#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208682.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_7208682
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            'C128 H103.6 N64 Ni9 O19.8 W6'
_chemical_formula_weight         4486.64
_chemical_name_common            '(Ni(Ni(bpy)(H2O))8(W(CN)8)6). 11.8 H2O'
_chemical_name_systematic
;
{Ni[Ni(bpy)(H2O)]8[W(CN)8]6}. 11.8 H2O
;
_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                91.308(2)
_cell_angle_beta                 91.075(3)
_cell_angle_gamma                94.282(4)
_cell_formula_units_Z            2
_cell_length_a                   18.6069(11)
_cell_length_b                   19.1286(9)
_cell_length_c                   24.0604(14)
_cell_measurement_reflns_used    19914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      0.998
_cell_volume                     8535.7(8)
_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      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ο scans to fill Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35941
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    5.065
_exptl_absorpt_correction_T_max  0.5589
_exptl_absorpt_correction_T_min  0.4160
_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    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4348
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2031
_refine_ls_number_reflns         33833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0396P)²+74.3669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                24712
_reflns_number_total             33833
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce25537e.txt
_cod_data_source_block           1a
_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        'C128 H103.60 N64 Ni9 O19.80 W6'
_cod_database_code               7208682
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 0.466498(16) 0.450214(17) 0.280903(12) 0.02019(7) Uani 1 1 d .
C11 C 0.4867(4) 0.4751(4) 0.3686(3) 0.0222(17) Uani 1 1 d .
N11 N 0.4948(3) 0.4867(3) 0.4150(3) 0.0254(15) Uani 1 1 d .
C12 C 0.3711(4) 0.4133(4) 0.3263(3) 0.0254(18) Uani 1 1 d .
N12 N 0.3222(4) 0.3919(4) 0.3499(3) 0.0307(16) Uani 1 1 d .
C13 C 0.4188(4) 0.5485(5) 0.2967(3) 0.0277(19) Uani 1 1 d .
N13 N 0.3963(4) 0.6020(4) 0.3050(3) 0.0335(17) Uani 1 1 d .
C14 C 0.5082(4) 0.3577(5) 0.3168(3) 0.0288(19) Uani 1 1 d .
N14 N 0.5331(4) 0.3114(4) 0.3360(3) 0.0325(17) Uani 1 1 d .
C15 C 0.5690(4) 0.5109(4) 0.2891(3) 0.0248(17) Uani 1 1 d .
N15 N 0.6238(4) 0.5403(4) 0.2956(3) 0.0301(16) Uani 1 1 d .
C16 C 0.5374(5) 0.4061(5) 0.2202(4) 0.034(2) Uani 1 1 d .
N16 N 0.5751(5) 0.3843(5) 0.1885(3) 0.054(2) Uani 1 1 d .
C17 C 0.3978(7) 0.3836(8) 0.2274(5) 0.083(5) Uani 1 1 d .
N17 N 0.3564(8) 0.3496(10) 0.1997(5) 0.160(8) Uani 1 1 d .
C18 C 0.4643(7) 0.5115(7) 0.2055(4) 0.070(4) Uani 1 1 d .
N18 N 0.4633(9) 0.5425(8) 0.1669(5) 0.130(6) Uani 1 1 d .
W2 W 0.765817(15) 0.413883(17) 0.490732(12) 0.01965(7) Uani 1 1 d .
C21 C 0.6575(4) 0.4432(4) 0.4980(3) 0.0242(17) Uani 1 1 d .
N21 N 0.6003(3) 0.4623(3) 0.5017(3) 0.0252(15) Uani 1 1 d .
C22 C 0.7738(4) 0.5146(4) 0.5348(3) 0.0244(18) Uani 1 1 d .
N22 N 0.7764(4) 0.5643(4) 0.5618(3) 0.0302(16) Uani 1 1 d .
C23 C 0.7217(4) 0.3735(4) 0.5672(3) 0.0249(18) Uani 1 1 d .
N23 N 0.3028(4) 0.6494(4) 0.3935(3) 0.0305(16) Uani 1 1 d .
C24 C 0.6999(4) 0.3417(4) 0.4357(3) 0.0271(18) Uani 1 1 d .
N24 N 0.6633(4) 0.3029(4) 0.4090(3) 0.0304(16) Uani 1 1 d .
C25 C 0.7429(4) 0.4849(4) 0.4236(3) 0.0265(18) Uani 1 1 d .
N25 N 0.7281(4) 0.5200(4) 0.3893(3) 0.0335(17) Uani 1 1 d .
C26 C 0.8072(4) 0.3108(5) 0.4984(3) 0.031(2) Uani 1 1 d .
N26 N 0.8294(5) 0.2571(5) 0.5044(4) 0.053(2) Uani 1 1 d .
C27 C 0.8594(5) 0.4236(5) 0.5452(4) 0.039(2) Uani 1 1 d .
N27 N 0.9067(5) 0.4292(5) 0.5756(5) 0.071(3) Uani 1 1 d .
C28 C 0.8532(4) 0.4146(5) 0.4334(4) 0.039(2) Uani 1 1 d .
N28 N 0.9006(5) 0.4158(5) 0.4026(4) 0.064(3) Uani 1 1 d .
W3 W 0.596273(16) 0.763713(16) 0.462055(13) 0.01982(7) Uani 1 1 d .
C31 C 0.5605(4) 0.6576(4) 0.4809(3) 0.0194(16) Uani 1 1 d .
N31 N 0.5433(3) 0.6003(4) 0.4914(3) 0.0245(15) Uani 1 1 d .
C32 C 0.6736(4) 0.7223(4) 0.5180(4) 0.0276(18) Uani 1 1 d .
N32 N 0.7107(4) 0.6968(4) 0.5491(3) 0.0315(16) Uani 1 1 d .
C33 C 0.5019(4) 0.7314(4) 0.4107(3) 0.0245(17) Uani 1 1 d .
N33 N 0.4517(4) 0.7141(4) 0.3847(3) 0.0352(17) Uani 1 1 d .
C34 C 0.5148(4) 0.7676(4) 0.5241(3) 0.0269(18) Uani 1 1 d .
N34 N 0.4740(4) 0.7683(4) 0.5594(3) 0.0346(17) Uani 1 1 d .
C35 C 0.6399(4) 0.6961(4) 0.4005(3) 0.0238(17) Uani 1 1 d .
N35 N 0.6669(4) 0.6589(4) 0.3715(3) 0.0307(16) Uani 1 1 d .
C36 C 0.5550(5) 0.8545(5) 0.4266(5) 0.045(3) Uani 1 1 d .
N36 N 0.5316(6) 0.9045(6) 0.4086(5) 0.086(4) Uani 1 1 d .
C37 C 0.6927(5) 0.8141(4) 0.4292(4) 0.039(2) Uani 1 1 d .
N37 N 0.7469(5) 0.8387(5) 0.4128(4) 0.066(3) Uani 1 1 d .
C38 C 0.6296(5) 0.8505(5) 0.5184(4) 0.039(2) Uani 1 1 d .
N38 N 0.6486(6) 0.8963(5) 0.5481(4) 0.066(3) Uani 1 1 d .
W4 W 1.162558(16) 0.946812(17) 0.175912(12) 0.02151(8) Uani 1 1 d .
C41 C 1.1006(4) 0.9553(4) 0.0997(3) 0.0229(17) Uani 1 1 d .
N41 N 1.0665(4) 0.9651(4) 0.0612(3) 0.0281(16) Uani 1 1 d .
C42 C 1.0739(5) 1.0110(5) 0.1926(3) 0.032(2) Uani 1 1 d .
N42 N 1.0263(4) 1.0437(4) 0.2012(3) 0.0387(19) Uani 1 1 d .
C43 C 1.0745(4) 0.8669(4) 0.1773(3) 0.0246(17) Uani 1 1 d .
N43 N 1.0278(4) 0.8249(4) 0.1772(3) 0.0357(17) Uani 1 1 d .
C44 C 1.2261(4) 0.9080(5) 0.1089(4) 0.032(2) Uani 1 1 d .
N44 N 0.7457(4) 1.1152(4) -0.0716(3) 0.0383(18) Uani 1 1 d .
C45 C 1.1979(4) 1.0483(5) 0.1420(3) 0.031(2) Uani 1 1 d .
N45 N 0.7831(4) 0.8998(4) -0.1229(3) 0.0349(17) Uani 1 1 d .
C46 C 1.2676(4) 0.9801(5) 0.2092(4) 0.034(2) Uani 1 1 d .
N46 N 1.3242(5) 0.9979(5) 0.2268(4) 0.054(2) Uani 1 1 d .
C47 C 1.2063(5) 0.8515(5) 0.2056(4) 0.035(2) Uani 1 1 d .
N47 N 0.2286(5) 0.8026(5) 0.2202(4) 0.064(3) Uani 1 1 d .
C48 C 1.1464(5) 0.9509(5) 0.2643(4) 0.037(2) Uani 1 1 d .
N48 N 1.1344(5) 0.9523(5) 0.3107(3) 0.061(3) Uani 1 1 d .
W5 W 1.002573(19) 0.733256(18) -0.057849(14) 0.02770(8) Uani 1 1 d .
C51 C 1.0253(5) 0.7904(5) -0.1328(4) 0.036(2) Uani 1 1 d .
N51 N 1.0357(4) 0.8224(4) -0.1712(3) 0.0398(19) Uani 1 1 d .
C52 C 0.9950(4) 0.8430(5) -0.0412(3) 0.0278(19) Uani 1 1 d .
N52 N 0.9918(4) 0.9020(4) -0.0336(3) 0.0301(16) Uani 1 1 d .
C53 C 0.9796(4) 0.7443(5) 0.0298(4) 0.0309(19) Uani 1 1 d .
N53 N 0.9679(4) 0.7498(4) 0.0757(3) 0.0370(18) Uani 1 1 d .
C54 C 0.8949(5) 1.2250(5) 0.0232(4) 0.035(2) Uani 1 1 d .
N54 N 0.8388(4) 1.2035(4) 0.0075(3) 0.0403(19) Uani 1 1 d .
C55 C 0.8905(5) 0.7543(5) -0.0656(4) 0.037(2) Uani 1 1 d .
N55 N 0.8327(4) 0.7716(4) -0.0700(3) 0.0412(19) Uani 1 1 d .
C56 C 0.9593(7) 0.6661(6) -0.1249(5) 0.071(4) Uani 1 1 d .
N56 N 0.9353(9) 0.6316(7) -0.1616(6) 0.128(6) Uani 1 1 d .
C57A C 1.0816(14) 0.6633(14) -0.0781(11) 0.073(7) Uiso 0.55 1 d P
C57B C 1.0916(13) 0.6873(14) -0.1002(11) 0.047(6) Uiso 0.45 1 d P
N57A N 1.1332(12) 0.6380(12) -0.0977(9) 0.081(6) Uiso 0.55 1 d P
N57B N 1.1478(14) 0.6768(14) -0.1250(11) 0.082(7) Uiso 0.45 1 d P
C58A C 0.9614(14) 0.6319(14) -0.0270(10) 0.067(7) Uiso 0.50 1 d P
C58B C 1.0246(18) 0.6401(18) -0.0153(14) 0.097(9) Uiso 0.50 1 d P
N58A N 0.927(2) 0.584(2) -0.0127(15) 0.148(12) Uiso 0.50 1 d P
N58B N 1.018(2) 0.579(2) 0.0056(18) 0.189(16) Uiso 0.50 1 d P
W6 W 0.758965(16) 0.939572(17) 0.113857(13) 0.02241(8) Uani 1 1 d .
C61 C 0.8576(4) 0.9614(4) 0.0682(3) 0.0246(18) Uani 1 1 d .
N61 N 0.9091(4) 0.9743(4) 0.0456(3) 0.0284(16) Uani 1 1 d .
C62 C 0.8259(5) 1.0160(5) 0.1630(3) 0.0286(19) Uani 1 1 d .
N62 N 0.8654(4) 1.0534(4) 0.1888(3) 0.0367(18) Uani 1 1 d .
C63 C 0.8330(4) 0.8650(5) 0.1385(3) 0.0276(19) Uani 1 1 d .
N63 N 0.8726(4) 0.8230(4) 0.1508(3) 0.0359(18) Uani 1 1 d .
C64 C 0.7482(4) 1.0368(5) 0.0694(3) 0.0257(18) Uani 1 1 d .
N64 N 0.7405(4) 1.0862(4) 0.0465(3) 0.0341(17) Uani 1 1 d .
C65 C 0.7393(4) 0.8924(5) 0.0317(4) 0.0304(19) Uani 1 1 d .
N65 N 0.7332(4) 0.8647(4) -0.0110(3) 0.0371(18) Uani 1 1 d .
C66 C 0.6928(5) 0.8401(5) 0.1211(4) 0.037(2) Uani 1 1 d .
N66 N 0.6597(5) 0.7888(5) 0.1233(4) 0.056(2) Uani 1 1 d .
C67 C 0.7353(5) 0.9281(5) 0.2014(4) 0.038(2) Uani 1 1 d .
N67 N 0.7252(6) 0.9225(5) 0.2471(4) 0.074(3) Uani 1 1 d .
C68 C 0.6502(5) 0.9697(6) 0.1199(5) 0.056(3) Uani 1 1 d .
N68 N 0.5941(5) 0.9858(7) 0.1238(6) 0.103(5) Uani 1 1 d .
Ni1 Ni 0.5000 0.5000 0.5000 0.0158(3) Uani 1 2 d S
Ni2 Ni 0.76868(5) 0.65248(5) 0.61127(4) 0.0253(2) Uani 1 1 d .
O213 O 0.8314(3) 0.6109(3) 0.6767(3) 0.0433(16) Uani 1 1 d .
N201 N 0.8633(4) 0.7040(4) 0.5852(3) 0.0373(18) Uani 1 1 d .
C202 C 0.9146(5) 0.6761(6) 0.5554(4) 0.047(3) Uani 1 1 d .
H202 H 0.9078 0.6292 0.5441 0.056 Uiso 1 1 calc R
C203 C 0.9774(6) 0.7142(8) 0.5407(5) 0.072(4) Uani 1 1 d .
H203 H 1.0137 0.6934 0.5218 0.087 Uiso 1 1 calc R
C204 C 0.9833(7) 0.7849(9) 0.5556(6) 0.083(4) Uani 1 1 d .
H204 H 1.0236 0.8126 0.5448 0.100 Uiso 1 1 calc R
C205 C 0.9339(7) 0.8138(7) 0.5846(5) 0.069(4) Uani 1 1 d .
H205 H 0.9402 0.8611 0.5949 0.083 Uiso 1 1 calc R
C206 C 0.8714(5) 0.7737(5) 0.6001(4) 0.044(2) Uani 1 1 d .
C207 C 0.8144(5) 0.7989(5) 0.6348(4) 0.040(2) Uani 1 1 d .
C208 C 0.8098(7) 0.8690(6) 0.6493(5) 0.065(3) Uani 1 1 d .
H208 H 0.8438 0.9029 0.6369 0.078 Uiso 1 1 calc R
C209 C 0.7533(8) 0.8884(6) 0.6827(5) 0.069(4) Uani 1 1 d .
H209 H 0.7482 0.9354 0.6915 0.083 Uiso 1 1 calc R
C210 C 0.7071(7) 0.8384(6) 0.7017(5) 0.067(3) Uani 1 1 d .
H210 H 0.6710 0.8496 0.7258 0.081 Uiso 1 1 calc R
C211 C 0.7135(6) 0.7700(6) 0.6852(4) 0.054(3) Uani 1 1 d .
H211 H 0.6796 0.7358 0.6974 0.065 Uiso 1 1 calc R
N212 N 0.7658(4) 0.7497(4) 0.6524(3) 0.0346(17) Uani 1 1 d .
Ni3 Ni 0.36175(5) 0.69796(5) 0.33209(4) 0.0235(2) Uani 1 1 d .
O313 O 0.2718(3) 0.6817(3) 0.2769(2) 0.0356(14) Uani 1 1 d .
N301 N 0.3299(4) 0.7967(4) 0.3552(3) 0.0336(17) Uani 1 1 d .
C302 C 0.2840(5) 0.8094(5) 0.3956(4) 0.045(2) Uani 1 1 d .
H302 H 0.2614 0.7718 0.4140 0.054 Uiso 1 1 calc R
C303 C 0.2691(6) 0.8777(6) 0.4109(5) 0.060(3) Uani 1 1 d .
H303 H 0.2368 0.8858 0.4390 0.072 Uiso 1 1 calc R
C304 C 0.3036(7) 0.9329(6) 0.3832(5) 0.063(3) Uani 1 1 d .
H304 H 0.2954 0.9790 0.3925 0.076 Uiso 1 1 calc R
C305 C 0.3500(6) 0.9184(5) 0.3419(4) 0.049(3) Uani 1 1 d .
H305 H 0.3736 0.9549 0.3230 0.059 Uiso 1 1 calc R
C306 C 0.3621(5) 0.8507(5) 0.3280(4) 0.034(2) Uani 1 1 d .
C307 C 0.4113(5) 0.8304(5) 0.2839(4) 0.043(2) Uani 1 1 d .
C308 C 0.4500(8) 0.8793(7) 0.2521(6) 0.094(5) Uani 1 1 d .
H308 H 0.4440 0.9270 0.2563 0.113 Uiso 1 1 calc R
C309 C 0.4976(12) 0.8551(10) 0.2141(9) 0.171(11) Uani 1 1 d .
H309 H 0.5252 0.8870 0.1933 0.205 Uiso 1 1 calc R
C310 C 0.5046(11) 0.7872(10) 0.2071(9) 0.162(10) Uani 1 1 d .
H310 H 0.5382 0.7717 0.1824 0.195 Uiso 1 1 calc R
C311 C 0.4610(8) 0.7379(7) 0.2370(6) 0.097(5) Uani 1 1 d .
H311 H 0.4627 0.6901 0.2300 0.116 Uiso 1 1 calc R
N312 N 0.4175(4) 0.7612(4) 0.2754(3) 0.044(2) Uani 1 1 d .
Ni4 Ni 0.58712(5) 0.23131(5) 0.37105(4) 0.0252(2) Uani 1 1 d .
O413 O 0.5039(4) 0.1577(4) 0.3336(3) 0.0532(18) Uani 1 1 d .
N401 N 0.6461(4) 0.2127(4) 0.3003(3) 0.0331(17) Uani 1 1 d .
C402 C 0.6518(5) 0.2538(6) 0.2557(4) 0.045(2) Uani 1 1 d .
H402 H 0.6343 0.2981 0.2575 0.054 Uiso 1 1 calc R
C403 C 0.6821(6) 0.2326(6) 0.2087(4) 0.057(3) Uani 1 1 d .
H403 H 0.6848 0.2619 0.1784 0.069 Uiso 1 1 calc R
C404 C 0.7091(6) 0.1681(7) 0.2051(4) 0.062(3) Uani 1 1 d .
H404 H 0.7309 0.1537 0.1728 0.075 Uiso 1 1 calc R
C405 C 0.7035(6) 0.1243(6) 0.2506(4) 0.057(3) Uani 1 1 d .
H405 H 0.7200 0.0796 0.2488 0.068 Uiso 1 1 calc R
C406 C 0.6730(5) 0.1488(5) 0.2981(4) 0.038(2) Uani 1 1 d .
C407 C 0.6680(5) 0.1094(4) 0.3503(4) 0.034(2) Uani 1 1 d .
C408 C 0.6915(6) 0.0426(6) 0.3568(5) 0.059(3) Uani 1 1 d .
H408 H 0.7100 0.0191 0.3266 0.071 Uiso 1 1 calc R
C409 C 0.6874(6) 0.0116(6) 0.4071(5) 0.063(3) Uani 1 1 d .
H409 H 0.7039 -0.0327 0.4118 0.076 Uiso 1 1 calc R
C410 C 0.6591(6) 0.0463(6) 0.4501(5) 0.059(3) Uani 1 1 d .
H410 H 0.6551 0.0257 0.4847 0.071 Uiso 1 1 calc R
C411 C 0.6363(5) 0.1121(5) 0.4423(4) 0.044(2) Uani 1 1 d .
H411 H 0.6186 0.1362 0.4725 0.053 Uiso 1 1 calc R
N412 N 0.6385(4) 0.1427(4) 0.3932(3) 0.0301(16) Uani 1 1 d .
Ni5 Ni 0.72051(5) 0.58939(5) 0.32366(4) 0.0236(2) Uani 1 1 d .
O513 O 0.7218(4) 0.6603(4) 0.2571(3) 0.0468(17) Uani 1 1 d .
N501 N 0.8224(3) 0.6316(4) 0.3480(3) 0.0290(16) Uani 1 1 d .
C502 C 0.8380(5) 0.6848(5) 0.3842(4) 0.044(2) Uani 1 1 d .
H502 H 0.8004 0.7092 0.3977 0.053 Uiso 1 1 calc R
C503 C 0.9067(6) 0.7050(6) 0.4022(5) 0.053(3) Uani 1 1 d .
H503 H 0.9159 0.7437 0.4262 0.064 Uiso 1 1 calc R
C504 C 0.9615(6) 0.6673(7) 0.3844(5) 0.062(3) Uani 1 1 d .
H504 H 1.0085 0.6788 0.3972 0.074 Uiso 1 1 calc R
C505 C 0.9469(5) 0.6120(6) 0.3472(5) 0.053(3) Uani 1 1 d .
H505 H 0.9839 0.5863 0.3343 0.064 Uiso 1 1 calc R
C506 C 0.8767(4) 0.5952(5) 0.3294(4) 0.034(2) Uani 1 1 d .
C507 C 0.8548(5) 0.5351(5) 0.2904(4) 0.038(2) Uani 1 1 d .
C508 C 0.9033(6) 0.4916(6) 0.2656(4) 0.055(3) Uani 1 1 d .
H508 H 0.9525 0.4982 0.2737 0.066 Uiso 1 1 calc R
C509 C 0.8771(7) 0.4393(6) 0.2293(5) 0.064(3) Uani 1 1 d .
H509 H 0.9087 0.4103 0.2124 0.077 Uiso 1 1 calc R
C510 C 0.8065(7) 0.4297(7) 0.2181(5) 0.068(3) Uani 1 1 d .
H510 H 0.7888 0.3940 0.1935 0.082 Uiso 1 1 calc R
C511 C 0.7596(5) 0.4735(5) 0.2435(4) 0.047(3) Uani 1 1 d .
H511 H 0.7103 0.4665 0.2361 0.056 Uiso 1 1 calc R
N512 N 0.7845(4) 0.5255(4) 0.2784(3) 0.0350(17) Uani 1 1 d .
Ni6 Ni 1.0000 1.0000 0.0000 0.0173(3) Uani 1 2 d S
Ni7 Ni 0.95112(6) 1.10550(6) 0.23280(4) 0.0281(2) Uani 1 1 d .
O713 O 1.0421(4) 1.1591(4) 0.2768(3) 0.064(2) Uani 1 1 d .
N701 N 0.8901(4) 1.1662(4) 0.2829(3) 0.042(2) Uani 1 1 d .
C702 C 0.8722(7) 1.2293(6) 0.2723(5) 0.067(4) Uani 1 1 d .
H702 H 0.8824 1.2478 0.2377 0.080 Uiso 1 1 calc R
C703 C 0.8382(8) 1.2698(8) 0.3112(6) 0.083(4) Uani 1 1 d .
H703 H 0.8250 1.3142 0.3023 0.099 Uiso 1 1 calc R
C704 C 0.8248(7) 1.2440(8) 0.3612(5) 0.076(4) Uani 1 1 d .
H704 H 0.8033 1.2708 0.3880 0.092 Uiso 1 1 calc R
C705 C 0.8427(6) 1.1782(7) 0.3727(4) 0.063(3) Uani 1 1 d .
H705 H 0.8323 1.1599 0.4073 0.076 Uiso 1 1 calc R
C706 C 0.8765(5) 1.1377(6) 0.3333(4) 0.046(3) Uani 1 1 d .
C707 C 0.8969(5) 1.0667(6) 0.3415(4) 0.044(2) Uani 1 1 d .
C708 C 0.8830(7) 1.0286(8) 0.3876(5) 0.083(4) Uani 1 1 d .
H708 H 0.8613 1.0486 0.4179 0.099 Uiso 1 1 calc R
C709 C 0.9013(8) 0.9604(9) 0.3889(6) 0.100(6) Uani 1 1 d .
H709 H 0.8899 0.9339 0.4199 0.120 Uiso 1 1 calc R
C710 C 0.9346(7) 0.9314(7) 0.3472(6) 0.081(4) Uani 1 1 d .
H710 H 0.9472 0.8853 0.3482 0.098 Uiso 1 1 calc R
C711 C 0.9499(6) 0.9733(7) 0.3018(5) 0.061(3) Uani 1 1 d .
H711 H 0.9737 0.9545 0.2719 0.074 Uiso 1 1 calc R
N712 N 0.9322(4) 1.0381(4) 0.2994(3) 0.0413(19) Uani 1 1 d .
Ni8 Ni 0.94488(5) 0.74832(6) 0.16051(4) 0.0276(2) Uani 1 1 d .
O813 O 0.9231(4) 0.7453(4) 0.2478(3) 0.0476(17) Uani 1 1 d .
N801 N 0.8703(4) 0.6650(4) 0.1416(3) 0.0396(19) Uani 1 1 d .
C802 C 0.8005(5) 0.6678(6) 0.1286(5) 0.054(3) Uani 1 1 d .
H802 H 0.7799 0.7102 0.1334 0.065 Uiso 1 1 calc R
C803 C 0.7576(7) 0.6107(8) 0.1083(6) 0.079(4) Uani 1 1 d .
H803 H 0.7091 0.6143 0.0993 0.095 Uiso 1 1 calc R
C804 C 0.7889(9) 0.5488(8) 0.1017(6) 0.092(5) Uani 1 1 d .
H804 H 0.7609 0.5090 0.0893 0.111 Uiso 1 1 calc R
C805 C 0.8600(7) 0.5442(6) 0.1129(6) 0.073(4) Uani 1 1 d .
H805 H 0.8816 0.5025 0.1066 0.087 Uiso 1 1 calc R
C806 C 0.8994(6) 0.6030(5) 0.1340(4) 0.046(2) Uani 1 1 d .
C807 C 0.9762(6) 0.6027(5) 0.1508(4) 0.047(3) Uani 1 1 d .
C808 C 1.0137(7) 0.5431(6) 0.1518(6) 0.076(4) Uani 1 1 d .
H808 H 0.9923 0.5006 0.1378 0.092 Uiso 1 1 calc R
C809 C 1.0817(8) 0.5466(8) 0.1734(8) 0.102(6) Uani 1 1 d .
H809 H 1.1072 0.5066 0.1743 0.122 Uiso 1 1 calc R
C810 C 1.1122(7) 0.6083(7) 0.1935(7) 0.087(5) Uani 1 1 d .
H810 H 1.1577 0.6104 0.2103 0.104 Uiso 1 1 calc R
C811 C 1.0764(6) 0.6682(6) 0.1894(5) 0.060(3) Uani 1 1 d .
H811 H 1.0996 0.7111 0.2004 0.073 Uiso 1 1 calc R
N812 N 1.0076(4) 0.6655(4) 0.1694(3) 0.0404(19) Uani 1 1 d .
Ni9 Ni 0.72940(6) 1.17360(6) -0.00121(4) 0.0289(2) Uani 1 1 d .
O913 O 0.7226(4) 1.2387(4) 0.0724(3) 0.0555(19) Uani 1 1 d .
N901 N 0.7055(5) 1.2570(5) -0.0502(4) 0.057(2) Uani 1 1 d .
C902 C 0.7524(8) 1.3014(8) -0.0725(7) 0.097(5) Uani 1 1 d .
H902 H 0.8011 1.2995 -0.0635 0.117 Uiso 1 1 calc R
C903 C 0.7313(12) 1.3523(11) -0.1100(10) 0.177(11) Uani 1 1 d .
H903 H 0.7650 1.3827 -0.1271 0.212 Uiso 1 1 calc R
C904 C 0.6591(13) 1.3548(14) -0.1199(13) 0.236(18) Uani 1 1 d .
H904 H 0.6430 1.3880 -0.1438 0.283 Uiso 1 1 calc R
C905 C 0.6132(9) 1.3121(11) -0.0968(10) 0.154(10) Uani 1 1 d .
H905 H 0.5644 1.3162 -0.1036 0.184 Uiso 1 1 calc R
C906 C 0.6336(7) 1.2596(8) -0.0616(6) 0.078(4) Uani 1 1 d .
C907 C 0.5852(6) 1.2056(7) -0.0376(4) 0.058(3) Uani 1 1 d .
C908 C 0.5107(7) 1.1999(9) -0.0448(6) 0.093(5) Uani 1 1 d .
H908 H 0.4891 1.2329 -0.0661 0.112 Uiso 1 1 calc R
C909 C 0.4691(6) 1.1486(9) -0.0222(7) 0.092(5) Uani 1 1 d .
H909 H 0.4191 1.1464 -0.0261 0.111 Uiso 1 1 calc R
C910 C 0.5026(6) 1.1000(8) 0.0065(7) 0.087(5) Uani 1 1 d .
H910 H 0.4758 1.0617 0.0207 0.105 Uiso 1 1 calc R
C911 C 0.5766(6) 1.1074(7) 0.0149(5) 0.069(4) Uani 1 1 d .
H911 H 0.5984 1.0751 0.0366 0.082 Uiso 1 1 calc R
N912 N 0.6176(4) 1.1593(4) -0.0073(3) 0.044(2) Uani 1 1 d .
Ni10 Ni 0.73455(6) 0.81214(6) -0.08811(5) 0.0316(3) Uani 1 1 d .
O113 O 0.7392(4) 0.7611(4) -0.1682(3) 0.060(2) Uani 1 1 d .
N101 N 0.6309(4) 0.8359(5) -0.1112(4) 0.049(2) Uani 1 1 d .
C102 C 0.6139(6) 0.8961(7) -0.1348(6) 0.075(4) Uani 1 1 d .
H102 H 0.6491 0.9329 -0.1376 0.090 Uiso 1 1 calc R
C103 C 0.5450(8) 0.9037(8) -0.1547(8) 0.113(6) Uani 1 1 d .
H103 H 0.5335 0.9452 -0.1709 0.136 Uiso 1 1 calc R
C104 C 0.4939(8) 0.8488(10) -0.1502(8) 0.116(6) Uani 1 1 d .
H104 H 0.4472 0.8531 -0.1634 0.139 Uiso 1 1 calc R
C105 C 0.5106(6) 0.7888(9) -0.1268(7) 0.091(5) Uani 1 1 d .
H105 H 0.4759 0.7513 -0.1247 0.109 Uiso 1 1 calc R
C106 C 0.5797(5) 0.7831(6) -0.1060(5) 0.055(3) Uani 1 1 d .
C107 C 0.6027(5) 0.7209(6) -0.0777(5) 0.054(3) Uani 1 1 d .
C108 C 0.5591(7) 0.6600(8) -0.0681(7) 0.095(5) Uani 1 1 d .
H108 H 0.5109 0.6570 -0.0796 0.114 Uiso 1 1 calc R
C109 C 0.5852(10) 0.6073(9) -0.0432(8) 0.123(7) Uani 1 1 d .
H109 H 0.5553 0.5671 -0.0374 0.147 Uiso 1 1 calc R
C110 C 0.6551(10) 0.6102(9) -0.0258(8) 0.124(7) Uani 1 1 d .
H110 H 0.6733 0.5732 -0.0070 0.149 Uiso 1 1 calc R
C111 C 0.6985(7) 0.6699(7) -0.0370(6) 0.077(4) Uani 1 1 d .
H111 H 0.7469 0.6723 -0.0263 0.093 Uiso 1 1 calc R
N112 N 0.6728(5) 0.7236(4) -0.0624(3) 0.048(2) Uani 1 1 d .
O1W O 1.0989(5) 0.9676(5) 0.4284(4) 0.079(3) Uiso 0.85 1 d P
O2W O 0.4755(6) 0.0407(6) 0.3897(4) 0.079(3) Uiso 0.85 1 d P
O3W O 0.9580(4) 0.5514(4) 0.6443(3) 0.0586(19) Uiso 1 1 d .
O4W O 0.8000(7) 0.9400(7) 0.5157(5) 0.077(3) Uiso 0.70 1 d P
O5W O 1.0546(5) 0.7890(5) 0.3147(4) 0.073(3) Uiso 0.90 1 d P
O6W O 0.7893(4) 0.7969(4) 0.2905(3) 0.072(2) Uiso 1 1 d .
O7W O 0.6100(8) 0.6550(8) 0.1739(6) 0.071(4) Uiso 0.55 1 d P
O8W O 0.0662(5) 0.8191(5) 0.4285(4) 0.071(3) Uiso 0.90 1 d P
O9W O 0.6369(5) 0.3439(5) 0.0843(4) 0.080(3) Uiso 0.95 1 d P
O10W O 0.1373(9) 0.6543(10) 0.3214(7) 0.087(5) Uiso 0.60 1 d P
O11W O 0.1323(6) 0.2743(6) 0.2372(5) 0.072(3) Uiso 0.70 1 d P
O12W O 0.2347(13) 0.4964(13) 0.2578(10) 0.093(9) Uiso 0.50 1 d P
O13W O 0.2436(14) 0.4586(15) 0.1515(11) 0.071(8) Uiso 0.30 1 d P
O14W O 0.605(3) 0.445(3) 0.016(2) 0.074(16) Uiso 0.15 1 d P
O15W O 0.2267(19) 0.514(2) 0.2754(19) 0.047(9) Uiso 0.25 1 d P
O16W O 0.681(3) 0.440(3) 0.007(2) 0.060(13) Uiso 0.15 1 d P
O17W O 0.832(5) 0.507(5) -0.043(4) 0.07(3) Uiso 0.10 1 d P
O18W O 0.811(5) 0.475(5) -0.036(3) 0.06(2) Uiso 0.10 1 d P
O19W O 0.585(2) 0.508(2) 0.0859(17) 0.074(12) Uiso 0.20 1 d P
O20W O 0.519(3) 0.554(3) 0.066(2) 0.064(14) Uiso 0.15 1 d P
O21W O 0.1474(11) 0.6867(12) 0.3362(9) 0.059(6) Uiso 0.40 1 d P
O22W O 0.225(3) 0.529(3) 0.300(3) 0.08(2) Uiso 0.15 1 d P
O23W O 0.014(2) 0.309(2) 0.2901(19) 0.084(13) Uiso 0.20 1 d P
O24W O 0.857(4) 0.454(3) -0.024(3) 0.083(18) Uiso 0.15 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
C17 W1 C15 145.4(3) . .
C17 W1 C13 110.3(5) . .
C15 W1 C13 85.8(3) . .
C17 W1 C11 140.9(4) . .
C15 W1 C11 72.0(3) . .
C13 W1 C11 74.2(3) . .
C17 W1 C14 89.2(5) . .
C15 W1 C14 93.2(3) . .
C13 W1 C14 146.4(3) . .
C11 W1 C14 73.6(3) . .
C17 W1 C12 71.0(4) . .
C15 W1 C12 143.5(3) . .
C13 W1 C12 79.6(3) . .
C11 W1 C12 71.9(3) . .
C14 W1 C12 81.6(3) . .
C17 W1 C18 78.3(6) . .
C15 W1 C18 79.4(4) . .
C13 W1 C18 69.3(3) . .
C11 W1 C18 134.8(4) . .
C14 W1 C18 143.5(3) . .
C12 W1 C18 124.5(4) . .
C17 W1 C16 74.5(4) . .
C15 W1 C16 73.4(3) . .
C13 W1 C16 138.0(3) . .
C11 W1 C16 129.2(3) . .
C14 W1 C16 72.4(3) . .
C12 W1 C16 136.6(3) . .
C18 W1 C16 71.2(4) . .
N11 C11 W1 177.3(7) . .
C11 N11 Ni1 173.8(7) . .
N12 C12 W1 177.6(7) . .
C12 N12 Ni2 176.0(7) . 2_666
N13 C13 W1 177.2(7) . .
C13 N13 Ni3 171.3(7) . .
N14 C14 W1 176.6(8) . .
C14 N14 Ni4 175.1(7) . .
N15 C15 W1 176.3(7) . .
C15 N15 Ni5 168.7(7) . .
N16 C16 W1 178.7(9) . .
N17 C17 W1 175.3(13) . .
N18 C18 W1 179.7(12) . .
C21 W2 C28 141.7(3) . .
C21 W2 C27 133.8(3) . .
C28 W2 C27 77.4(4) . .
C21 W2 C23 70.9(3) . .
C28 W2 C23 146.7(3) . .
C27 W2 C23 78.5(3) . .
C21 W2 C22 74.2(3) . .
C28 W2 C22 107.4(3) . .
C27 W2 C22 69.3(3) . .
C23 W2 C22 84.9(3) . .
C21 W2 C26 129.1(3) . .
C28 W2 C26 75.7(3) . .
C27 W2 C26 71.4(3) . .
C23 W2 C26 75.0(3) . .
C22 W2 C26 138.6(3) . .
C21 W2 C24 74.0(3) . .
C28 W2 C24 90.7(3) . .
C27 W2 C24 144.1(3) . .
C23 W2 C24 95.6(3) . .
C22 W2 C24 146.1(3) . .
C26 W2 C24 72.9(3) . .
C21 W2 C25 71.2(3) . .
C28 W2 C25 71.8(3) . .
C27 W2 C25 125.7(3) . .
C23 W2 C25 141.5(3) . .
C22 W2 C25 78.6(3) . .
C26 W2 C25 137.1(3) . .
C24 W2 C25 80.3(3) . .
N21 C21 W2 176.7(7) . .
C21 N21 Ni1 174.0(6) . .
N22 C22 W2 174.2(7) . .
C22 N22 Ni2 173.5(7) . .
N23 C23 W2 177.9(8) 2_666 .
C23 N23 Ni3 169.6(7) 2_666 .
N24 C24 W2 176.8(7) . .
C24 N24 Ni4 171.2(6) . .
N25 C25 W2 177.0(7) . .
C25 N25 Ni5 169.8(7) . .
N26 C26 W2 177.6(8) . .
N27 C27 W2 177.2(9) . .
N28 C28 W2 179.3(10) . .
C36 W3 C37 79.2(4) . .
C36 W3 C31 139.4(3) . .
C37 W3 C31 135.0(3) . .
C36 W3 C34 88.0(4) . .
C37 W3 C34 146.1(3) . .
C31 W3 C34 72.3(3) . .
C36 W3 C35 112.4(4) . .
C37 W3 C35 70.2(3) . .
C31 W3 C35 72.5(3) . .
C34 W3 C35 143.1(3) . .
C36 W3 C32 147.4(3) . .
C37 W3 C32 81.5(3) . .
C31 W3 C32 70.9(3) . .
C34 W3 C32 93.7(3) . .
C35 W3 C32 84.8(3) . .
C36 W3 C38 74.1(4) . .
C37 W3 C38 73.2(4) . .
C31 W3 C38 129.1(3) . .
C34 W3 C38 73.1(3) . .
C35 W3 C38 140.5(3) . .
C32 W3 C38 75.4(3) . .
C36 W3 C33 71.0(3) . .
C37 W3 C33 122.9(3) . .
C31 W3 C33 71.1(3) . .
C34 W3 C33 80.8(3) . .
C35 W3 C33 77.9(3) . .
C32 W3 C33 141.4(3) . .
C38 W3 C33 136.6(3) . .
N31 C31 W3 178.0(6) . .
C31 N31 Ni1 170.5(6) . .
N32 C32 W3 174.9(7) . .
C32 N32 Ni2 173.7(7) . .
N33 C33 W3 178.7(7) . .
C33 N33 Ni3 171.2(7) . .
N34 C34 W3 176.2(8) . .
C34 N34 Ni4 172.5(7) . 2_666
N35 C35 W3 174.2(7) . .
C35 N35 Ni5 175.8(7) . .
N36 C36 W3 178.1(11) . .
N37 C37 W3 176.3(9) . .
N38 C38 W3 178.8(9) . .
C46 W4 C48 76.7(3) . .
C46 W4 C43 145.2(3) . .
C48 W4 C43 83.1(3) . .
C46 W4 C41 138.6(3) . .
C48 W4 C41 138.6(3) . .
C43 W4 C41 73.2(3) . .
C46 W4 C42 118.8(3) . .
C48 W4 C42 71.3(3) . .
C43 W4 C42 79.8(3) . .
C41 W4 C42 71.4(3) . .
C46 W4 C44 81.6(3) . .
C48 W4 C44 146.3(3) . .
C43 W4 C44 101.3(3) . .
C41 W4 C44 72.9(3) . .
C42 W4 C44 142.3(3) . .
C46 W4 C47 75.0(3) . .
C48 W4 C47 75.9(3) . .
C43 W4 C47 72.7(3) . .
C41 W4 C47 125.6(3) . .
C42 W4 C47 139.2(3) . .
C44 W4 C47 73.7(3) . .
C46 W4 C45 70.7(3) . .
C48 W4 C45 113.4(3) . .
C43 W4 C45 144.1(3) . .
C41 W4 C45 74.0(3) . .
C42 W4 C45 76.3(3) . .
C44 W4 C45 82.5(3) . .
C47 W4 C45 140.6(3) . .
N41 C41 W4 174.3(7) . .
C41 N41 Ni6 168.8(7) . .
N42 C42 W4 178.7(9) . .
C42 N42 Ni7 167.8(8) . .
N43 C43 W4 179.1(7) . .
C43 N43 Ni8 168.8(7) . .
N44 C44 W4 174.1(8) 2_775 .
C44 N44 Ni9 160.5(8) 2_775 .
N45 C45 W4 178.0(7) 2_775 .
C45 N45 Ni10 171.7(7) 2_775 .
N46 C46 W4 179.6(9) . .
N47 C47 W4 179.3(9) 1_655 .
N48 C48 W4 176.8(9) . .
C57A W5 C52 139.1(8) . .
C58B W5 C52 139.9(9) . .
C57A W5 C56 72.6(8) . .
C58B W5 C56 87.1(9) . .
C52 W5 C56 131.2(4) . .
C57A W5 C54 71.3(7) . 2_775
C58B W5 C54 84.9(9) . 2_775
C52 W5 C54 72.5(3) . 2_775
C56 W5 C54 140.1(4) . 2_775
C57A W5 C55 145.9(7) . .
C58B W5 C55 116.1(9) . .
C52 W5 C55 72.2(3) . .
C56 W5 C55 74.6(4) . .
C54 W5 C55 142.8(3) 2_775 .
C57A W5 C51 90.3(8) . .
C58B W5 C51 143.0(9) . .
C52 W5 C51 70.8(3) . .
C56 W5 C51 74.4(4) . .
C54 W5 C51 89.2(3) 2_775 .
C55 W5 C51 89.9(3) . .
C57A W5 C53 115.8(8) . .
C58B W5 C53 69.6(9) . .
C52 W5 C53 73.4(3) . .
C56 W5 C53 134.6(4) . .
C54 W5 C53 77.7(3) 2_775 .
C55 W5 C53 81.5(3) . .
C51 W5 C53 144.2(3) . .
C57A W5 C58A 74.8(10) . .
C52 W5 C58A 139.8(7) . .
C56 W5 C58A 69.3(8) . .
C54 W5 C58A 115.9(7) 2_775 .
C55 W5 C58A 85.0(7) . .
C51 W5 C58A 143.4(7) . .
C53 W5 C58A 70.7(7) . .
C58B W5 C57B 72.5(11) . .
C52 W5 C57B 125.3(7) . .
C56 W5 C57B 71.1(7) . .
C54 W5 C57B 69.1(7) 2_775 .
C55 W5 C57B 144.2(7) . .
C51 W5 C57B 71.2(7) . .
C53 W5 C57B 131.1(7) . .
N51 C51 W5 177.2(8) . .
C51 N51 Ni7 170.3(7) . 2_775
N52 C52 W5 178.1(7) . .
C52 N52 Ni6 163.8(7) . .
N53 C53 W5 179.6(9) . .
C53 N53 Ni8 173.9(7) . .
N54 C54 W5 176.4(8) . 2_775
C54 N54 Ni9 165.3(7) . .
N55 C55 W5 174.0(8) . .
C55 N55 Ni10 171.1(8) . .
N56 C56 W5 178.0(13) . .
N57A C57A W5 163(2) . .
N57B C57B W5 166(2) . .
N58A C58A W5 166(3) . .
C63 W6 C68 145.2(3) . .
C63 W6 C62 86.5(3) . .
C68 W6 C62 106.4(4) . .
C63 W6 C65 94.1(3) . .
C68 W6 C65 92.9(4) . .
C62 W6 C65 145.0(3) . .
C63 W6 C67 78.2(3) . .
C68 W6 C67 76.3(4) . .
C62 W6 C67 70.3(3) . .
C65 W6 C67 144.0(3) . .
C63 W6 C61 72.5(3) . .
C68 W6 C61 141.9(3) . .
C62 W6 C61 73.1(3) . .
C65 W6 C61 73.8(3) . .
C67 W6 C61 133.9(3) . .
C63 W6 C64 144.4(3) . .
C68 W6 C64 70.4(3) . .
C62 W6 C64 76.9(3) . .
C65 W6 C64 82.8(3) . .
C67 W6 C64 123.3(3) . .
C61 W6 C64 72.6(3) . .
C63 W6 C66 74.9(3) . .
C68 W6 C66 75.3(4) . .
C62 W6 C66 141.6(3) . .
C65 W6 C66 70.9(3) . .
C67 W6 C66 73.2(3) . .
C61 W6 C66 129.2(3) . .
C64 W6 C66 135.2(3) . .
N61 C61 W6 178.0(7) . .
C61 N61 Ni6 176.4(7) . .
N62 C62 W6 175.0(7) . .
C62 N62 Ni7 168.5(7) . .
N63 C63 W6 178.1(8) . .
C63 N63 Ni8 171.8(7) . .
N64 C64 W6 178.0(7) . .
C64 N64 Ni9 175.6(7) . .
N65 C65 W6 175.0(8) . .
C65 N65 Ni10 173.4(7) . .
N66 C66 W6 178.0(9) . .
N67 C67 W6 177.9(10) . .
N68 C68 W6 178.9(14) . .
N31 Ni1 N31 180.000(1) 2_666 .
N31 Ni1 N21 88.5(3) 2_666 .
N31 Ni1 N21 91.5(3) . .
N31 Ni1 N21 91.5(3) 2_666 2_666
N31 Ni1 N21 88.5(3) . 2_666
N21 Ni1 N21 180.000(1) . 2_666
N31 Ni1 N11 90.1(3) 2_666 .
N31 Ni1 N11 89.9(3) . .
N21 Ni1 N11 90.2(3) . .
N21 Ni1 N11 89.8(3) 2_666 .
N31 Ni1 N11 89.9(3) 2_666 2_666
N31 Ni1 N11 90.1(3) . 2_666
N21 Ni1 N11 89.8(3) . 2_666
N21 Ni1 N11 90.2(3) 2_666 2_666
N11 Ni1 N11 180.000(1) . 2_666
N22 Ni2 N32 90.0(3) . .
N22 Ni2 N201 95.5(3) . .
N32 Ni2 N201 91.0(3) . .
N22 Ni2 N12 92.1(3) . 2_666
N32 Ni2 N12 94.4(3) . 2_666
N201 Ni2 N12 170.7(3) . 2_666
N22 Ni2 N212 172.3(3) . .
N32 Ni2 N212 85.1(3) . .
N201 Ni2 N212 78.7(3) . .
N12 Ni2 N212 94.2(3) 2_666 .
N22 Ni2 O213 91.9(3) . .
N32 Ni2 O213 177.4(3) . .
N201 Ni2 O213 87.2(3) . .
N12 Ni2 O213 87.2(3) 2_666 .
N212 Ni2 O213 92.8(3) . .
C202 N201 C206 119.2(8) . .
C202 N201 Ni2 126.5(7) . .
C206 N201 Ni2 114.4(6) . .
N201 C202 C203 122.6(11) . .
N201 C202 H202 118.7 . .
C203 C202 H202 118.7 . .
C202 C203 C204 116.7(12) . .
C202 C203 H203 121.6 . .
C204 C203 H203 121.6 . .
C205 C204 C203 122.0(11) . .
C205 C204 H204 119.0 . .
C203 C204 H204 119.0 . .
C204 C205 C206 120.3(12) . .
C204 C205 H205 119.8 . .
C206 C205 H205 119.8 . .
N201 C206 C205 119.1(10) . .
N201 C206 C207 115.4(8) . .
C205 C206 C207 125.4(10) . .
N212 C207 C208 120.8(10) . .
N212 C207 C206 115.8(8) . .
C208 C207 C206 123.4(10) . .
C207 C208 C209 119.5(11) . .
C207 C208 H208 120.2 . .
C209 C208 H208 120.2 . .
C210 C209 C208 118.8(10) . .
C210 C209 H209 120.6 . .
C208 C209 H209 120.6 . .
C209 C210 C211 119.2(11) . .
C209 C210 H210 120.4 . .
C211 C210 H210 120.4 . .
N212 C211 C210 123.6(11) . .
N212 C211 H211 118.2 . .
C210 C211 H211 118.2 . .
C207 N212 C211 118.0(8) . .
C207 N212 Ni2 114.0(6) . .
C211 N212 Ni2 126.6(7) . .
N23 Ni3 N33 91.6(3) . .
N23 Ni3 N312 171.4(3) . .
N33 Ni3 N312 87.3(3) . .
N23 Ni3 N13 90.7(3) . .
N33 Ni3 N13 90.5(3) . .
N312 Ni3 N13 97.8(3) . .
N23 Ni3 N301 92.6(3) . .
N33 Ni3 N301 89.8(3) . .
N312 Ni3 N301 78.9(3) . .
N13 Ni3 N301 176.7(3) . .
N23 Ni3 O313 89.7(3) . .
N33 Ni3 O313 178.7(3) . .
N312 Ni3 O313 91.5(3) . .
N13 Ni3 O313 88.9(3) . .
N301 Ni3 O313 90.6(3) . .
C302 N301 C306 119.4(8) . .
C302 N301 Ni3 125.3(6) . .
C306 N301 Ni3 115.2(6) . .
N301 C302 C303 121.7(9) . .
N301 C302 H302 119.2 . .
C303 C302 H302 119.2 . .
C304 C303 C302 118.3(10) . .
C304 C303 H303 120.9 . .
C302 C303 H303 120.9 . .
C305 C304 C303 118.8(10) . .
C305 C304 H304 120.6 . .
C303 C304 H304 120.6 . .
C306 C305 C304 120.7(10) . .
C306 C305 H305 119.7 . .
C304 C305 H305 119.7 . .
N301 C306 C305 121.2(9) . .
N301 C306 C307 114.7(8) . .
C305 C306 C307 124.1(9) . .
N312 C307 C308 120.5(10) . .
N312 C307 C306 116.8(8) . .
C308 C307 C306 122.6(10) . .
C309 C308 C307 118.0(13) . .
C309 C308 H308 121.0 . .
C307 C308 H308 121.0 . .
C310 C309 C308 120.9(13) . .
C310 C309 H309 119.5 . .
C308 C309 H309 119.5 . .
C309 C310 C311 120.1(14) . .
C309 C310 H310 119.9 . .
C311 C310 H310 119.9 . .
N312 C311 C310 118.9(13) . .
N312 C311 H311 120.5 . .
C310 C311 H311 120.5 . .
C311 N312 C307 121.2(9) . .
C311 N312 Ni3 124.6(8) . .
C307 N312 Ni3 114.0(6) . .
N34 Ni4 N24 90.5(3) 2_666 .
N34 Ni4 N401 170.4(3) 2_666 .
N24 Ni4 N401 96.3(3) . .
N34 Ni4 N14 92.3(3) 2_666 .
N24 Ni4 N14 91.6(3) . .
N401 Ni4 N14 94.3(3) . .
N34 Ni4 N412 94.1(3) 2_666 .
N24 Ni4 N412 95.4(3) . .
N401 Ni4 N412 78.5(3) . .
N14 Ni4 N412 170.4(3) . .
N34 Ni4 O413 87.3(3) 2_666 .
N24 Ni4 O413 177.6(3) . .
N401 Ni4 O413 86.0(3) . .
N14 Ni4 O413 87.5(3) . .
N412 Ni4 O413 85.7(3) . .
C402 N401 C406 119.1(7) . .
C402 N401 Ni4 126.1(6) . .
C406 N401 Ni4 114.3(6) . .
C403 C402 N401 121.7(10) . .
C403 C402 H402 119.2 . .
N401 C402 H402 119.2 . .
C402 C403 C404 120.4(10) . .
C402 C403 H403 119.8 . .
C404 C403 H403 119.8 . .
C403 C404 C405 119.1(9) . .
C403 C404 H404 120.4 . .
C405 C404 H404 120.4 . .
C406 C405 C404 118.3(10) . .
C406 C405 H405 120.9 . .
C404 C405 H405 120.9 . .
N401 C406 C405 121.3(9) . .
N401 C406 C407 115.0(7) . .
C405 C406 C407 123.6(9) . .
N412 C407 C408 120.2(9) . .
N412 C407 C406 115.4(7) . .
C408 C407 C406 124.4(8) . .
C409 C408 C407 120.3(10) . .
C409 C408 H408 119.9 . .
C407 C408 H408 119.9 . .
C410 C409 C408 118.8(11) . .
C410 C409 H409 120.6 . .
C408 C409 H409 120.6 . .
C409 C410 C411 119.4(10) . .
C409 C410 H410 120.3 . .
C411 C410 H410 120.3 . .
N412 C411 C410 122.6(10) . .
N412 C411 H411 118.7 . .
C410 C411 H411 118.7 . .
C411 N412 C407 118.5(8) . .
C411 N412 Ni4 126.7(6) . .
C407 N412 Ni4 114.1(6) . .
N15 Ni5 N35 90.7(3) . .
N15 Ni5 N501 174.7(3) . .
N35 Ni5 N501 94.6(3) . .
N15 Ni5 N512 95.4(3) . .
N35 Ni5 N512 173.9(3) . .
N501 Ni5 N512 79.3(3) . .
N15 Ni5 N25 92.3(3) . .
N35 Ni5 N25 92.5(3) . .
N501 Ni5 N25 86.9(3) . .
N512 Ni5 N25 87.6(3) . .
N15 Ni5 O513 91.5(3) . .
N35 Ni5 O513 89.8(3) . .
N501 Ni5 O513 89.0(3) . .
N512 Ni5 O513 89.7(3) . .
N25 Ni5 O513 175.5(3) . .
C502 N501 C506 118.3(7) . .
C502 N501 Ni5 126.8(6) . .
C506 N501 Ni5 114.5(6) . .
N501 C502 C503 123.1(9) . .
N501 C502 H502 118.4 . .
C503 C502 H502 118.4 . .
C504 C503 C502 118.5(11) . .
C504 C503 H503 120.8 . .
C502 C503 H503 120.8 . .
C503 C504 C505 119.6(10) . .
C503 C504 H504 120.2 . .
C505 C504 H504 120.2 . .
C504 C505 C506 119.2(10) . .
C504 C505 H505 120.4 . .
C506 C505 H505 120.4 . .
N501 C506 C505 121.2(9) . .
N501 C506 C507 115.3(7) . .
C505 C506 C507 123.5(9) . .
N512 C507 C508 120.2(9) . .
N512 C507 C506 115.6(8) . .
C508 C507 C506 124.2(9) . .
C509 C508 C507 118.9(10) . .
C509 C508 H508 120.5 . .
C507 C508 H508 120.5 . .
C510 C509 C508 120.3(10) . .
C510 C509 H509 119.8 . .
C508 C509 H509 119.8 . .
C509 C510 C511 119.5(11) . .
C509 C510 H510 120.2 . .
C511 C510 H510 120.2 . .
N512 C511 C510 120.9(10) . .
N512 C511 H511 119.6 . .
C510 C511 H511 119.6 . .
C507 N512 C511 120.1(8) . .
C507 N512 Ni5 114.7(6) . .
C511 N512 Ni5 124.9(6) . .
N52 Ni6 N52 180.0(4) 2_775 .
N52 Ni6 N41 91.5(3) 2_775 .
N52 Ni6 N41 88.5(3) . .
N52 Ni6 N41 88.5(3) 2_775 2_775
N52 Ni6 N41 91.5(3) . 2_775
N41 Ni6 N41 180.000(1) . 2_775
N52 Ni6 N61 90.9(3) 2_775 .
N52 Ni6 N61 89.1(3) . .
N41 Ni6 N61 91.8(3) . .
N41 Ni6 N61 88.2(3) 2_775 .
N52 Ni6 N61 89.1(3) 2_775 2_775
N52 Ni6 N61 90.9(3) . 2_775
N41 Ni6 N61 88.2(3) . 2_775
N41 Ni6 N61 91.8(3) 2_775 2_775
N61 Ni6 N61 180.0(4) . 2_775
N42 Ni7 N51 93.5(3) . 2_775
N42 Ni7 N701 165.7(3) . .
N51 Ni7 N701 95.5(3) 2_775 .
N42 Ni7 N62 94.4(3) . .
N51 Ni7 N62 90.7(3) 2_775 .
N701 Ni7 N62 96.7(3) . .
N42 Ni7 N712 91.5(3) . .
N51 Ni7 N712 175.0(3) 2_775 .
N701 Ni7 N712 79.5(3) . .
N62 Ni7 N712 89.8(3) . .
N42 Ni7 O713 84.3(3) . .
N51 Ni7 O713 88.6(3) 2_775 .
N701 Ni7 O713 84.7(3) . .
N62 Ni7 O713 178.5(3) . .
N712 Ni7 O713 91.1(3) . .
C702 N701 C706 120.5(9) . .
C702 N701 Ni7 125.8(7) . .
C706 N701 Ni7 113.2(6) . .
N701 C702 C703 122.1(12) . .
N701 C702 H702 119.0 . .
C703 C702 H702 119.0 . .
C704 C703 C702 119.1(13) . .
C704 C703 H703 120.5 . .
C702 C703 H703 120.5 . .
C703 C704 C705 119.5(10) . .
C703 C704 H704 120.2 . .
C705 C704 H704 120.2 . .
C704 C705 C706 121.1(11) . .
C704 C705 H705 119.4 . .
C706 C705 H705 119.4 . .
N701 C706 C705 117.6(10) . .
N701 C706 C707 117.2(8) . .
C705 C706 C707 125.2(10) . .
N712 C707 C708 119.1(11) . .
N712 C707 C706 115.8(8) . .
C708 C707 C706 125.1(10) . .
C707 C708 C709 119.5(12) . .
C707 C708 H708 120.3 . .
C709 C708 H708 120.3 . .
C710 C709 C708 121.6(12) . .
C710 C709 H709 119.2 . .
C708 C709 H709 119.2 . .
C709 C710 C711 116.7(12) . .
C709 C710 H710 121.6 . .
C711 C710 H710 121.6 . .
N712 C711 C710 122.6(11) . .
N712 C711 H711 118.7 . .
C710 C711 H711 118.7 . .
C711 N712 C707 120.3(9) . .
C711 N712 Ni7 126.0(7) . .
C707 N712 Ni7 113.7(6) . .
N63 Ni8 N812 173.7(3) . .
N63 Ni8 N801 94.4(3) . .
N812 Ni8 N801 79.3(3) . .
N63 Ni8 N43 91.1(3) . .
N812 Ni8 N43 95.2(3) . .
N801 Ni8 N43 174.0(3) . .
N63 Ni8 N53 91.2(3) . .
N812 Ni8 N53 89.5(3) . .
N801 Ni8 N53 87.1(3) . .
N43 Ni8 N53 90.6(3) . .
N63 Ni8 O813 90.1(3) . .
N812 Ni8 O813 89.3(3) . .
N801 Ni8 O813 93.0(3) . .
N43 Ni8 O813 89.2(3) . .
N53 Ni8 O813 178.8(3) . .
C802 N801 C806 117.5(9) . .
C802 N801 Ni8 127.5(7) . .
C806 N801 Ni8 114.2(6) . .
N801 C802 C803 123.2(12) . .
N801 C802 H802 118.4 . .
C803 C802 H802 118.4 . .
C804 C803 C802 117.4(12) . .
C804 C803 H803 121.3 . .
C802 C803 H803 121.3 . .
C805 C804 C803 121.3(12) . .
C805 C804 H804 119.4 . .
C803 C804 H804 119.4 . .
C804 C805 C806 118.1(13) . .
C804 C805 H805 120.9 . .
C806 C805 H805 120.9 . .
N801 C806 C805 122.4(11) . .
N801 C806 C807 115.0(8) . .
C805 C806 C807 122.6(11) . .
N812 C807 C808 120.7(10) . .
N812 C807 C806 115.2(9) . .
C808 C807 C806 123.9(10) . .
C809 C808 C807 119.7(12) . .
C809 C808 H808 120.1 . .
C807 C808 H808 120.1 . .
C810 C809 C808 119.7(12) . .
C810 C809 H809 120.2 . .
C808 C809 H809 120.2 . .
C809 C810 C811 120.4(12) . .
C809 C810 H810 119.8 . .
C811 C810 H810 119.8 . .
N812 C811 C810 120.8(11) . .
N812 C811 H811 119.6 . .
C810 C811 H811 119.6 . .
C811 N812 C807 118.5(9) . .
C811 N812 Ni8 126.8(7) . .
C807 N812 Ni8 114.6(6) . .
N44 Ni9 N64 89.9(3) . .
N44 Ni9 N901 89.7(3) . .
N64 Ni9 N901 173.2(3) . .
N44 Ni9 N54 91.7(3) . .
N64 Ni9 N54 91.3(3) . .
N901 Ni9 N54 95.4(3) . .
N44 Ni9 N912 94.4(3) . .
N64 Ni9 N912 94.7(3) . .
N901 Ni9 N912 78.7(4) . .
N54 Ni9 N912 171.5(3) . .
N44 Ni9 O913 174.6(3) . .
N64 Ni9 O913 91.0(3) . .
N901 Ni9 O913 90.0(3) . .
N54 Ni9 O913 83.0(3) . .
N912 Ni9 O913 90.8(3) . .
C902 N901 C906 120.4(10) . .
C902 N901 Ni9 125.8(8) . .
C906 N901 Ni9 113.7(8) . .
N901 C902 C903 121.7(14) . .
N901 C902 H902 119.1 . .
C903 C902 H902 119.1 . .
C904 C903 C902 116.7(16) . .
C904 C903 H903 121.6 . .
C902 C903 H903 121.6 . .
C905 C904 C903 121.1(16) . .
C905 C904 H904 119.4 . .
C903 C904 H904 119.4 . .
C904 C905 C906 122.6(16) . .
C904 C905 H905 118.7 . .
C906 C905 H905 118.7 . .
N901 C906 C905 117.3(13) . .
N901 C906 C907 116.8(9) . .
C905 C906 C907 125.8(12) . .
N912 C907 C908 120.3(12) . .
N912 C907 C906 114.9(9) . .
C908 C907 C906 124.8(11) . .
C909 C908 C907 122.1(13) . .
C909 C908 H908 119.0 . .
C907 C908 H908 119.0 . .
C908 C909 C910 117.3(12) . .
C908 C909 H909 121.3 . .
C910 C909 H909 121.3 . .
C909 C910 C911 120.0(13) . .
C909 C910 H910 120.0 . .
C911 C910 H910 120.0 . .
N912 C911 C910 122.1(12) . .
N912 C911 H911 118.9 . .
C910 C911 H911 118.9 . .
C907 N912 C911 118.0(9) . .
C907 N912 Ni9 115.9(7) . .
C911 N912 Ni9 126.0(7) . .
N45 Ni10 N55 92.7(3) . .
N45 Ni10 N101 94.0(3) . .
N55 Ni10 N101 170.4(3) . .
N45 Ni10 N112 171.0(3) . .
N55 Ni10 N112 94.5(3) . .
N101 Ni10 N112 78.3(3) . .
N45 Ni10 N65 90.5(3) . .
N55 Ni10 N65 92.6(3) . .
N101 Ni10 N65 94.2(3) . .
N112 Ni10 N65 94.5(3) . .
N45 Ni10 O113 87.4(3) . .
N55 Ni10 O113 86.7(3) . .
N101 Ni10 O113 86.7(3) . .
N112 Ni10 O113 87.6(3) . .
N65 Ni10 O113 177.8(3) . .
C106 N101 C102 119.7(10) . .
C106 N101 Ni10 114.9(7) . .
C102 N101 Ni10 125.2(7) . .
N101 C102 C103 120.9(12) . .
N101 C102 H102 119.6 . .
C103 C102 H102 119.6 . .
C104 C103 C102 118.7(14) . .
C104 C103 H103 120.7 . .
C102 C103 H103 120.7 . .
C105 C104 C103 120.7(13) . .
C105 C104 H104 119.7 . .
C103 C104 H104 119.7 . .
C104 C105 C106 119.5(13) . .
C104 C105 H105 120.3 . .
C106 C105 H105 120.3 . .
N101 C106 C105 120.5(12) . .
N101 C106 C107 115.7(9) . .
C105 C106 C107 123.8(11) . .
N112 C107 C108 118.9(12) . .
N112 C107 C106 115.5(9) . .
C108 C107 C106 125.5(11) . .
C109 C108 C107 120.6(13) . .
C109 C108 H108 119.7 . .
C107 C108 H108 119.7 . .
C108 C109 C110 121.2(14) . .
C108 C109 H109 119.4 . .
C110 C109 H109 119.4 . .
C109 C110 C111 117.8(15) . .
C109 C110 H110 121.1 . .
C111 C110 H110 121.1 . .
N112 C111 C110 121.6(13) . .
N112 C111 H111 119.2 . .
C110 C111 H111 119.2 . .
C111 N112 C107 119.8(9) . .
C111 N112 Ni10 125.1(8) . .
C107 N112 Ni10 114.9(7) . .
O15W O12W O22W 10(6) . .
O12W O15W O22W 162(10) . .
O18W O17W O24W 55(10) . .
O17W O18W O24W 90(10) . .
O15W O22W O12W 8(6) . .
O18W O24W O17W 35(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C17 2.130(12) .
W1 C15 2.160(8) .
W1 C13 2.167(9) .
W1 C11 2.173(8) .
W1 C14 2.175(9) .
W1 C12 2.183(8) .
W1 C18 2.183(11) .
W1 C16 2.184(8) .
C11 N11 1.137(9) .
N11 Ni1 2.055(6) .
C12 N12 1.136(9) .
N12 Ni2 2.082(7) 2_666
C13 N13 1.150(10) .
N13 Ni3 2.084(7) .
C14 N14 1.133(10) .
N14 Ni4 2.080(8) .
C15 N15 1.134(10) .
N15 Ni5 2.062(7) .
C16 N16 1.137(11) .
C17 N17 1.160(14) .
C18 N18 1.114(14) .
W2 C21 2.142(8) .
W2 C28 2.151(8) .
W2 C27 2.153(9) .
W2 C23 2.163(8) .
W2 C22 2.172(9) .
W2 C26 2.181(9) .
W2 C24 2.183(9) .
W2 C25 2.190(8) .
C21 N21 1.154(9) .
N21 Ni1 2.051(6) .
C22 N22 1.137(10) .
N22 Ni2 2.057(7) .
C23 N23 1.140(9) 2_666
N23 C23 1.140(9) 2_666
N23 Ni3 2.055(7) .
C24 N24 1.146(10) .
N24 Ni4 2.080(7) .
C25 N25 1.119(10) .
N25 Ni5 2.095(7) .
C26 N26 1.146(11) .
C27 N27 1.131(11) .
C28 N28 1.162(11) .
W3 C36 2.140(9) .
W3 C37 2.145(8) .
W3 C31 2.149(8) .
W3 C34 2.151(8) .
W3 C35 2.154(8) .
W3 C32 2.157(9) .
W3 C38 2.166(9) .
W3 C33 2.171(9) .
C31 N31 1.153(9) .
N31 Ni1 2.042(7) .
C32 N32 1.150(10) .
N32 Ni2 2.063(7) .
C33 N33 1.139(10) .
N33 Ni3 2.079(8) .
C34 N34 1.149(9) .
N34 Ni4 2.042(7) 2_666
C35 N35 1.136(10) .
N35 Ni5 2.064(7) .
C36 N36 1.167(12) .
C37 N37 1.161(11) .
C38 N38 1.148(11) .
W4 C46 2.145(8) .
W4 C48 2.154(8) .
W4 C43 2.158(8) .
W4 C41 2.163(8) .
W4 C42 2.166(9) .
W4 C44 2.168(9) .
W4 C47 2.180(9) .
W4 C45 2.184(10) .
C41 N41 1.140(9) .
N41 Ni6 2.061(7) .
C42 N42 1.142(10) .
N42 Ni7 2.045(7) .
C43 N43 1.138(10) .
N43 Ni8 2.074(8) .
C44 N44 1.144(10) 2_775
N44 C44 1.144(10) 2_775
N44 Ni9 2.047(7) .
C45 N45 1.138(11) 2_775
N45 C45 1.138(11) 2_775
N45 Ni10 2.049(8) .
C46 N46 1.151(11) .
C47 N47 1.113(11) 1_655
N47 C47 1.113(11) 1_455
C48 N48 1.144(11) .
W5 C57A 2.12(3) .
W5 C58B 2.14(4) .
W5 C52 2.144(9) .
W5 C56 2.147(11) .
W5 C54 2.157(10) 2_775
W5 C55 2.158(9) .
W5 C51 2.163(9) .
W5 C53 2.169(9) .
W5 C58A 2.18(3) .
W5 C57B 2.19(3) .
C51 N51 1.132(11) .
N51 Ni7 2.052(8) 2_775
C52 N52 1.145(10) .
N52 Ni6 2.019(7) .
C53 N53 1.132(10) .
N53 Ni8 2.094(7) .
C54 N54 1.147(11) .
C54 W5 2.157(10) 2_775
N54 Ni9 2.078(8) .
C55 N55 1.153(11) .
N55 Ni10 2.079(8) .
C56 N56 1.152(14) .
C57A N57A 1.21(3) .
C57B N57B 1.24(3) .
C58A N58A 1.15(4) .
C58B N58B 1.28(5) .
W6 C63 2.141(8) .
W6 C68 2.151(9) .
W6 C62 2.163(9) .
W6 C65 2.166(9) .
W6 C67 2.174(9) .
W6 C61 2.174(7) .
W6 C64 2.187(9) .
W6 C66 2.200(9) .
C61 N61 1.125(9) .
N61 Ni6 2.068(6) .
C62 N62 1.150(10) .
N62 Ni7 2.076(8) .
C63 N63 1.170(10) .
N63 Ni8 2.048(8) .
C64 N64 1.122(10) .
N64 Ni9 2.069(7) .
C65 N65 1.146(10) .
N65 Ni10 2.092(8) .
C66 N66 1.121(11) .
C67 N67 1.124(11) .
C68 N68 1.116(12) .
Ni1 N31 2.042(7) 2_666
Ni1 N21 2.051(6) 2_666
Ni1 N11 2.055(6) 2_666
Ni2 N201 2.068(7) .
Ni2 N12 2.082(7) 2_666
Ni2 N212 2.091(7) .
Ni2 O213 2.145(6) .
N201 C202 1.340(12) .
N201 C206 1.370(12) .
C202 C203 1.385(14) .
C202 H202 0.9300 .
C203 C204 1.387(19) .
C203 H203 0.9300 .
C204 C205 1.311(18) .
C204 H204 0.9300 .
C205 C206 1.406(13) .
C205 H205 0.9300 .
C206 C207 1.464(14) .
C207 N212 1.339(11) .
C207 C208 1.387(15) .
C208 C209 1.402(17) .
C208 H208 0.9300 .
C209 C210 1.333(17) .
C209 H209 0.9300 .
C210 C211 1.373(15) .
C210 H210 0.9300 .
C211 N212 1.338(12) .
C211 H211 0.9300 .
Ni3 N312 2.083(7) .
Ni3 N301 2.088(7) .
Ni3 O313 2.116(6) .
N301 C302 1.335(11) .
N301 C306 1.344(11) .
C302 C303 1.398(14) .
C302 H302 0.9300 .
C303 C304 1.387(16) .
C303 H303 0.9300 .
C304 C305 1.366(15) .
C304 H304 0.9300 .
C305 C306 1.365(13) .
C305 H305 0.9300 .
C306 C307 1.480(13) .
C307 N312 1.349(12) .
C307 C308 1.390(14) .
C308 C309 1.38(2) .
C308 H308 0.9300 .
C309 C310 1.32(2) .
C309 H309 0.9300 .
C310 C311 1.416(19) .
C310 H310 0.9300 .
C311 N312 1.330(13) .
C311 H311 0.9300 .
Ni4 N34 2.042(7) 2_666
Ni4 N401 2.080(7) .
Ni4 N412 2.081(7) .
Ni4 O413 2.181(7) .
N401 C402 1.347(11) .
N401 C406 1.354(11) .
C402 C403 1.340(13) .
C402 H402 0.9300 .
C403 C404 1.367(15) .
C403 H403 0.9300 .
C404 C405 1.393(15) .
C404 H404 0.9300 .
C405 C406 1.374(12) .
C405 H405 0.9300 .
C406 C407 1.480(13) .
C407 N412 1.349(10) .
C407 C408 1.392(13) .
C408 C409 1.361(15) .
C408 H408 0.9300 .
C409 C410 1.353(16) .
C409 H409 0.9300 .
C410 C411 1.375(14) .
C410 H410 0.9300 .
C411 N412 1.328(11) .
C411 H411 0.9300 .
Ni5 N501 2.072(7) .
Ni5 N512 2.074(7) .
Ni5 O513 2.122(6) .
N501 C502 1.337(11) .
N501 C506 1.346(11) .
C502 C503 1.368(13) .
C502 H502 0.9300 .
C503 C504 1.363(15) .
C503 H503 0.9300 .
C504 C505 1.376(15) .
C504 H504 0.9300 .
C505 C506 1.380(13) .
C505 H505 0.9300 .
C506 C507 1.496(13) .
C507 N512 1.333(11) .
C507 C508 1.406(13) .
C508 C509 1.367(15) .
C508 H508 0.9300 .
C509 C510 1.335(16) .
C509 H509 0.9300 .
C510 C511 1.396(14) .
C510 H510 0.9300 .
C511 N512 1.337(11) .
C511 H511 0.9300 .
Ni6 N52 2.019(7) 2_775
Ni6 N41 2.061(7) 2_775
Ni6 N61 2.068(6) 2_775
Ni7 N51 2.052(8) 2_775
Ni7 N701 2.067(7) .
Ni7 N712 2.098(7) .
Ni7 O713 2.158(7) .
N701 C702 1.306(13) .
N701 C706 1.362(12) .
C702 C703 1.392(14) .
C702 H702 0.9300 .
C703 C704 1.331(18) .
C703 H703 0.9300 .
C704 C705 1.358(17) .
C704 H704 0.9300 .
C705 C706 1.398(13) .
C705 H705 0.9300 .
C706 C707 1.453(15) .
C707 N712 1.346(12) .
C707 C708 1.359(15) .
C708 C709 1.374(19) .
C708 H708 0.9300 .
C709 C710 1.322(19) .
C709 H709 0.9300 .
C710 C711 1.391(15) .
C710 H710 0.9300 .
C711 N712 1.308(13) .
C711 H711 0.9300 .
Ni8 N812 2.049(7) .
Ni8 N801 2.069(7) .
Ni8 O813 2.148(6) .
N801 C802 1.336(12) .
N801 C806 1.351(13) .
C802 C803 1.377(16) .
C802 H802 0.9300 .
C803 C804 1.367(19) .
C803 H803 0.9300 .
C804 C805 1.354(18) .
C804 H804 0.9300 .
C805 C806 1.377(15) .
C805 H805 0.9300 .
C806 C807 1.479(14) .
C807 N812 1.359(13) .
C807 C808 1.381(15) .
C808 C809 1.355(18) .
C808 H808 0.9300 .
C809 C810 1.347(19) .
C809 H809 0.9300 .
C810 C811 1.370(16) .
C810 H810 0.9300 .
C811 N812 1.356(12) .
C811 H811 0.9300 .
Ni9 N901 2.075(8) .
Ni9 N912 2.079(7) .
Ni9 O913 2.153(7) .
N901 C902 1.302(15) .
N901 C906 1.366(14) .
C902 C903 1.42(2) .
C902 H902 0.9300 .
C903 C904 1.36(3) .
C903 H903 0.9300 .
C904 C905 1.28(2) .
C904 H904 0.9300 .
C905 C906 1.397(18) .
C905 H905 0.9300 .
C906 C907 1.456(17) .
C907 N912 1.331(12) .
C907 C908 1.391(16) .
C908 C909 1.337(19) .
C908 H908 0.9300 .
C909 C910 1.35(2) .
C909 H909 0.9300 .
C910 C911 1.384(16) .
C910 H910 0.9300 .
C911 N912 1.334(13) .
C911 H911 0.9300 .
Ni10 N101 2.082(8) .
Ni10 N112 2.087(8) .
Ni10 O113 2.147(7) .
N101 C106 1.345(13) .
N101 C102 1.352(14) .
C102 C103 1.379(17) .
C102 H102 0.9300 .
C103 C104 1.37(2) .
C103 H103 0.9300 .
C104 C105 1.34(2) .
C104 H104 0.9300 .
C105 C106 1.384(15) .
C105 H105 0.9300 .
C106 C107 1.471(16) .
C107 N112 1.345(12) .
C107 C108 1.395(16) .
C108 C109 1.30(2) .
C108 H108 0.9300 .
C109 C110 1.36(2) .
C109 H109 0.9300 .
C110 C111 1.383(17) .
C110 H110 0.9300 .
C111 N112 1.323(14) .
C111 H111 0.9300 .
O10W O21W 0.72(2) .
O12W O15W 0.56(5) .
O12W O22W 1.22(7) .
O14W O16W 1.45(7) .
O15W O22W 0.67(6) .
O17W O18W 0.71(10) .
O17W O24W 1.24(11) .
O18W O24W 1.02(9) .
O19W O20W 1.63(6) .
