#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208683.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_7208683
loop_
_publ_author_name
'Nowicka, Beata'
'Stadnicka, Katarzyna'
'Nitek, Wojciech'
'Rams, Michał'
'Sieklucka, Barbara'
_publ_section_title
;
 Geometrical isomerism in pentadecanuclear high-spin Ni9W6 clusters with
 symmetrical bidentate ligands detected
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6559
_journal_paper_doi               10.1039/c2ce25537e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C134.4 H114.8 N64 Ni9 O19 W6'
_chemical_formula_weight         4561.99
_chemical_name_common            (Ni(Ni(bpy)(solv))8(W(CN)8)6).11H2O
_chemical_name_systematic
;
{Ni[Ni(bpy)(solv)]8[W(CN)8]6}.11H2O
;
_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                84.222(3)
_cell_angle_beta                 85.211(4)
_cell_angle_gamma                87.182(3)
_cell_formula_units_Z            2
_cell_length_a                   18.4747(11)
_cell_length_b                   18.5055(12)
_cell_length_c                   27.732(2)
_cell_measurement_reflns_used    13041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      0.998
_cell_volume                     9392.1(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (ALTOMARE et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.656
_diffrn_measured_fraction_theta_max 0.656
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ο scans to fill Ewald sphere'
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28440
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    4.604
_exptl_absorpt_correction_T_max  0.3388
_exptl_absorpt_correction_T_min  0.2603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         7.337
_refine_diff_density_min         -3.005
_refine_diff_density_rms         0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         22957
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0728P)²+1121.0753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.3040
_reflns_number_gt                17992
_reflns_number_total             22957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25537e.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C134.40 H114.80 N64 Ni9 O19 W6'
_cod_database_code               7208683
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
W1 W 0.10175(6) 0.26555(6) -0.01864(4) 0.0235(3) Uani 1 1 d .
C11 C 0.0207(14) 0.2550(14) -0.0679(8) 0.021(5) Uiso 1 1 d .
N11 N -0.0243(12) 0.2475(12) -0.0940(7) 0.027(5) Uiso 1 1 d .
C12 C 0.0711(15) 0.1530(15) -0.0110(9) 0.026(6) Uiso 1 1 d .
N12 N 0.0485(12) 0.0957(12) -0.0064(7) 0.021(5) Uiso 1 1 d .
C13 C 0.0003(15) 0.2631(15) 0.0283(9) 0.025(6) Uiso 1 1 d .
N13 N -0.0476(13) 0.2622(13) 0.0550(8) 0.029(5) Uiso 1 1 d .
C14 C 0.0944(17) 0.3532(17) 0.0276(10) 0.035(7) Uiso 1 1 d .
N14 N 0.0919(16) 0.4012(16) 0.0503(10) 0.050(7) Uiso 1 1 d .
C15 C 0.1522(14) 0.2084(14) 0.0431(9) 0.022(6) Uiso 1 1 d .
N15 N 0.1821(13) 0.1773(13) 0.0741(8) 0.032(6) Uiso 1 1 d .
C16 C 0.1702(14) 0.2113(14) -0.0728(9) 0.023(6) Uiso 1 1 d .
N16 N 0.2017(13) 0.1794(13) -0.1003(8) 0.031(5) Uiso 1 1 d .
C17 C 0.1006(17) 0.3626(17) -0.0708(10) 0.034(7) Uiso 1 1 d .
N17 N 0.0978(14) 0.4117(14) -0.0989(9) 0.038(6) Uiso 1 1 d .
C18 C 0.2100(18) 0.3047(17) -0.0204(10) 0.036(7) Uiso 1 1 d .
N18 N 0.2642(15) 0.3292(15) -0.0204(9) 0.042(6) Uiso 1 1 d .
W2 W 0.22956(6) 0.46256(7) 0.57528(4) 0.0298(3) Uani 1 1 d .
C21 C 0.2928(15) 0.4518(15) 0.6358(9) 0.025(6) Uiso 1 1 d .
N21 N 0.3290(13) 0.4484(13) 0.6696(8) 0.034(6) Uiso 1 1 d .
C22 C 0.2409(17) 0.5753(17) 0.5596(10) 0.035(7) Uiso 1 1 d .
N22 N 0.2494(14) 0.6388(14) 0.5505(8) 0.037(6) Uiso 1 1 d .
C23 C 0.2850(16) 0.3580(16) 0.5647(10) 0.031(6) Uiso 1 1 d .
N23 N 0.3118(14) 0.3020(14) 0.5590(9) 0.037(6) Uiso 1 1 d .
C24 C 0.1240(18) 0.5066(18) 0.5527(11) 0.042(8) Uiso 1 1 d .
N24 N 0.0687(17) 0.5289(17) 0.5406(11) 0.057(8) Uiso 1 1 d .
C25 C 0.1635(19) 0.5053(19) 0.6363(12) 0.046(8) Uiso 1 1 d .
N25 N 0.135(2) 0.527(2) 0.6682(13) 0.078(10) Uiso 1 1 d .
C26 C 0.3391(16) 0.4826(15) 0.5466(9) 0.027(6) Uiso 1 1 d .
N26 N 0.3947(13) 0.4914(12) 0.5286(7) 0.026(5) Uiso 1 1 d .
C27 C 0.2314(16) 0.4549(16) 0.4990(9) 0.029(6) Uiso 1 1 d .
N27 N 0.2328(13) 0.4570(13) 0.4562(8) 0.030(5) Uiso 1 1 d .
C28 C 0.158(2) 0.378(2) 0.6067(13) 0.054(9) Uiso 1 1 d .
N28 N 0.126(2) 0.326(3) 0.6230(15) 0.100(13) Uiso 1 1 d .
W3 W 0.27118(6) -0.10877(7) 0.00759(4) 0.0293(3) Uani 1 1 d .
C31 C 0.366(2) -0.114(2) -0.0411(12) 0.048(9) Uiso 1 1 d .
N31 N 0.419(2) -0.114(2) -0.0664(15) 0.098(13) Uiso 1 1 d .
C32 C 0.2647(18) -0.0165(18) -0.0487(11) 0.040(8) Uiso 1 1 d .
N32 N 0.2603(13) 0.0252(13) -0.0804(8) 0.032(6) Uiso 1 1 d .
C33 C 0.2576(17) -0.0149(17) 0.0514(10) 0.035(7) Uiso 1 1 d .
N33 N 0.2498(13) 0.0269(14) 0.0754(8) 0.033(6) Uiso 1 1 d .
C34 C 0.1571(14) -0.0715(14) 0.0066(9) 0.023(6) Uiso 1 1 d .
N34 N 0.0986(13) -0.0529(13) 0.0046(8) 0.029(5) Uiso 1 1 d .
C35 C 0.3550(17) -0.1145(17) 0.0578(10) 0.036(7) Uiso 1 1 d .
N35 N 0.3966(18) -0.1196(18) 0.0883(11) 0.063(9) Uiso 1 1 d .
C36 C 0.2243(15) -0.1641(15) -0.0435(9) 0.024(6) Uiso 1 1 d .
N36 N 0.1936(14) -0.1999(14) -0.0676(8) 0.036(6) Uiso 1 1 d .
C37 C 0.2080(19) -0.1660(19) 0.0695(12) 0.046(8) Uiso 1 1 d .
N37 N 0.1745(14) -0.1942(14) 0.0988(9) 0.038(6) Uiso 1 1 d .
C38 C 0.312(2) -0.220(2) 0.0169(12) 0.049(9) Uiso 1 1 d .
N38 N 0.330(2) -0.279(2) 0.0189(15) 0.095(13) Uiso 1 1 d .
W4 W 0.59156(6) 0.30333(6) 0.63839(4) 0.0270(3) Uani 1 1 d .
C41 C 0.5205(17) 0.3819(17) 0.6737(10) 0.038(7) Uiso 1 1 d .
N41 N 0.4820(14) 0.4211(14) 0.6920(8) 0.034(6) Uiso 1 1 d .
C42 C 0.5521(14) 0.3808(15) 0.5832(9) 0.023(6) Uiso 1 1 d .
N42 N 0.5316(12) 0.4230(12) 0.5534(7) 0.022(5) Uiso 1 1 d .
C43 C 0.4906(15) 0.2628(15) 0.6170(9) 0.026(6) Uiso 1 1 d .
N43 N 0.4416(13) 0.2410(13) 0.6001(8) 0.030(5) Uiso 1 1 d .
C44 C 0.5632(17) 0.2575(17) 0.7099(10) 0.038(7) Uiso 1 1 d .
N44 N 0.5422(15) 0.2279(15) 0.7496(9) 0.045(7) Uiso 1 1 d .
C45 C 0.6554(16) 0.3980(16) 0.6298(9) 0.029(6) Uiso 1 1 d .
N45 N 0.6878(14) 0.4500(14) 0.6231(8) 0.034(6) Uiso 1 1 d .
C46 C 0.6092(18) 0.1847(19) 0.6378(11) 0.042(8) Uiso 1 1 d .
N46 N 0.6127(18) 0.1252(18) 0.6365(11) 0.061(8) Uiso 1 1 d .
C47 C 0.6528(17) 0.2820(17) 0.5699(11) 0.039(7) Uiso 1 1 d .
N47 N 0.6819(13) 0.2723(13) 0.5334(8) 0.033(6) Uiso 1 1 d .
C48 C 0.6964(18) 0.2729(18) 0.6639(11) 0.040(8) Uiso 1 1 d .
N48 N 0.7545(19) 0.2554(18) 0.6757(11) 0.064(9) Uiso 1 1 d .
W5 W 0.02665(6) -0.00753(6) -0.19234(4) 0.0276(3) Uani 1 1 d .
C51 C -0.0773(16) -0.0437(16) -0.1648(9) 0.030(6) Uiso 1 1 d .
N51 N -0.1341(14) -0.0649(13) -0.1514(8) 0.034(6) Uiso 1 1 d .
C52 C -0.0156(18) -0.0600(18) -0.2435(11) 0.040(8) Uiso 1 1 d .
N52 N -0.0421(18) -0.0982(18) -0.2724(11) 0.065(9) Uiso 1 1 d .
C53 C 0.0646(14) -0.1140(15) -0.1592(9) 0.023(6) Uiso 1 1 d .
N53 N 0.0906(14) -0.1629(14) -0.1411(9) 0.039(6) Uiso 1 1 d .
C54 C 0.1176(16) -0.0489(16) -0.2378(9) 0.029(6) Uiso 1 1 d .
N54 N 0.1715(16) -0.0673(16) -0.2594(10) 0.052(7) Uiso 1 1 d .
C55 C 0.1229(15) 0.0461(15) -0.1744(9) 0.027(6) Uiso 1 1 d .
N55 N 0.1734(14) 0.0696(13) -0.1653(8) 0.033(6) Uiso 1 1 d .
C56 C 0.0347(16) 0.0665(16) -0.2554(9) 0.029(6) Uiso 1 1 d .
N56 N 0.0349(17) 0.1055(17) -0.2902(10) 0.055(8) Uiso 1 1 d .
C57 C -0.0283(15) 0.0953(15) -0.1767(9) 0.026(6) Uiso 1 1 d .
N57 N -0.0529(14) 0.1505(14) -0.1681(9) 0.039(6) Uiso 1 1 d .
C58 C 0.0182(13) -0.0052(13) -0.1148(7) 0.013(5) Uiso 1 1 d .
N58 N 0.0133(12) -0.0014(12) -0.0733(7) 0.022(5) Uiso 1 1 d .
W6 W 0.51511(7) 0.70933(6) 0.61659(4) 0.0280(3) Uani 1 1 d .
C61 C 0.4156(16) 0.7294(16) 0.5795(10) 0.032(7) Uiso 1 1 d .
N61 N 0.3621(13) 0.7398(13) 0.5621(8) 0.030(5) Uiso 1 1 d .
C62 C 0.5544(16) 0.7567(15) 0.5439(9) 0.029(6) Uiso 1 1 d .
N62 N 0.5769(14) 0.7748(14) 0.5067(8) 0.036(6) Uiso 1 1 d .
C63 C 0.5094(13) 0.6241(14) 0.5675(8) 0.018(5) Uiso 1 1 d .
N63 N 0.5098(13) 0.5804(13) 0.5448(8) 0.028(5) Uiso 1 1 d .
C64 C 0.6193(17) 0.6465(16) 0.6150(10) 0.034(7) Uiso 1 1 d .
N64 N 0.6704(13) 0.6120(13) 0.6159(8) 0.034(6) Uiso 1 1 d .
C65 C 0.5374(19) 0.6871(18) 0.6908(11) 0.044(8) Uiso 1 1 d .
N65 N 0.5517(15) 0.6718(15) 0.7305(9) 0.043(7) Uiso 1 1 d .
C66 C 0.5924(17) 0.7937(17) 0.6277(10) 0.036(7) Uiso 1 1 d .
N66 N 0.6291(16) 0.8363(16) 0.6343(9) 0.046(7) Uiso 1 1 d .
C67 C 0.4490(16) 0.6249(16) 0.6509(9) 0.029(6) Uiso 1 1 d .
N67 N 0.4210(12) 0.5751(12) 0.6718(7) 0.023(5) Uiso 1 1 d .
C68 C 0.4440(16) 0.7885(16) 0.6532(10) 0.031(6) Uiso 1 1 d .
N68 N 0.4080(15) 0.8273(15) 0.6764(9) 0.042(6) Uiso 1 1 d .
Ni7 Ni 0.0000 0.0000 0.0000 0.0227(11) Uani 1 2 d S
Ni8 Ni 0.5000 0.5000 0.5000 0.0215(10) Uiso 1 2 d S
Ni9 Ni 0.2334(2) 0.1069(2) 0.12327(13) 0.0326(9) Uani 1 1 d .
O91 O 0.3333(13) 0.1462(13) 0.0927(8) 0.055(6) Uiso 1 1 d .
N91 N 0.2866(15) 0.0500(16) 0.1796(9) 0.046(7) Uiso 1 1 d .
N92 N 0.2322(17) 0.1810(17) 0.1736(10) 0.054(8) Uiso 1 1 d .
C90 C 0.308(2) -0.018(2) 0.1803(15) 0.070(12) Uiso 1 1 d .
H90 H 0.2997 -0.0438 0.1535 0.084 Uiso 1 1 calc R
C91 C 0.343(3) -0.055(3) 0.2193(16) 0.080(13) Uiso 1 1 d .
H91 H 0.3586 -0.1043 0.2198 0.096 Uiso 1 1 calc R
C92 C 0.354(2) -0.013(2) 0.2575(15) 0.068(11) Uiso 1 1 d .
H92 H 0.3817 -0.0334 0.2832 0.082 Uiso 1 1 calc R
C93 C 0.326(2) 0.058(2) 0.2586(15) 0.069(12) Uiso 1 1 d .
H93 H 0.3266 0.0842 0.2861 0.083 Uiso 1 1 calc R
C94 C 0.297(2) 0.086(2) 0.2165(13) 0.054(9) Uiso 1 1 d .
C95 C 0.261(2) 0.164(2) 0.2152(15) 0.066(11) Uiso 1 1 d .
C96 C 0.261(2) 0.203(2) 0.2522(14) 0.060 Uiso 1 1 d .
H96 H 0.2783 0.1832 0.2821 0.072 Uiso 1 1 calc R
C97 C 0.231(3) 0.283(3) 0.2455(19) 0.093(15) Uiso 1 1 d .
H97 H 0.2307 0.3157 0.2699 0.111 Uiso 1 1 calc R
C98 C 0.205(3) 0.302(4) 0.200(2) 0.12(2) Uiso 1 1 d .
H98 H 0.1879 0.3507 0.1916 0.140 Uiso 1 1 calc R
C99 C 0.205(2) 0.252(2) 0.1660(15) 0.067(11) Uiso 1 1 d .
H99 H 0.1845 0.2671 0.1361 0.081 Uiso 1 1 calc R
Ni10 Ni 0.2656(2) 0.10544(19) -0.13871(12) 0.0284(8) Uani 1 1 d .
O101 O 0.3556(11) 0.1446(11) -0.1087(6) 0.035(5) Uiso 1 1 d D
C201 C 0.362(3) 0.140(3) -0.0586(8) 0.069(16) Uiso 0.70 1 d PD
H20A H 0.4018 0.1025 -0.0559 0.082 Uiso 0.70 1 calc PR
H20B H 0.3178 0.1143 -0.0468 0.082 Uiso 0.70 1 calc PR
C202 C 0.373(6) 0.178(6) -0.014(3) 0.18(5) Uiso 0.70 1 d PD
H20C H 0.3707 0.1425 0.0144 0.229 Uiso 0.70 1 calc PR
H20D H 0.3340 0.2157 -0.0103 0.229 Uiso 0.70 1 calc PR
H20E H 0.4200 0.2004 -0.0182 0.229 Uiso 0.70 1 calc PR
N101 N 0.2853(13) 0.1752(13) -0.1994(8) 0.033(6) Uiso 1 1 d .
N102 N 0.3361(14) 0.0431(14) -0.1813(9) 0.039(6) Uiso 1 1 d .
C100 C 0.2517(15) 0.2422(15) -0.2113(9) 0.026(6) Uiso 1 1 d .
H100 H 0.2138 0.2587 -0.1893 0.032 Uiso 1 1 calc R
C101 C 0.2696(16) 0.2858(17) -0.2524(10) 0.034(7) Uiso 1 1 d .
H101 H 0.2408 0.3284 -0.2608 0.041 Uiso 1 1 calc R
C102 C 0.3296(17) 0.2678(17) -0.2818(11) 0.039(7) Uiso 1 1 d .
H102 H 0.3460 0.3004 -0.3087 0.046 Uiso 1 1 calc R
C103 C 0.3660(18) 0.2017(18) -0.2719(11) 0.042(8) Uiso 1 1 d .
H103 H 0.4065 0.1876 -0.2928 0.050 Uiso 1 1 calc R
C104 C 0.3435(17) 0.1563(17) -0.2318(10) 0.037(7) Uiso 1 1 d .
C105 C 0.3746(18) 0.0805(17) -0.2185(11) 0.038(7) Uiso 1 1 d .
C106 C 0.4284(17) 0.0499(17) -0.2481(11) 0.037(7) Uiso 1 1 d .
H106 H 0.4506 0.0770 -0.2759 0.045 Uiso 1 1 calc R
C107 C 0.450(2) -0.025(2) -0.2352(12) 0.050(9) Uiso 1 1 d .
H107 H 0.4883 -0.0482 -0.2533 0.060 Uiso 1 1 calc R
C108 C 0.413(2) -0.062(2) -0.1960(12) 0.051(9) Uiso 1 1 d .
H108 H 0.4267 -0.1109 -0.1868 0.061 Uiso 1 1 calc R
C109 C 0.3558(17) -0.0279(17) -0.1694(11) 0.039(7) Uiso 1 1 d .
H109 H 0.3305 -0.0548 -0.1428 0.047 Uiso 1 1 calc R
Ni11 Ni -0.0988(2) 0.2455(2) -0.14571(13) 0.0306(9) Uani 1 1 d .
O111 O -0.1696(11) 0.2508(11) -0.2021(7) 0.037(5) Uiso 1 1 d D
C211 C -0.2311(17) 0.209(2) -0.200(2) 0.09(2) Uiso 0.70 1 d PD
H21A H -0.2223 0.1622 -0.1797 0.105 Uiso 0.70 1 calc PR
H21B H -0.2401 0.1975 -0.2328 0.105 Uiso 0.70 1 calc PR
C212 C -0.2965(15) 0.248(3) -0.1779(19) 0.062(15) Uiso 0.70 1 d PD
H21C H -0.3389 0.2182 -0.1763 0.094 Uiso 0.70 1 calc PR
H21D H -0.3058 0.2941 -0.1981 0.094 Uiso 0.70 1 calc PR
H21E H -0.2877 0.2592 -0.1450 0.094 Uiso 0.70 1 calc PR
N111 N -0.0305(14) 0.3105(14) -0.1912(8) 0.034(6) Uiso 1 1 d .
N112 N -0.1357(14) 0.3466(14) -0.1286(9) 0.038(6) Uiso 1 1 d .
C110 C 0.0238(16) 0.2894(17) -0.2222(10) 0.034(7) Uiso 1 1 d .
H110 H 0.0280 0.2390 -0.2265 0.041 Uiso 1 1 calc R
C111 C 0.0752(18) 0.3337(17) -0.2490(11) 0.039(7) Uiso 1 1 d .
H111 H 0.1142 0.3148 -0.2693 0.047 Uiso 1 1 calc R
C112 C 0.065(2) 0.408(2) -0.2437(12) 0.051(9) Uiso 1 1 d .
H112 H 0.0949 0.4425 -0.2624 0.061 Uiso 1 1 calc R
C113 C 0.011(2) 0.431(2) -0.2118(13) 0.058(10) Uiso 1 1 d .
H113 H 0.0056 0.4814 -0.2069 0.069 Uiso 1 1 calc R
C114 C -0.0372(19) 0.3820(19) -0.1859(11) 0.043(8) Uiso 1 1 d .
C115 C -0.0997(16) 0.4057(16) -0.1517(9) 0.029(6) Uiso 1 1 d .
C116 C -0.117(2) 0.475(2) -0.1420(13) 0.055(9) Uiso 1 1 d .
H116 H -0.0893 0.5140 -0.1576 0.066 Uiso 1 1 calc R
C117 C -0.175(2) 0.489(2) -0.1090(14) 0.064(11) Uiso 1 1 d .
H117 H -0.1891 0.5375 -0.1023 0.076 Uiso 1 1 calc R
C118 C -0.212(2) 0.433(2) -0.0869(12) 0.050(9) Uiso 1 1 d .
H118 H -0.2507 0.4417 -0.0634 0.060 Uiso 1 1 calc R
C119 C -0.1934(19) 0.3631(19) -0.0974(11) 0.044(8) Uiso 1 1 d .
H119 H -0.2223 0.3249 -0.0822 0.053 Uiso 1 1 calc R
Ni12 Ni 0.1321(2) -0.25810(19) -0.10802(12) 0.0311(9) Uani 1 1 d .
O121 O 0.0716(11) -0.3162(11) -0.1490(7) 0.038(5) Uiso 1 1 d D
C221 C 0.0053(14) -0.293(3) -0.1676(12) 0.068(14) Uiso 0.80 1 d PD
H22A H -0.0155 -0.2502 -0.1512 0.082 Uiso 0.80 1 calc PR
H22B H -0.0297 -0.3319 -0.1615 0.082 Uiso 0.80 1 calc PR
C222 C 0.018(3) -0.272(3) -0.2212(11) 0.077(16) Uiso 0.80 1 d PD
H22C H -0.0283 -0.2546 -0.2343 0.115 Uiso 0.80 1 calc PR
H22D H 0.0375 -0.3140 -0.2373 0.115 Uiso 0.80 1 calc PR
H22E H 0.0525 -0.2327 -0.2270 0.115 Uiso 0.80 1 calc PR
N121 N 0.2218(14) -0.2630(14) -0.1570(8) 0.036(6) Uiso 1 1 d .
N122 N 0.1814(13) -0.3567(13) -0.0825(8) 0.030(5) Uiso 1 1 d .
C120 C 0.2396(18) -0.2145(19) -0.1929(11) 0.043(8) Uiso 1 1 d .
H120 H 0.2059 -0.1751 -0.1997 0.052 Uiso 1 1 calc R
C121 C 0.3050(18) -0.2165(19) -0.2219(11) 0.044(8) Uiso 1 1 d .
H121 H 0.3174 -0.1788 -0.2466 0.053 Uiso 1 1 calc R
C122 C 0.351(2) -0.2775(19) -0.2124(12) 0.050(9) Uiso 1 1 d .
H122 H 0.3955 -0.2825 -0.2320 0.060 Uiso 1 1 calc R
C123 C 0.3340(19) -0.3298(19) -0.1755(11) 0.044(8) Uiso 1 1 d .
H123 H 0.3656 -0.3711 -0.1689 0.052 Uiso 1 1 calc R
C124 C 0.2686(17) -0.3206(17) -0.1478(10) 0.037(7) Uiso 1 1 d .
C125 C 0.2455(16) -0.3732(16) -0.1050(10) 0.032(7) Uiso 1 1 d .
C126 C 0.2857(18) -0.4394(17) -0.0930(10) 0.038(7) Uiso 1 1 d .
H126 H 0.3316 -0.4515 -0.1089 0.046 Uiso 1 1 calc R
C127 C 0.2503(17) -0.4858(17) -0.0549(10) 0.037(7) Uiso 1 1 d .
H127 H 0.2720 -0.5325 -0.0466 0.044 Uiso 1 1 calc R
C128 C 0.1919(16) -0.4679(17) -0.0317(10) 0.035(7) Uiso 1 1 d .
H128 H 0.1737 -0.4985 -0.0043 0.042 Uiso 1 1 calc R
C129 C 0.1535(19) -0.4038(18) -0.0457(11) 0.044(8) Uiso 1 1 d .
H129 H 0.1075 -0.3929 -0.0294 0.052 Uiso 1 1 calc R
Ni13 Ni 0.3956(2) 0.4865(2) 0.71959(12) 0.0296(9) Uani 1 1 d .
O131 O 0.4649(12) 0.5335(12) 0.7653(7) 0.044(5) Uiso 1 1 d .
N131 N 0.3729(13) 0.4132(13) 0.7791(8) 0.034(6) Uiso 1 1 d .
N132 N 0.3001(14) 0.5364(14) 0.7500(8) 0.036(6) Uiso 1 1 d .
C130 C 0.4138(17) 0.3575(16) 0.7944(10) 0.034(7) Uiso 1 1 d .
H130 H 0.4581 0.3474 0.7759 0.041 Uiso 1 1 calc R
C131 C 0.3963(18) 0.3132(18) 0.8354(11) 0.042(8) Uiso 1 1 d .
H131 H 0.4271 0.2725 0.8449 0.050 Uiso 1 1 calc R
C132 C 0.3315(19) 0.329(2) 0.8635(12) 0.049(9) Uiso 1 1 d .
H132 H 0.3160 0.2977 0.8913 0.059 Uiso 1 1 calc R
C133 C 0.2922(19) 0.3897(18) 0.8499(11) 0.045(8) Uiso 1 1 d .
H133 H 0.2497 0.4038 0.8690 0.054 Uiso 1 1 calc R
C134 C 0.3147(17) 0.4309(17) 0.8077(10) 0.035(7) Uiso 1 1 d .
C135 C 0.2698(19) 0.4970(19) 0.7877(12) 0.047(8) Uiso 1 1 d .
C136 C 0.1954(17) 0.5143(18) 0.8063(11) 0.040(7) Uiso 1 1 d .
H136 H 0.1722 0.4851 0.8327 0.048 Uiso 1 1 calc R
C137 C 0.1599(19) 0.5746(18) 0.7842(11) 0.043(8) Uiso 1 1 d .
H137 H 0.1112 0.5878 0.7947 0.051 Uiso 1 1 calc R
C138 C 0.1980(18) 0.6156(18) 0.7458(11) 0.039(7) Uiso 1 1 d .
H138 H 0.1761 0.6590 0.7311 0.047 Uiso 1 1 calc R
C139 C 0.2662(18) 0.5934(18) 0.7295(11) 0.043(8) Uiso 1 1 d .
H139 H 0.2899 0.6204 0.7023 0.051 Uiso 1 1 calc R
Ni14 Ni 0.3659(2) 0.2029(2) 0.56068(12) 0.0301(8) Uani 1 1 d .
O141 O 0.2869(13) 0.1607(13) 0.5218(8) 0.049(6) Uiso 1 1 d D
C241 C 0.227(4) 0.202(5) 0.505(4) 0.04(3) Uiso 0.30 1 d PD
H24A H 0.2119 0.2366 0.5300 0.052 Uiso 0.30 1 calc PR
H24B H 0.1865 0.1689 0.5057 0.052 Uiso 0.30 1 calc PR
C242 C 0.232(17) 0.246(15) 0.457(6) 0.22(14) Uiso 0.30 1 d PD
H24C H 0.1875 0.2766 0.4532 0.325 Uiso 0.30 1 calc PR
H24D H 0.2372 0.2127 0.4310 0.325 Uiso 0.30 1 calc PR
H24E H 0.2741 0.2764 0.4541 0.325 Uiso 0.30 1 calc PR
N141 N 0.4185(16) 0.0991(16) 0.5735(10) 0.048(7) Uiso 1 1 d .
N142 N 0.3014(14) 0.1601(14) 0.6222(8) 0.037(6) Uiso 1 1 d .
C140 C 0.4773(19) 0.0801(19) 0.5484(12) 0.046(8) Uiso 1 1 d .
H140 H 0.4950 0.1106 0.5208 0.055 Uiso 1 1 calc R
C141 C 0.516(2) 0.012(2) 0.5623(14) 0.061(10) Uiso 1 1 d .
H141 H 0.5598 -0.0029 0.5449 0.074 Uiso 1 1 calc R
C142 C 0.486(2) -0.029(2) 0.6020(13) 0.058(10) Uiso 1 1 d .
H142 H 0.5101 -0.0738 0.6119 0.070 Uiso 1 1 calc R
C143 C 0.4210(19) -0.007(2) 0.6294(12) 0.050(9) Uiso 1 1 d .
H143 H 0.3979 -0.0359 0.6560 0.060 Uiso 1 1 calc R
C144 C 0.3967(18) 0.0596(17) 0.6126(11) 0.038(7) Uiso 1 1 d .
C145 C 0.3275(18) 0.0948(18) 0.6388(11) 0.039(7) Uiso 1 1 d .
C146 C 0.2857(18) 0.0560(19) 0.6779(11) 0.043(8) Uiso 1 1 d .
H146 H 0.2994 0.0074 0.6889 0.052 Uiso 1 1 calc R
C147 C 0.227(2) 0.090(2) 0.6990(15) 0.067(11) Uiso 1 1 d .
H147 H 0.2016 0.0650 0.7267 0.080 Uiso 1 1 calc R
C148 C 0.200(2) 0.160(2) 0.6816(13) 0.058(10) Uiso 1 1 d .
H148 H 0.1564 0.1829 0.6939 0.070 Uiso 1 1 calc R
C149 C 0.2485(19) 0.1922(19) 0.6431(11) 0.045(8) Uiso 1 1 d .
H149 H 0.2396 0.2420 0.6326 0.055 Uiso 1 1 calc R
Ni15 Ni 0.2657(2) 0.7471(2) 0.53044(13) 0.0329(9) Uani 1 1 d .
O151 O 0.2762(14) 0.8598(14) 0.5108(9) 0.063(7) Uiso 1 1 d D
C251 C 0.303(2) 0.911(3) 0.538(2) 0.09(2) Uiso 0.70 1 d PD
H25A H 0.3388 0.9407 0.5180 0.112 Uiso 0.70 1 calc PR
H25B H 0.3268 0.8856 0.5662 0.112 Uiso 0.70 1 calc PR
C252 C 0.240(3) 0.959(2) 0.5565(19) 0.069(16) Uiso 0.70 1 d PD
H25C H 0.2587 0.9947 0.5758 0.103 Uiso 0.70 1 calc PR
H25D H 0.2050 0.9293 0.5768 0.103 Uiso 0.70 1 calc PR
H25E H 0.2171 0.9844 0.5288 0.103 Uiso 0.70 1 calc PR
N151 N 0.1654(15) 0.7602(15) 0.5028(9) 0.044(7) Uiso 1 1 d .
N152 N 0.2019(14) 0.7749(14) 0.5917(8) 0.037(6) Uiso 1 1 d .
C150 C 0.152(3) 0.751(3) 0.4577(16) 0.078(13) Uiso 1 1 d .
H150 H 0.1901 0.7370 0.4353 0.094 Uiso 1 1 calc R
C151 C 0.083(3) 0.763(3) 0.443(2) 0.101(17) Uiso 1 1 d .
H151 H 0.0760 0.7616 0.4095 0.122 Uiso 1 1 calc R
C152 C 0.015(4) 0.778(4) 0.480(3) 0.14(2) Uiso 1 1 d .
H152 H -0.0335 0.7830 0.4704 0.167 Uiso 1 1 calc R
C153 C 0.030(3) 0.783(3) 0.525(2) 0.111(19) Uiso 1 1 d .
H153 H -0.0074 0.7923 0.5496 0.133 Uiso 1 1 calc R
C154 C 0.108(3) 0.774(3) 0.537(2) 0.101(17) Uiso 1 1 d .
C155 C 0.137(2) 0.790(2) 0.5857(15) 0.069(11) Uiso 1 1 d .
C156 C 0.085(3) 0.807(3) 0.6225(18) 0.093(15) Uiso 1 1 d .
H156 H 0.0346 0.8132 0.6173 0.111 Uiso 1 1 calc R
C157 C 0.110(3) 0.813(3) 0.6662(17) 0.080(13) Uiso 1 1 d .
H157 H 0.0768 0.8233 0.6927 0.096 Uiso 1 1 calc R
C158 C 0.180(3) 0.804(2) 0.6732(17) 0.077(13) Uiso 1 1 d .
H158 H 0.1981 0.8127 0.7031 0.093 Uiso 1 1 calc R
C159 C 0.228(2) 0.7813(19) 0.6332(12) 0.049(9) Uiso 1 1 d .
H159 H 0.2778 0.7708 0.6372 0.058 Uiso 1 1 calc R
Ni16 Ni 0.7554(2) 0.5382(2) 0.61792(13) 0.0331(9) Uani 1 1 d .
O161 O 0.8298(14) 0.6229(14) 0.6142(8) 0.057(6) Uiso 1 1 d .
N161 N 0.7478(15) 0.5236(15) 0.6915(9) 0.041(6) Uiso 1 1 d .
N162 N 0.8434(15) 0.4661(15) 0.6290(9) 0.044(7) Uiso 1 1 d .
C160 C 0.6998(18) 0.5518(18) 0.7233(11) 0.041(8) Uiso 1 1 d .
H160 H 0.6745 0.5961 0.7137 0.049 Uiso 1 1 calc R
C161 C 0.685(2) 0.518(2) 0.7713(13) 0.054(9) Uiso 1 1 d .
H161 H 0.6468 0.5376 0.7922 0.065 Uiso 1 1 calc R
C162 C 0.726(3) 0.456(3) 0.7877(17) 0.083(14) Uiso 1 1 d .
H162 H 0.7174 0.4325 0.8195 0.099 Uiso 1 1 calc R
C163 C 0.778(2) 0.433(2) 0.7570(14) 0.063(11) Uiso 1 1 d .
H163 H 0.8076 0.3916 0.7666 0.075 Uiso 1 1 calc R
C164 C 0.788(2) 0.468(2) 0.7101(14) 0.062(10) Uiso 1 1 d .
C165 C 0.8491(17) 0.4403(17) 0.6738(10) 0.034(7) Uiso 1 1 d .
C166 C 0.903(2) 0.395(2) 0.6887(16) 0.070(12) Uiso 1 1 d .
H166 H 0.9065 0.3771 0.7219 0.084 Uiso 1 1 calc R
C167 C 0.953(3) 0.374(3) 0.6507(16) 0.079(13) Uiso 1 1 d .
H167 H 0.9903 0.3382 0.6578 0.095 Uiso 1 1 calc R
C168 C 0.950(2) 0.403(2) 0.6065(14) 0.063(11) Uiso 1 1 d .
H168 H 0.9878 0.3928 0.5826 0.076 Uiso 1 1 calc R
C169 C 0.896(2) 0.446(2) 0.5942(14) 0.058(10) Uiso 1 1 d .
H169 H 0.8919 0.4632 0.5611 0.069 Uiso 1 1 calc R
O1W O 0.9734(12) 0.4502(12) 0.1164(7) 0.040(5) Uiso 1 1 d .
O2W O 0.5048(14) 0.8535(14) 0.1556(8) 0.056(6) Uiso 1 1 d .
O3W O 0.0657(17) 0.3841(17) 0.4644(10) 0.050(8) Uiso 0.75 1 d P
O4W O 0.1056(17) 0.7781(17) 0.2879(11) 0.052(8) Uiso 0.75 1 d P
O5W O 0.445(2) 0.049(2) 0.1069(14) 0.065(11) Uiso 0.65 1 d P
O6W O 0.531(2) 0.477(2) 0.1396(14) 0.067(11) Uiso 0.65 1 d P
O7W O 0.206(3) 0.238(3) 0.3682(17) 0.058(13) Uiso 0.50 1 d P
O8W O 0.270(3) 0.939(3) 0.4255(17) 0.058(13) Uiso 0.50 1 d P
O9W O 0.321(2) 0.075(2) 0.4504(15) 0.048(11) Uiso 0.50 1 d P
O10W O 0.105(3) 0.147(3) 0.357(2) 0.065(16) Uiso 0.45 1 d P
O11W O 0.937(3) 0.803(3) 0.3810(18) 0.062(14) Uiso 0.50 1 d P
O13W O 0.317(4) 0.394(4) 0.067(3) 0.047(19) Uiso 0.30 1 d P
O14W O 0.449(4) 0.238(4) 0.168(2) 0.046(16) Uiso 0.35 1 d P
O15W O 0.450(5) 0.338(5) 0.166(3) 0.07(2) Uiso 0.30 1 d P
O16W O 0.048(3) 0.407(3) 0.298(2) 0.049(14) Uiso 0.40 1 d P
O17W O 0.069(5) 0.414(5) 0.254(3) 0.07(3) Uiso 0.30 1 d P
O18W O 0.016(6) 0.377(6) 0.338(4) 0.07(3) Uiso 0.25 1 d P
O19W O 0.405(5) 0.278(5) 0.147(3) 0.05(3) Uiso 0.25 1 d P
O20W O 0.412(6) 0.582(6) 0.001(4) 0.06(3) Uiso 0.25 1 d P
O21W O -0.026(4) 0.397(4) 0.276(3) 0.05(2) Uiso 0.30 1 d P
O23W O 0.344(6) 0.430(6) 0.046(4) 0.06(3) Uiso 0.25 1 d P
O24W O 0.985(4) 0.781(4) 0.354(3) 0.05(2) Uiso 0.30 1 d P
O25W O 0.167(9) 0.947(9) 0.302(5) 0.05(4) Uiso 0.15 1 d P
O26W O 0.153(10) 0.932(10) 0.345(6) 0.06(5) Uiso 0.15 1 d P
O27W O 0.584(6) 0.432(6) 0.880(4) 0.05(3) Uiso 0.20 1 d P
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'
W W -0.8490 6.8722 '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
C11 W1 C18 138.7(10) . .
C11 W1 C14 121.0(10) . .
C18 W1 C14 73.8(11) . .
C11 W1 C12 71.9(10) . .
C18 W1 C12 127.0(11) . .
C14 W1 C12 135.8(10) . .
C11 W1 C16 82.2(9) . .
C18 W1 C16 71.9(11) . .
C14 W1 C16 145.0(11) . .
C12 W1 C16 73.5(10) . .
C11 W1 C15 142.1(10) . .
C18 W1 C15 73.2(10) . .
C14 W1 C15 81.9(10) . .
C12 W1 C15 71.1(10) . .
C16 W1 C15 94.8(9) . .
C11 W1 C13 76.6(9) . .
C18 W1 C13 139.6(10) . .
C14 W1 C13 69.0(11) . .
C12 W1 C13 74.7(10) . .
C16 W1 C13 145.9(10) . .
C15 W1 C13 86.2(9) . .
C11 W1 C17 71.5(10) . .
C18 W1 C17 75.9(11) . .
C14 W1 C17 77.1(11) . .
C12 W1 C17 140.6(10) . .
C16 W1 C17 87.8(10) . .
C15 W1 C17 146.3(11) . .
C13 W1 C17 109.8(10) . .
N11 C11 W1 178(2) . .
C11 N11 Ni11 173(2) . .
N12 C12 W1 174(2) . .
C12 N12 Ni7 175(2) . .
N13 C13 W1 174(2) . .
C13 N13 Ni12 176(2) . 2
N14 C14 W1 177(3) . .
N15 C15 W1 176(2) . .
C15 N15 Ni9 170(2) . .
N16 C16 W1 175(3) . .
C16 N16 Ni10 168(2) . .
N17 C17 W1 177(3) . .
N18 C18 W1 175(3) . .
C22 W2 C21 95.6(11) . .
C22 W2 C27 88.0(11) . .
C21 W2 C27 144.7(11) . .
C22 W2 C26 70.9(11) . .
C21 W2 C26 74.1(10) . .
C27 W2 C26 74.0(10) . .
C22 W2 C28 145.6(13) . .
C21 W2 C28 92.7(12) . .
C27 W2 C28 103.9(12) . .
C26 W2 C28 143.2(12) . .
C22 W2 C23 142.3(11) . .
C21 W2 C23 80.5(10) . .
C27 W2 C23 75.6(10) . .
C26 W2 C23 72.1(11) . .
C28 W2 C23 71.9(13) . .
C22 W2 C24 74.1(12) . .
C21 W2 C24 141.3(11) . .
C27 W2 C24 73.4(11) . .
C26 W2 C24 132.3(11) . .
C28 W2 C24 78.6(13) . .
C23 W2 C24 130.0(12) . .
C22 W2 C25 78.3(12) . .
C21 W2 C25 72.3(11) . .
C27 W2 C25 142.3(12) . .
C26 W2 C25 131.1(12) . .
C28 W2 C25 72.7(14) . .
C23 W2 C25 133.6(11) . .
C24 W2 C25 69.1(12) . .
N21 C21 W2 178(2) . .
C21 N21 Ni13 157(2) . .
N22 C22 W2 178(3) . .
C22 N22 Ni15 177(2) . .
N23 C23 W2 178(3) . .
C23 N23 Ni14 170(2) . .
N24 C24 W2 179(3) . .
N25 C25 W2 175(4) . .
N26 C26 W2 175(2) . .
C26 N26 Ni8 175(2) . .
N27 C27 W2 174(3) . .
C27 N27 Ni16 175(2) . 2_666
N28 C28 W2 173(4) . .
C36 W3 C31 84.4(12) . .
C36 W3 C38 73.3(12) . .
C31 W3 C38 74.7(13) . .
C36 W3 C35 144.7(11) . .
C31 W3 C35 79.1(12) . .
C38 W3 C35 72.3(13) . .
C36 W3 C34 72.4(10) . .
C31 W3 C34 139.2(11) . .
C38 W3 C34 126.4(12) . .
C35 W3 C34 137.2(10) . .
C36 W3 C32 83.2(11) . .
C31 W3 C32 71.9(12) . .
C38 W3 C32 140.6(12) . .
C35 W3 C32 119.9(12) . .
C34 W3 C32 72.4(11) . .
C36 W3 C37 93.1(11) . .
C31 W3 C37 145.2(13) . .
C38 W3 C37 71.3(13) . .
C35 W3 C37 83.5(12) . .
C34 W3 C37 70.9(11) . .
C32 W3 C37 142.5(12) . .
C36 W3 C33 144.6(11) . .
C31 W3 C33 116.8(13) . .
C38 W3 C33 137.2(12) . .
C35 W3 C33 70.3(11) . .
C34 W3 C33 73.5(10) . .
C32 W3 C33 77.9(11) . .
C37 W3 C33 84.4(12) . .
N31 C31 W3 177(4) . .
N32 C32 W3 173(3) . .
C32 N32 Ni10 173(3) . .
N33 C33 W3 175(3) . .
C33 N33 Ni9 179(3) . .
N34 C34 W3 178(2) . .
C34 N34 Ni7 169(2) . .
N35 C35 W3 174(3) . .
N36 C36 W3 172(2) . .
C36 N36 Ni12 175(2) . .
N37 C37 W3 177(3) . .
C37 N37 Ni11 170(3) . 2
N38 C38 W3 175(4) . .
C44 W4 C42 141.1(11) . .
C44 W4 C45 117.6(11) . .
C42 W4 C45 69.6(10) . .
C44 W4 C48 78.3(12) . .
C42 W4 C48 135.1(11) . .
C45 W4 C48 71.9(12) . .
C44 W4 C41 72.7(12) . .
C42 W4 C41 72.1(10) . .
C45 W4 C41 77.6(11) . .
C48 W4 C41 120.6(12) . .
C44 W4 C47 143.3(12) . .
C42 W4 C47 73.0(10) . .
C45 W4 C47 82.2(11) . .
C48 W4 C47 79.7(12) . .
C41 W4 C47 144.0(11) . .
C44 W4 C43 88.2(11) . .
C42 W4 C43 72.7(10) . .
C45 W4 C43 141.7(10) . .
C48 W4 C43 145.0(11) . .
C41 W4 C43 84.6(11) . .
C47 W4 C43 93.4(11) . .
C44 W4 C46 73.5(12) . .
C42 W4 C46 128.9(11) . .
C45 W4 C46 138.1(12) . .
C48 W4 C46 71.5(12) . .
C41 W4 C46 140.1(12) . .
C47 W4 C46 71.8(12) . .
C43 W4 C46 73.7(11) . .
N41 C41 W4 178(3) . .
C41 N41 Ni13 170(3) . .
N42 C42 W4 179(2) . .
C42 N42 Ni8 177(2) . .
N43 C43 W4 172(2) . .
C43 N43 Ni14 171(2) . .
N44 C44 W4 174(3) . .
N45 C45 W4 176(2) . .
C45 N45 Ni16 172(2) . .
N46 C46 W4 175(3) . .
N47 C47 W4 177(3) . .
C47 N47 Ni15 179(3) . 2_666
N48 C48 W4 177(3) . .
C52 W5 C56 75.9(12) . .
C52 W5 C51 71.2(12) . .
C56 W5 C51 118.9(11) . .
C52 W5 C58 139.4(11) . .
C56 W5 C58 138.5(10) . .
C51 W5 C58 71.8(9) . .
C52 W5 C54 73.0(12) . .
C56 W5 C54 74.6(10) . .
C51 W5 C54 136.3(11) . .
C58 W5 C54 127.7(9) . .
C52 W5 C57 115.8(11) . .
C56 W5 C57 70.7(10) . .
C51 W5 C57 79.5(11) . .
C58 W5 C57 72.8(9) . .
C54 W5 C57 140.0(10) . .
C52 W5 C55 144.4(11) . .
C56 W5 C55 83.5(10) . .
C51 W5 C55 144.2(10) . .
C58 W5 C55 73.2(9) . .
C54 W5 C55 73.7(10) . .
C57 W5 C55 83.1(10) . .
C52 W5 C53 88.0(11) . .
C56 W5 C53 144.8(10) . .
C51 W5 C53 83.6(10) . .
C58 W5 C53 71.6(9) . .
C54 W5 C53 70.7(10) . .
C57 W5 C53 143.8(9) . .
C55 W5 C53 92.8(10) . .
N51 C51 W5 177(2) . .
C51 N51 Ni9 176(2) . 2
N52 C52 W5 174(3) . .
N53 C53 W5 171(3) . .
C53 N53 Ni12 176(3) . .
N54 C54 W5 173(3) . .
N55 C55 W5 176(3) . .
C55 N55 Ni10 172(2) . .
N56 C56 W5 176(3) . .
N57 C57 W5 176(3) . .
C57 N57 Ni11 174(2) . .
N58 C58 W5 178(2) . .
C58 N58 Ni7 176(2) . .
C67 W6 C65 70.0(12) . .
C67 W6 C61 78.0(11) . .
C65 W6 C61 133.9(12) . .
C67 W6 C68 89.2(11) . .
C65 W6 C68 76.7(11) . .
C61 W6 C68 70.4(11) . .
C67 W6 C62 140.7(10) . .
C65 W6 C62 146.3(12) . .
C61 W6 C62 77.0(11) . .
C68 W6 C62 110.1(10) . .
C67 W6 C63 70.0(9) . .
C65 W6 C63 123.3(11) . .
C61 W6 C63 72.0(10) . .
C68 W6 C63 140.0(10) . .
C62 W6 C63 73.6(10) . .
C67 W6 C64 97.3(11) . .
C65 W6 C64 75.0(12) . .
C61 W6 C64 143.0(11) . .
C68 W6 C64 146.6(11) . .
C62 W6 C64 85.1(10) . .
C63 W6 C64 72.0(10) . .
C67 W6 C66 145.6(10) . .
C65 W6 C66 76.0(12) . .
C61 W6 C66 125.2(11) . .
C68 W6 C66 78.0(11) . .
C62 W6 C66 73.5(11) . .
C63 W6 C66 137.0(10) . .
C64 W6 C66 78.4(11) . .
N61 C61 W6 177(2) . .
C61 N61 Ni15 174(2) . .
N62 C62 W6 174(3) . .
C62 N62 Ni14 170(3) . 2_666
N63 C63 W6 176(2) . .
C63 N63 Ni8 174(2) . .
N64 C64 W6 176(3) . .
C64 N64 Ni16 173(3) . .
N65 C65 W6 176(3) . .
N66 C66 W6 178(3) . .
N67 C67 W6 171(2) . .
C67 N67 Ni13 164(2) . .
N68 C68 W6 174(2) . .
N12 Ni7 N12 180.0(16) 2 .
N12 Ni7 N58 90.5(8) 2 .
N12 Ni7 N58 89.5(8) . .
N12 Ni7 N58 89.5(8) 2 2
N12 Ni7 N58 90.5(8) . 2
N58 Ni7 N58 180.0(12) . 2
N12 Ni7 N34 89.8(9) 2 2
N12 Ni7 N34 90.2(9) . 2
N58 Ni7 N34 91.3(8) . 2
N58 Ni7 N34 88.7(8) 2 2
N12 Ni7 N34 90.2(9) 2 .
N12 Ni7 N34 89.8(9) . .
N58 Ni7 N34 88.7(8) . .
N58 Ni7 N34 91.3(8) 2 .
N34 Ni7 N34 180.0(18) 2 .
N26 Ni8 N26 180.000(3) 2_666 .
N26 Ni8 N42 90.8(8) 2_666 .
N26 Ni8 N42 89.2(8) . .
N26 Ni8 N42 89.2(8) 2_666 2_666
N26 Ni8 N42 90.8(8) . 2_666
N42 Ni8 N42 180.0(8) . 2_666
N26 Ni8 N63 92.2(9) 2_666 .
N26 Ni8 N63 87.8(9) . .
N42 Ni8 N63 90.2(8) . .
N42 Ni8 N63 89.8(8) 2_666 .
N26 Ni8 N63 87.8(9) 2_666 2_666
N26 Ni8 N63 92.2(9) . 2_666
N42 Ni8 N63 89.8(8) . 2_666
N42 Ni8 N63 90.2(8) 2_666 2_666
N63 Ni8 N63 180.0(8) . 2_666
N15 Ni9 N92 93.8(11) . .
N15 Ni9 N33 93.0(9) . .
N92 Ni9 N33 171.5(11) . .
N15 Ni9 N91 170.6(11) . .
N92 Ni9 N91 77.0(12) . .
N33 Ni9 N91 96.2(10) . .
N15 Ni9 N51 90.8(10) . 2
N92 Ni9 N51 93.7(11) . 2
N33 Ni9 N51 91.4(10) . 2
N91 Ni9 N51 91.2(10) . 2
N15 Ni9 O91 88.9(9) . .
N92 Ni9 O91 88.7(11) . .
N33 Ni9 O91 86.2(10) . .
N91 Ni9 O91 89.5(10) . .
N51 Ni9 O91 177.6(10) 2 .
C90 N91 C94 119(3) . .
C90 N91 Ni9 124(3) . .
C94 N91 Ni9 117(2) . .
C95 N92 C99 115(3) . .
C95 N92 Ni9 121(3) . .
C99 N92 Ni9 124(3) . .
N91 C90 C91 122(4) . .
N91 C90 H90 118.9 . .
C91 C90 H90 118.9 . .
C90 C91 C92 116(4) . .
C90 C91 H91 122.1 . .
C92 C91 H91 122.1 . .
C93 C92 C91 122(4) . .
C93 C92 H92 119.1 . .
C91 C92 H92 119.1 . .
C94 C93 C92 114(4) . .
C94 C93 H93 123.1 . .
C92 C93 H93 123.1 . .
N91 C94 C93 127(4) . .
N91 C94 C95 115(3) . .
C93 C94 C95 117(3) . .
C96 C95 N92 129(4) . .
C96 C95 C94 122(4) . .
N92 C95 C94 110(3) . .
C95 C96 C97 118(4) . .
C95 C96 H96 121.1 . .
C97 C96 H96 121.1 . .
C98 C97 C96 113(5) . .
C98 C97 H97 123.5 . .
C96 C97 H97 123.5 . .
C99 C98 C97 121(6) . .
C99 C98 H98 119.3 . .
C97 C98 H98 119.3 . .
C98 C99 N92 124(4) . .
C98 C99 H99 118.2 . .
N92 C99 H99 118.2 . .
N101 Ni10 N102 78.3(10) . .
N101 Ni10 N55 91.6(10) . .
N102 Ni10 N55 93.6(10) . .
N101 Ni10 N16 95.4(9) . .
N102 Ni10 N16 172.7(10) . .
N55 Ni10 N16 90.2(9) . .
N101 Ni10 N32 171.0(10) . .
N102 Ni10 N32 93.2(10) . .
N55 Ni10 N32 91.8(9) . .
N16 Ni10 N32 92.9(9) . .
N101 Ni10 O101 89.5(9) . .
N102 Ni10 O101 89.4(9) . .
N55 Ni10 O101 176.9(9) . .
N16 Ni10 O101 86.8(8) . .
N32 Ni10 O101 87.4(9) . .
C201 O101 Ni10 123(3) . .
O101 C201 C202 149(7) . .
O101 C201 H20A 99.4 . .
C202 C201 H20A 99.4 . .
O101 C201 H20B 99.4 . .
C202 C201 H20B 99.4 . .
H20A C201 H20B 104.0 . .
C201 C202 H20C 109.5 . .
C201 C202 H20D 109.5 . .
H20C C202 H20D 109.5 . .
C201 C202 H20E 109.5 . .
H20C C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
C100 N101 C104 115(2) . .
C100 N101 Ni10 128.2(19) . .
C104 N101 Ni10 116.7(19) . .
C105 N102 C109 118(3) . .
C105 N102 Ni10 115(2) . .
C109 N102 Ni10 125(2) . .
C101 C100 N101 124(3) . .
C101 C100 H100 118.0 . .
N101 C100 H100 118.0 . .
C100 C101 C102 119(3) . .
C100 C101 H101 120.3 . .
C102 C101 H101 120.3 . .
C101 C102 C103 119(3) . .
C101 C102 H102 120.4 . .
C103 C102 H102 120.4 . .
C104 C103 C102 120(3) . .
C104 C103 H103 120.1 . .
C102 C103 H103 120.1 . .
C103 C104 N101 122(3) . .
C103 C104 C105 126(3) . .
N101 C104 C105 112(3) . .
N102 C105 C106 124(3) . .
N102 C105 C104 114(3) . .
C106 C105 C104 121(3) . .
C105 C106 C107 117(3) . .
C105 C106 H106 121.5 . .
C107 C106 H106 121.5 . .
C108 C107 C106 118(3) . .
C108 C107 H107 120.8 . .
C106 C107 H107 120.8 . .
C107 C108 C109 121(3) . .
C107 C108 H108 119.4 . .
C109 C108 H108 119.4 . .
N102 C109 C108 121(3) . .
N102 C109 H109 119.7 . .
C108 C109 H109 119.7 . .
N37 Ni11 N57 93.5(10) 2 .
N37 Ni11 N112 93.2(10) 2 .
N57 Ni11 N112 173.3(11) . .
N37 Ni11 N111 171.9(10) 2 .
N57 Ni11 N111 94.5(10) . .
N112 Ni11 N111 78.8(10) . .
N37 Ni11 N11 94.3(9) 2 .
N57 Ni11 N11 91.8(9) . .
N112 Ni11 N11 87.5(9) . .
N111 Ni11 N11 86.8(9) . .
N37 Ni11 O111 90.6(9) 2 .
N57 Ni11 O111 89.5(9) . .
N112 Ni11 O111 90.6(9) . .
N111 Ni11 O111 88.1(9) . .
N11 Ni11 O111 174.9(9) . .
C211 O111 Ni11 123(3) . .
O111 C211 C212 110.6(15) . .
O111 C211 H21A 109.5 . .
C212 C211 H21A 109.5 . .
O111 C211 H21B 109.5 . .
C212 C211 H21B 109.5 . .
H21A C211 H21B 108.1 . .
C211 C212 H21C 109.5 . .
C211 C212 H21D 109.5 . .
H21C C212 H21D 109.5 . .
C211 C212 H21E 109.5 . .
H21C C212 H21E 109.5 . .
H21D C212 H21E 109.5 . .
C110 N111 C114 116(3) . .
C110 N111 Ni11 127(2) . .
C114 N111 Ni11 116(2) . .
C119 N112 C115 115(3) . .
C119 N112 Ni11 127(2) . .
C115 N112 Ni11 117.6(19) . .
N111 C110 C111 127(3) . .
N111 C110 H110 116.6 . .
C111 C110 H110 116.6 . .
C110 C111 C112 115(3) . .
C110 C111 H111 122.6 . .
C112 C111 H111 122.6 . .
C113 C112 C111 120(4) . .
C113 C112 H112 120.1 . .
C111 C112 H112 120.1 . .
C112 C113 C114 121(4) . .
C112 C113 H113 119.5 . .
C114 C113 H113 119.5 . .
N111 C114 C113 121(3) . .
N111 C114 C115 116(3) . .
C113 C114 C115 123(3) . .
C116 C115 N112 123(3) . .
C116 C115 C114 126(3) . .
N112 C115 C114 111(3) . .
C115 C116 C117 120(4) . .
C115 C116 H116 120.2 . .
C117 C116 H116 120.2 . .
C118 C117 C116 118(4) . .
C118 C117 H117 120.8 . .
C116 C117 H117 120.8 . .
C117 C118 C119 121(4) . .
C117 C118 H118 119.4 . .
C119 C118 H118 119.4 . .
N112 C119 C118 122(3) . .
N112 C119 H119 118.8 . .
C118 C119 H119 118.8 . .
N53 Ni12 N13 91.7(10) . 2
N53 Ni12 N121 94.2(10) . .
N13 Ni12 N121 174.0(9) 2 .
N53 Ni12 O121 90.0(9) . .
N13 Ni12 O121 88.7(9) 2 .
N121 Ni12 O121 92.2(9) . .
N53 Ni12 N36 90.0(10) . .
N13 Ni12 N36 92.0(9) 2 .
N121 Ni12 N36 87.1(10) . .
O121 Ni12 N36 179.3(9) . .
N53 Ni12 N122 172.9(9) . .
N13 Ni12 N122 94.9(9) 2 .
N121 Ni12 N122 79.2(9) . .
O121 Ni12 N122 87.7(9) . .
N36 Ni12 N122 92.2(9) . .
C221 O121 Ni12 126(3) . .
O121 C221 C222 109.1(15) . .
O121 C221 H22A 109.9 . .
C222 C221 H22A 109.9 . .
O121 C221 H22B 109.9 . .
C222 C221 H22B 109.9 . .
H22A C221 H22B 108.3 . .
C221 C222 H22C 109.5 . .
C221 C222 H22D 109.5 . .
H22C C222 H22D 109.5 . .
C221 C222 H22E 109.5 . .
H22C C222 H22E 109.5 . .
H22D C222 H22E 109.5 . .
C120 N121 C124 118(3) . .
C120 N121 Ni12 127(2) . .
C124 N121 Ni12 115(2) . .
C125 N122 C129 119(3) . .
C125 N122 Ni12 115.5(19) . .
C129 N122 Ni12 126(2) . .
N121 C120 C121 124(3) . .
N121 C120 H120 117.8 . .
C121 C120 H120 117.8 . .
C120 C121 C122 116(3) . .
C120 C121 H121 122.0 . .
C122 C121 H121 122.0 . .
C123 C122 C121 121(3) . .
C123 C122 H122 119.3 . .
C121 C122 H122 119.3 . .
C122 C123 C124 118(3) . .
C122 C123 H123 121.2 . .
C124 C123 H123 121.2 . .
N121 C124 C123 122(3) . .
N121 C124 C125 115(3) . .
C123 C124 C125 122(3) . .
N122 C125 C126 123(3) . .
N122 C125 C124 115(3) . .
C126 C125 C124 122(3) . .
C125 C126 C127 114(3) . .
C125 C126 H126 123.2 . .
C127 C126 H126 123.2 . .
C128 C127 C126 123(3) . .
C128 C127 H127 118.4 . .
C126 C127 H127 118.4 . .
C127 C128 C129 121(3) . .
C127 C128 H128 119.6 . .
C129 C128 H128 119.6 . .
N122 C129 C128 120(3) . .
N122 C129 H129 119.9 . .
C128 C129 H129 119.9 . .
N67 Ni13 N131 167.1(9) . .
N67 Ni13 N41 93.9(9) . .
N131 Ni13 N41 93.0(9) . .
N67 Ni13 N132 94.0(9) . .
N131 Ni13 N132 80.1(10) . .
N41 Ni13 N132 170.8(10) . .
N67 Ni13 N21 90.9(9) . .
N131 Ni13 N21 100.2(10) . .
N41 Ni13 N21 88.9(9) . .
N132 Ni13 N21 86.4(9) . .
N67 Ni13 O131 83.8(8) . .
N131 Ni13 O131 85.1(9) . .
N41 Ni13 O131 91.5(9) . .
N132 Ni13 O131 93.9(9) . .
N21 Ni13 O131 174.7(9) . .
C130 N131 C134 118(3) . .
C130 N131 Ni13 127(2) . .
C134 N131 Ni13 115.0(19) . .
C139 N132 C135 121(3) . .
C139 N132 Ni13 125(2) . .
C135 N132 Ni13 113(2) . .
N131 C130 C131 123(3) . .
N131 C130 H130 118.3 . .
C131 C130 H130 118.3 . .
C130 C131 C132 118(3) . .
C130 C131 H131 120.8 . .
C132 C131 H131 120.8 . .
C133 C132 C131 118(3) . .
C133 C132 H132 120.9 . .
C131 C132 H132 120.9 . .
C132 C133 C134 119(3) . .
C132 C133 H133 120.7 . .
C134 C133 H133 120.7 . .
N131 C134 C133 123(3) . .
N131 C134 C135 115(3) . .
C133 C134 C135 122(3) . .
N132 C135 C136 120(3) . .
N132 C135 C134 116(3) . .
C136 C135 C134 123(3) . .
C137 C136 C135 118(3) . .
C137 C136 H136 121.2 . .
C135 C136 H136 121.2 . .
C136 C137 C138 118(3) . .
C136 C137 H137 121.0 . .
C138 C137 H137 121.0 . .
C139 C138 C137 120(3) . .
C139 C138 H138 119.9 . .
C137 C138 H138 119.9 . .
N132 C139 C138 122(3) . .
N132 C139 H139 118.8 . .
C138 C139 H139 118.8 . .
N43 Ni14 N23 89.5(10) . .
N43 Ni14 N62 95.7(10) . 2_666
N23 Ni14 N62 94.5(10) . 2_666
N43 Ni14 N142 94.5(9) . .
N23 Ni14 N142 93.1(10) . .
N62 Ni14 N142 167.4(10) 2_666 .
N43 Ni14 O141 178.1(9) . .
N23 Ni14 O141 91.5(10) . .
N62 Ni14 O141 85.9(9) 2_666 .
N142 Ni14 O141 83.9(9) . .
N43 Ni14 N141 86.8(10) . .
N23 Ni14 N141 171.7(10) . .
N62 Ni14 N141 93.3(10) 2_666 .
N142 Ni14 N141 79.8(10) . .
O141 Ni14 N141 92.0(10) . .
C241 O141 Ni14 123(5) . .
O141 C241 C242 121(10) . .
O141 C241 H24A 107.2 . .
C242 C241 H24A 107.2 . .
O141 C241 H24B 107.2 . .
C242 C241 H24B 107.2 . .
H24A C241 H24B 106.8 . .
C241 C242 H24C 109.5 . .
C241 C242 H24D 109.5 . .
H24C C242 H24D 109.5 . .
C241 C242 H24E 109.5 . .
H24C C242 H24E 109.5 . .
H24D C242 H24E 109.5 . .
C144 N141 C140 120(3) . .
C144 N141 Ni14 117(2) . .
C140 N141 Ni14 122(2) . .
C149 N142 C145 123(3) . .
C149 N142 Ni14 126(2) . .
C145 N142 Ni14 111(2) . .
N141 C140 C141 120(3) . .
N141 C140 H140 119.9 . .
C141 C140 H140 119.9 . .
C142 C141 C140 116(4) . .
C142 C141 H141 122.0 . .
C140 C141 H141 122.0 . .
C141 C142 C143 123(4) . .
C141 C142 H142 118.4 . .
C143 C142 H142 118.4 . .
C144 C143 C142 111(3) . .
C144 C143 H143 124.4 . .
C142 C143 H143 124.4 . .
N141 C144 C143 129(3) . .
N141 C144 C145 111(3) . .
C143 C144 C145 119(3) . .
N142 C145 C146 117(3) . .
N142 C145 C144 120(3) . .
C146 C145 C144 122(3) . .
C147 C146 C145 119(3) . .
C147 C146 H146 120.5 . .
C145 C146 H146 120.5 . .
C146 C147 C148 123(4) . .
C146 C147 H147 118.5 . .
C148 C147 H147 118.5 . .
C147 C148 C149 111(4) . .
C147 C148 H148 124.4 . .
C149 C148 H148 124.4 . .
N142 C149 C148 125(3) . .
N142 C149 H149 117.3 . .
C148 C149 H149 117.3 . .
N47 Ni15 N61 90.3(9) 2_666 .
N47 Ni15 N22 93.0(10) 2_666 .
N61 Ni15 N22 91.0(10) . .
N47 Ni15 N151 94.0(10) 2_666 .
N61 Ni15 N151 175.2(10) . .
N22 Ni15 N151 91.0(11) . .
N47 Ni15 N152 172.8(10) 2_666 .
N61 Ni15 N152 95.9(9) . .
N22 Ni15 N152 90.5(10) . .
N151 Ni15 N152 79.7(10) . .
N47 Ni15 O151 89.0(10) 2_666 .
N61 Ni15 O151 91.5(10) . .
N22 Ni15 O151 176.8(10) . .
N151 Ni15 O151 86.4(11) . .
N152 Ni15 O151 87.2(10) . .
C251 O151 Ni15 128(3) . .
O151 C251 C252 109.3(15) . .
O151 C251 H25A 109.8 . .
C252 C251 H25A 109.8 . .
O151 C251 H25B 109.8 . .
C252 C251 H25B 109.8 . .
H25A C251 H25B 108.3 . .
C251 C252 H25C 109.5 . .
C251 C252 H25D 109.5 . .
H25C C252 H25D 109.5 . .
C251 C252 H25E 109.5 . .
H25C C252 H25E 109.5 . .
H25D C252 H25E 109.5 . .
C150 N151 C154 119(4) . .
C150 N151 Ni15 126(3) . .
C154 N151 Ni15 115(3) . .
C155 N152 C159 120(3) . .
C155 N152 Ni15 116(3) . .
C159 N152 Ni15 124(2) . .
N151 C150 C151 121(5) . .
N151 C150 H150 119.5 . .
C151 C150 H150 119.5 . .
C150 C151 C152 122(5) . .
C150 C151 H151 119.0 . .
C152 C151 H151 119.0 . .
C153 C152 C151 115(6) . .
C153 C152 H152 122.4 . .
C151 C152 H152 122.4 . .
C152 C153 C154 118(6) . .
C152 C153 H153 120.9 . .
C154 C153 H153 120.9 . .
N151 C154 C153 124(5) . .
N151 C154 C155 111(4) . .
C153 C154 C155 125(5) . .
N152 C155 C156 125(4) . .
N152 C155 C154 117(4) . .
C156 C155 C154 117(4) . .
C157 C156 C155 116(5) . .
C157 C156 H156 122.1 . .
C155 C156 H156 122.1 . .
C158 C157 C156 122(5) . .
C158 C157 H157 119.0 . .
C156 C157 H157 119.0 . .
C157 C158 C159 117(4) . .
C157 C158 H158 121.6 . .
C159 C158 H158 121.6 . .
N152 C159 C158 120(4) . .
N152 C159 H159 120.1 . .
C158 C159 H159 120.1 . .
N161 Ni16 N64 93.3(10) . .
N161 Ni16 N27 174.5(10) . 2_666
N64 Ni16 N27 91.5(9) . 2_666
N161 Ni16 N162 79.9(10) . .
N64 Ni16 N162 172.6(10) . .
N27 Ni16 N162 95.4(10) 2_666 .
N161 Ni16 N45 84.8(10) . .
N64 Ni16 N45 93.0(10) . .
N27 Ni16 N45 92.4(9) 2_666 .
N162 Ni16 N45 89.2(10) . .
N161 Ni16 O161 94.0(10) . .
N64 Ni16 O161 90.8(10) . .
N27 Ni16 O161 88.5(9) 2_666 .
N162 Ni16 O161 87.0(10) . .
N45 Ni16 O161 176.1(10) . .
C160 N161 C164 114(3) . .
C160 N161 Ni16 130(2) . .
C164 N161 Ni16 115(2) . .
C165 N162 C169 119(3) . .
C165 N162 Ni16 115(2) . .
C169 N162 Ni16 126(2) . .
N161 C160 C161 123(3) . .
N161 C160 H160 118.7 . .
C161 C160 H160 118.7 . .
C162 C161 C160 120(4) . .
C162 C161 H161 120.2 . .
C160 C161 H161 120.2 . .
C163 C162 C161 117(4) . .
C163 C162 H162 121.6 . .
C161 C162 H162 121.6 . .
C162 C163 C164 120(4) . .
C162 C163 H163 119.8 . .
C164 C163 H163 119.8 . .
N161 C164 C163 126(4) . .
N161 C164 C165 114(3) . .
C163 C164 C165 120(3) . .
N162 C165 C166 124(3) . .
N162 C165 C164 114(3) . .
C166 C165 C164 121(3) . .
C165 C166 C167 114(4) . .
C165 C166 H166 123.0 . .
C167 C166 H166 123.0 . .
C168 C167 C166 121(5) . .
C168 C167 H167 119.3 . .
C166 C167 H167 119.3 . .
C169 C168 C167 121(4) . .
C169 C168 H168 119.4 . .
C167 C168 H168 119.4 . .
C168 C169 N162 120(4) . .
C168 C169 H169 119.9 . .
N162 C169 H169 119.9 . .
O17W O16W O18W 157(9) . .
O17W O16W O21W 81(6) . .
O18W O16W O21W 84(7) . .
O14W O19W O15W 82(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C11 2.14(2) .
W1 C18 2.16(3) .
W1 C14 2.16(3) .
W1 C12 2.17(3) .
W1 C16 2.17(3) .
W1 C15 2.17(2) .
W1 C13 2.19(3) .
W1 C17 2.19(3) .
C11 N11 1.17(3) .
N11 Ni11 2.07(2) .
C12 N12 1.15(3) .
N12 Ni7 2.01(2) .
C13 N13 1.11(3) .
N13 Ni12 2.05(2) 2
C14 N14 1.14(4) .
C15 N15 1.15(3) .
N15 Ni9 2.05(2) .
C16 N16 1.12(3) .
N16 Ni10 2.08(2) .
C17 N17 1.14(4) .
C18 N18 1.12(4) .
W2 C22 2.11(3) .
W2 C21 2.11(3) .
W2 C27 2.13(3) .
W2 C26 2.15(3) .
W2 C28 2.16(4) .
W2 C23 2.18(3) .
W2 C24 2.19(3) .
W2 C25 2.19(3) .
C21 N21 1.19(3) .
N21 Ni13 2.12(2) .
C22 N22 1.19(4) .
N22 Ni15 2.06(3) .
C23 N23 1.15(4) .
N23 Ni14 2.04(3) .
C24 N24 1.15(4) .
C25 N25 1.10(4) .
C26 N26 1.11(3) .
N26 Ni8 2.05(2) .
C27 N27 1.18(3) .
N27 Ni16 2.04(2) 2_666
C28 N28 1.18(5) .
W3 C36 2.10(3) .
W3 C31 2.13(4) .
W3 C38 2.16(4) .
W3 C35 2.16(3) .
W3 C34 2.19(3) .
W3 C32 2.20(3) .
W3 C37 2.20(3) .
W3 C33 2.21(3) .
C31 N31 1.15(5) .
C32 N32 1.12(4) .
N32 Ni10 2.08(2) .
C33 N33 1.07(3) .
N33 Ni9 2.08(3) .
C34 N34 1.12(3) .
N34 Ni7 2.03(2) .
C35 N35 1.18(4) .
C36 N36 1.18(3) .
N36 Ni12 2.07(3) .
C37 N37 1.08(4) .
N37 Ni11 2.03(3) 2
C38 N38 1.13(5) .
W4 C44 2.11(3) .
W4 C42 2.14(3) .
W4 C45 2.14(3) .
W4 C48 2.15(3) .
W4 C41 2.16(3) .
W4 C47 2.19(3) .
W4 C43 2.19(3) .
W4 C46 2.21(3) .
C41 N41 1.12(4) .
N41 Ni13 2.09(3) .
C42 N42 1.15(3) .
N42 Ni8 2.05(2) .
C43 N43 1.16(3) .
N43 Ni14 2.04(2) .
C44 N44 1.22(4) .
C45 N45 1.15(3) .
N45 Ni16 2.09(3) .
C46 N46 1.10(4) .
C47 N47 1.13(4) .
N47 Ni15 2.00(2) 2_666
C48 N48 1.17(4) .
W5 C52 2.02(3) .
W5 C56 2.11(3) .
W5 C51 2.12(3) .
W5 C58 2.15(2) .
W5 C54 2.17(3) .
W5 C57 2.18(3) .
W5 C55 2.19(3) .
W5 C53 2.20(3) .
C51 N51 1.16(3) .
N51 Ni9 2.09(3) 2
C52 N52 1.26(4) .
C53 N53 1.10(3) .
N53 Ni12 2.05(3) .
C54 N54 1.17(4) .
C55 N55 1.11(3) .
N55 Ni10 2.07(3) .
C56 N56 1.15(4) .
C57 N57 1.14(3) .
N57 Ni11 2.05(3) .
C58 N58 1.16(3) .
N58 Ni7 2.031(19) .
W6 C67 2.13(3) .
W6 C65 2.13(3) .
W6 C61 2.18(3) .
W6 C68 2.19(3) .
W6 C62 2.20(3) .
W6 C63 2.20(3) .
W6 C64 2.20(3) .
W6 C66 2.23(3) .
C61 N61 1.14(3) .
N61 Ni15 2.04(2) .
C62 N62 1.11(3) .
N62 Ni14 2.08(2) 2_666
C63 N63 1.07(3) .
N63 Ni8 2.06(2) .
C64 N64 1.11(4) .
N64 Ni16 2.03(2) .
C65 N65 1.16(4) .
C66 N66 1.10(4) .
C67 N67 1.16(3) .
N67 Ni13 2.05(2) .
C68 N68 1.16(4) .
Ni7 N12 2.01(2) 2
Ni7 N58 2.031(19) 2
Ni7 N34 2.03(2) 2
Ni8 N26 2.05(2) 2_666
Ni8 N42 2.05(2) 2_666
Ni8 N63 2.06(2) 2_666
Ni9 N92 2.05(3) .
Ni9 N91 2.08(3) .
Ni9 N51 2.09(3) 2
Ni9 O91 2.10(3) .
N91 C90 1.30(5) .
N91 C94 1.30(4) .
N92 C95 1.31(4) .
N92 C99 1.39(5) .
C90 C91 1.41(6) .
C90 H90 0.9500 .
C91 C92 1.41(6) .
C91 H91 0.9500 .
C92 C93 1.38(6) .
C92 H92 0.9500 .
C93 C94 1.36(5) .
C93 H93 0.9500 .
C94 C95 1.57(5) .
C95 C96 1.31(5) .
C96 C97 1.55(6) .
C96 H96 0.9500 .
C97 C98 1.40(7) .
C97 H97 0.9500 .
C98 C99 1.38(7) .
C98 H98 0.9500 .
C99 H99 0.9500 .
Ni10 N101 2.04(2) .
Ni10 N102 2.07(3) .
Ni10 O101 2.11(2) .
O101 C201 1.400(10) .
C201 C202 1.499(10) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 H20C 0.9800 .
C202 H20D 0.9800 .
C202 H20E 0.9800 .
N101 C100 1.38(3) .
N101 C104 1.40(4) .
N102 C105 1.35(4) .
N102 C109 1.36(4) .
C100 C101 1.36(4) .
C100 H100 0.9500 .
C101 C102 1.37(4) .
C101 H101 0.9500 .
C102 C103 1.38(4) .
C102 H102 0.9500 .
C103 C104 1.37(4) .
C103 H103 0.9500 .
C104 C105 1.51(4) .
C105 C106 1.37(4) .
C106 C107 1.44(4) .
C106 H106 0.9500 .
C107 C108 1.37(5) .
C107 H107 0.9500 .
C108 C109 1.39(4) .
C108 H108 0.9500 .
C109 H109 0.9500 .
Ni11 N37 2.03(3) 2
Ni11 N112 2.05(3) .
Ni11 N111 2.05(3) .
Ni11 O111 2.11(2) .
O111 C211 1.403(10) .
C211 C212 1.500(10) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 H21C 0.9800 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
N111 C110 1.34(4) .
N111 C114 1.34(4) .
N112 C119 1.36(4) .
N112 C115 1.38(4) .
C110 C111 1.40(4) .
C110 H110 0.9500 .
C111 C112 1.41(5) .
C111 H111 0.9500 .
C112 C113 1.35(5) .
C112 H112 0.9500 .
C113 C114 1.41(5) .
C113 H113 0.9500 .
C114 C115 1.51(4) .
C115 C116 1.36(4) .
C116 C117 1.39(5) .
C116 H116 0.9500 .
C117 C118 1.33(5) .
C117 H117 0.9500 .
C118 C119 1.38(5) .
C118 H118 0.9500 .
C119 H119 0.9500 .
Ni12 N13 2.05(2) 2
Ni12 N121 2.06(2) .
Ni12 O121 2.07(2) .
Ni12 N122 2.08(2) .
O121 C221 1.403(10) .
C221 C222 1.499(10) .
C221 H22A 0.9900 .
C221 H22B 0.9900 .
C222 H22C 0.9800 .
C222 H22D 0.9800 .
C222 H22E 0.9800 .
N121 C120 1.30(4) .
N121 C124 1.36(4) .
N122 C125 1.33(3) .
N122 C129 1.36(4) .
C120 C121 1.40(4) .
C120 H120 0.9500 .
C121 C122 1.40(5) .
C121 H121 0.9500 .
C122 C123 1.37(5) .
C122 H122 0.9500 .
C123 C124 1.39(4) .
C123 H123 0.9500 .
C124 C125 1.50(4) .
C125 C126 1.43(4) .
C126 C127 1.43(4) .
C126 H126 0.9500 .
C127 C128 1.26(4) .
C127 H127 0.9500 .
C128 C129 1.39(4) .
C128 H128 0.9500 .
C129 H129 0.9500 .
Ni13 N131 2.06(2) .
Ni13 N132 2.10(3) .
Ni13 O131 2.15(2) .
N131 C130 1.31(4) .
N131 C134 1.33(4) .
N132 C139 1.30(4) .
N132 C135 1.32(4) .
C130 C131 1.36(4) .
C130 H130 0.9500 .
C131 C132 1.41(4) .
C131 H131 0.9500 .
C132 C133 1.35(5) .
C132 H132 0.9500 .
C133 C134 1.38(4) .
C133 H133 0.9500 .
C134 C135 1.53(4) .
C135 C136 1.46(4) .
C136 C137 1.38(4) .
C136 H136 0.9500 .
C137 C138 1.40(4) .
C137 H137 0.9500 .
C138 C139 1.36(4) .
C138 H138 0.9500 .
C139 H139 0.9500 .
Ni14 N62 2.08(2) 2_666
Ni14 N142 2.11(3) .
Ni14 O141 2.11(2) .
Ni14 N141 2.12(3) .
O141 C241 1.400(10) .
C241 C242 1.500(10) .
C241 H24A 0.9900 .
C241 H24B 0.9900 .
C242 H24C 0.9800 .
C242 H24D 0.9800 .
C242 H24E 0.9800 .
N141 C144 1.29(4) .
N141 C140 1.29(4) .
N142 C149 1.25(4) .
N142 C145 1.33(4) .
C140 C141 1.45(5) .
C140 H140 0.9500 .
C141 C142 1.36(5) .
C141 H141 0.9500 .
C142 C143 1.44(5) .
C142 H142 0.9500 .
C143 C144 1.34(4) .
C143 H143 0.9500 .
C144 C145 1.56(4) .
C145 C146 1.43(4) .
C146 C147 1.35(5) .
C146 H146 0.9500 .
C147 C148 1.42(5) .
C147 H147 0.9500 .
C148 C149 1.43(5) .
C148 H148 0.9500 .
C149 H149 0.9500 .
Ni15 N47 2.00(2) 2_666
Ni15 N151 2.06(3) .
Ni15 N152 2.08(2) .
Ni15 O151 2.11(3) .
O151 C251 1.404(10) .
C251 C252 1.502(10) .
C251 H25A 0.9900 .
C251 H25B 0.9900 .
C252 H25C 0.9800 .
C252 H25D 0.9800 .
C252 H25E 0.9800 .
N151 C150 1.33(5) .
N151 C154 1.39(6) .
N152 C155 1.24(5) .
N152 C159 1.30(4) .
C150 C151 1.36(6) .
C150 H150 0.9500 .
C151 C152 1.60(8) .
C151 H151 0.9500 .
C152 C153 1.31(7) .
C152 H152 0.9500 .
C153 C154 1.50(7) .
C153 H153 0.9500 .
C154 C155 1.56(6) .
C155 C156 1.38(6) .
C156 C157 1.35(6) .
C156 H156 0.9500 .
C157 C158 1.32(6) .
C157 H157 0.9500 .
C158 C159 1.44(5) .
C158 H158 0.9500 .
C159 H159 0.9500 .
Ni16 N161 2.02(2) .
Ni16 N27 2.04(2) 2_666
Ni16 N162 2.08(3) .
Ni16 O161 2.12(3) .
N161 C160 1.32(4) .
N161 C164 1.33(5) .
N162 C165 1.30(4) .
N162 C169 1.37(4) .
C160 C161 1.42(4) .
C160 H160 0.9500 .
C161 C162 1.41(6) .
C161 H161 0.9500 .
C162 C163 1.31(6) .
C162 H162 0.9500 .
C163 C164 1.40(5) .
C163 H163 0.9500 .
C164 C165 1.55(5) .
C165 C166 1.33(5) .
C166 C167 1.42(6) .
C166 H166 0.9500 .
C167 C168 1.29(5) .
C167 H167 0.9500 .
C168 C169 1.29(5) .
C168 H168 0.9500 .
C169 H169 0.9500 .
O11W O24W 1.21(8) .
O13W O23W 0.97(11) .
O14W O19W 1.20(10) .
O15W O19W 1.57(13) .
O16W O17W 1.24(10) .
O16W O18W 1.30(11) .
O16W O21W 1.56(10) .
O25W O26W 1.2(2) .
