#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:13:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180417 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208688.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_7208688
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            'C208 H232 N64 Ni9 O23 W6'
_chemical_formula_weight         5627.84
_chemical_name_common            (Ni(Ni(4,4'dtbpy)(H2O))8(W(CN)8)6)*17H2O
_chemical_name_systematic
;
{Ni[Ni(4,4'dtbpy)(H2O)]8[W(CN)8]6}*17H2O
;
_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                105.60
_cell_angle_beta                 111.6140(10)
_cell_angle_gamma                98.0810(10)
_cell_formula_units_Z            1
_cell_length_a                   20.2904(2)
_cell_length_b                   20.3359(2)
_cell_length_c                   21.3903(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7615.02(17)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54204
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.6742
_exptl_absorpt_correction_T_min  0.4350
_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    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.417
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1402
_refine_ls_number_reflns         33881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0583P)²+20.7765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                21982
_reflns_number_total             33881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25537e.txt
_cod_data_source_block           4
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_database_code               7208688
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 0.718278(14) 0.600284(13) 0.441211(16) 0.03650(7) Uani 1 1 d .
W2 W 0.301214(15) 0.470198(14) 0.241920(16) 0.04017(8) Uani 1 1 d .
W3 W 0.503157(14) 0.233553(12) 0.389339(16) 0.03633(7) Uani 1 1 d .
Ni1 Ni 0.5000 0.5000 0.5000 0.0295(2) Uani 1 2 d S
Ni2 Ni 0.49831(5) 0.72099(4) 0.35189(6) 0.0438(2) Uani 1 1 d .
Ni3 Ni 0.22656(5) 0.23803(4) 0.29532(5) 0.0423(2) Uani 1 1 d .
Ni4 Ni 0.52660(5) 0.37490(5) 0.21792(5) 0.0442(2) Uani 1 1 d .
Ni5 Ni 0.77827(5) 0.39808(5) 0.55448(6) 0.0442(2) Uani 1 1 d .
C11 C 0.6328(3) 0.5607(3) 0.4688(4) 0.0370(15) Uani 1 1 d .
N11 N 0.5869(3) 0.5384(3) 0.4819(3) 0.0392(13) Uani 1 1 d .
C12 C 0.6288(4) 0.6470(4) 0.4020(5) 0.0476(18) Uani 1 1 d .
N12 N 0.5819(4) 0.6735(3) 0.3825(4) 0.0511(16) Uani 1 1 d .
C13 C 0.7534(4) 0.6601(4) 0.5538(4) 0.0438(17) Uani 1 1 d .
N13 N 0.7695(3) 0.6964(3) 0.6113(4) 0.0466(15) Uani 1 1 d .
C14 C 0.6460(4) 0.5048(4) 0.3533(4) 0.0445(16) Uani 1 1 d .
N14 N 0.6046(4) 0.4553(3) 0.3068(4) 0.0507(15) Uani 1 1 d .
C15 C 0.7445(4) 0.5155(4) 0.4811(4) 0.0435(17) Uani 1 1 d .
N15 N 0.7554(3) 0.4701(3) 0.5021(4) 0.0516(16) Uani 1 1 d .
C16 C 0.7690(5) 0.7100(4) 0.4594(5) 0.056(2) Uani 1 1 d .
N16 N 0.7941(4) 0.7673(4) 0.4694(5) 0.072(2) Uani 1 1 d .
C17 C 0.8322(5) 0.6069(5) 0.4687(6) 0.064(2) Uani 1 1 d .
N17 N 0.8947(4) 0.6113(5) 0.4849(7) 0.106(4) Uani 1 1 d .
C18 C 0.7272(5) 0.6037(5) 0.3445(6) 0.070(3) Uani 1 1 d .
N18 N 0.7302(6) 0.6079(6) 0.2924(5) 0.094(3) Uani 1 1 d .
C21 C 0.3851(4) 0.4842(3) 0.3456(4) 0.0401(15) Uani 1 1 d .
N21 N 0.4283(3) 0.4928(3) 0.4004(3) 0.0381(12) Uani 1 1 d .
C22 C 0.3788(4) 0.5727(4) 0.2800(4) 0.0452(17) Uani 1 1 d .
N22 N 0.4208(4) 0.6257(3) 0.3026(4) 0.0535(17) Uani 1 1 d .
C23 C 0.2833(4) 0.3723(4) 0.2612(4) 0.0489(18) Uani 1 1 d .
N23 N 0.2700(4) 0.3221(4) 0.2735(4) 0.0619(19) Uani 1 1 d .
C24 C 0.3932(4) 0.4404(4) 0.2257(4) 0.0486(18) Uani 1 1 d .
N24 N 0.4427(4) 0.4226(4) 0.2203(4) 0.0553(17) Uani 1 1 d .
C25 C 0.2673(4) 0.5227(4) 0.3222(4) 0.0478(18) Uani 1 1 d .
N25 N 0.2497(4) 0.5484(4) 0.3664(4) 0.0554(17) Uani 1 1 d .
C26 C 0.1835(5) 0.4273(7) 0.2000(6) 0.086(4) Uani 1 1 d .
N26 N 0.1231(5) 0.4013(8) 0.1821(7) 0.150(6) Uani 1 1 d .
C27 C 0.2637(7) 0.4021(8) 0.1317(6) 0.100(4) Uani 1 1 d .
N27 N 0.2425(8) 0.3644(10) 0.0744(7) 0.178(8) Uani 1 1 d .
C28 C 0.2533(9) 0.5323(7) 0.1809(8) 0.152(8) Uani 1 1 d .
N28 N 0.2280(11) 0.5683(8) 0.1527(11) 0.277(16) Uani 1 1 d .
C31 C 0.5005(3) 0.3410(3) 0.4337(4) 0.0336(14) Uani 1 1 d .
N31 N 0.5020(3) 0.3982(3) 0.4577(3) 0.0399(13) Uani 1 1 d .
C32 C 0.5091(4) 0.2499(4) 0.4968(5) 0.0472(18) Uani 1 1 d .
N32 N 0.5117(4) 0.2622(3) 0.5531(4) 0.0483(15) Uani 1 1 d .
C33 C 0.3891(4) 0.2277(3) 0.3661(4) 0.0432(16) Uani 1 1 d .
N33 N 0.3284(3) 0.2274(3) 0.3490(4) 0.0539(17) Uani 1 1 d .
C34 C 0.5078(4) 0.2892(4) 0.3179(4) 0.0443(17) Uani 1 1 d .
N34 N 0.5098(4) 0.3182(3) 0.2793(3) 0.0489(15) Uani 1 1 d .
C35 C 0.6159(4) 0.2943(4) 0.4596(4) 0.0417(16) Uani 1 1 d .
N35 N 0.6744(3) 0.3293(3) 0.4958(4) 0.0536(17) Uani 1 1 d .
C36 C 0.4881(5) 0.1317(3) 0.4029(5) 0.056(2) Uani 1 1 d .
N36 N 0.4778(5) 0.0771(4) 0.4060(5) 0.081(3) Uani 1 1 d .
C37 C 0.4341(5) 0.1593(4) 0.2811(5) 0.056(2) Uani 1 1 d .
N37 N 0.3980(5) 0.1229(4) 0.2228(4) 0.077(2) Uani 1 1 d .
C38 C 0.5751(5) 0.1858(4) 0.3490(5) 0.057(2) Uani 1 1 d .
N38 N 0.6119(5) 0.1620(4) 0.3248(5) 0.074(2) Uani 1 1 d .
N201 N 0.5665(3) 0.8218(3) 0.3970(4) 0.0483(15) Uani 1 1 d .
C202 C 0.6367(4) 0.8404(4) 0.4400(5) 0.062(2) Uani 1 1 d .
H202 H 0.6603 0.8053 0.4477 0.074 Uiso 1 1 calc R
C203 C 0.6770(5) 0.9110(5) 0.4744(6) 0.075(3) Uani 1 1 d .
H203 H 0.7267 0.9224 0.5049 0.091 Uiso 1 1 calc R
C204 C 0.6439(5) 0.9645(5) 0.4639(6) 0.074(3) Uani 1 1 d .
C205 C 0.5703(5) 0.9434(4) 0.4177(5) 0.064(3) Uani 1 1 d .
H205 H 0.5456 0.9775 0.4087 0.077 Uiso 1 1 calc R
C206 C 0.5333(4) 0.8741(4) 0.3854(5) 0.0510(19) Uani 1 1 d .
C207 C 0.4534(4) 0.8473(4) 0.3341(4) 0.0497(18) Uani 1 1 d .
C208 C 0.4121(5) 0.8900(5) 0.3060(6) 0.071(3) Uani 1 1 d .
H208 H 0.4337 0.9382 0.3207 0.085 Uiso 1 1 calc R
C209 C 0.3391(5) 0.8615(5) 0.2562(6) 0.077(3) Uani 1 1 d .
C210 C 0.3110(5) 0.7906(5) 0.2390(7) 0.086(4) Uani 1 1 d .
H210 H 0.2623 0.7690 0.2063 0.104 Uiso 1 1 calc R
C211 C 0.3535(5) 0.7504(5) 0.2691(6) 0.076(3) Uani 1 1 d .
H211 H 0.3320 0.7025 0.2564 0.091 Uiso 1 1 calc R
N212 N 0.4235(3) 0.7770(3) 0.3153(4) 0.0501(16) Uani 1 1 d .
C213 C 0.6835(7) 1.0426(5) 0.5016(9) 0.120(6) Uani 1 1 d .
C214 C 0.7643(8) 1.0542(7) 0.5516(10) 0.162(9) Uani 1 1 d .
H21G H 0.7881 1.0301 0.5247 0.244 Uiso 1 1 calc R
H21H H 0.7669 1.0357 0.5890 0.244 Uiso 1 1 calc R
H21I H 0.7887 1.1040 0.5724 0.244 Uiso 1 1 calc R
C215 C 0.6442(10) 1.0802(7) 0.5435(9) 0.159(9) Uani 1 1 d .
H21A H 0.6699 1.1296 0.5671 0.239 Uiso 1 1 calc R
H21B H 0.6436 1.0595 0.5787 0.239 Uiso 1 1 calc R
H21C H 0.5947 1.0751 0.5111 0.239 Uiso 1 1 calc R
C216 C 0.6788(9) 1.0781(7) 0.4464(10) 0.166(9) Uani 1 1 d .
H21D H 0.7027 1.0574 0.4179 0.248 Uiso 1 1 calc R
H21E H 0.7026 1.1279 0.4705 0.248 Uiso 1 1 calc R
H21F H 0.6281 1.0715 0.4158 0.248 Uiso 1 1 calc R
C217 C 0.2961(6) 0.9086(6) 0.2237(9) 0.113(6) Uani 1 1 d .
C218 C 0.3348(10) 0.9401(11) 0.1844(12) 0.178(10) Uani 1 1 d .
H21M H 0.3849 0.9652 0.2173 0.267 Uiso 1 1 calc R
H21N H 0.3097 0.9721 0.1661 0.267 Uiso 1 1 calc R
H21O H 0.3340 0.9026 0.1454 0.267 Uiso 1 1 calc R
C219 C 0.2976(10) 0.9729(9) 0.2820(11) 0.189(11) Uani 1 1 d .
H21J H 0.3477 0.9985 0.3141 0.284 Uiso 1 1 calc R
H21K H 0.2731 0.9572 0.3082 0.284 Uiso 1 1 calc R
H21L H 0.2730 1.0033 0.2600 0.284 Uiso 1 1 calc R
C220 C 0.2176(8) 0.8675(9) 0.1709(13) 0.233(15) Uani 1 1 d .
H22F H 0.2180 0.8272 0.1354 0.350 Uiso 1 1 calc R
H22G H 0.1936 0.8976 0.1479 0.350 Uiso 1 1 calc R
H22H H 0.1916 0.8519 0.1960 0.350 Uiso 1 1 calc R
O221 O 0.5128(4) 0.7089(4) 0.2555(4) 0.0786(19) Uani 1 1 d .
C222 C 0.4565(16) 0.6757(12) 0.1798(11) 0.197(10) Uani 1 1 d .
H22A H 0.4091 0.6597 0.1799 0.237 Uiso 1 1 calc R
H22B H 0.4685 0.6342 0.1567 0.237 Uiso 1 1 calc R
C223 C 0.4491(19) 0.7237(17) 0.1354(14) 0.30(2) Uani 1 1 d .
H22C H 0.4110 0.6986 0.0879 0.457 Uiso 1 1 calc R
H22D H 0.4949 0.7379 0.1328 0.457 Uiso 1 1 calc R
H22E H 0.4367 0.7649 0.1575 0.457 Uiso 1 1 calc R
N301 N 0.1703(3) 0.1460(3) 0.2976(3) 0.0456(14) Uani 1 1 d .
C302 C 0.1533(5) 0.1399(4) 0.3497(5) 0.062(2) Uani 1 1 d .
H302 H 0.1703 0.1792 0.3913 0.074 Uiso 1 1 calc R
C303 C 0.1109(5) 0.0773(5) 0.3456(5) 0.068(3) Uani 1 1 d .
H303 H 0.1024 0.0747 0.3847 0.082 Uiso 1 1 calc R
C304 C 0.0822(5) 0.0203(4) 0.2839(5) 0.062(2) Uani 1 1 d .
C305 C 0.1001(4) 0.0267(4) 0.2292(5) 0.055(2) Uani 1 1 d .
H305 H 0.0826 -0.0119 0.1869 0.066 Uiso 1 1 calc R
C306 C 0.1440(4) 0.0899(3) 0.2361(4) 0.0446(17) Uani 1 1 d .
C307 C 0.1674(4) 0.1003(4) 0.1810(4) 0.0460(17) Uani 1 1 d .
C308 C 0.1478(4) 0.0486(4) 0.1145(5) 0.056(2) Uani 1 1 d .
H308 H 0.1168 0.0045 0.1022 0.067 Uiso 1 1 calc R
C309 C 0.1735(5) 0.0619(6) 0.0669(5) 0.067(3) Uani 1 1 d .
C310 C 0.2201(6) 0.1272(5) 0.0874(5) 0.069(2) Uani 1 1 d .
H310 H 0.2398 0.1379 0.0572 0.083 Uiso 1 1 calc R
C311 C 0.2375(5) 0.1773(5) 0.1538(5) 0.069(3) Uani 1 1 d .
H311 H 0.2686 0.2217 0.1671 0.083 Uiso 1 1 calc R
N312 N 0.2114(3) 0.1644(3) 0.1991(4) 0.0504(15) Uani 1 1 d .
C313 C 0.0296(6) -0.0479(5) 0.2730(7) 0.082(3) Uani 1 1 d .
C314 C -0.0444(8) -0.0508(12) 0.2258(13) 0.221(14) Uani 1 1 d .
H31J H -0.0450 -0.0466 0.1820 0.331 Uiso 1 1 calc R
H31K H -0.0598 -0.0125 0.2489 0.331 Uiso 1 1 calc R
H31L H -0.0773 -0.0951 0.2155 0.331 Uiso 1 1 calc R
C315 C 0.0342(11) -0.0532(10) 0.3434(10) 0.192(11) Uani 1 1 d .
H31M H 0.0843 -0.0489 0.3740 0.288 Uiso 1 1 calc R
H31N H 0.0037 -0.0982 0.3349 0.288 Uiso 1 1 calc R
H31O H 0.0176 -0.0158 0.3662 0.288 Uiso 1 1 calc R
C316 C 0.0538(15) -0.1113(7) 0.2430(18) 0.268(18) Uani 1 1 d .
H31G H 0.1023 -0.1083 0.2762 0.402 Uiso 1 1 calc R
H31H H 0.0542 -0.1121 0.1981 0.402 Uiso 1 1 calc R
H31I H 0.0202 -0.1539 0.2357 0.402 Uiso 1 1 calc R
C317 C 0.1489(7) 0.0035(7) -0.0072(5) 0.084(3) Uani 1 1 d .
C318 C 0.0649(7) -0.0127(8) -0.0488(6) 0.115(5) Uani 1 1 d .
H31D H 0.0521 0.0297 -0.0544 0.173 Uiso 1 1 calc R
H31E H 0.0411 -0.0299 -0.0227 0.173 Uiso 1 1 calc R
H31F H 0.0490 -0.0480 -0.0952 0.173 Uiso 1 1 calc R
C319 C 0.1686(11) -0.0620(8) 0.0009(7) 0.152(8) Uani 1 1 d .
H31A H 0.2210 -0.0518 0.0269 0.228 Uiso 1 1 calc R
H31B H 0.1529 -0.0971 -0.0456 0.228 Uiso 1 1 calc R
H31C H 0.1449 -0.0796 0.0268 0.228 Uiso 1 1 calc R
C320 C 0.1865(11) 0.0303(10) -0.0503(7) 0.156(8) Uani 1 1 d .
H32F H 0.1738 0.0727 -0.0562 0.234 Uiso 1 1 calc R
H32G H 0.1702 -0.0054 -0.0965 0.234 Uiso 1 1 calc R
H32H H 0.2389 0.0404 -0.0247 0.234 Uiso 1 1 calc R
O321 O 0.1215(3) 0.2529(4) 0.2338(4) 0.0763(19) Uani 1 1 d .
C322 C 0.0666(7) 0.2632(9) 0.2559(8) 0.122(5) Uani 1 1 d .
H32A H 0.0735 0.3136 0.2774 0.147 Uiso 1 1 calc R
H32B H 0.0701 0.2419 0.2921 0.147 Uiso 1 1 calc R
C323 C -0.0071(8) 0.2319(17) 0.1954(13) 0.29(2) Uani 1 1 d .
H32C H -0.0439 0.2396 0.2125 0.439 Uiso 1 1 calc R
H32D H -0.0142 0.1819 0.1742 0.439 Uiso 1 1 calc R
H32E H -0.0111 0.2538 0.1600 0.439 Uiso 1 1 calc R
N401 N 0.6005(4) 0.3205(3) 0.1963(4) 0.0534(16) Uani 1 1 d .
C402 C 0.6169(6) 0.2656(5) 0.2150(6) 0.073(3) Uani 1 1 d .
H402 H 0.6046 0.2560 0.2501 0.087 Uiso 1 1 calc R
C403 C 0.6517(6) 0.2220(6) 0.1840(6) 0.079(3) Uani 1 1 d .
H403 H 0.6633 0.1847 0.1994 0.095 Uiso 1 1 calc R
C404 C 0.6690(6) 0.2336(6) 0.1309(7) 0.084(3) Uani 1 1 d .
C405 C 0.6537(6) 0.2930(5) 0.1130(5) 0.073(3) Uani 1 1 d .
H405 H 0.6656 0.3038 0.0782 0.087 Uiso 1 1 calc R
C406 C 0.6210(5) 0.3354(5) 0.1476(5) 0.058(2) Uani 1 1 d .
C407 C 0.6048(5) 0.3999(5) 0.1325(5) 0.061(2) Uani 1 1 d .
C408 C 0.6383(6) 0.4342(6) 0.0996(6) 0.076(3) Uani 1 1 d .
H408 H 0.6700 0.4149 0.0826 0.091 Uiso 1 1 calc R
C409 C 0.6250(7) 0.4959(7) 0.0922(6) 0.087(3) Uani 1 1 d .
C410 C 0.5764(7) 0.5209(6) 0.1162(6) 0.086(3) Uani 1 1 d .
H410 H 0.5646 0.5619 0.1100 0.104 Uiso 1 1 calc R
C411 C 0.5444(6) 0.4859(6) 0.1495(6) 0.077(3) Uani 1 1 d .
H411 H 0.5128 0.5050 0.1667 0.092 Uiso 1 1 calc R
N412 N 0.5576(4) 0.4261(4) 0.1574(4) 0.0563(17) Uani 1 1 d .
C413 C 0.7022(8) 0.1822(8) 0.0931(9) 0.124(6) Uani 1 1 d .
C414 C 0.6506(13) 0.1214(12) 0.0471(18) 0.35(3) Uani 1 1 d .
H41M H 0.6127 0.1313 0.0109 0.527 Uiso 1 1 calc R
H41N H 0.6297 0.0999 0.0728 0.527 Uiso 1 1 calc R
H41O H 0.6728 0.0895 0.0248 0.527 Uiso 1 1 calc R
C415 C 0.7604(16) 0.1626(16) 0.1479(14) 0.264(17) Uani 1 1 d .
H41G H 0.7979 0.2048 0.1826 0.395 Uiso 1 1 calc R
H41H H 0.7820 0.1313 0.1242 0.395 Uiso 1 1 calc R
H41I H 0.7384 0.1394 0.1718 0.395 Uiso 1 1 calc R
C416 C 0.7534(15) 0.2214(11) 0.0683(17) 0.240(16) Uani 1 1 d .
H41J H 0.7867 0.2635 0.1073 0.360 Uiso 1 1 calc R
H41K H 0.7243 0.2343 0.0289 0.360 Uiso 1 1 calc R
H41L H 0.7809 0.1910 0.0533 0.360 Uiso 1 1 calc R
C417 C 0.6605(10) 0.5368(10) 0.0567(9) 0.125(6) Uani 1 1 d .
C418 C 0.6402(12) 0.4893(12) -0.0173(10) 0.176(9) Uani 1 1 d .
H41D H 0.5876 0.4739 -0.0432 0.264 Uiso 1 1 calc R
H41E H 0.6593 0.4489 -0.0157 0.264 Uiso 1 1 calc R
H41F H 0.6606 0.5144 -0.0410 0.264 Uiso 1 1 calc R
C419 C 0.7396(12) 0.5621(19) 0.1047(14) 0.32(3) Uani 1 1 d .
H41A H 0.7467 0.5916 0.1513 0.486 Uiso 1 1 calc R
H41B H 0.7646 0.5890 0.0855 0.486 Uiso 1 1 calc R
H41C H 0.7591 0.5223 0.1086 0.486 Uiso 1 1 calc R
C420 C 0.6349(19) 0.6021(15) 0.0506(17) 0.272(17) Uani 1 1 d .
H42A H 0.5832 0.5883 0.0196 0.408 Uiso 1 1 calc R
H42B H 0.6616 0.6267 0.0311 0.408 Uiso 1 1 calc R
H42C H 0.6434 0.6327 0.0973 0.408 Uiso 1 1 calc R
O421 O 0.4460(4) 0.2917(3) 0.1223(3) 0.0746(19) Uani 1 1 d .
N501 N 0.8196(3) 0.3391(3) 0.4895(4) 0.0506(16) Uani 1 1 d .
C502 C 0.7824(5) 0.2780(5) 0.4353(5) 0.068(3) Uani 1 1 d .
H502 H 0.7313 0.2658 0.4166 0.082 Uiso 1 1 calc R
C503 C 0.8148(5) 0.2319(6) 0.4053(6) 0.083(4) Uani 1 1 d .
H503 H 0.7864 0.1895 0.3680 0.100 Uiso 1 1 calc R
C504 C 0.8906(5) 0.2500(5) 0.4319(6) 0.077(3) Uani 1 1 d .
C505 C 0.9302(5) 0.3139(5) 0.4870(6) 0.069(3) Uani 1 1 d .
H505 H 0.9813 0.3273 0.5058 0.082 Uiso 1 1 calc R
C506 C 0.8936(4) 0.3581(4) 0.5145(5) 0.0511(19) Uani 1 1 d .
C507 C 0.9308(4) 0.4257(4) 0.5749(5) 0.0507(19) Uani 1 1 d .
C508 C 1.0050(4) 0.4603(4) 0.6009(5) 0.061(2) Uani 1 1 d .
H508 H 1.0337 0.4404 0.5800 0.073 Uiso 1 1 calc R
C509 C 1.0364(4) 0.5245(5) 0.6579(6) 0.070(3) Uani 1 1 d .
C510 C 0.9915(5) 0.5509(5) 0.6860(7) 0.089(4) Uani 1 1 d .
H510 H 1.0103 0.5932 0.7248 0.107 Uiso 1 1 calc R
C511 C 0.9173(5) 0.5146(5) 0.6569(6) 0.077(3) Uani 1 1 d .
H511 H 0.8876 0.5344 0.6765 0.093 Uiso 1 1 calc R
N512 N 0.8874(3) 0.4542(3) 0.6034(4) 0.0515(16) Uani 1 1 d .
C513 C 0.9300(7) 0.1944(8) 0.4067(10) 0.149(9) Uani 1 1 d .
C514 C 0.958(3) 0.227(2) 0.358(3) 0.45(4) Uani 1 1 d .
H51A H 0.9158 0.2269 0.3175 0.674 Uiso 1 1 calc R
H51B H 0.9863 0.1994 0.3415 0.674 Uiso 1 1 calc R
H51C H 0.9871 0.2750 0.3857 0.674 Uiso 1 1 calc R
C515 C 0.8840(12) 0.1346(12) 0.351(2) 0.38(3) Uani 1 1 d .
H51G H 0.8363 0.1421 0.3296 0.569 Uiso 1 1 calc R
H51H H 0.8797 0.0961 0.3687 0.569 Uiso 1 1 calc R
H51I H 0.9034 0.1232 0.3162 0.569 Uiso 1 1 calc R
C516 C 0.9996(13) 0.2027(16) 0.453(2) 0.34(3) Uani 1 1 d .
H51D H 1.0203 0.2510 0.4855 0.513 Uiso 1 1 calc R
H51E H 1.0287 0.1913 0.4273 0.513 Uiso 1 1 calc R
H51F H 0.9995 0.1719 0.4802 0.513 Uiso 1 1 calc R
C517 C 1.1173(6) 0.5625(6) 0.6866(9) 0.099(5) Uani 1 1 d .
C518 C 1.1360(11) 0.5693(12) 0.6258(12) 0.208(12) Uani 1 1 d .
H51J H 1.1872 0.5933 0.6447 0.311 Uiso 1 1 calc R
H51K H 1.1068 0.5960 0.6021 0.311 Uiso 1 1 calc R
H51L H 1.1260 0.5230 0.5921 0.311 Uiso 1 1 calc R
C519 C 1.1630(8) 0.5138(11) 0.7136(13) 0.211(12) Uani 1 1 d .
H51M H 1.2144 0.5368 0.7319 0.316 Uiso 1 1 calc R
H51N H 1.1503 0.4704 0.6747 0.316 Uiso 1 1 calc R
H51O H 1.1530 0.5037 0.7510 0.316 Uiso 1 1 calc R
C520 C 1.1393(9) 0.6332(9) 0.7437(16) 0.273(19) Uani 1 1 d .
H52F H 1.1906 0.6548 0.7599 0.410 Uiso 1 1 calc R
H52G H 1.1306 0.6272 0.7833 0.410 Uiso 1 1 calc R
H52H H 1.1109 0.6629 0.7247 0.410 Uiso 1 1 calc R
O521 O 0.8138(4) 0.3347(4) 0.6200(4) 0.083(2) Uani 1 1 d .
C522 C 0.7769(13) 0.2817(11) 0.6272(14) 0.212(13) Uani 1 1 d .
H52A H 0.7517 0.2442 0.5806 0.254 Uiso 1 1 calc R
H52B H 0.7396 0.2970 0.6409 0.254 Uiso 1 1 calc R
C523 C 0.8208(17) 0.2500(12) 0.6814(14) 0.244(15) Uani 1 1 d .
H52C H 0.7880 0.2118 0.6824 0.366 Uiso 1 1 calc R
H52D H 0.8453 0.2859 0.7282 0.366 Uiso 1 1 calc R
H52E H 0.8567 0.2324 0.6675 0.366 Uiso 1 1 calc R
O1E O 0.4122(8) 0.1544(5) 0.1090(6) 0.145(4) Uani 1 1 d .
C2E C 0.439(2) 0.0954(18) 0.082(2) 0.29(2) Uani 1 1 d .
H2E1 H 0.4864 0.0978 0.1187 0.352 Uiso 1 1 calc R
H2E2 H 0.4049 0.0508 0.0710 0.352 Uiso 1 1 calc R
C3E C 0.446(3) 0.100(4) 0.023(4) 0.62(7) Uani 1 1 d .
H3E1 H 0.4643 0.0617 0.0043 0.928 Uiso 1 1 calc R
H3E2 H 0.4794 0.1443 0.0346 0.928 Uiso 1 1 calc R
H3E3 H 0.3986 0.0965 -0.0130 0.928 Uiso 1 1 calc R
O2 O 0.3585(8) 0.2933(9) 0.7537(8) 0.182(6) Uani 1 1 d .
O3 O 0.1347(11) 0.0867(8) 0.5385(17) 0.374(18) Uani 1 1 d .
O4 O 0.663(2) 0.0590(18) 0.2464(15) 0.42(2) Uani 1 1 d .
O5 O 0.084(4) 0.298(2) 0.680(2) 0.61(4) Uani 1 1 d .
O6 O 0.0832(14) 0.2480(18) 0.079(3) 0.59(4) Uani 1 1 d .
O7 O -0.0061(18) 0.156(2) -0.0368(18) 0.39(2) Uani 1 1 d .
O8 O 0.9082(17) 0.4216(14) 0.7636(14) 0.193(13) Uani 0.50 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C17 W1 C11 139.4(3) . .
C17 W1 C14 113.0(3) . .
C11 W1 C14 72.7(3) . .
C17 W1 C18 77.9(4) . .
C11 W1 C18 136.6(3) . .
C14 W1 C18 71.0(3) . .
C17 W1 C12 146.2(3) . .
C11 W1 C12 72.0(3) . .
C14 W1 C12 84.8(3) . .
C18 W1 C12 81.6(4) . .
C17 W1 C15 71.8(3) . .
C11 W1 C15 71.2(2) . .
C14 W1 C15 75.7(3) . .
C18 W1 C15 120.5(3) . .
C12 W1 C15 142.1(3) . .
C17 W1 C13 85.9(3) . .
C11 W1 C13 73.9(3) . .
C14 W1 C13 144.7(3) . .
C18 W1 C13 144.1(3) . .
C12 W1 C13 95.5(3) . .
C15 W1 C13 83.2(3) . .
C17 W1 C16 74.6(3) . .
C11 W1 C16 128.7(3) . .
C14 W1 C16 139.3(3) . .
C18 W1 C16 72.0(3) . .
C12 W1 C16 73.6(3) . .
C15 W1 C16 139.7(3) . .
C13 W1 C16 72.9(3) . .
C28 W2 C23 145.5(4) . .
C28 W2 C21 139.6(4) . .
C23 W2 C21 72.2(3) . .
C28 W2 C25 88.5(7) . .
C23 W2 C25 92.1(3) . .
C21 W2 C25 72.1(3) . .
C28 W2 C24 113.9(7) . .
C23 W2 C24 84.7(3) . .
C21 W2 C24 72.7(3) . .
C25 W2 C24 143.8(3) . .
C28 W2 C27 75.9(6) . .
C23 W2 C27 84.2(5) . .
C21 W2 C27 137.8(4) . .
C25 W2 C27 145.0(4) . .
C24 W2 C27 70.7(4) . .
C28 W2 C26 74.6(6) . .
C23 W2 C26 72.7(4) . .
C21 W2 C26 128.4(4) . .
C25 W2 C26 72.7(3) . .
C24 W2 C26 138.7(3) . .
C27 W2 C26 73.0(4) . .
C28 W2 C22 70.4(4) . .
C23 W2 C22 143.9(3) . .
C21 W2 C22 72.4(3) . .
C25 W2 C22 83.6(3) . .
C24 W2 C22 78.3(3) . .
C27 W2 C22 118.7(5) . .
C26 W2 C22 137.9(4) . .
C34 W3 C31 70.5(3) . .
C34 W3 C33 95.0(3) . .
C31 W3 C33 74.7(2) . .
C34 W3 C36 146.1(3) . .
C31 W3 C36 142.3(3) . .
C33 W3 C36 89.3(3) . .
C34 W3 C38 79.5(3) . .
C31 W3 C38 134.1(3) . .
C33 W3 C38 143.3(3) . .
C36 W3 C38 77.2(3) . .
C34 W3 C35 87.3(3) . .
C31 W3 C35 73.3(2) . .
C33 W3 C35 145.1(3) . .
C36 W3 C35 107.9(3) . .
C38 W3 C35 71.4(3) . .
C34 W3 C37 73.7(3) . .
C31 W3 C37 126.9(3) . .
C33 W3 C37 70.7(3) . .
C36 W3 C37 76.1(3) . .
C38 W3 C37 72.9(3) . .
C35 W3 C37 141.9(3) . .
C34 W3 C32 142.3(2) . .
C31 W3 C32 72.3(3) . .
C33 W3 C32 80.9(3) . .
C36 W3 C32 71.6(3) . .
C38 W3 C32 124.8(3) . .
C35 W3 C32 76.5(3) . .
C37 W3 C32 136.8(3) . .
N11 Ni1 N11 180.00(16) . 2_666
N11 Ni1 N31 91.7(2) . .
N11 Ni1 N31 88.3(2) 2_666 .
N11 Ni1 N31 88.3(2) . 2_666
N11 Ni1 N31 91.7(2) 2_666 2_666
N31 Ni1 N31 180.000(1) . 2_666
N11 Ni1 N21 90.7(2) . .
N11 Ni1 N21 89.3(2) 2_666 .
N31 Ni1 N21 89.0(2) . .
N31 Ni1 N21 91.0(2) 2_666 .
N11 Ni1 N21 89.3(2) . 2_666
N11 Ni1 N21 90.7(2) 2_666 2_666
N31 Ni1 N21 91.0(2) . 2_666
N31 Ni1 N21 89.0(2) 2_666 2_666
N21 Ni1 N21 180.000(1) . 2_666
N22 Ni2 N201 173.4(3) . .
N22 Ni2 N12 91.8(3) . .
N201 Ni2 N12 94.8(2) . .
N22 Ni2 N32 92.9(3) . 2_666
N201 Ni2 N32 87.3(3) . 2_666
N12 Ni2 N32 92.8(3) . 2_666
N22 Ni2 N212 93.8(2) . .
N201 Ni2 N212 79.6(2) . .
N12 Ni2 N212 171.3(3) . .
N32 Ni2 N212 93.5(3) 2_666 .
N22 Ni2 O221 90.1(3) . .
N201 Ni2 O221 89.7(3) . .
N12 Ni2 O221 87.2(3) . .
N32 Ni2 O221 177.0(3) 2_666 .
N212 Ni2 O221 86.2(3) . .
N33 Ni3 N13 90.9(3) . 2_666
N33 Ni3 N23 91.7(3) . .
N13 Ni3 N23 92.1(3) 2_666 .
N33 Ni3 N301 94.9(3) . .
N13 Ni3 N301 95.8(2) 2_666 .
N23 Ni3 N301 169.6(3) . .
N33 Ni3 N312 92.8(3) . .
N13 Ni3 N312 173.5(2) 2_666 .
N23 Ni3 N312 93.2(3) . .
N301 Ni3 N312 78.6(3) . .
N33 Ni3 O321 175.8(3) . .
N13 Ni3 O321 91.0(3) 2_666 .
N23 Ni3 O321 84.5(3) . .
N301 Ni3 O321 88.6(3) . .
N312 Ni3 O321 85.6(3) . .
N14 Ni4 N34 91.5(3) . .
N14 Ni4 N412 87.1(3) . .
N34 Ni4 N412 171.1(3) . .
N14 Ni4 N24 92.6(3) . .
N34 Ni4 N24 92.7(3) . .
N412 Ni4 N24 96.2(3) . .
N14 Ni4 N401 95.7(3) . .
N34 Ni4 N401 92.5(3) . .
N412 Ni4 N401 78.9(3) . .
N24 Ni4 N401 170.1(3) . .
N14 Ni4 O421 178.1(3) . .
N34 Ni4 O421 90.3(3) . .
N412 Ni4 O421 91.0(3) . .
N24 Ni4 O421 87.9(3) . .
N401 Ni4 O421 83.6(3) . .
N512 Ni5 N35 170.5(2) . .
N512 Ni5 N25 96.5(3) . 2_666
N35 Ni5 N25 92.5(3) . 2_666
N512 Ni5 N15 88.5(3) . .
N35 Ni5 N15 94.5(3) . .
N25 Ni5 N15 91.8(3) 2_666 .
N512 Ni5 N501 78.6(2) . .
N35 Ni5 N501 92.1(3) . .
N25 Ni5 N501 169.5(3) 2_666 .
N15 Ni5 N501 97.2(3) . .
N512 Ni5 O521 85.0(3) . .
N35 Ni5 O521 92.6(3) . .
N25 Ni5 O521 85.3(3) 2_666 .
N15 Ni5 O521 172.4(3) . .
N501 Ni5 O521 85.1(3) . .
N11 C11 W1 178.4(6) . .
C11 N11 Ni1 176.3(6) . .
N12 C12 W1 178.3(7) . .
C12 N12 Ni2 177.6(7) . .
N13 C13 W1 173.8(6) . .
C13 N13 Ni3 166.7(6) . 2_666
N14 C14 W1 176.6(6) . .
C14 N14 Ni4 173.4(7) . .
N15 C15 W1 177.1(6) . .
C15 N15 Ni5 171.7(7) . .
N16 C16 W1 178.4(8) . .
N17 C17 W1 178.9(11) . .
N18 C18 W1 176.8(11) . .
N21 C21 W2 178.4(6) . .
C21 N21 Ni1 174.3(6) . .
N22 C22 W2 177.0(7) . .
C22 N22 Ni2 175.1(7) . .
N23 C23 W2 174.5(8) . .
C23 N23 Ni3 168.0(8) . .
N24 C24 W2 175.6(7) . .
C24 N24 Ni4 168.8(7) . .
N25 C25 W2 176.9(7) . .
C25 N25 Ni5 175.6(7) . 2_666
N26 C26 W2 173.7(15) . .
N27 C27 W2 177.2(17) . .
N28 C28 W2 175(2) . .
N31 C31 W3 177.3(6) . .
C31 N31 Ni1 177.5(5) . .
N32 C32 W3 176.1(6) . .
C32 N32 Ni2 172.5(6) . 2_666
N33 C33 W3 173.6(7) . .
C33 N33 Ni3 161.8(7) . .
N34 C34 W3 179.3(7) . .
C34 N34 Ni4 173.2(7) . .
N35 C35 W3 176.5(6) . .
C35 N35 Ni5 174.3(7) . .
N36 C36 W3 176.1(9) . .
N37 C37 W3 176.5(8) . .
N38 C38 W3 176.3(9) . .
C202 N201 C206 118.2(7) . .
C202 N201 Ni2 125.7(5) . .
C206 N201 Ni2 115.9(5) . .
N201 C202 C203 121.8(8) . .
C204 C203 C202 120.6(8) . .
C205 C204 C203 116.2(8) . .
C205 C204 C213 120.1(9) . .
C203 C204 C213 123.7(9) . .
C206 C205 C204 121.1(8) . .
C205 C206 N201 122.0(7) . .
C205 C206 C207 124.0(7) . .
N201 C206 C207 114.0(7) . .
N212 C207 C208 121.4(7) . .
N212 C207 C206 115.2(6) . .
C208 C207 C206 123.5(7) . .
C207 C208 C209 120.8(8) . .
C210 C209 C208 115.9(8) . .
C210 C209 C217 124.2(9) . .
C208 C209 C217 119.9(9) . .
C209 C210 C211 121.4(9) . .
N212 C211 C210 122.9(8) . .
C211 N212 C207 117.5(7) . .
C211 N212 Ni2 127.1(6) . .
C207 N212 Ni2 114.8(5) . .
C204 C213 C216 109.8(12) . .
C204 C213 C215 110.5(13) . .
C216 C213 C215 104.6(13) . .
C204 C213 C214 111.4(10) . .
C216 C213 C214 109.9(14) . .
C215 C213 C214 110.4(14) . .
C220 C217 C209 111.7(10) . .
C220 C217 C219 111.0(15) . .
C209 C217 C219 111.4(12) . .
C220 C217 C218 109.0(16) . .
C209 C217 C218 108.8(12) . .
C219 C217 C218 104.7(14) . .
C222 O221 Ni2 128.4(11) . .
O221 C222 C223 115.0(19) . .
C302 N301 C306 118.8(7) . .
C302 N301 Ni3 126.2(5) . .
C306 N301 Ni3 114.7(5) . .
N301 C302 C303 123.2(8) . .
C304 C303 C302 119.6(9) . .
C303 C304 C305 117.2(8) . .
C303 C304 C313 122.6(10) . .
C305 C304 C313 120.2(9) . .
C304 C305 C306 121.4(8) . .
N301 C306 C305 119.8(8) . .
N301 C306 C307 115.5(6) . .
C305 C306 C307 124.6(7) . .
N312 C307 C308 120.2(8) . .
N312 C307 C306 115.2(6) . .
C308 C307 C306 124.6(7) . .
C309 C308 C307 121.1(8) . .
C310 C309 C308 117.6(8) . .
C310 C309 C317 122.9(10) . .
C308 C309 C317 119.5(10) . .
C309 C310 C311 119.2(9) . .
N312 C311 C310 122.7(9) . .
C311 N312 C307 119.1(7) . .
C311 N312 Ni3 125.6(6) . .
C307 N312 Ni3 115.1(5) . .
C314 C313 C316 111.8(18) . .
C314 C313 C315 111.8(15) . .
C316 C313 C315 102.8(17) . .
C314 C313 C304 108.7(10) . .
C316 C313 C304 110.0(11) . .
C315 C313 C304 111.7(10) . .
C319 C317 C318 109.5(13) . .
C319 C317 C320 108.7(13) . .
C318 C317 C320 109.0(12) . .
C319 C317 C309 111.2(10) . .
C318 C317 C309 108.6(9) . .
C320 C317 C309 109.7(11) . .
C322 O321 Ni3 126.8(8) . .
O321 C322 C323 111.5(14) . .
C402 N401 C406 118.4(7) . .
C402 N401 Ni4 126.3(6) . .
C406 N401 Ni4 114.0(6) . .
N401 C402 C403 122.2(10) . .
C404 C403 C402 120.4(10) . .
C403 C404 C405 117.0(9) . .
C403 C404 C413 120.2(13) . .
C405 C404 C413 122.8(13) . .
C406 C405 C404 119.4(10) . .
N401 C406 C405 122.4(9) . .
N401 C406 C407 115.3(7) . .
C405 C406 C407 122.4(9) . .
N412 C407 C408 121.6(10) . .
N412 C407 C406 115.0(8) . .
C408 C407 C406 123.2(9) . .
C409 C408 C407 120.2(11) . .
C408 C409 C410 117.5(10) . .
C408 C409 C417 122.9(13) . .
C410 C409 C417 119.5(13) . .
C409 C410 C411 121.0(11) . .
N412 C411 C410 121.7(11) . .
C411 N412 C407 117.9(8) . .
C411 N412 Ni4 126.6(7) . .
C407 N412 Ni4 114.8(6) . .
C414 C413 C415 107(2) . .
C414 C413 C404 110.9(13) . .
C415 C413 C404 109.6(14) . .
C414 C413 C416 120(2) . .
C415 C413 C416 97.6(18) . .
C404 C413 C416 110.7(13) . .
C419 C417 C418 116(2) . .
C419 C417 C420 106(2) . .
C418 C417 C420 106.8(18) . .
C419 C417 C409 105.8(14) . .
C418 C417 C409 108.2(13) . .
C420 C417 C409 114.0(16) . .
C502 N501 C506 117.9(7) . .
C502 N501 Ni5 125.8(5) . .
C506 N501 Ni5 114.9(5) . .
N501 C502 C503 124.0(8) . .
C502 C503 C504 118.4(9) . .
C505 C504 C503 118.5(8) . .
C505 C504 C513 121.3(9) . .
C503 C504 C513 119.8(9) . .
C504 C505 C506 119.9(8) . .
N501 C506 C505 121.2(7) . .
N501 C506 C507 114.7(6) . .
C505 C506 C507 124.0(7) . .
N512 C507 C508 121.1(7) . .
N512 C507 C506 115.3(6) . .
C508 C507 C506 123.7(7) . .
C509 C508 C507 120.5(8) . .
C510 C509 C508 116.9(8) . .
C510 C509 C517 122.4(9) . .
C508 C509 C517 120.7(9) . .
C509 C510 C511 120.2(9) . .
N512 C511 C510 123.3(9) . .
C511 N512 C507 118.1(7) . .
C511 N512 Ni5 126.4(6) . .
C507 N512 Ni5 115.5(5) . .
C516 C513 C515 127(2) . .
C516 C513 C504 115.9(13) . .
C515 C513 C504 114.6(12) . .
C516 C513 C514 92(3) . .
C515 C513 C514 94(3) . .
C504 C513 C514 100.8(17) . .
C520 C517 C518 110.8(17) . .
C520 C517 C509 112.8(10) . .
C518 C517 C509 110.5(13) . .
C520 C517 C519 111.5(17) . .
C518 C517 C519 102.5(16) . .
C509 C517 C519 108.1(11) . .
C522 O521 Ni5 131.2(11) . .
O521 C522 C523 116.9(19) . .
C3E C2E O1E 108(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C17 2.139(8) .
W1 C11 2.150(7) .
W1 C14 2.159(8) .
W1 C18 2.159(11) .
W1 C12 2.167(8) .
W1 C15 2.168(8) .
W1 C13 2.169(8) .
W1 C16 2.186(8) .
W2 C28 2.130(13) .
W2 C23 2.148(8) .
W2 C21 2.154(8) .
W2 C25 2.157(8) .
W2 C24 2.159(8) .
W2 C27 2.164(12) .
W2 C26 2.164(9) .
W2 C22 2.170(7) .
W3 C34 2.151(9) .
W3 C31 2.151(6) .
W3 C33 2.159(7) .
W3 C36 2.163(7) .
W3 C38 2.166(8) .
W3 C35 2.167(7) .
W3 C37 2.177(9) .
W3 C32 2.186(9) .
Ni1 N11 2.037(6) .
Ni1 N11 2.037(6) 2_666
Ni1 N31 2.038(5) .
Ni1 N31 2.038(5) 2_666
Ni1 N21 2.040(6) .
Ni1 N21 2.040(6) 2_666
Ni2 N22 2.040(6) .
Ni2 N201 2.051(6) .
Ni2 N12 2.056(6) .
Ni2 N32 2.059(7) 2_666
Ni2 N212 2.074(6) .
Ni2 O221 2.142(7) .
Ni3 N33 2.037(7) .
Ni3 N13 2.049(7) 2_666
Ni3 N23 2.056(7) .
Ni3 N301 2.072(6) .
Ni3 N312 2.078(7) .
Ni3 O321 2.167(6) .
Ni4 N14 2.043(6) .
Ni4 N34 2.050(7) .
Ni4 N412 2.072(7) .
Ni4 N24 2.083(7) .
Ni4 N401 2.095(6) .
Ni4 O421 2.149(6) .
Ni5 N512 2.060(6) .
Ni5 N35 2.061(7) .
Ni5 N25 2.064(7) 2_666
Ni5 N15 2.076(7) .
Ni5 N501 2.078(6) .
Ni5 O521 2.153(7) .
C11 N11 1.136(8) .
C12 N12 1.157(10) .
C13 N13 1.145(10) .
N13 Ni3 2.049(7) 2_666
C14 N14 1.147(9) .
C15 N15 1.144(10) .
C16 N16 1.133(10) .
C17 N17 1.168(11) .
C18 N18 1.163(13) .
C21 N21 1.125(9) .
C22 N22 1.131(9) .
C23 N23 1.142(10) .
C24 N24 1.147(10) .
C25 N25 1.154(10) .
N25 Ni5 2.064(7) 2_666
C26 N26 1.137(13) .
C27 N27 1.135(15) .
C28 N28 1.131(17) .
C31 N31 1.130(8) .
C32 N32 1.141(10) .
N32 Ni2 2.059(7) 2_666
C33 N33 1.146(9) .
C34 N34 1.146(10) .
C35 N35 1.142(9) .
C36 N36 1.125(10) .
C37 N37 1.148(11) .
C38 N38 1.144(11) .
N201 C202 1.310(10) .
N201 C206 1.367(9) .
C202 C203 1.389(12) .
C203 C204 1.384(12) .
C204 C205 1.377(12) .
C204 C213 1.514(12) .
C205 C206 1.351(11) .
C206 C207 1.499(11) .
C207 N212 1.358(9) .
C207 C208 1.389(11) .
C208 C209 1.389(13) .
C209 C210 1.366(13) .
C209 C217 1.520(13) .
C210 C211 1.377(13) .
C211 N212 1.323(11) .
C213 C216 1.52(2) .
C213 C215 1.53(2) .
C213 C214 1.535(17) .
C217 C220 1.517(17) .
C217 C219 1.53(2) .
C217 C218 1.54(2) .
O221 C222 1.49(2) .
C222 C223 1.52(3) .
N301 C302 1.313(11) .
N301 C306 1.350(9) .
C302 C303 1.393(12) .
C303 C304 1.358(13) .
C304 C305 1.379(13) .
C304 C313 1.530(11) .
C305 C306 1.393(10) .
C306 C307 1.477(11) .
C307 N312 1.340(9) .
C307 C308 1.395(11) .
C308 C309 1.372(13) .
C309 C310 1.371(14) .
C309 C317 1.552(13) .
C310 C311 1.391(13) .
C311 N312 1.327(11) .
C313 C314 1.450(18) .
C313 C316 1.51(2) .
C313 C315 1.51(2) .
C317 C319 1.481(18) .
C317 C318 1.540(16) .
C317 C320 1.549(19) .
O321 C322 1.380(14) .
C322 C323 1.48(2) .
N401 C402 1.330(12) .
N401 C406 1.342(11) .
C402 C403 1.389(13) .
C403 C404 1.373(16) .
C404 C405 1.405(16) .
C404 C413 1.530(14) .
C405 C406 1.383(12) .
C406 C407 1.483(13) .
C407 N412 1.360(11) .
C407 C408 1.390(13) .
C408 C409 1.356(16) .
C409 C410 1.367(17) .
C409 C417 1.537(17) .
C410 C411 1.384(15) .
C411 N412 1.323(12) .
C413 C414 1.35(2) .
C413 C415 1.51(3) .
C413 C416 1.55(3) .
C417 C419 1.47(3) .
C417 C418 1.48(2) .
C417 C420 1.51(3) .
N501 C502 1.333(11) .
N501 C506 1.350(9) .
C502 C503 1.372(12) .
C503 C504 1.382(12) .
C504 C505 1.382(13) .
C504 C513 1.565(14) .
C505 C506 1.389(11) .
C506 C507 1.471(11) .
C507 N512 1.354(9) .
C507 C508 1.395(10) .
C508 C509 1.391(12) .
C509 C510 1.359(13) .
C509 C517 1.522(12) .
C510 C511 1.397(12) .
C511 N512 1.307(11) .
C513 C516 1.35(3) .
C513 C515 1.36(2) .
C513 C514 1.59(4) .
C517 C520 1.493(18) .
C517 C518 1.52(2) .
C517 C519 1.53(2) .
O521 C522 1.30(2) .
C522 C523 1.53(3) .
O1E C2E 1.45(3) .
C2E C3E 1.36(7) .
