#------------------------------------------------------------------------------
#$Date: 2018-09-07 11:57:44 +0300 (Fri, 07 Sep 2018) $
#$Revision: 210517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/35/7113523.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_7113523
loop_
_publ_author_name
'Murrie, Mark'
'Biner, Daniel'
'Stoeckli-Evans, Helen'
'Güdel, Hans U.'
_publ_section_title
;
 Increasing the crystallisation temperature to access new spin clusters:
 conversion of [Ni8(cit)6(OH)2(H2O)2]10- to [Ni8(cit)6(OH)2]10-
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   2
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              230
_journal_page_last               231
_journal_paper_doi               10.1039/b210327c
_journal_year                    2003
_chemical_formula_sum            'C76 H242 N10 Ni8 O92'
_chemical_formula_weight         3238.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.970(8)
_cell_angle_beta                 98.544(9)
_cell_angle_gamma                111.854(8)
_cell_formula_units_Z            1
_cell_length_a                   12.7400(9)
_cell_length_b                   16.1927(11)
_cell_length_c                   19.6657(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.02
_cell_volume                     3567.8(5)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON99 (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28203
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale_green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         12902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0445
_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)+(0.0827P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                9910
_reflns_number_total             12902
_reflns_threshold_expression     I>2sigma(I)
_cod_duplicate_entry             7103931
_cod_data_source_file            b210327c.txt
_cod_data_source_block           mm129
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3567.8(4)
_cod_database_code               7113523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 Ni 0.09816(3) 0.58196(3) 0.060491(19) 0.01199(10) Uani 1 1 d .
Ni2 Ni 0.01422(3) 0.71668(3) 0.128008(19) 0.01410(11) Uani 1 1 d .
Ni3 Ni 0.26049(4) 0.80739(3) 0.19490(2) 0.01765(11) Uani 1 1 d .
Ni4 Ni 0.08575(3) 0.59216(3) 0.215286(19) 0.01412(11) Uani 1 1 d .
O1 O -0.01707(18) 0.58390(15) 0.12229(10) 0.0134(4) Uani 1 1 d .
H1 H -0.0840 0.5367 0.1036 0.020 Uiso 1 1 d .
O1W O 0.3569(2) 0.73426(17) 0.20979(12) 0.0224(5) Uani 1 1 d .
H1WA H 0.4134 0.7444 0.1817 0.034 Uiso 1 1 d .
H1WB H 0.3069 0.6757 0.1925 0.034 Uiso 1 1 d .
O2 O 0.16810(19) 0.72805(15) 0.09162(10) 0.0147(5) Uani 1 1 d .
O3 O 0.2170(2) 0.58669(16) 0.00134(11) 0.0189(5) Uani 1 1 d .
O4 O 0.3720(2) 0.6825(2) -0.02414(16) 0.0356(7) Uani 1 1 d .
O5 O 0.3672(2) 0.88343(17) 0.14607(12) 0.0229(5) Uani 1 1 d .
O6 O 0.3877(3) 0.90123(19) 0.03971(13) 0.0375(7) Uani 1 1 d .
O7 O 0.0819(3) 0.85629(17) 0.13878(13) 0.0322(6) Uani 1 1 d .
O8 O 0.1483(3) 0.97770(17) 0.09699(14) 0.0318(6) Uani 1 1 d .
O9 O 0.18931(18) 0.57454(15) 0.15038(10) 0.0143(5) Uani 1 1 d .
O10 O 0.02111(19) 0.45194(16) 0.19513(11) 0.0193(5) Uani 1 1 d .
O11 O 0.0773(2) 0.33893(17) 0.15782(13) 0.0264(6) Uani 1 1 d .
O12 O 0.2202(2) 0.60125(17) 0.29786(11) 0.0214(5) Uani 1 1 d .
O13 O 0.3794(2) 0.58621(19) 0.34423(12) 0.0261(6) Uani 1 1 d .
O14 O 0.03701(18) 0.43635(15) 0.02367(11) 0.0138(4) Uani 1 1 d .
O15 O 0.12337(18) 0.73357(15) 0.22631(10) 0.0143(5) Uani 1 1 d .
O16 O -0.0089(2) 0.61197(16) 0.28472(11) 0.0187(5) Uani 1 1 d .
O17 O -0.0503(2) 0.71737(17) 0.35313(13) 0.0264(6) Uani 1 1 d .
O18 O -0.1032(2) 0.73592(17) 0.18174(12) 0.0215(5) Uani 1 1 d .
O19 O -0.1328(2) 0.8489(2) 0.24931(15) 0.0385(7) Uani 1 1 d .
O20 O 0.3310(2) 0.90678(17) 0.28826(12) 0.0260(6) Uani 1 1 d .
O21 O 0.3735(2) 0.9585(2) 0.40641(13) 0.0400(8) Uani 1 1 d .
O22 O 0.1018(2) 0.33312(16) -0.02704(11) 0.0176(5) Uani 1 1 d .
C1 C 0.2066(3) 0.7812(2) 0.04302(16) 0.0181(7) Uani 1 1 d .
C2 C 0.3314(3) 0.8602(2) 0.07805(17) 0.0223(8) Uani 1 1 d .
C3 C 0.2066(3) 0.7192(2) -0.02822(16) 0.0194(7) Uani 1 1 d .
H3A H 0.241(3) 0.762(3) -0.054(2) 0.023(10) Uiso 1 1 d .
H3B H 0.131(3) 0.678(3) -0.0489(19) 0.014(9) Uiso 1 1 d .
C4 C 0.2701(3) 0.6599(2) -0.01654(16) 0.0200(7) Uani 1 1 d .
C5 C 0.1296(3) 0.8318(2) 0.02554(17) 0.0225(8) Uani 1 1 d .
H5A H 0.052(4) 0.782(3) 0.003(2) 0.021(9) Uiso 1 1 d .
H5B H 0.165(4) 0.871(3) -0.007(2) 0.030(11) Uiso 1 1 d .
C6 C 0.1205(3) 0.8937(2) 0.09118(18) 0.0233(8) Uani 1 1 d .
C7 C 0.1996(3) 0.4918(2) 0.15500(15) 0.0149(6) Uani 1 1 d .
C8 C 0.0898(3) 0.4213(2) 0.16993(15) 0.0175(7) Uani 1 1 d .
C9 C 0.3033(3) 0.5182(3) 0.21909(16) 0.0183(7) Uani 1 1 d .
H9A H 0.381(3) 0.559(3) 0.2084(18) 0.016(9) Uiso 1 1 d .
H9B H 0.316(4) 0.469(4) 0.222(2) 0.038(13) Uiso 1 1 d .
C10 C 0.2986(3) 0.5730(2) 0.29216(16) 0.0179(7) Uani 1 1 d .
C11 C 0.2193(3) 0.4434(3) 0.08488(16) 0.0169(7) Uani 1 1 d .
H11A H 0.238(4) 0.392(3) 0.089(2) 0.030(11) Uiso 1 1 d .
H11B H 0.281(4) 0.492(3) 0.071(2) 0.024(10) Uiso 1 1 d .
C12 C 0.1117(3) 0.4010(2) 0.02224(15) 0.0143(6) Uani 1 1 d .
C13 C 0.0992(3) 0.7730(2) 0.29109(16) 0.0167(7) Uani 1 1 d .
C14 C 0.0055(3) 0.6946(2) 0.31115(16) 0.0178(7) Uani 1 1 d .
C15 C 0.0540(3) 0.8469(2) 0.28350(17) 0.0206(7) Uani 1 1 d .
H15A H 0.054(3) 0.878(3) 0.330(2) 0.016(9) Uiso 1 1 d .
H15B H 0.102(3) 0.893(3) 0.2632(19) 0.020(9) Uiso 1 1 d .
C16 C -0.0688(3) 0.8081(2) 0.23474(17) 0.0218(7) Uani 1 1 d .
C17 C 0.2107(3) 0.8133(3) 0.35258(17) 0.0210(7) Uani 1 1 d .
H17A H 0.237(4) 0.767(3) 0.354(2) 0.031(12) Uiso 1 1 d .
H17B H 0.188(4) 0.831(3) 0.396(3) 0.041(12) Uiso 1 1 d .
C18 C 0.3114(3) 0.8986(3) 0.34816(17) 0.0227(8) Uani 1 1 d .
N1 N 0.7537(3) 0.8623(3) 0.0245(2) 0.0423(9) Uani 1 1 d .
C51 C 0.6669(7) 0.8645(10) -0.0304(7) 0.171(6) Uani 1 1 d .
H51A H 0.6804 0.9291 -0.0267 0.257 Uiso 1 1 calc R
H51B H 0.5889 0.8310 -0.0240 0.257 Uiso 1 1 calc R
H51C H 0.6723 0.8349 -0.0778 0.257 Uiso 1 1 calc R
C52 C 0.8590(9) 0.8886(11) 0.0039(10) 0.249(11) Uani 1 1 d .
H52A H 0.9158 0.8781 0.0365 0.374 Uiso 1 1 calc R
H52B H 0.8890 0.9545 0.0062 0.374 Uiso 1 1 calc R
H52C H 0.8459 0.8514 -0.0452 0.374 Uiso 1 1 calc R
C53 C 0.751(2) 0.9251(7) 0.0889(7) 0.314(15) Uani 1 1 d .
H53A H 0.8245 0.9479 0.1253 0.471 Uiso 1 1 calc R
H53B H 0.6859 0.8917 0.1079 0.471 Uiso 1 1 calc R
H53C H 0.7407 0.9778 0.0767 0.471 Uiso 1 1 calc R
C54 C 0.7129(6) 0.7694(4) 0.0360(3) 0.0644(16) Uani 1 1 d .
H54A H 0.7129 0.7244 -0.0059 0.097 Uiso 1 1 calc R
H54B H 0.6336 0.7509 0.0427 0.097 Uiso 1 1 calc R
H54C H 0.7652 0.7712 0.0787 0.097 Uiso 1 1 calc R
N2 N 0.6390(3) 0.5174(2) 0.15883(15) 0.0279(7) Uani 1 1 d .
C55 C 0.6669(4) 0.5439(3) 0.0928(2) 0.0372(10) Uani 1 1 d .
H55A H 0.6675 0.4909 0.0584 0.056 Uiso 1 1 calc R
H55B H 0.7437 0.5962 0.1059 0.056 Uiso 1 1 calc R
H55C H 0.6075 0.5619 0.0710 0.056 Uiso 1 1 calc R
C56 C 0.5194(3) 0.4419(3) 0.1392(2) 0.0377(10) Uani 1 1 d .
H56A H 0.5158 0.3878 0.1040 0.056 Uiso 1 1 calc R
H56B H 0.4632 0.4636 0.1185 0.056 Uiso 1 1 calc R
H56C H 0.5003 0.4247 0.1822 0.056 Uiso 1 1 calc R
C57 C 0.6450(4) 0.5995(3) 0.2130(2) 0.0390(10) Uani 1 1 d .
H57A H 0.5910 0.6229 0.1920 0.059 Uiso 1 1 calc R
H57B H 0.7247 0.6483 0.2273 0.059 Uiso 1 1 calc R
H57C H 0.6231 0.5813 0.2551 0.059 Uiso 1 1 calc R
C58 C 0.7242(4) 0.4844(4) 0.1900(2) 0.0520(14) Uani 1 1 d .
H58A H 0.7049 0.4667 0.2328 0.078 Uiso 1 1 calc R
H58B H 0.8031 0.5342 0.2032 0.078 Uiso 1 1 calc R
H58C H 0.7208 0.4305 0.1546 0.078 Uiso 1 1 calc R
N3 N 0.3426(3) 0.1584(2) 0.59405(17) 0.0312(7) Uani 1 1 d .
C59 C 0.2482(4) 0.0796(3) 0.6071(3) 0.0471(12) Uani 1 1 d .
H59A H 0.2351 0.1000 0.6544 0.071 Uiso 1 1 calc R
H59B H 0.2713 0.0281 0.6054 0.071 Uiso 1 1 calc R
H59C H 0.1760 0.0591 0.5700 0.071 Uiso 1 1 calc R
C60 C 0.3560(6) 0.1302(5) 0.5212(3) 0.086(2) Uani 1 1 d .
H60A H 0.2853 0.1191 0.4862 0.129 Uiso 1 1 calc R
H60B H 0.3682 0.0730 0.5142 0.129 Uiso 1 1 calc R
H60C H 0.4233 0.1795 0.5144 0.129 Uiso 1 1 calc R
C61 C 0.4544(5) 0.1858(5) 0.6477(4) 0.080(2) Uani 1 1 d .
H61A H 0.5164 0.2375 0.6391 0.120 Uiso 1 1 calc R
H61B H 0.4753 0.1328 0.6430 0.120 Uiso 1 1 calc R
H61C H 0.4448 0.2049 0.6962 0.120 Uiso 1 1 calc R
C62 C 0.3125(7) 0.2381(4) 0.6034(4) 0.081(2) Uani 1 1 d .
H62A H 0.3739 0.2899 0.5944 0.122 Uiso 1 1 calc R
H62B H 0.3053 0.2568 0.6526 0.122 Uiso 1 1 calc R
H62C H 0.2381 0.2210 0.5695 0.122 Uiso 1 1 calc R
N4 N 0.4582(3) 0.1702(2) 0.28856(17) 0.0371(8) Uani 1 1 d .
C63 C 0.3840(5) 0.1540(4) 0.3404(3) 0.0584(15) Uani 1 1 d .
H63A H 0.3064 0.1487 0.3190 0.088 Uiso 1 1 calc R
H63B H 0.4200 0.2061 0.3843 0.088 Uiso 1 1 calc R
H63C H 0.3766 0.0964 0.3520 0.088 Uiso 1 1 calc R
C64 C 0.5670(6) 0.1585(6) 0.3166(4) 0.088(2) Uani 1 1 d .
H64A H 0.5463 0.0935 0.3157 0.132 Uiso 1 1 calc R
H64B H 0.6040 0.1984 0.3660 0.132 Uiso 1 1 calc R
H64C H 0.6214 0.1759 0.2864 0.132 Uiso 1 1 calc R
C65 C 0.4947(7) 0.2662(4) 0.2831(3) 0.0726(19) Uani 1 1 d .
H65A H 0.5483 0.2768 0.2516 0.109 Uiso 1 1 calc R
H65B H 0.5343 0.3103 0.3309 0.109 Uiso 1 1 calc R
H65C H 0.4258 0.2751 0.2632 0.109 Uiso 1 1 calc R
C66 C 0.3968(5) 0.0993(4) 0.2184(2) 0.0557(14) Uani 1 1 d .
H66A H 0.3787 0.0374 0.2245 0.084 Uiso 1 1 calc R
H66B H 0.4468 0.1099 0.1848 0.084 Uiso 1 1 calc R
H66C H 0.3241 0.1038 0.1993 0.084 Uiso 1 1 calc R
N5 N 0.1427(3) 0.3488(3) 0.3990(2) 0.0420(9) Uani 1 1 d .
C67 C 0.1204(10) 0.3453(7) 0.3253(3) 0.137(4) Uani 1 1 d .
H67A H 0.1868 0.3434 0.3065 0.205 Uiso 1 1 calc R
H67B H 0.1092 0.4005 0.3200 0.205 Uiso 1 1 calc R
H67C H 0.0498 0.2895 0.2985 0.205 Uiso 1 1 calc R
C68 C 0.1801(7) 0.2783(5) 0.4142(5) 0.098(3) Uani 1 1 d .
H68A H 0.1206 0.2166 0.3863 0.147 Uiso 1 1 calc R
H68B H 0.1906 0.2832 0.4655 0.147 Uiso 1 1 calc R
H68C H 0.2541 0.2878 0.4011 0.147 Uiso 1 1 calc R
C69 C 0.2347(5) 0.4465(4) 0.4407(3) 0.0679(17) Uani 1 1 d .
H69A H 0.2476 0.4530 0.4923 0.102 Uiso 1 1 calc R
H69B H 0.2073 0.4926 0.4300 0.102 Uiso 1 1 calc R
H69C H 0.3081 0.4565 0.4266 0.102 Uiso 1 1 calc R
C70 C 0.0373(7) 0.3421(6) 0.4284(6) 0.117(3) Uani 1 1 d .
H70A H -0.0340 0.2973 0.3923 0.175 Uiso 1 1 calc R
H70B H 0.0349 0.4031 0.4401 0.175 Uiso 1 1 calc R
H70C H 0.0428 0.3216 0.4718 0.175 Uiso 1 1 calc R
O31 O 0.8333(3) 0.3455(2) 0.24262(17) 0.0451(8) Uani 1 1 d .
O32 O 0.1032(3) 0.0923(2) 0.19940(18) 0.0498(9) Uani 1 1 d .
O33 O 0.9834(3) 0.0344(2) 0.30107(16) 0.0471(8) Uani 1 1 d .
O34 O 0.5728(3) 0.0712(3) 0.08957(17) 0.0675(12) Uani 1 1 d .
O35 O 0.6011(3) 0.0751(3) 0.46197(18) 0.0626(11) Uani 1 1 d .
O36 O 0.5876(3) 0.3238(2) 0.51532(14) 0.0373(7) Uani 1 1 d .
O37 O 0.5288(3) 0.4980(2) 0.33985(16) 0.0438(7) Uani 1 1 d .
O38 O 0.8025(3) 0.1630(2) 0.4357(2) 0.0528(9) Uani 1 1 d .
O39 O 0.7938(3) 0.3331(2) 0.47176(16) 0.0422(7) Uani 1 1 d .
O40 O 0.7722(3) 0.5859(2) 0.38784(18) 0.0496(9) Uani 1 1 d .
O41 O 0.4813(4) 0.4162(3) 0.44976(19) 0.0629(10) Uani 1 1 d .
O42 O 0.9758(4) 0.1384(3) 0.5241(2) 0.0813(15) Uani 1 1 d .
O43 O 0.6332(4) 0.7955(3) 0.1976(2) 0.0759(13) Uani 1 1 d .
O44 O 0.8161(4) 0.4307(3) 0.37195(18) 0.0704(12) Uani 1 1 d .
O45 O 0.0645(5) 0.5504(3) 0.40169(18) 0.0854(16) Uani 1 1 d .
O46A O 0.4733(4) 0.6347(7) 0.0905(5) 0.055(3) Uani 0.77(3) 1 d P
O46B O 0.497(3) 0.700(4) 0.1179(13) 0.072(16) Uani 0.23(3) 1 d P
O47 O 0.9403(4) 0.1581(3) 0.1496(2) 0.0864(16) Uani 1 1 d .
O48 O 0.5977(4) 0.9511(4) 0.2207(4) 0.118(2) Uani 1 1 d .
O49 O 0.0759(5) 0.0502(4) 0.4426(2) 0.0970(17) Uani 1 1 d .
O50 O 0.7639(5) 0.1530(4) 0.1940(3) 0.1060(18) Uani 1 1 d .
O51 O 0.2452(4) 0.2688(4) 0.1812(4) 0.112(2) Uani 1 1 d .
O52A O 0.8019(7) 0.0910(6) 0.2915(4) 0.090(3) Uani 0.767(17) 1 d P
O52B O 0.8694(14) 0.1307(10) 0.3230(7) 0.029(5) Uani 0.233(17) 1 d P
O53 O 0.5970(10) 0.2387(5) 0.1387(4) 0.200(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 Ni1 O3 97.40(9) . .
O9 Ni1 O1 82.26(9) . .
O3 Ni1 O1 177.25(9) . .
O9 Ni1 O14 163.19(9) . 2_565
O3 Ni1 O14 96.20(9) . 2_565
O1 Ni1 O14 84.61(8) . 2_565
O9 Ni1 O2 94.61(9) . .
O3 Ni1 O2 89.51(9) . .
O1 Ni1 O2 87.80(8) . .
O14 Ni1 O2 95.33(9) 2_565 .
O9 Ni1 O14 86.51(9) . .
O3 Ni1 O14 85.93(9) . .
O1 Ni1 O14 96.77(8) . .
O14 Ni1 O14 84.65(9) 2_565 .
O2 Ni1 O14 175.40(8) . .
O9 Ni1 Ni2 98.37(6) . .
O3 Ni1 Ni2 134.41(7) . .
O1 Ni1 Ni2 43.15(6) . .
O14 Ni1 Ni2 78.86(6) 2_565 .
O2 Ni1 Ni2 46.81(6) . .
O14 Ni1 Ni2 137.45(6) . .
O1 Ni2 O18 101.68(9) . .
O1 Ni2 O7 168.01(11) . .
O18 Ni2 O7 87.26(10) . .
O1 Ni2 O22 87.32(9) . 2_565
O18 Ni2 O22 94.32(9) . 2_565
O7 Ni2 O22 100.09(10) . 2_565
O1 Ni2 O15 79.12(9) . .
O18 Ni2 O15 89.12(9) . .
O7 Ni2 O15 93.19(10) . .
O22 Ni2 O15 166.42(9) 2_565 .
O1 Ni2 O2 87.67(9) . .
O18 Ni2 O2 165.51(9) . .
O7 Ni2 O2 82.08(10) . .
O22 Ni2 O2 97.19(8) 2_565 .
O15 Ni2 O2 81.73(8) . .
O1 Ni2 Ni3 100.73(6) . .
O18 Ni2 Ni3 120.85(7) . .
O7 Ni2 Ni3 67.59(9) . .
O22 Ni2 Ni3 140.71(6) 2_565 .
O15 Ni2 Ni3 43.60(6) . .
O2 Ni2 Ni3 45.61(5) . .
O1 Ni2 Ni1 44.07(6) . .
O18 Ni2 Ni1 145.52(7) . .
O7 Ni2 Ni1 127.18(8) . .
O22 Ni2 Ni1 82.14(7) 2_565 .
O15 Ni2 Ni1 87.58(6) . .
O2 Ni2 Ni1 45.75(6) . .
Ni3 Ni2 Ni1 77.856(18) . .
O5 Ni3 O15 165.66(10) . .
O5 Ni3 O20 92.57(10) . .
O15 Ni3 O20 93.91(9) . .
O5 Ni3 O1W 93.26(10) . .
O15 Ni3 O1W 98.36(9) . .
O20 Ni3 O1W 98.89(11) . .
O5 Ni3 O2 83.48(9) . .
O15 Ni3 O2 86.91(8) . .
O20 Ni3 O2 164.63(11) . .
O1W Ni3 O2 96.17(9) . .
O5 Ni3 Ni2 119.08(7) . .
O15 Ni3 Ni2 47.13(6) . .
O20 Ni3 Ni2 123.89(8) . .
O1W Ni3 Ni2 121.72(7) . .
O2 Ni3 Ni2 48.03(6) . .
O16 Ni4 O9 176.56(9) . .
O16 Ni4 O10 96.09(9) . .
O9 Ni4 O10 84.51(9) . .
O16 Ni4 O1 100.85(9) . .
O9 Ni4 O1 82.49(8) . .
O10 Ni4 O1 92.97(9) . .
O16 Ni4 O15 80.46(9) . .
O9 Ni4 O15 99.49(8) . .
O10 Ni4 O15 169.93(9) . .
O1 Ni4 O15 78.50(8) . .
O16 Ni4 O12 91.95(9) . .
O9 Ni4 O12 84.69(9) . .
O10 Ni4 O12 87.59(10) . .
O1 Ni4 O12 167.05(9) . .
O15 Ni4 O12 101.93(9) . .
Ni2 O1 Ni4 104.18(9) . .
Ni2 O1 Ni1 92.78(8) . .
Ni4 O1 Ni1 96.61(9) . .
Ni2 O1 H1 125.5 . .
Ni4 O1 H1 119.7 . .
Ni1 O1 H1 111.2 . .
Ni3 O1W H1WA 110.9 . .
Ni3 O1W H1WB 104.9 . .
H1WA O1W H1WB 107.0 . .
C1 O2 Ni3 108.92(17) . .
C1 O2 Ni1 122.23(17) . .
Ni3 O2 Ni1 122.56(11) . .
C1 O2 Ni2 122.1(2) . .
Ni3 O2 Ni2 86.35(8) . .
Ni1 O2 Ni2 87.45(8) . .
C4 O3 Ni1 120.7(2) . .
C2 O5 Ni3 115.2(2) . .
C6 O7 Ni2 125.1(2) . .
C7 O9 Ni1 121.79(17) . .
C7 O9 Ni4 105.63(17) . .
Ni1 O9 Ni4 97.91(10) . .
C8 O10 Ni4 110.6(2) . .
C10 O12 Ni4 128.3(2) . .
C12 O14 Ni1 128.24(18) . 2_565
C12 O14 Ni1 118.68(19) . .
Ni1 O14 Ni1 95.35(9) 2_565 .
C13 O15 Ni3 120.26(18) . .
C13 O15 Ni2 117.8(2) . .
Ni3 O15 Ni2 89.27(8) . .
C13 O15 Ni4 109.82(18) . .
Ni3 O15 Ni4 117.96(11) . .
Ni2 O15 Ni4 98.19(8) . .
C14 O16 Ni4 116.8(2) . .
C16 O18 Ni2 118.9(2) . .
C18 O20 Ni3 126.2(2) . .
C12 O22 Ni2 124.6(2) . 2_565
O2 C1 C5 112.0(3) . .
O2 C1 C3 111.5(3) . .
C5 C1 C3 108.3(3) . .
O2 C1 C2 110.5(2) . .
C5 C1 C2 104.7(3) . .
C3 C1 C2 109.6(3) . .
O6 C2 O5 123.1(3) . .
O6 C2 C1 119.3(3) . .
O5 C2 C1 117.5(3) . .
C4 C3 C1 112.4(3) . .
C4 C3 H3A 114(2) . .
C1 C3 H3A 105(2) . .
C4 C3 H3B 105(2) . .
C1 C3 H3B 107(2) . .
H3A C3 H3B 115(3) . .
O4 C4 O3 121.9(4) . .
O4 C4 C3 120.3(3) . .
O3 C4 C3 117.8(3) . .
C6 C5 C1 113.5(3) . .
C6 C5 H5A 107(2) . .
C1 C5 H5A 105(2) . .
C6 C5 H5B 110(2) . .
C1 C5 H5B 107(2) . .
H5A C5 H5B 114(3) . .
O8 C6 O7 122.4(3) . .
O8 C6 C5 120.1(3) . .
O7 C6 C5 117.5(3) . .
O9 C7 C9 107.4(3) . .
O9 C7 C11 110.8(3) . .
C9 C7 C11 110.8(3) . .
O9 C7 C8 112.6(3) . .
C9 C7 C8 107.1(2) . .
C11 C7 C8 107.9(3) . .
O11 C8 O10 124.8(3) . .
O11 C8 C7 117.4(3) . .
O10 C8 C7 117.8(3) . .
C7 C9 C10 116.2(3) . .
C7 C9 H9A 109.7(19) . .
C10 C9 H9A 106.4(19) . .
C7 C9 H9B 110(3) . .
C10 C9 H9B 112(3) . .
H9A C9 H9B 101(4) . .
O12 C10 O13 123.8(3) . .
O12 C10 C9 121.9(3) . .
O13 C10 C9 114.3(3) . .
C12 C11 C7 113.2(3) . .
C12 C11 H11A 104(2) . .
C7 C11 H11A 113(2) . .
C12 C11 H11B 106(2) . .
C7 C11 H11B 108(2) . .
H11A C11 H11B 113(3) . .
O22 C12 O14 124.6(3) . .
O22 C12 C11 117.7(3) . .
O14 C12 C11 117.8(3) . .
O15 C13 C15 112.3(3) . .
O15 C13 C17 108.8(3) . .
C15 C13 C17 111.3(3) . .
O15 C13 C14 109.0(2) . .
C15 C13 C14 108.6(3) . .
C17 C13 C14 106.7(3) . .
O17 C14 O16 124.1(3) . .
O17 C14 C13 117.9(3) . .
O16 C14 C13 118.0(3) . .
C16 C15 C13 114.2(3) . .
C16 C15 H15A 109(2) . .
C13 C15 H15A 108(2) . .
C16 C15 H15B 105(2) . .
C13 C15 H15B 113(2) . .
H15A C15 H15B 109(3) . .
O19 C16 O18 122.4(3) . .
O19 C16 C15 118.0(3) . .
O18 C16 C15 119.6(3) . .
C18 C17 C13 115.9(3) . .
C18 C17 H17A 108(3) . .
C13 C17 H17A 108(3) . .
C18 C17 H17B 108(3) . .
C13 C17 H17B 106(3) . .
H17A C17 H17B 110(4) . .
O21 C18 O20 122.5(3) . .
O21 C18 C17 116.9(3) . .
O20 C18 C17 120.6(3) . .
C52 N1 C51 108.2(7) . .
C52 N1 C53 116.4(12) . .
C51 N1 C53 102.4(12) . .
C52 N1 C54 113.4(7) . .
C51 N1 C54 109.8(6) . .
C53 N1 C54 106.2(6) . .
N1 C51 H51A 109.5 . .
N1 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N1 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N1 C52 H52A 109.5 . .
N1 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N1 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N1 C53 H53A 109.5 . .
N1 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N1 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N1 C54 H54A 109.5 . .
N1 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N1 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 N2 C58 109.4(4) . .
C56 N2 C57 109.5(3) . .
C58 N2 C57 109.2(3) . .
C56 N2 C55 109.1(3) . .
C58 N2 C55 110.0(3) . .
C57 N2 C55 109.6(3) . .
N2 C55 H55A 109.5 . .
N2 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N2 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N2 C56 H56A 109.5 . .
N2 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N2 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N2 C57 H57A 109.5 . .
N2 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N2 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N2 C58 H58A 109.5 . .
N2 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N2 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C62 N3 C60 110.5(5) . .
C62 N3 C59 109.1(4) . .
C60 N3 C59 109.5(4) . .
C62 N3 C61 108.1(5) . .
C60 N3 C61 110.0(5) . .
C59 N3 C61 109.5(4) . .
N3 C59 H59A 109.5 . .
N3 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N3 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N3 C60 H60A 109.5 . .
N3 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N3 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N3 C61 H61A 109.5 . .
N3 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N3 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N3 C62 H62A 109.5 . .
N3 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N3 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C66 N4 C65 112.7(4) . .
C66 N4 C63 110.0(4) . .
C65 N4 C63 110.9(4) . .
C66 N4 C64 107.4(5) . .
C65 N4 C64 107.7(5) . .
C63 N4 C64 108.0(4) . .
N4 C63 H63A 109.5 . .
N4 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N4 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N4 C64 H64A 109.5 . .
N4 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N4 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N4 C65 H65A 109.5 . .
N4 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N4 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N4 C66 H66A 109.5 . .
N4 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N4 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C67 N5 C68 114.0(7) . .
C67 N5 C70 111.3(7) . .
C68 N5 C70 109.3(5) . .
C67 N5 C69 107.4(5) . .
C68 N5 C69 111.0(5) . .
C70 N5 C69 103.5(5) . .
N5 C67 H67A 109.5 . .
N5 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
N5 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N5 C68 H68A 109.5 . .
N5 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N5 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N5 C69 H69A 109.5 . .
N5 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N5 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N5 C70 H70A 109.5 . .
N5 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N5 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O9 2.017(2) .
Ni1 O3 2.030(2) .
Ni1 O1 2.045(2) .
Ni1 O14 2.089(2) 2_565
Ni1 O2 2.105(2) .
Ni1 O14 2.109(2) .
Ni1 Ni2 2.9364(6) .
Ni2 O1 2.011(2) .
Ni2 O18 2.032(2) .
Ni2 O7 2.048(3) .
Ni2 O22 2.087(2) 2_565
Ni2 O15 2.108(2) .
Ni2 O2 2.143(2) .
Ni2 Ni3 2.8762(7) .
Ni3 O5 1.979(2) .
Ni3 O15 1.984(2) .
Ni3 O20 1.994(2) .
Ni3 O1W 2.029(3) .
Ni3 O2 2.060(2) .
Ni4 O16 2.004(2) .
Ni4 O9 2.020(2) .
Ni4 O10 2.032(2) .
Ni4 O1 2.033(2) .
Ni4 O15 2.113(2) .
Ni4 O12 2.116(2) .
O1 H1 0.8669 .
O1W H1WA 0.9581 .
O1W H1WB 0.8791 .
O2 C1 1.436(4) .
O3 C4 1.279(4) .
O4 C4 1.252(4) .
O5 C2 1.273(4) .
O6 C2 1.240(4) .
O7 C6 1.279(4) .
O8 C6 1.246(4) .
O9 C7 1.414(4) .
O10 C8 1.267(4) .
O11 C8 1.249(4) .
O12 C10 1.255(4) .
O13 C10 1.259(4) .
O14 C12 1.281(4) .
O14 Ni1 2.089(2) 2_565
O15 C13 1.432(4) .
O16 C14 1.262(4) .
O17 C14 1.252(4) .
O18 C16 1.274(4) .
O19 C16 1.255(5) .
O20 C18 1.263(4) .
O21 C18 1.255(4) .
O22 C12 1.258(4) .
O22 Ni2 2.087(2) 2_565
C1 C5 1.539(5) .
C1 C3 1.545(4) .
C1 C2 1.560(5) .
C3 C4 1.498(5) .
C3 H3A 0.96(4) .
C3 H3B 0.91(4) .
C5 C6 1.510(5) .
C5 H5A 0.98(4) .
C5 H5B 1.02(4) .
C7 C9 1.542(4) .
C7 C11 1.542(4) .
C7 C8 1.555(4) .
C9 C10 1.547(4) .
C9 H9A 1.04(4) .
C9 H9B 0.88(5) .
C11 C12 1.521(4) .
C11 H11A 0.96(5) .
C11 H11B 1.01(4) .
C13 C15 1.532(5) .
C13 C17 1.542(5) .
C13 C14 1.554(4) .
C15 C16 1.528(5) .
C15 H15A 0.96(4) .
C15 H15B 0.97(4) .
C17 C18 1.525(5) .
C17 H17A 0.93(5) .
C17 H17B 0.95(5) .
N1 C52 1.397(9) .
N1 C51 1.442(9) .
N1 C53 1.465(13) .
N1 C54 1.475(6) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
N2 C56 1.486(5) .
N2 C58 1.487(6) .
N2 C57 1.490(5) .
N2 C55 1.500(5) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
N3 C62 1.462(7) .
N3 C60 1.467(6) .
N3 C59 1.491(5) .
N3 C61 1.492(6) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
N4 C66 1.480(5) .
N4 C65 1.480(6) .
N4 C63 1.489(6) .
N4 C64 1.507(7) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
N5 C67 1.420(7) .
N5 C68 1.457(8) .
N5 C70 1.516(8) .
N5 C69 1.532(6) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
O46A O46B 0.99(5) .
O52A O52B 0.896(12) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.87 2.42 3.188(3) 148.1 2_565
O1W H1WA O46B 0.96 1.95 2.837(17) 152.1 .
O1W H1WB O9 0.88 1.69 2.551(3) 165.7 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O9 Ni1 Ni2 O1 -69.15(10) . .
O3 Ni1 Ni2 O1 -178.19(12) . .
O14 Ni1 Ni2 O1 94.03(10) 2_565 .
O2 Ni1 Ni2 O1 -157.62(12) . .
O14 Ni1 Ni2 O1 24.83(12) . .
O9 Ni1 Ni2 O18 -77.24(14) . .
O3 Ni1 Ni2 O18 173.72(15) . .
O1 Ni1 Ni2 O18 -8.09(14) . .
O14 Ni1 Ni2 O18 85.93(13) 2_565 .
O2 Ni1 Ni2 O18 -165.71(14) . .
O14 Ni1 Ni2 O18 16.74(15) . .
O9 Ni1 Ni2 O7 99.84(12) . .
O3 Ni1 Ni2 O7 -9.20(14) . .
O1 Ni1 Ni2 O7 168.99(13) . .
O14 Ni1 Ni2 O7 -96.98(12) 2_565 .
O2 Ni1 Ni2 O7 11.37(13) . .
O14 Ni1 Ni2 O7 -166.18(13) . .
O9 Ni1 Ni2 O22 -163.42(9) . 2_565
O3 Ni1 Ni2 O22 87.53(11) . 2_565
O1 Ni1 Ni2 O22 -94.28(11) . 2_565
O14 Ni1 Ni2 O22 -0.25(9) 2_565 2_565
O2 Ni1 Ni2 O22 108.10(10) . 2_565
O14 Ni1 Ni2 O22 -69.45(11) . 2_565
O9 Ni1 Ni2 O15 7.67(8) . .
O3 Ni1 Ni2 O15 -101.37(11) . .
O1 Ni1 Ni2 O15 76.82(10) . .
O14 Ni1 Ni2 O15 170.85(8) 2_565 .
O2 Ni1 Ni2 O15 -80.80(10) . .
O14 Ni1 Ni2 O15 101.65(10) . .
O9 Ni1 Ni2 O2 88.47(10) . .
O3 Ni1 Ni2 O2 -20.57(12) . .
O1 Ni1 Ni2 O2 157.62(12) . .
O14 Ni1 Ni2 O2 -108.35(10) 2_565 .
O14 Ni1 Ni2 O2 -177.55(11) . .
O9 Ni1 Ni2 Ni3 50.59(6) . .
O3 Ni1 Ni2 Ni3 -58.45(9) . .
O1 Ni1 Ni2 Ni3 119.74(8) . .
O14 Ni1 Ni2 Ni3 -146.24(6) 2_565 .
O2 Ni1 Ni2 Ni3 -37.88(8) . .
O14 Ni1 Ni2 Ni3 144.57(9) . .
O1 Ni2 Ni3 O5 123.46(10) . .
O18 Ni2 Ni3 O5 -125.86(12) . .
O7 Ni2 Ni3 O5 -53.71(11) . .
O22 Ni2 Ni3 O5 24.47(14) 2_565 .
O15 Ni2 Ni3 O5 -175.06(12) . .
O2 Ni2 Ni3 O5 47.54(12) . .
Ni1 Ni2 Ni3 O5 85.53(9) . .
O1 Ni2 Ni3 O15 -61.48(11) . .
O18 Ni2 Ni3 O15 49.21(12) . .
O7 Ni2 Ni3 O15 121.36(12) . .
O22 Ni2 Ni3 O15 -160.47(14) 2_565 .
O2 Ni2 Ni3 O15 -137.39(13) . .
Ni1 Ni2 Ni3 O15 -99.41(9) . .
O1 Ni2 Ni3 O20 -120.73(11) . .
O18 Ni2 Ni3 O20 -10.05(13) . .
O7 Ni2 Ni3 O20 62.11(12) . .
O22 Ni2 Ni3 O20 140.28(14) 2_565 .
O15 Ni2 Ni3 O20 -59.25(13) . .
O2 Ni2 Ni3 O20 163.36(13) . .
Ni1 Ni2 Ni3 O20 -158.66(9) . .
O1 Ni2 Ni3 O1W 8.61(10) . .
O18 Ni2 Ni3 O1W 119.29(11) . .
O7 Ni2 Ni3 O1W -168.56(11) . .
O22 Ni2 Ni3 O1W -90.38(13) 2_565 .
O15 Ni2 Ni3 O1W 70.09(12) . .
O2 Ni2 Ni3 O1W -67.30(11) . .
Ni1 Ni2 Ni3 O1W -29.32(8) . .
O1 Ni2 Ni3 O2 75.92(10) . .
O18 Ni2 Ni3 O2 -173.40(12) . .
O7 Ni2 Ni3 O2 -101.25(11) . .
O22 Ni2 Ni3 O2 -23.08(13) 2_565 .
O15 Ni2 Ni3 O2 137.39(13) . .
Ni1 Ni2 Ni3 O2 37.98(8) . .
O18 Ni2 O1 Ni4 -87.13(10) . .
O7 Ni2 O1 Ni4 50.5(5) . .
O22 Ni2 O1 Ni4 179.00(10) 2_565 .
O15 Ni2 O1 Ni4 -0.33(8) . .
O2 Ni2 O1 Ni4 81.69(9) . .
Ni3 Ni2 O1 Ni4 37.77(8) . .
Ni1 Ni2 O1 Ni4 97.53(11) . .
O18 Ni2 O1 Ni1 175.33(8) . .
O7 Ni2 O1 Ni1 -47.1(5) . .
O22 Ni2 O1 Ni1 81.47(9) 2_565 .
O15 Ni2 O1 Ni1 -97.86(9) . .
O2 Ni2 O1 Ni1 -15.84(8) . .
Ni3 Ni2 O1 Ni1 -59.77(7) . .
O16 Ni4 O1 Ni2 78.14(10) . .
O9 Ni4 O1 Ni2 -101.01(10) . .
O10 Ni4 O1 Ni2 174.92(10) . .
O15 Ni4 O1 Ni2 0.33(8) . .
O12 Ni4 O1 Ni2 -92.9(4) . .
O16 Ni4 O1 Ni1 172.70(9) . .
O9 Ni4 O1 Ni1 -6.44(9) . .
O10 Ni4 O1 Ni1 -90.51(9) . .
O15 Ni4 O1 Ni1 94.89(9) . .
O12 Ni4 O1 Ni1 1.6(5) . .
O9 Ni1 O1 Ni2 111.09(9) . .
O3 Ni1 O1 Ni2 28.0(19) . .
O14 Ni1 O1 Ni2 -79.44(9) 2_565 .
O2 Ni1 O1 Ni2 16.13(8) . .
O14 Ni1 O1 Ni2 -163.38(8) . .
O9 Ni1 O1 Ni4 6.46(9) . .
O3 Ni1 O1 Ni4 -76.6(19) . .
O14 Ni1 O1 Ni4 175.93(9) 2_565 .
O2 Ni1 O1 Ni4 -88.50(9) . .
O14 Ni1 O1 Ni4 91.99(9) . .
Ni2 Ni1 O1 Ni4 -104.63(10) . .
O5 Ni3 O2 C1 -16.7(2) . .
O15 Ni3 O2 C1 152.6(2) . .
O20 Ni3 O2 C1 59.1(4) . .
O1W Ni3 O2 C1 -109.3(2) . .
Ni2 Ni3 O2 C1 122.8(2) . .
O5 Ni3 O2 Ni1 135.84(14) . .
O15 Ni3 O2 Ni1 -54.83(13) . .
O20 Ni3 O2 Ni1 -148.4(3) . .
O1W Ni3 O2 Ni1 43.25(13) . .
Ni2 Ni3 O2 Ni1 -84.63(11) . .
O5 Ni3 O2 Ni2 -139.54(10) . .
O15 Ni3 O2 Ni2 29.79(9) . .
O20 Ni3 O2 Ni2 -63.7(3) . .
O1W Ni3 O2 Ni2 127.88(8) . .
O9 Ni1 O2 C1 135.9(2) . .
O3 Ni1 O2 C1 38.5(2) . .
O1 Ni1 O2 C1 -142.1(2) . .
O14 Ni1 O2 C1 -57.7(2) 2_565 .
O14 Ni1 O2 C1 31.9(12) . .
Ni2 Ni1 O2 C1 -127.0(3) . .
O9 Ni1 O2 Ni3 -13.13(13) . .
O3 Ni1 O2 Ni3 -110.51(13) . .
O1 Ni1 O2 Ni3 68.93(12) . .
O14 Ni1 O2 Ni3 153.31(12) 2_565 .
O14 Ni1 O2 Ni3 -117.1(10) . .
Ni2 Ni1 O2 Ni3 84.03(11) . .
O9 Ni1 O2 Ni2 -97.16(8) . .
O3 Ni1 O2 Ni2 165.46(9) . .
O1 Ni1 O2 Ni2 -15.10(8) . .
O14 Ni1 O2 Ni2 69.28(8) 2_565 .
O14 Ni1 O2 Ni2 158.8(10) . .
O1 Ni2 O2 C1 142.4(2) . .
O18 Ni2 O2 C1 -86.9(4) . .
O7 Ni2 O2 C1 -43.8(2) . .
O22 Ni2 O2 C1 55.4(2) 2_565 .
O15 Ni2 O2 C1 -138.2(2) . .
Ni3 Ni2 O2 C1 -110.1(2) . .
Ni1 Ni2 O2 C1 127.0(2) . .
O1 Ni2 O2 Ni3 -107.49(8) . .
O18 Ni2 O2 Ni3 23.2(4) . .
O7 Ni2 O2 Ni3 66.27(10) . .
O22 Ni2 O2 Ni3 165.51(8) 2_565 .
O15 Ni2 O2 Ni3 -28.15(8) . .
Ni1 Ni2 O2 Ni3 -122.86(10) . .
O1 Ni2 O2 Ni1 15.37(8) . .
O18 Ni2 O2 Ni1 146.1(4) . .
O7 Ni2 O2 Ni1 -170.87(10) . .
O22 Ni2 O2 Ni1 -71.63(9) 2_565 .
O15 Ni2 O2 Ni1 94.71(8) . .
Ni3 Ni2 O2 Ni1 122.86(10) . .
O9 Ni1 O3 C4 -112.8(2) . .
O1 Ni1 O3 C4 -30(2) . .
O14 Ni1 O3 C4 77.1(2) 2_565 .
O2 Ni1 O3 C4 -18.2(2) . .
O14 Ni1 O3 C4 161.3(2) . .
Ni2 Ni1 O3 C4 -3.3(3) . .
O15 Ni3 O5 C2 -41.4(5) . .
O20 Ni3 O5 C2 -158.2(3) . .
O1W Ni3 O5 C2 102.7(3) . .
O2 Ni3 O5 C2 6.8(3) . .
Ni2 Ni3 O5 C2 -26.7(3) . .
O1 Ni2 O7 C6 79.0(6) . .
O18 Ni2 O7 C6 -142.4(3) . .
O22 Ni2 O7 C6 -48.5(3) 2_565 .
O15 Ni2 O7 C6 128.6(3) . .
O2 Ni2 O7 C6 47.5(3) . .
Ni3 Ni2 O7 C6 92.5(3) . .
Ni1 Ni2 O7 C6 39.3(4) . .
O3 Ni1 O9 C7 -75.3(2) . .
O1 Ni1 O9 C7 107.4(2) . .
O14 Ni1 O9 C7 68.5(4) 2_565 .
O2 Ni1 O9 C7 -165.4(2) . .
O14 Ni1 O9 C7 10.1(2) . .
Ni2 Ni1 O9 C7 147.6(2) . .
O3 Ni1 O9 Ni4 170.73(9) . .
O1 Ni1 O9 Ni4 -6.52(9) . .
O14 Ni1 O9 Ni4 -45.5(3) 2_565 .
O2 Ni1 O9 Ni4 80.63(9) . .
O14 Ni1 O9 Ni4 -103.84(9) . .
Ni2 Ni1 O9 Ni4 33.64(8) . .
O16 Ni4 O9 C7 74.4(16) . .
O10 Ni4 O9 C7 -25.95(17) . .
O1 Ni4 O9 C7 -119.69(17) . .
O15 Ni4 O9 C7 163.37(16) . .
O12 Ni4 O9 C7 62.13(17) . .
O16 Ni4 O9 Ni1 -159.4(15) . .
O10 Ni4 O9 Ni1 100.29(10) . .
O1 Ni4 O9 Ni1 6.55(9) . .
O15 Ni4 O9 Ni1 -70.39(10) . .
O12 Ni4 O9 Ni1 -171.63(10) . .
O16 Ni4 O10 C8 -159.6(2) . .
O9 Ni4 O10 C8 17.0(2) . .
O1 Ni4 O10 C8 99.2(2) . .
O15 Ni4 O10 C8 131.0(4) . .
O12 Ni4 O10 C8 -67.9(2) . .
O16 Ni4 O12 C10 160.7(3) . .
O9 Ni4 O12 C10 -20.0(3) . .
O10 Ni4 O12 C10 64.7(3) . .
O1 Ni4 O12 C10 -28.0(6) . .
O15 Ni4 O12 C10 -118.6(3) . .
O9 Ni1 O14 C12 -54.9(2) . .
O3 Ni1 O14 C12 42.8(2) . .
O1 Ni1 O14 C12 -136.6(2) . .
O14 Ni1 O14 C12 139.5(2) 2_565 .
O2 Ni1 O14 C12 49.5(11) . .
Ni2 Ni1 O14 C12 -153.44(17) . .
O9 Ni1 O14 Ni1 165.69(9) . 2_565
O3 Ni1 O14 Ni1 -96.63(9) . 2_565
O1 Ni1 O14 Ni1 83.91(9) . 2_565
O14 Ni1 O14 Ni1 0.0 2_565 2_565
O2 Ni1 O14 Ni1 -90.0(11) . 2_565
Ni2 Ni1 O14 Ni1 67.10(10) . 2_565
O5 Ni3 O15 C13 -104.5(4) . .
O20 Ni3 O15 C13 12.2(2) . .
O1W Ni3 O15 C13 111.8(2) . .
O2 Ni3 O15 C13 -152.4(2) . .
Ni2 Ni3 O15 C13 -122.2(3) . .
O5 Ni3 O15 Ni2 17.7(4) . .
O20 Ni3 O15 Ni2 134.35(10) . .
O1W Ni3 O15 Ni2 -126.06(9) . .
O2 Ni3 O15 Ni2 -30.27(9) . .
O5 Ni3 O15 Ni4 116.6(4) . .
O20 Ni3 O15 Ni4 -126.76(13) . .
O1W Ni3 O15 Ni4 -27.17(12) . .
O2 Ni3 O15 Ni4 68.62(12) . .
Ni2 Ni3 O15 Ni4 98.89(11) . .
O1 Ni2 O15 C13 -117.3(2) . .
O18 Ni2 O15 C13 -15.2(2) . .
O7 Ni2 O15 C13 72.0(2) . .
O22 Ni2 O15 C13 -120.1(4) 2_565 .
O2 Ni2 O15 C13 153.5(2) . .
Ni3 Ni2 O15 C13 124.3(2) . .
Ni1 Ni2 O15 C13 -160.9(2) . .
O1 Ni2 O15 Ni3 118.47(9) . .
O18 Ni2 O15 Ni3 -139.46(10) . .
O7 Ni2 O15 Ni3 -52.25(10) . .
O22 Ni2 O15 Ni3 115.6(3) 2_565 .
O2 Ni2 O15 Ni3 29.27(8) . .
Ni1 Ni2 O15 Ni3 74.87(7) . .
O1 Ni2 O15 Ni4 0.31(8) . .
O18 Ni2 O15 Ni4 102.38(10) . .
O7 Ni2 O15 Ni4 -170.41(10) . .
O22 Ni2 O15 Ni4 -2.5(4) 2_565 .
O2 Ni2 O15 Ni4 -88.89(9) . .
Ni3 Ni2 O15 Ni4 -118.16(11) . .
Ni1 Ni2 O15 Ni4 -43.29(6) . .
O16 Ni4 O15 C13 19.99(19) . .
O9 Ni4 O15 C13 -156.53(19) . .
O10 Ni4 O15 C13 90.7(5) . .
O1 Ni4 O15 C13 123.2(2) . .
O12 Ni4 O15 C13 -70.0(2) . .
O16 Ni4 O15 Ni3 162.91(12) . .
O9 Ni4 O15 Ni3 -13.60(12) . .
O10 Ni4 O15 Ni3 -126.4(4) . .
O1 Ni4 O15 Ni3 -93.86(11) . .
O12 Ni4 O15 Ni3 72.92(12) . .
O16 Ni4 O15 Ni2 -103.54(10) . .
O9 Ni4 O15 Ni2 79.94(9) . .
O10 Ni4 O15 Ni2 -32.8(5) . .
O1 Ni4 O15 Ni2 -0.31(8) . .
O12 Ni4 O15 Ni2 166.47(8) . .
O9 Ni4 O16 C14 80.4(16) . .
O10 Ni4 O16 C14 -179.6(2) . .
O1 Ni4 O16 C14 -85.4(2) . .
O15 Ni4 O16 C14 -9.1(2) . .
O12 Ni4 O16 C14 92.7(2) . .
O1 Ni2 O18 C16 132.0(3) . .
O7 Ni2 O18 C16 -39.9(3) . .
O22 Ni2 O18 C16 -139.8(3) 2_565 .
O15 Ni2 O18 C16 53.3(3) . .
O2 Ni2 O18 C16 2.7(6) . .
Ni3 Ni2 O18 C16 21.8(3) . .
Ni1 Ni2 O18 C16 137.8(2) . .
O5 Ni3 O20 C18 -170.4(3) . .
O15 Ni3 O20 C18 22.4(3) . .
O1W Ni3 O20 C18 -76.7(3) . .
O2 Ni3 O20 C18 115.0(4) . .
Ni2 Ni3 O20 C18 61.6(3) . .
Ni3 O2 C1 C5 -94.2(3) . .
Ni1 O2 C1 C5 113.2(3) . .
Ni2 O2 C1 C5 3.7(3) . .
Ni3 O2 C1 C3 144.3(2) . .
Ni1 O2 C1 C3 -8.3(4) . .
Ni2 O2 C1 C3 -117.8(3) . .
Ni3 O2 C1 C2 22.2(3) . .
Ni1 O2 C1 C2 -130.5(2) . .
Ni2 O2 C1 C2 120.0(2) . .
Ni3 O5 C2 O6 179.5(3) . .
Ni3 O5 C2 C1 4.4(4) . .
O2 C1 C2 O6 166.0(3) . .
C5 C1 C2 O6 -73.2(4) . .
C3 C1 C2 O6 42.8(5) . .
O2 C1 C2 O5 -18.7(4) . .
C5 C1 C2 O5 102.1(3) . .
C3 C1 C2 O5 -142.0(3) . .
O2 C1 C3 C4 -51.0(4) . .
C5 C1 C3 C4 -174.6(3) . .
C2 C1 C3 C4 71.7(4) . .
Ni1 O3 C4 O4 148.7(3) . .
Ni1 O3 C4 C3 -31.2(4) . .
C1 C3 C4 O4 -101.3(4) . .
C1 C3 C4 O3 78.6(4) . .
O2 C1 C5 C6 55.6(4) . .
C3 C1 C5 C6 178.9(3) . .
C2 C1 C5 C6 -64.2(3) . .
Ni2 O7 C6 O8 171.5(3) . .
Ni2 O7 C6 C5 -7.3(5) . .
C1 C5 C6 O8 123.8(4) . .
C1 C5 C6 O7 -57.4(5) . .
Ni1 O9 C7 C9 162.38(19) . .
Ni4 O9 C7 C9 -87.6(2) . .
Ni1 O9 C7 C11 41.2(3) . .
Ni4 O9 C7 C11 151.1(2) . .
Ni1 O9 C7 C8 -79.9(3) . .
Ni4 O9 C7 C8 30.1(2) . .
Ni4 O10 C8 O11 174.1(2) . .
Ni4 O10 C8 C7 -4.0(3) . .
O9 C7 C8 O11 163.0(3) . .
C9 C7 C8 O11 -79.1(3) . .
C11 C7 C8 O11 40.3(4) . .
O9 C7 C8 O10 -18.8(4) . .
C9 C7 C8 O10 99.2(3) . .
C11 C7 C8 O10 -141.5(3) . .
O9 C7 C9 C10 55.0(4) . .
C11 C7 C9 C10 176.2(3) . .
C8 C7 C9 C10 -66.3(4) . .
Ni4 O12 C10 O13 175.7(2) . .
Ni4 O12 C10 C9 -4.2(5) . .
C7 C9 C10 O12 -5.9(5) . .
C7 C9 C10 O13 174.2(3) . .
O9 C7 C11 C12 -70.7(3) . .
C9 C7 C11 C12 170.1(3) . .
C8 C7 C11 C12 53.1(4) . .
Ni2 O22 C12 O14 15.7(4) 2_565 .
Ni2 O22 C12 C11 -165.0(2) 2_565 .
Ni1 O14 C12 O22 -15.9(4) 2_565 .
Ni1 O14 C12 O22 -140.4(3) . .
Ni1 O14 C12 C11 164.9(2) 2_565 .
Ni1 O14 C12 C11 40.4(3) . .
C7 C11 C12 O22 -153.6(3) . .
C7 C11 C12 O14 25.7(4) . .
Ni3 O15 C13 C15 72.0(3) . .
Ni2 O15 C13 C15 -34.9(3) . .
Ni4 O15 C13 C15 -146.1(2) . .
Ni3 O15 C13 C17 -51.6(3) . .
Ni2 O15 C13 C17 -158.5(2) . .
Ni4 O15 C13 C17 90.4(3) . .
Ni3 O15 C13 C14 -167.59(19) . .
Ni2 O15 C13 C14 85.5(3) . .
Ni4 O15 C13 C14 -25.7(3) . .
Ni4 O16 C14 O17 177.3(3) . .
Ni4 O16 C14 C13 -3.4(4) . .
O15 C13 C14 O17 -160.3(3) . .
C15 C13 C14 O17 -37.6(4) . .
C17 C13 C14 O17 82.4(4) . .
O15 C13 C14 O16 20.4(4) . .
C15 C13 C14 O16 143.1(3) . .
C17 C13 C14 O16 -96.9(3) . .
O15 C13 C15 C16 69.9(3) . .
C17 C13 C15 C16 -167.9(3) . .
C14 C13 C15 C16 -50.7(3) . .
Ni2 O18 C16 O19 145.8(3) . .
Ni2 O18 C16 C15 -35.0(4) . .
C13 C15 C16 O19 147.6(3) . .
C13 C15 C16 O18 -31.6(4) . .
O15 C13 C17 C18 68.6(4) . .
C15 C13 C17 C18 -55.6(4) . .
C14 C13 C17 C18 -173.9(3) . .
Ni3 O20 C18 O21 167.1(3) . .
Ni3 O20 C18 C17 -11.8(5) . .
C13 C17 C18 O21 145.0(4) . .
C13 C17 C18 O20 -36.1(5) . .
