 C16 H16A 119.2 . .
C17 C16 H16A 119.2 . .
C33 O17 Ni6 128.0(8) . .
N3 C17 C16 119.1(12) . .
N3 C17 C18 116.4(10) . .
C16 C17 C18 123.9(12) . .
C36 O18 Ni8 126.1(8) . .
C36 O18 Ni7 122.6(7) . .
Ni8 O18 Ni7 96.1(3) . .
N6 C18 C17 114.2(10) . .
N6 C18 H18A 108.7 . .
C17 C18 H18A 108.7 . .
N6 C18 H18B 108.7 . .
C17 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C33 O19 Ni9 130.3(8) . .
C33 O19 Ni7 117.4(7) . .
Ni9 O19 Ni7 99.3(4) . .
C20 C19 N6 116.4(10) . .
C20 C19 H19A 108.2 . .
N6 C19 H19A 108.2 . .
C20 C19 H19B 108.2 . .
N6 C19 H19B 108.2 . .
H19A C19 H19B 107.3 . .
Ni7 O20 Ni8 103.8(3) . .
Ni7 O20 Ni9 101.2(4) . .
Ni8 O20 Ni9 98.1(3) . .
Ni7 O20 H20E 117.0 . .
Ni8 O20 H20E 117.0 . .
Ni9 O20 H20E 117.0 . .
C19 C20 C21 115.0(11) . .
C19 C20 H20A 108.5 . .
C21 C20 H20A 108.5 . .
C19 C20 H20B 108.5 . .
C21 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
O12 C21 O7 125.4(12) . .
O12 C21 C20 121.2(12) . .
O7 C21 C20 113.4(11) . .
Ni9 O22 H22E 109.5 . .
N6 C22 C23 114.8(11) . .
N6 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
N6 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.5 . .
C12 O23 Ni9 134.6(8) . .
C24 C23 C22 115.6(10) . .
C24 C23 H23A 108.4 . .
C22 C23 H23A 108.4 . .
C24 C23 H23B 108.4 . .
C22 C23 H23B 108.4 . .
H23A C23 H23B 107.4 . .
C9 O24 Ni5 125.6(7) . .
O16 C24 O21 123.7(11) 3_575 .
O16 C24 C23 119.1(10) 3_575 .
O21 C24 C23 117.1(11) . .
C24 O21 Ni2 128.0(8) . .
C24 O21 Ni5 124.4(7) . .
Ni2 O21 Ni5 98.1(3) . .
N1 C25 C26 124.4(14) . .
N1 C25 H25A 117.8 . .
C26 C25 H25A 117.8 . .
C27 C26 C25 117.0(15) . .
C27 C26 H26A 121.5 . .
C25 C26 H26A 121.5 . .
C26 C27 C28 120.9(14) . .
C26 C27 H27A 119.5 . .
C28 C27 H27A 119.5 . .
C29 C28 C27 118.6(13) . .
C29 C28 H28A 120.7 . .
C27 C28 H28A 120.7 . .
N1 C29 C28 121.3(14) . .
N1 C29 C30 116.3(11) . .
C28 C29 C30 122.3(12) . .
N4 C30 C29 112.6(10) . .
N4 C30 H30A 109.1 . .
C29 C30 H30A 109.1 . .
N4 C30 H30B 109.1 . .
C29 C30 H30B 109.1 . .
H30A C30 H30B 107.8 . .
N4 C31 C32 114.7(9) . .
N4 C31 H31A 108.6 . .
C32 C31 H31A 108.6 . .
N4 C31 H31B 108.6 . .
C32 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
C31 C32 C33 116.6(11) . .
C31 C32 H32A 108.1 . .
C33 C32 H32A 108.1 . .
C31 C32 H32B 108.1 . .
C33 C32 H32B 108.1 . .
H32A C32 H32B 107.3 . .
O17 C33 O19 125.7(11) . .
O17 C33 C32 115.7(11) . .
O19 C33 C32 118.4(10) . .
N4 C34 C35 116.3(11) . .
N4 C34 H34A 108.2 . .
C35 C34 H34A 108.2 . .
N4 C34 H34B 108.2 . .
C35 C34 H34B 108.2 . .
H34A C34 H34B 107.4 . .
C36 C35 C34 113.9(10) . .
C36 C35 H35A 108.8 . .
C34 C35 H35A 108.8 . .
C36 C35 H35B 108.8 . .
C34 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
O26 C36 O18 124.1(10) . .
O26 C36 C35 116.9(10) . .
O18 C36 C35 118.7(11) . .
C36 O26 Ni2 137.6(7) . 3_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O4 2.025(7) .
Ni1 O1 2.032(7) 3_575
Ni1 O1 2.037(7) .
Ni1 O3 2.045(7) .
Ni1 O2 2.104(7) .
Ni1 O11 2.111(7) .
Ni1 Ni1 2.977(3) 3_575
O1 Ni2 2.023(7) .
O1 Ni1 2.032(7) 3_575
O1 H1B 0.8501 .
N1 C25 1.317(16) .
N1 C29 1.318(15) .
N1 Ni7 2.066(10) .
C1 N2 1.325(13) .
C1 C2 1.385(16) .
C1 H1A 0.9300 .
Ni2 O2 2.003(7) 3_575
Ni2 O5 2.036(7) .
Ni2 O3 2.054(7) .
Ni2 O21 2.095(8) .
Ni2 O26 2.114(7) 3_575
O2 Ni2 2.003(7) 3_575
O2 Ni8 2.049(7) .
O2 H2B 0.9800 .
N2 C5 1.307(15) .
N2 Ni4 2.015(10) .
C2 C3 1.381(17) .
C2 H2A 0.9300 .
Ni3 O4 1.988(7) .
Ni3 O3 2.022(7) .
Ni3 O6 2.032(7) .
Ni3 O5 2.035(7) .
Ni3 O7 2.073(8) .
Ni3 O10 2.084(7) .
Ni3 Ni5 2.938(2) .
Ni3 Ni4 2.959(2) .
O3 H3B 0.9800 .
N3 C13 1.302(15) .
N3 C17 1.372(14) .
N3 Ni5 2.035(9) .
C3 C4 1.343(15) .
C3 H3A 0.9300 .
Ni4 O6 1.965(7) .
Ni4 N5 2.056(9) .
Ni4 O10 2.096(7) .
Ni4 O9 2.125(8) .
Ni4 O12 2.157(8) .
O4 Ni6 2.026(7) .
O4 H4B 0.9800 .
N4 C31 1.487(14) .
N4 C30 1.495(14) .
N4 C34 1.497(14) .
N4 Ni7 2.064(10) .
C4 C5 1.386(17) .
C4 H4A 0.9300 .
Ni5 O5 1.977(8) .
Ni5 N6 2.090(10) .
Ni5 O24 2.111(8) .
Ni5 O21 2.125(8) .
Ni5 O7 2.146(8) .
O5 H5A 0.9800 .
N5 C6 1.477(15) .
N5 C7 1.509(14) .
N5 C10 1.511(14) .
C5 C6 1.512(15) .
Ni6 O13 2.008(8) .
Ni6 O6 2.028(8) .
Ni6 O9 2.045(8) .
Ni6 O17 2.059(8) .
Ni6 O11 2.099(7) .
O6 H6C 0.9800 .
N6 C18 1.469(14) .
N6 C22 1.487(13) .
N6 C19 1.500(15) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
Ni7 O20 1.988(7) .
Ni7 O19 2.076(8) .
Ni7 O18 2.160(7) .
Ni7 Cl1 2.438(4) .
O7 C21 1.292(15) .
C7 C8 1.487(17) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
Ni8 O20 2.054(7) .
Ni8 O16 2.078(8) .
Ni8 O13 2.090(8) .
Ni8 O15 2.116(7) .
Ni8 O18 2.116(7) .
C8 C9 1.507(15) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
Ni9 O13 1.972(7) .
Ni9 O19 2.045(8) .
Ni9 O20 2.076(8) .
Ni9 O14 2.097(8) .
Ni9 O23 2.110(9) .
Ni9 O22 2.129(8) .
O9 C12 1.252(13) .
C9 O10 1.270(13) .
C9 O24 1.271(14) .
C10 C11 1.501(15) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
O11 H11C 0.9700 .
O11 H11D 0.9700 .
C11 C12 1.504(16) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
O12 C21 1.260(14) .
C12 O23 1.220(14) .
O13 H13C 0.9800 .
C13 C14 1.408(16) .
C13 H13A 0.9300 .
O14 H14C 0.8200 .
C14 C15 1.417(18) .
C14 H14A 0.9300 .
O15 H15C 0.8200 .
C15 C16 1.308(18) .
C15 H15A 0.9300 .
O16 C24 1.242(13) 3_575
C16 C17 1.373(16) .
C16 H16A 0.9300 .
O17 C33 1.242(13) .
C17 C18 1.501(17) .
O18 C36 1.269(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
O19 C33 1.262(14) .
C19 C20 1.491(16) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
O20 H20E 0.9800 .
C20 C21 1.506(17) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
O22 H22E 0.8200 .
C22 C23 1.510(17) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.481(16) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O16 1.242(13) 3_575
C24 O21 1.288(13) .
C25 C26 1.371(16) .
C25 H25A 0.9300 .
C26 C27 1.312(17) .
C26 H26A 0.9300 .
C27 C28 1.373(19) .
C27 H27A 0.9300 .
C28 C29 1.367(17) .
C28 H28A 0.9300 .
C29 C30 1.508(18) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.503(15) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.521(15) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C34 C35 1.497(17) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.491(15) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 O26 1.262(13) .
O26 Ni2 2.114(7) 3_575
