#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:13:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180417 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208686.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_7208686
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            'C148 H96 N64 Ni9 O18 W6'
_chemical_formula_weight         4690.15
_chemical_name_common            (Ni(Ni(5,5'dmbpy)(H2O))8(W(CN)8)6)*8H2O
_chemical_name_systematic
;
{Ni[Ni(5,5'dmbpy)(H2O)]8[W(CN)8]6}*8H2O
;
_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                100.320(5)
_cell_angle_beta                 105.230(5)
_cell_angle_gamma                118.465(5)
_cell_formula_units_Z            1
_cell_length_a                   19.120(5)
_cell_length_b                   19.474(5)
_cell_length_c                   19.769(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5828(3)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43198
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    3.712
_exptl_absorpt_correction_T_max  0.6059
_exptl_absorpt_correction_T_min  0.3566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.316
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.00039(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         26210
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+45.1327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                16093
_reflns_number_total             26210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25537e.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_original_sg_symbol_H-M      P-1
_cod_database_code               7208686
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 0.34946(2) 0.19692(2) 0.51818(2) 0.02814(11) Uani 1 1 d .
W2 W 0.48353(3) 0.36982(3) 0.23064(2) 0.03453(12) Uani 1 1 d .
W3 W 0.81172(2) 0.55382(3) 0.63247(2) 0.03038(11) Uani 1 1 d .
Ni1 Ni 0.5000 0.5000 0.5000 0.0222(3) Uani 1 2 d S
Ni2 Ni 0.18091(9) 0.17423(8) 0.24426(8) 0.0371(3) Uani 1 1 d .
Ni3 Ni 0.79847(9) 0.64839(9) 0.39597(9) 0.0368(3) Uani 1 1 d .
Ni4 Ni 0.61399(9) 0.41522(9) 0.77895(8) 0.0382(3) Uani 1 1 d .
Ni5 Ni 0.59957(9) 0.24631(8) 0.42091(8) 0.0351(3) Uani 1 1 d .
C11 C 0.4183(6) 0.3222(6) 0.5173(6) 0.029(2) Uani 1 1 d .
N11 N 0.4530(5) 0.3880(5) 0.5158(5) 0.035(2) Uani 1 1 d .
C12 C 0.2874(7) 0.1967(6) 0.4104(7) 0.035(2) Uani 1 1 d .
N12 N 0.2525(6) 0.1959(6) 0.3520(5) 0.042(2) Uani 1 1 d .
C13 C 0.2800(6) 0.2501(6) 0.5439(6) 0.034(2) Uani 1 1 d .
N13 N 0.2467(6) 0.2834(6) 0.5620(6) 0.044(2) Uani 1 1 d .
C14 C 0.4524(7) 0.2798(7) 0.6274(6) 0.036(2) Uani 1 1 d .
N14 N 0.5092(7) 0.3259(6) 0.6844(6) 0.046(2) Uani 1 1 d .
C15 C 0.4409(7) 0.2046(6) 0.4699(6) 0.033(2) Uani 1 1 d .
N15 N 0.4938(6) 0.2123(6) 0.4484(5) 0.037(2) Uani 1 1 d .
C16 C 0.2861(8) 0.1393(7) 0.5875(8) 0.048(3) Uani 1 1 d .
N16 N 0.2537(9) 0.1106(8) 0.6244(9) 0.080(4) Uani 1 1 d .
C17 C 0.3974(8) 0.1222(7) 0.5536(8) 0.045(3) Uani 1 1 d .
N17 N 0.4232(9) 0.0832(8) 0.5707(8) 0.071(4) Uani 1 1 d .
C18 C 0.2530(8) 0.0709(7) 0.4428(7) 0.049(3) Uani 1 1 d .
N18 N 0.2001(9) 0.0040(7) 0.3986(7) 0.077(4) Uani 1 1 d .
C21 C 0.4812(6) 0.4166(6) 0.3354(6) 0.031(2) Uani 1 1 d .
N21 N 0.4847(5) 0.4447(5) 0.3949(5) 0.0322(18) Uani 1 1 d .
C22 C 0.3578(7) 0.2857(8) 0.2271(7) 0.043(3) Uani 1 1 d .
N22 N 0.2905(6) 0.2418(6) 0.2259(6) 0.047(2) Uani 1 1 d .
C23 C 0.6084(8) 0.4828(8) 0.3008(7) 0.043(3) Uani 1 1 d .
N23 N 0.6763(7) 0.5437(7) 0.3376(6) 0.048(2) Uani 1 1 d .
C24 C 0.4509(8) 0.4602(8) 0.2228(7) 0.044(3) Uani 1 1 d .
N24 N 0.4311(7) 0.5074(7) 0.2210(6) 0.051(2) Uani 1 1 d .
C25 C 0.5332(8) 0.3205(7) 0.3048(7) 0.043(3) Uani 1 1 d .
N25 N 0.5578(7) 0.2936(6) 0.3464(6) 0.044(2) Uani 1 1 d .
C26 C 0.451(2) 0.2477(16) 0.1694(11) 0.121(9) Uani 1 1 d .
N26 N 0.431(2) 0.1799(18) 0.1315(14) 0.190(13) Uani 1 1 d .
C27 C 0.3989(11) 0.3284(11) 0.1166(9) 0.073(4) Uani 1 1 d .
N27 N 0.3531(14) 0.3059(15) 0.0546(10) 0.134(8) Uani 1 1 d .
C28 C 0.5664(16) 0.395(3) 0.1760(14) 0.27(3) Uani 1 1 d .
N28 N 0.6169(16) 0.414(3) 0.1484(15) 0.39(4) Uani 1 1 d .
C31 C 0.6902(6) 0.5378(6) 0.5753(6) 0.033(2) Uani 1 1 d .
N31 N 0.6235(5) 0.5271(5) 0.5462(5) 0.0348(19) Uani 1 1 d .
C32 C 0.8191(7) 0.6622(7) 0.6943(6) 0.037(2) Uani 1 1 d .
N32 N 0.8218(6) 0.7206(6) 0.7219(6) 0.046(2) Uani 1 1 d .
C33 C 0.8134(6) 0.5900(6) 0.5356(7) 0.035(2) Uani 1 1 d .
N33 N 0.8134(6) 0.6117(6) 0.4856(5) 0.040(2) Uani 1 1 d .
C34 C 0.7296(7) 0.4976(7) 0.6877(6) 0.040(2) Uani 1 1 d .
N34 N 0.6851(6) 0.4681(6) 0.7196(5) 0.044(2) Uani 1 1 d .
C35 C 0.7238(7) 0.4265(8) 0.5557(7) 0.039(2) Uani 1 1 d .
N35 N 0.6757(6) 0.3609(6) 0.5096(6) 0.045(2) Uani 1 1 d .
C36 C 0.8865(8) 0.5101(8) 0.5968(8) 0.051(3) Uani 1 1 d .
N36 N 0.9276(8) 0.4898(8) 0.5783(8) 0.072(4) Uani 1 1 d .
C37 C 0.8882(9) 0.5556(11) 0.7355(9) 0.064(4) Uani 1 1 d .
N37 N 0.9288(10) 0.5552(12) 0.7891(8) 0.097(5) Uani 1 1 d .
C38 C 0.9411(8) 0.6629(8) 0.6683(8) 0.050(3) Uani 1 1 d .
N38 N 1.0087(8) 0.7201(8) 0.6850(9) 0.079(4) Uani 1 1 d .
N201 N 0.0947(6) 0.1372(6) 0.1357(6) 0.045(2) Uani 1 1 d .
C202 C 0.0119(8) 0.0841(8) 0.1220(8) 0.056(3) Uani 1 1 d .
C203 C -0.0536(10) 0.0529(11) 0.0506(10) 0.074(4) Uani 1 1 d .
H203 H -0.1120 0.0180 0.0413 0.089 Uiso 1 1 calc R
C204 C -0.0295(13) 0.0750(13) -0.0028(10) 0.091(6) Uani 1 1 d .
H204 H -0.0723 0.0520 -0.0510 0.110 Uiso 1 1 calc R
C205 C 0.0555(12) 0.1300(11) 0.0085(8) 0.076(5) Uani 1 1 d .
C206 C 0.1163(10) 0.1601(9) 0.0829(8) 0.063(4) Uani 1 1 d .
H206 H 0.1747 0.1981 0.0945 0.075 Uiso 1 1 calc R
C207 C 0.0887(14) 0.1603(15) -0.0484(10) 0.101(7) Uani 1 1 d .
H20A H 0.0408 0.1352 -0.0960 0.152 Uiso 1 1 calc R
H20B H 0.1284 0.1448 -0.0533 0.152 Uiso 1 1 calc R
H20C H 0.1181 0.2200 -0.0320 0.152 Uiso 1 1 calc R
N208 N 0.0647(6) 0.0963(6) 0.2487(6) 0.046(2) Uani 1 1 d .
C209 C -0.0054(8) 0.0606(8) 0.1862(9) 0.062(4) Uani 1 1 d .
C210 C -0.0882(9) 0.0027(10) 0.1832(12) 0.083(6) Uani 1 1 d .
H210 H -0.1375 -0.0221 0.1391 0.100 Uiso 1 1 calc R
C211 C -0.0956(10) -0.0166(10) 0.2452(13) 0.083(6) Uani 1 1 d .
H211 H -0.1500 -0.0560 0.2421 0.100 Uiso 1 1 calc R
C212 C -0.0274(10) 0.0195(9) 0.3091(11) 0.067(4) Uani 1 1 d .
C213 C 0.0533(9) 0.0775(8) 0.3087(10) 0.064(4) Uani 1 1 d .
H213 H 0.1023 0.1047 0.3535 0.076 Uiso 1 1 calc R
C214 C -0.0301(13) 0.0031(13) 0.3810(12) 0.091(6) Uani 1 1 d .
H21A H 0.0278 0.0358 0.4196 0.137 Uiso 1 1 calc R
H21B H -0.0539 -0.0552 0.3722 0.137 Uiso 1 1 calc R
H21C H -0.0658 0.0184 0.3967 0.137 Uiso 1 1 calc R
O215 O 0.1796(6) 0.0639(5) 0.2051(5) 0.057(2) Uani 1 1 d .
N301 N 0.9250(6) 0.7531(6) 0.4425(7) 0.048(3) Uani 1 1 d .
C302 C 0.9481(9) 0.7880(8) 0.3921(10) 0.056(4) Uani 1 1 d .
C303 C 1.0323(11) 0.8560(10) 0.4136(12) 0.077(5) Uani 1 1 d .
H303 H 1.0488 0.8799 0.3791 0.092 Uiso 1 1 calc R
C304 C 1.0904(12) 0.8872(11) 0.4860(14) 0.085(6) Uani 1 1 d .
H304 H 1.1463 0.9338 0.5012 0.102 Uiso 1 1 calc R
C305 C 1.0668(8) 0.8496(8) 0.5389(11) 0.071(5) Uani 1 1 d .
C306 C 0.9819(8) 0.7819(8) 0.5099(9) 0.056(3) Uani 1 1 d .
H306 H 0.9641 0.7545 0.5419 0.067 Uiso 1 1 calc R
C307 C 1.1323(11) 0.8856(12) 0.6180(13) 0.105(7) Uani 1 1 d .
H30A H 1.1863 0.9324 0.6234 0.157 Uiso 1 1 calc R
H30B H 1.1409 0.8436 0.6295 0.157 Uiso 1 1 calc R
H30C H 1.1115 0.9038 0.6519 0.157 Uiso 1 1 calc R
N308 N 0.7992(7) 0.6882(7) 0.3056(7) 0.053(3) Uani 1 1 d .
C309 C 0.8803(11) 0.7529(9) 0.3177(10) 0.065(4) Uani 1 1 d .
C310 C 0.8924(15) 0.7791(14) 0.2564(14) 0.102(7) Uani 1 1 d .
H310 H 0.9460 0.8235 0.2626 0.122 Uiso 1 1 calc R
C311 C 0.820(2) 0.7350(18) 0.1853(16) 0.120(9) Uani 1 1 d .
H311 H 0.8286 0.7487 0.1442 0.144 Uiso 1 1 calc R
C312 C 0.7410(16) 0.6752(14) 0.1758(11) 0.090(6) Uani 1 1 d .
C313 C 0.7343(12) 0.6510(11) 0.2381(9) 0.071(4) Uani 1 1 d .
H313 H 0.6808 0.6060 0.2316 0.085 Uiso 1 1 calc R
C314 C 0.6663(17) 0.6239(18) 0.0976(12) 0.133(10) Uani 1 1 d .
H31A H 0.6153 0.5822 0.1015 0.200 Uiso 1 1 calc R
H31B H 0.6824 0.5971 0.0650 0.200 Uiso 1 1 calc R
H31C H 0.6543 0.6603 0.0775 0.200 Uiso 1 1 calc R
O315 O 0.8449(7) 0.5797(7) 0.3509(6) 0.069(3) Uani 1 1 d .
N401 N 0.5578(7) 0.3659(7) 0.8482(6) 0.051(3) Uani 1 1 d .
C402 C 0.6116(12) 0.4091(11) 0.9237(10) 0.072(4) Uani 1 1 d .
C403 C 0.5792(17) 0.3811(15) 0.9752(11) 0.103(7) Uani 1 1 d .
H403 H 0.6138 0.4094 1.0264 0.123 Uiso 1 1 calc R
C404 C 0.4940(17) 0.3099(16) 0.9506(14) 0.110(8) Uani 1 1 d .
H404 H 0.4733 0.2919 0.9858 0.131 Uiso 1 1 calc R
C405 C 0.4425(14) 0.2678(13) 0.8772(13) 0.088(6) Uani 1 1 d .
C406 C 0.4774(10) 0.2994(10) 0.8269(10) 0.073(5) Uani 1 1 d .
H406 H 0.4424 0.2722 0.7757 0.087 Uiso 1 1 calc R
C407 C 0.3497(15) 0.1895(14) 0.8475(14) 0.127(9) Uani 1 1 d .
H40A H 0.3253 0.1684 0.7935 0.190 Uiso 1 1 calc R
H40B H 0.3145 0.2038 0.8651 0.190 Uiso 1 1 calc R
H40C H 0.3516 0.1474 0.8652 0.190 Uiso 1 1 calc R
N408 N 0.7160(7) 0.4956(7) 0.8822(6) 0.052(3) Uani 1 1 d .
C409 C 0.6956(11) 0.4781(12) 0.9403(8) 0.073(5) Uani 1 1 d .
C410 C 0.7597(14) 0.5289(14) 1.0130(9) 0.099(7) Uani 1 1 d .
H410 H 0.7458 0.5196 1.0536 0.119 Uiso 1 1 calc R
C411 C 0.835(2) 0.5862(17) 1.0253(13) 0.130(10) Uani 1 1 d .
H411 H 0.8754 0.6154 1.0748 0.155 Uiso 1 1 calc R
C412 C 0.8621(11) 0.6101(12) 0.9651(11) 0.089(6) Uani 1 1 d .
C413 C 0.7962(10) 0.5597(10) 0.8946(8) 0.069(4) Uani 1 1 d .
H413 H 0.8074 0.5703 0.8533 0.083 Uiso 1 1 calc R
C414 C 0.9509(13) 0.6779(13) 0.9723(15) 0.126(9) Uani 1 1 d .
H41A H 0.9899 0.7069 1.0244 0.189 Uiso 1 1 calc R
H41B H 0.9455 0.7168 0.9513 0.189 Uiso 1 1 calc R
H41C H 0.9732 0.6528 0.9458 0.189 Uiso 1 1 calc R
O415 O 0.6597(7) 0.3348(7) 0.7796(7) 0.073(3) Uani 1 1 d D
C416 C 0.663(2) 0.292(2) 0.7140(17) 0.22(2) Uani 1 1 d D
C417 C 0.744(2) 0.312(2) 0.710(3) 0.205(18) Uani 1 1 d .
N501 N 0.6509(6) 0.1962(5) 0.4878(6) 0.039(2) Uani 1 1 d .
C502 C 0.7275(8) 0.2124(8) 0.4888(8) 0.050(3) Uani 1 1 d .
C503 C 0.7691(10) 0.1823(11) 0.5290(9) 0.069(4) Uani 1 1 d .
H503 H 0.8238 0.1961 0.5317 0.082 Uiso 1 1 calc R
C504 C 0.7293(12) 0.1319(12) 0.5651(12) 0.091(6) Uani 1 1 d .
H504 H 0.7564 0.1096 0.5907 0.109 Uiso 1 1 calc R
C505 C 0.6500(9) 0.1136(8) 0.5639(8) 0.054(3) Uani 1 1 d .
C506 C 0.6152(9) 0.1488(7) 0.5244(7) 0.048(3) Uani 1 1 d .
H506 H 0.5621 0.1385 0.5232 0.057 Uiso 1 1 calc R
C507 C 0.6056(11) 0.0576(10) 0.6022(10) 0.072(4) Uani 1 1 d .
H50A H 0.6416 0.0403 0.6265 0.109 Uiso 1 1 calc R
H50B H 0.5509 0.0092 0.5658 0.109 Uiso 1 1 calc R
H50C H 0.5958 0.0873 0.6390 0.109 Uiso 1 1 calc R
N508 N 0.7087(6) 0.2764(6) 0.3978(6) 0.048(2) Uani 1 1 d .
C509 C 0.7600(8) 0.2587(9) 0.4412(9) 0.059(4) Uani 1 1 d .
C510 C 0.8415(9) 0.2854(9) 0.4383(11) 0.071(5) Uani 1 1 d .
H510 H 0.8804 0.2779 0.4704 0.085 Uiso 1 1 calc R
C511 C 0.8636(11) 0.3234(11) 0.3865(12) 0.087(6) Uani 1 1 d .
H511 H 0.9162 0.3391 0.3828 0.104 Uiso 1 1 calc R
C512 C 0.8104(10) 0.3366(10) 0.3438(10) 0.067(4) Uani 1 1 d .
C513 C 0.7329(10) 0.3136(10) 0.3502(9) 0.064(4) Uani 1 1 d .
H513 H 0.6960 0.3245 0.3200 0.076 Uiso 1 1 calc R
C514 C 0.8309(13) 0.3749(13) 0.2866(13) 0.100(7) Uani 1 1 d .
H51A H 0.7843 0.3796 0.2604 0.150 Uiso 1 1 calc R
H51B H 0.8377 0.3402 0.2514 0.150 Uiso 1 1 calc R
H51C H 0.8838 0.4295 0.3113 0.150 Uiso 1 1 calc R
O515 O 0.5244(6) 0.1269(5) 0.3321(5) 0.056(2) Uani 1 1 d .
O1 O 0.0918(9) -0.0761(9) 0.2423(8) 0.104(4) Uiso 1 1 d .
O2 O 0.7992(15) 0.5189(15) 0.2007(13) 0.177(8) Uiso 1 1 d .
O3 O 0.9504(8) 0.5517(8) 0.4451(7) 0.091(4) Uiso 1 1 d .
O4 O 0.530(3) 0.119(3) 0.188(2) 0.313(18) Uiso 1 1 d .
O5 O 0.5786(11) 0.0207(10) 0.3440(9) 0.122(5) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C18 W1 C13 106.1(5) . .
C18 W1 C12 70.3(4) . .
C13 W1 C12 78.9(4) . .
C18 W1 C14 147.7(4) . .
C13 W1 C14 88.1(4) . .
C12 W1 C14 141.8(4) . .
C18 W1 C11 140.4(4) . .
C13 W1 C11 74.1(4) . .
C12 W1 C11 70.9(4) . .
C14 W1 C11 71.0(4) . .
C18 W1 C15 91.9(5) . .
C13 W1 C15 145.9(4) . .
C12 W1 C15 80.2(4) . .
C14 W1 C15 91.8(4) . .
C11 W1 C15 73.7(4) . .
C18 W1 C16 77.2(5) . .
C13 W1 C16 70.9(4) . .
C12 W1 C16 126.7(5) . .
C14 W1 C16 80.6(4) . .
C11 W1 C16 135.2(4) . .
C15 W1 C16 142.6(4) . .
C18 W1 C17 74.5(5) . .
C13 W1 C17 140.9(4) . .
C12 W1 C17 133.5(4) . .
C14 W1 C17 76.4(4) . .
C11 W1 C17 130.6(4) . .
C15 W1 C17 71.4(4) . .
C16 W1 C17 71.3(4) . .
C28 W2 C21 141.1(7) . .
C28 W2 C27 77.1(10) . .
C21 W2 C27 133.5(5) . .
C28 W2 C22 146.8(7) . .
C21 W2 C22 72.0(4) . .
C27 W2 C22 76.6(6) . .
C28 W2 C24 101.9(16) . .
C21 W2 C24 73.1(4) . .
C27 W2 C24 73.3(6) . .
C22 W2 C24 89.7(5) . .
C28 W2 C25 98.9(15) . .
C21 W2 C25 73.5(4) . .
C27 W2 C25 138.6(6) . .
C22 W2 C25 87.7(4) . .
C24 W2 C25 145.6(4) . .
C28 W2 C23 69.7(7) . .
C21 W2 C23 71.5(4) . .
C27 W2 C23 131.9(6) . .
C22 W2 C23 143.5(4) . .
C24 W2 C23 80.4(5) . .
C25 W2 C23 81.5(4) . .
C28 W2 C26 75.9(14) . .
C21 W2 C26 131.1(6) . .
C27 W2 C26 70.2(8) . .
C22 W2 C26 76.3(9) . .
C24 W2 C26 143.0(7) . .
C25 W2 C26 68.9(6) . .
C23 W2 C26 129.8(8) . .
C34 W3 C31 72.8(4) . .
C34 W3 C35 77.3(4) . .
C31 W3 C35 72.4(4) . .
C34 W3 C37 71.1(5) . .
C31 W3 C37 142.4(4) . .
C35 W3 C37 108.7(6) . .
C34 W3 C33 143.1(4) . .
C31 W3 C33 70.6(4) . .
C35 W3 C33 87.4(4) . .
C37 W3 C33 145.7(4) . .
C34 W3 C38 134.9(5) . .
C31 W3 C38 128.1(5) . .
C35 W3 C38 142.6(4) . .
C37 W3 C38 74.6(6) . .
C33 W3 C38 74.6(5) . .
C34 W3 C32 80.7(4) . .
C31 W3 C32 74.0(4) . .
C35 W3 C32 144.0(4) . .
C37 W3 C32 90.3(5) . .
C33 W3 C32 93.6(4) . .
C38 W3 C32 71.1(4) . .
C34 W3 C36 124.8(5) . .
C31 W3 C36 133.5(5) . .
C35 W3 C36 71.3(4) . .
C37 W3 C36 77.5(5) . .
C33 W3 C36 79.6(4) . .
C38 W3 C36 73.3(5) . .
C32 W3 C36 144.2(5) . .
N21 Ni1 N21 180.000(2) . 2_666
N21 Ni1 N11 89.7(4) . 2_666
N21 Ni1 N11 90.3(4) 2_666 2_666
N21 Ni1 N11 90.3(4) . .
N21 Ni1 N11 89.7(4) 2_666 .
N11 Ni1 N11 180.000(1) 2_666 .
N21 Ni1 N31 88.0(3) . 2_666
N21 Ni1 N31 92.0(3) 2_666 2_666
N11 Ni1 N31 89.4(3) 2_666 2_666
N11 Ni1 N31 90.6(3) . 2_666
N21 Ni1 N31 92.0(3) . .
N21 Ni1 N31 88.0(3) 2_666 .
N11 Ni1 N31 90.6(3) 2_666 .
N11 Ni1 N31 89.4(3) . .
N31 Ni1 N31 180.000(2) 2_666 .
N12 Ni2 N208 93.8(4) . .
N12 Ni2 N22 92.0(4) . .
N208 Ni2 N22 172.6(4) . .
N12 Ni2 N32 92.0(4) . 2_666
N208 Ni2 N32 93.5(4) . 2_666
N22 Ni2 N32 90.9(4) . 2_666
N12 Ni2 N201 172.0(4) . .
N208 Ni2 N201 78.8(4) . .
N22 Ni2 N201 95.2(4) . .
N32 Ni2 N201 91.3(4) 2_666 .
N12 Ni2 O215 90.2(4) . .
N208 Ni2 O215 85.7(4) . .
N22 Ni2 O215 89.7(4) . .
N32 Ni2 O215 177.7(4) 2_666 .
N201 Ni2 O215 86.4(4) . .
N33 Ni3 N23 91.4(4) . .
N33 Ni3 N13 92.4(4) . 2_666
N23 Ni3 N13 92.5(4) . 2_666
N33 Ni3 N308 172.2(4) . .
N23 Ni3 N308 93.5(4) . .
N13 Ni3 N308 93.5(4) 2_666 .
N33 Ni3 N301 94.3(4) . .
N23 Ni3 N301 172.6(4) . .
N13 Ni3 N301 92.0(4) 2_666 .
N308 Ni3 N301 80.3(5) . .
N33 Ni3 O315 88.9(4) . .
N23 Ni3 O315 87.7(4) . .
N13 Ni3 O315 178.7(4) 2_666 .
N308 Ni3 O315 85.2(4) . .
N301 Ni3 O315 87.7(4) . .
N14 Ni4 N401 93.4(4) . .
N14 Ni4 N34 92.5(4) . .
N401 Ni4 N34 172.5(4) . .
N14 Ni4 N24 91.2(4) . 2_666
N401 Ni4 N24 92.7(4) . 2_666
N34 Ni4 N24 91.7(4) . 2_666
N14 Ni4 N408 172.8(4) . .
N401 Ni4 N408 80.1(4) . .
N34 Ni4 N408 93.7(4) . .
N24 Ni4 N408 92.3(4) 2_666 .
N14 Ni4 O415 88.8(5) . .
N401 Ni4 O415 86.6(4) . .
N34 Ni4 O415 89.0(4) . .
N24 Ni4 O415 179.4(4) 2_666 .
N408 Ni4 O415 87.7(5) . .
N25 Ni5 N15 91.2(4) . .
N25 Ni5 N35 93.3(4) . .
N15 Ni5 N35 91.9(4) . .
N25 Ni5 N508 92.8(4) . .
N15 Ni5 N508 176.0(4) . .
N35 Ni5 N508 88.3(4) . .
N25 Ni5 N501 172.2(4) . .
N15 Ni5 N501 95.9(4) . .
N35 Ni5 N501 89.7(4) . .
N508 Ni5 N501 80.2(4) . .
N25 Ni5 O515 88.8(4) . .
N15 Ni5 O515 88.9(4) . .
N35 Ni5 O515 177.7(4) . .
N508 Ni5 O515 90.8(4) . .
N501 Ni5 O515 88.0(4) . .
N11 C11 W1 178.6(9) . .
C11 N11 Ni1 171.9(9) . .
N12 C12 W1 178.9(10) . .
C12 N12 Ni2 170.9(9) . .
N13 C13 W1 175.6(10) . .
C13 N13 Ni3 173.5(10) . 2_666
N14 C14 W1 177.2(9) . .
C14 N14 Ni4 174.1(9) . .
N15 C15 W1 175.7(10) . .
C15 N15 Ni5 170.7(9) . .
N16 C16 W1 178.8(12) . .
N17 C17 W1 178.3(12) . .
N18 C18 W1 176.3(11) . .
N21 C21 W2 176.4(8) . .
C21 N21 Ni1 175.8(8) . .
N22 C22 W2 178.8(12) . .
C22 N22 Ni2 169.7(10) . .
N23 C23 W2 178.8(10) . .
C23 N23 Ni3 175.6(10) . .
N24 C24 W2 176.3(11) . .
C24 N24 Ni4 174.3(11) . 2_666
N25 C25 W2 177.1(9) . .
C25 N25 Ni5 178.9(9) . .
N26 C26 W2 176(2) . .
N27 C27 W2 180(2) . .
N28 C28 W2 176(3) . .
N31 C31 W3 177.1(9) . .
C31 N31 Ni1 174.3(8) . .
N32 C32 W3 174.8(10) . .
C32 N32 Ni2 171.4(10) . 2_666
N33 C33 W3 176.9(9) . .
C33 N33 Ni3 172.5(9) . .
N34 C34 W3 178.6(11) . .
C34 N34 Ni4 176.0(9) . .
N35 C35 W3 174.0(10) . .
C35 N35 Ni5 173.4(9) . .
N36 C36 W3 177.8(12) . .
N37 C37 W3 178.5(16) . .
N38 C38 W3 178.0(13) . .
C206 N201 C202 120.4(12) . .
C206 N201 Ni2 125.2(9) . .
C202 N201 Ni2 114.3(9) . .
N201 C202 C203 120.6(15) . .
N201 C202 C209 115.9(11) . .
C203 C202 C209 123.4(14) . .
C204 C203 C202 117.6(15) . .
C203 C204 C205 123.9(15) . .
C204 C205 C206 114.1(17) . .
C204 C205 C207 127.6(16) . .
C206 C205 C207 118.4(17) . .
N201 C206 C205 123.3(16) . .
C209 N208 C213 117.3(12) . .
C209 N208 Ni2 116.5(10) . .
C213 N208 Ni2 126.2(9) . .
N208 C209 C210 120.3(16) . .
N208 C209 C202 114.5(11) . .
C210 C209 C202 125.2(15) . .
C211 C210 C209 120.0(17) . .
C212 C211 C210 121.4(14) . .
C211 C212 C213 115.9(17) . .
C211 C212 C214 124.9(15) . .
C213 C212 C214 119.2(17) . .
N208 C213 C212 125.1(16) . .
C306 N301 C302 119.8(11) . .
C306 N301 Ni3 126.9(9) . .
C302 N301 Ni3 113.1(10) . .
N301 C302 C303 120.1(16) . .
N301 C302 C309 116.6(11) . .
C303 C302 C309 123.2(14) . .
C304 C303 C302 118.9(16) . .
C303 C304 C305 121.1(16) . .
C306 C305 C304 114.0(17) . .
C306 C305 C307 126.4(16) . .
C304 C305 C307 119.7(15) . .
N301 C306 C305 126.1(14) . .
C313 N308 C309 120.3(13) . .
C313 N308 Ni3 126.6(10) . .
C309 N308 Ni3 112.5(10) . .
N308 C309 C310 118.2(17) . .
N308 C309 C302 116.7(12) . .
C310 C309 C302 125.0(16) . .
C309 C310 C311 118.2(17) . .
C312 C311 C310 122.4(18) . .
C311 C312 C313 116(2) . .
C311 C312 C314 121(2) . .
C313 C312 C314 122(2) . .
N308 C313 C312 124.4(18) . .
C406 N401 C402 120.0(13) . .
C406 N401 Ni4 126.5(10) . .
C402 N401 Ni4 113.5(10) . .
N401 C402 C403 117.9(18) . .
N401 C402 C409 115.6(14) . .
C403 C402 C409 126.5(18) . .
C402 C403 C404 120.5(19) . .
C405 C404 C403 121.1(17) . .
C404 C405 C406 116.4(19) . .
C404 C405 C407 123.2(17) . .
C406 C405 C407 120.4(19) . .
N401 C406 C405 124.0(18) . .
C413 N408 C409 120.8(13) . .
C413 N408 Ni4 126.5(10) . .
C409 N408 Ni4 112.7(10) . .
N408 C409 C410 117.7(18) . .
N408 C409 C402 118.1(13) . .
C410 C409 C402 124.2(18) . .
C411 C410 C409 122(2) . .
C410 C411 C412 123(2) . .
C413 C412 C411 112.2(18) . .
C413 C412 C414 119(2) . .
C411 C412 C414 129(2) . .
N408 C413 C412 123.6(17) . .
C416 O415 Ni4 123.0(13) . .
C417 C416 O415 121(3) . .
C506 N501 C502 118.6(10) . .
C506 N501 Ni5 128.0(8) . .
C502 N501 Ni5 113.2(8) . .
N501 C502 C503 120.4(13) . .
N501 C502 C509 116.1(11) . .
C503 C502 C509 123.4(12) . .
C504 C503 C502 119.4(14) . .
C503 C504 C505 120.9(14) . .
C506 C505 C504 115.2(14) . .
C506 C505 C507 123.6(13) . .
C504 C505 C507 121.2(13) . .
N501 C506 C505 125.4(12) . .
C513 N508 C509 120.1(11) . .
C513 N508 Ni5 127.7(9) . .
C509 N508 Ni5 112.1(9) . .
N508 C509 C510 118.1(14) . .
N508 C509 C502 117.9(11) . .
C510 C509 C502 124.0(13) . .
C511 C510 C509 119.5(15) . .
C512 C511 C510 119.9(14) . .
C511 C512 C513 119.5(15) . .
C511 C512 C514 121.2(15) . .
C513 C512 C514 119.2(16) . .
N508 C513 C512 122.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C18 2.139(12) .
W1 C13 2.140(10) .
W1 C12 2.147(12) .
W1 C14 2.152(12) .
W1 C11 2.156(9) .
W1 C15 2.160(10) .
W1 C16 2.175(12) .
W1 C17 2.179(12) .
W2 C28 2.065(19) .
W2 C21 2.129(10) .
W2 C27 2.131(16) .
W2 C22 2.141(11) .
W2 C24 2.145(12) .
W2 C25 2.148(13) .
W2 C23 2.151(14) .
W2 C26 2.16(2) .
W3 C34 2.132(12) .
W3 C31 2.139(10) .
W3 C35 2.148(13) .
W3 C37 2.156(14) .
W3 C33 2.158(11) .
W3 C38 2.160(12) .
W3 C32 2.161(12) .
W3 C36 2.178(11) .
Ni1 N21 2.034(9) .
Ni1 N21 2.034(9) 2_666
Ni1 N11 2.047(8) 2_666
Ni1 N11 2.047(8) .
Ni1 N31 2.048(8) 2_666
Ni1 N31 2.048(8) .
Ni2 N12 2.045(10) .
Ni2 N208 2.046(10) .
Ni2 N22 2.048(10) .
Ni2 N32 2.067(10) 2_666
Ni2 N201 2.074(10) .
Ni2 O215 2.134(8) .
Ni3 N33 2.029(10) .
Ni3 N23 2.036(11) .
Ni3 N13 2.068(10) 2_666
Ni3 N308 2.072(11) .
Ni3 N301 2.077(10) .
Ni3 O315 2.119(8) .
Ni4 N14 2.020(11) .
Ni4 N401 2.052(11) .
Ni4 N34 2.054(10) .
Ni4 N24 2.063(11) 2_666
Ni4 N408 2.067(11) .
Ni4 O415 2.126(10) .
Ni5 N25 2.055(10) .
Ni5 N15 2.063(9) .
Ni5 N35 2.082(11) .
Ni5 N508 2.082(9) .
Ni5 N501 2.088(9) .
Ni5 O515 2.140(9) .
C11 N11 1.138(12) .
C12 N12 1.165(14) .
C13 N13 1.175(13) .
N13 Ni3 2.068(10) 2_666
C14 N14 1.149(14) .
C15 N15 1.154(13) .
C16 N16 1.133(16) .
C17 N17 1.137(15) .
C18 N18 1.164(16) .
C21 N21 1.176(13) .
C22 N22 1.147(14) .
C23 N23 1.160(16) .
C24 N24 1.152(15) .
N24 Ni4 2.063(11) 2_666
C25 N25 1.167(15) .
C26 N26 1.21(3) .
C27 N27 1.16(2) .
C28 N28 1.17(3) .
C31 N31 1.149(12) .
C32 N32 1.140(14) .
N32 Ni2 2.067(10) 2_666
C33 N33 1.142(14) .
C34 N34 1.182(14) .
C35 N35 1.154(15) .
C36 N36 1.141(15) .
C37 N37 1.141(17) .
C38 N38 1.136(16) .
N201 C206 1.293(18) .
N201 C202 1.328(16) .
C202 C203 1.404(19) .
C202 C209 1.49(2) .
C203 C204 1.32(3) .
C204 C205 1.38(3) .
C205 C206 1.42(2) .
C205 C207 1.51(3) .
N208 C209 1.319(17) .
N208 C213 1.343(18) .
C209 C210 1.416(19) .
C210 C211 1.37(3) .
C211 C212 1.32(2) .
C212 C213 1.416(18) .
C212 C214 1.52(2) .
N301 C306 1.290(18) .
N301 C302 1.354(16) .
C302 C303 1.391(19) .
C302 C309 1.45(2) .
C303 C304 1.37(3) .
C304 C305 1.43(3) .
C305 C306 1.378(18) .
C305 C307 1.50(3) .
N308 C313 1.332(19) .
N308 C309 1.373(18) .
C309 C310 1.43(2) .
C310 C311 1.43(3) .
C311 C312 1.33(3) .
C312 C313 1.41(2) .
C312 C314 1.53(3) .
N401 C406 1.336(18) .
N401 C402 1.38(2) .
C402 C403 1.39(2) .
C402 C409 1.41(2) .
C403 C404 1.42(3) .
C404 C405 1.34(3) .
C405 C406 1.41(2) .
C405 C407 1.54(3) .
N408 C413 1.355(19) .
N408 C409 1.356(19) .
C409 C410 1.40(2) .
C410 C411 1.25(3) .
C411 C412 1.48(3) .
C412 C413 1.38(2) .
C412 C414 1.52(3) .
O415 C416 1.444(18) .
C416 C417 1.44(4) .
N501 C506 1.318(15) .
N501 C502 1.337(15) .
C502 C503 1.373(18) .
C502 C509 1.47(2) .
C503 C504 1.37(2) .
C504 C505 1.38(2) .
C505 C506 1.370(17) .
C505 C507 1.494(19) .
N508 C513 1.334(17) .
N508 C509 1.343(17) .
C509 C510 1.410(17) .
C510 C511 1.41(2) .
C511 C512 1.30(2) .
C512 C513 1.377(18) .
C512 C514 1.50(2) .
