#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:13:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180417 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208685.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_7208685
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            'C160 H140 N66 Ni9 O24 W6'
_chemical_formula_weight         5002.64
_chemical_name_common            (Ni(Ni(4,4'dmbpy)(H2O))8(W(CN)8)6)*18H2O
_chemical_name_systematic
;
{Ni[Ni(4,4'dmbpy)(H2O)]8[W(CN)8]6}*18H2O
;
_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                93.1280(10)
_cell_angle_beta                 112.1450(10)
_cell_angle_gamma                115.2360(10)
_cell_formula_units_Z            1
_cell_length_a                   18.9503(2)
_cell_length_b                   19.5178(2)
_cell_length_c                   20.1197(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6025.51(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (ALTOMARE et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44302
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    3.597
_exptl_absorpt_correction_T_max  0.6721
_exptl_absorpt_correction_T_min  0.4117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2450
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.657
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         26189
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0802P)²+42.4471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                21458
_reflns_number_total             26189
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce25537e.txt
_cod_data_source_block           2b
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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               7208685
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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.642642(16) 0.464013(15) 0.327478(13) 0.02320(7) Uani 1 1 d . . .
W2 W 0.483720(17) 0.736970(15) 0.387571(14) 0.02554(7) Uani 1 1 d . . .
W3 W 0.812895(16) 0.700522(16) 0.715122(14) 0.02725(8) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 0.5000 0.0188(2) Uani 1 2 d S . .
Ni2 Ni 0.80012(5) 0.76763(5) 0.45977(5) 0.02905(19) Uani 1 1 d . . .
Ni3 Ni 0.81485(5) 0.44636(5) 0.60013(5) 0.02802(18) Uani 1 1 d . . .
Ni4 Ni 0.59706(6) 0.81702(5) 0.68241(5) 0.02998(19) Uani 1 1 d . . .
Ni5 Ni 0.36389(6) 0.49563(5) 0.16205(4) 0.02812(18) Uani 1 1 d . . .
C11 C 0.5919(4) 0.4859(4) 0.4013(3) 0.0222(12) Uani 1 1 d . . .
N11 N 0.5627(3) 0.4941(3) 0.4392(3) 0.0239(11) Uani 1 1 d . . .
C12 C 0.7105(4) 0.5876(4) 0.3775(4) 0.0287(14) Uani 1 1 d . . .
N12 N 0.7473(4) 0.6547(4) 0.4036(3) 0.0339(13) Uani 1 1 d . . .
C13 C 0.7101(4) 0.4439(4) 0.4319(4) 0.0248(13) Uani 1 1 d . . .
N13 N 0.7468(4) 0.4398(4) 0.4901(3) 0.0307(12) Uani 1 1 d . . .
C14 C 0.5431(4) 0.3527(4) 0.3250(4) 0.0266(13) Uani 1 1 d . . .
N14 N 0.4925(4) 0.2938(4) 0.3247(3) 0.0315(13) Uani 1 1 d . . .
C15 C 0.5259(5) 0.4688(4) 0.2567(4) 0.0299(14) Uani 1 1 d . . .
N15 N 0.4678(4) 0.4770(4) 0.2219(3) 0.0328(13) Uani 1 1 d . . .
C16 C 0.7759(5) 0.5012(5) 0.3471(4) 0.0354(16) Uani 1 1 d . . .
N16 N 0.8472(5) 0.5244(5) 0.3586(4) 0.0475(17) Uani 1 1 d . . .
C17 C 0.6293(6) 0.3702(5) 0.2540(4) 0.0393(17) Uani 1 1 d . . .
N17 N 0.6222(6) 0.3195(4) 0.2147(4) 0.0530(19) Uani 1 1 d . . .
C18 C 0.6635(5) 0.5157(5) 0.2391(4) 0.0325(15) Uani 1 1 d . . .
N18 N 0.6746(5) 0.5457(4) 0.1940(4) 0.0432(16) Uani 1 1 d . . .
C21 C 0.4876(4) 0.6403(4) 0.4334(3) 0.0221(12) Uani 1 1 d . . .
N21 N 0.4888(3) 0.5896(3) 0.4570(3) 0.0242(11) Uani 1 1 d . . .
C22 C 0.6114(4) 0.7498(4) 0.4179(4) 0.0314(15) Uani 1 1 d . . .
N22 N 0.6784(4) 0.7555(4) 0.4331(4) 0.0386(15) Uani 1 1 d . . .
C23 C 0.3617(5) 0.6678(4) 0.3920(4) 0.0309(14) Uani 1 1 d . . .
N23 N 0.2976(4) 0.6295(4) 0.3945(3) 0.0353(13) Uani 1 1 d . . .
C24 C 0.5242(5) 0.7742(4) 0.5048(4) 0.0305(14) Uani 1 1 d . . .
N24 N 0.5490(4) 0.7935(4) 0.5683(4) 0.0369(14) Uani 1 1 d . . .
C25 C 0.4306(5) 0.6407(4) 0.2942(4) 0.0299(14) Uani 1 1 d . . .
N25 N 0.4080(4) 0.5902(4) 0.2452(3) 0.0328(13) Uani 1 1 d . . .
C26 C 0.3933(8) 0.7733(8) 0.3262(8) 0.080(4) Uani 1 1 d . . .
N26 N 0.3409(9) 0.7889(10) 0.2910(9) 0.127(6) Uani 1 1 d . . .
C27 C 0.5683(8) 0.8628(6) 0.4266(6) 0.060(3) Uani 1 1 d . . .
N27 N 0.6149(8) 0.9277(6) 0.4469(6) 0.087(4) Uani 1 1 d . . .
C28 C 0.5207(8) 0.7822(6) 0.3022(6) 0.058(2) Uani 1 1 d . . .
N28 N 0.5399(8) 0.8046(6) 0.2564(6) 0.081(3) Uani 1 1 d . . .
C31 C 0.6834(4) 0.6219(4) 0.6310(3) 0.0232(12) Uani 1 1 d . . .
N31 N 0.6151(3) 0.5786(3) 0.5855(3) 0.0252(11) Uani 1 1 d . . .
C32 C 0.8115(4) 0.7210(4) 0.6115(4) 0.0302(14) Uani 1 1 d . . .
N32 N 0.8077(4) 0.7335(4) 0.5553(3) 0.0333(13) Uani 1 1 d . . .
C33 C 0.8118(4) 0.5989(5) 0.6651(4) 0.0306(15) Uani 1 1 d . . .
N33 N 0.8070(4) 0.5426(4) 0.6365(3) 0.0322(13) Uani 1 1 d . . .
C34 C 0.7344(5) 0.7564(4) 0.7004(4) 0.0337(16) Uani 1 1 d . . .
N34 N 0.6883(4) 0.7828(4) 0.6935(4) 0.0394(15) Uani 1 1 d . . .
C35 C 0.7481(4) 0.6180(4) 0.7668(3) 0.0291(14) Uani 1 1 d . . .
N35 N 0.7103(4) 0.5765(4) 0.7933(3) 0.0329(13) Uani 1 1 d . . .
C36 C 0.8529(6) 0.7653(5) 0.8256(5) 0.047(2) Uani 1 1 d . . .
N36 N 0.8734(6) 0.8000(5) 0.8841(4) 0.062(2) Uani 1 1 d . . .
C37 C 0.9093(5) 0.8195(5) 0.7330(5) 0.0414(18) Uani 1 1 d . . .
N37 N 0.9593(6) 0.8822(5) 0.7429(5) 0.067(2) Uani 1 1 d . . .
C38 C 0.9288(5) 0.6984(5) 0.7856(5) 0.0454(19) Uani 1 1 d . . .
N38 N 0.9912(5) 0.6981(5) 0.8278(5) 0.066(2) Uani 1 1 d . . .
N201 N 0.8635(4) 0.8826(4) 0.5199(4) 0.0359(14) Uani 1 1 d . . .
C202 C 0.8262(6) 0.9205(5) 0.5389(6) 0.051(2) Uani 1 1 d . . .
H202 H 0.7646 0.8953 0.5186 0.062 Uiso 1 1 calc R . .
C203 C 0.8735(7) 0.9938(5) 0.5861(7) 0.063(3) Uani 1 1 d . . .
H203 H 0.8443 1.0183 0.5979 0.075 Uiso 1 1 calc R . .
C204 C 0.9627(7) 1.0323(5) 0.6165(7) 0.063(3) Uani 1 1 d . . .
C205 C 1.0014(6) 0.9925(5) 0.5960(5) 0.048(2) Uani 1 1 d . . .
H205 H 1.0629 1.0167 0.6152 0.057 Uiso 1 1 calc R . .
C206 C 0.9503(5) 0.9188(4) 0.5483(4) 0.0369(17) Uani 1 1 d . . .
C207 C 0.9864(5) 0.8715(4) 0.5257(4) 0.0358(16) Uani 1 1 d . . .
C208 C 1.0741(5) 0.9024(5) 0.5420(5) 0.0440(19) Uani 1 1 d . . .
H208 H 1.1144 0.9554 0.5690 0.053 Uiso 1 1 calc R . .
C209 C 1.1016(6) 0.8545(6) 0.5182(6) 0.053(2) Uani 1 1 d . . .
C210 C 1.0427(6) 0.7798(5) 0.4799(6) 0.050(2) Uani 1 1 d . . .
H210 H 1.0603 0.7462 0.4632 0.060 Uiso 1 1 calc R . .
C211 C 0.9551(5) 0.7515(5) 0.4647(5) 0.0399(17) Uani 1 1 d . . .
H211 H 0.9141 0.6985 0.4378 0.048 Uiso 1 1 calc R . .
N212 N 0.9278(4) 0.7970(4) 0.4870(3) 0.0327(13) Uani 1 1 d . . .
C213 C 1.0185(9) 1.1120(6) 0.6705(9) 0.100(6) Uani 1 1 d . . .
H21A H 1.0800 1.1282 0.6853 0.150 Uiso 1 1 calc R . .
H21B H 1.0077 1.1098 0.7145 0.150 Uiso 1 1 calc R . .
H21C H 1.0042 1.1500 0.6469 0.150 Uiso 1 1 calc R . .
C214 C 1.1966(7) 0.8890(7) 0.5350(9) 0.083(4) Uani 1 1 d . . .
H21D H 1.2282 0.9440 0.5632 0.124 Uiso 1 1 calc R . .
H21E H 1.2017 0.8859 0.4884 0.124 Uiso 1 1 calc R . .
H21F H 1.2215 0.8596 0.5644 0.124 Uiso 1 1 calc R . .
O215 O 0.7968(4) 0.8077(4) 0.3651(3) 0.0464(14) Uani 1 1 d . . .
C216 C 0.7685(10) 0.7631(9) 0.2988(8) 0.087(4) Uani 1 1 d . . .
H21G H 0.7946 0.7280 0.3054 0.105 Uiso 1 1 calc R . .
H21H H 0.7899 0.7973 0.2686 0.105 Uiso 1 1 calc R . .
C217 C 0.6676(11) 0.7117(14) 0.2546(8) 0.126(8) Uani 1 1 d . . .
H21I H 0.6531 0.6809 0.2067 0.188 Uiso 1 1 calc R . .
H21J H 0.6408 0.7456 0.2461 0.188 Uiso 1 1 calc R . .
H21K H 0.6456 0.6762 0.2831 0.188 Uiso 1 1 calc R . .
N301 N 0.9357(4) 0.5215(4) 0.6069(3) 0.0315(12) Uani 1 1 d . . .
C302 C 0.9512(5) 0.5443(5) 0.5493(4) 0.0342(15) Uani 1 1 d . . .
H302 H 0.9041 0.5244 0.5009 0.041 Uiso 1 1 calc R . .
C303 C 1.0332(5) 0.5955(5) 0.5591(5) 0.0400(18) Uani 1 1 d . . .
H303 H 1.0419 0.6102 0.5174 0.048 Uiso 1 1 calc R . .
C304 C 1.1035(5) 0.6261(5) 0.6283(5) 0.0409(18) Uani 1 1 d . . .
C305 C 1.0861(5) 0.6015(5) 0.6872(5) 0.0398(17) Uani 1 1 d . . .
H305 H 1.1324 0.6200 0.7358 0.048 Uiso 1 1 calc R . .
C306 C 1.0023(5) 0.5507(5) 0.6752(4) 0.0351(16) Uani 1 1 d . . .
C307 C 0.9792(5) 0.5204(5) 0.7346(4) 0.0378(17) Uani 1 1 d . . .
C308 C 1.0373(6) 0.5475(6) 0.8099(5) 0.054(2) Uani 1 1 d . . .
H308 H 1.0955 0.5875 0.8259 0.064 Uiso 1 1 calc R . .
C309 C 1.0102(6) 0.5159(7) 0.8618(5) 0.064(3) Uani 1 1 d . . .
C310 C 0.9262(6) 0.4566(7) 0.8358(5) 0.067(3) Uani 1 1 d . . .
H310 H 0.9062 0.4324 0.8695 0.080 Uiso 1 1 calc R . .
C311 C 0.8705(6) 0.4317(6) 0.7605(5) 0.055(2) Uani 1 1 d . . .
H311 H 0.8124 0.3910 0.7438 0.066 Uiso 1 1 calc R . .
N312 N 0.8956(4) 0.4631(4) 0.7107(4) 0.0375(14) Uani 1 1 d . . .
C313 C 1.1935(6) 0.6817(6) 0.6401(7) 0.058(2) Uani 1 1 d . . .
H31A H 1.2338 0.6964 0.6928 0.087 Uiso 1 1 calc R . .
H31B H 1.1947 0.7287 0.6245 0.087 Uiso 1 1 calc R . .
H31C H 1.2110 0.6564 0.6107 0.087 Uiso 1 1 calc R . .
C314 C 1.0722(8) 0.5477(10) 0.9443(6) 0.092(5) Uani 1 1 d . . .
H31D H 1.1285 0.5898 0.9513 0.137 Uiso 1 1 calc R . .
H31E H 1.0801 0.5055 0.9643 0.137 Uiso 1 1 calc R . .
H31F H 1.0479 0.5682 0.9702 0.137 Uiso 1 1 calc R . .
O315 O 0.8322(3) 0.3532(3) 0.5666(3) 0.0411(12) Uani 1 1 d D . .
H315 H 0.8835 0.3601 0.5909 0.05(3) Uiso 1 1 d R A .
C316 C 0.781(2) 0.2758(14) 0.5762(19) 0.050(11) Uiso 0.23(2) 1 d PD A 3
H31G H 0.7648 0.2821 0.6166 0.061 Uiso 0.23(2) 1 calc PR A 3
H31H H 0.8152 0.2477 0.5888 0.061 Uiso 0.23(2) 1 calc PR A 3
C317 C 0.697(2) 0.229(2) 0.5004(17) 0.041(10) Uiso 0.23(2) 1 d PD A 3
H31I H 0.6612 0.1769 0.5044 0.061 Uiso 0.23(2) 1 calc PR A 3
H31J H 0.7141 0.2233 0.4609 0.061 Uiso 0.23(2) 1 calc PR A 3
H31K H 0.6639 0.2573 0.4888 0.061 Uiso 0.23(2) 1 calc PR A 3
C318 C 0.7482(14) 0.2168(12) 0.5873(11) 0.096(7) Uiso 0.77(2) 1 d PD A 4
H31L H 0.7013 0.1636 0.5588 0.145 Uiso 0.77(2) 1 calc PR A 4
H31M H 0.7319 0.2390 0.6203 0.145 Uiso 0.77(2) 1 calc PR A 4
H31N H 0.8016 0.2150 0.6170 0.145 Uiso 0.77(2) 1 calc PR A 4
C319 C 0.7641(18) 0.2702(11) 0.5316(14) 0.148(11) Uiso 0.77(2) 1 d PD A 4
H31O H 0.7800 0.2466 0.4985 0.177 Uiso 0.77(2) 1 calc PR A 4
H31P H 0.7086 0.2688 0.5001 0.177 Uiso 0.77(2) 1 calc PR A 4
N401 N 0.5202(5) 0.8656(4) 0.6844(4) 0.0382(14) Uani 1 1 d . . .
C404 C 0.4392(9) 0.9498(7) 0.7051(7) 0.072(3) Uani 1 1 d . . .
N412 N 0.6881(5) 0.9329(4) 0.6989(4) 0.0451(17) Uani 1 1 d . . .
C413 C 0.3963(11) 0.9948(10) 0.7183(9) 0.100(5) Uani 1 1 d . B .
H41A H 0.3411 0.9587 0.7182 0.150 Uiso 1 1 calc R . .
H41B H 0.3851 1.0216 0.6789 0.150 Uiso 1 1 calc R . .
H41C H 0.4346 1.0336 0.7665 0.150 Uiso 1 1 calc R . .
N427 N 0.6412(5) 0.8433(5) 0.7982(4) 0.0505(19) Uani 1 1 d . . .
C402 C 0.4438(12) 0.8338(8) 0.6824(10) 0.046(4) Uani 0.520(8) 1 d P B 1
H402 H 0.4133 0.7782 0.6719 0.055 Uiso 0.520(8) 1 calc PR B 1
C403 C 0.4032(10) 0.8735(10) 0.6939(9) 0.045(4) Uani 0.520(8) 1 d P B 1
H403 H 0.3480 0.8453 0.6939 0.054 Uiso 0.520(8) 1 calc PR B 1
C405 C 0.5309(13) 0.9926(10) 0.7112(11) 0.056(5) Uani 0.520(8) 1 d P B 1
H405 H 0.5618 1.0481 0.7219 0.067 Uiso 0.520(8) 1 calc PR B 1
C406 C 0.5669(12) 0.9479(9) 0.7007(10) 0.047(4) Uani 0.520(8) 1 d P B 1
C407 C 0.6600(12) 0.9821(9) 0.7110(10) 0.048(4) Uani 0.520(8) 1 d P B 1
C408 C 0.7090(16) 1.0608(12) 0.7266(17) 0.088(8) Uani 0.520(8) 1 d P B 1
H408 H 0.6861 1.0942 0.7327 0.106 Uiso 0.520(8) 1 calc PR B 1
C409 C 0.7978(15) 1.0939(11) 0.7340(16) 0.081(8) Uani 0.520(8) 1 d P B 1
C410 C 0.8262(15) 1.0364(12) 0.7277(15) 0.077(7) Uani 0.520(8) 1 d P B 1
H410 H 0.8846 1.0525 0.7368 0.092 Uiso 0.520(8) 1 calc PR B 1
C411 C 0.7653(12) 0.9568(10) 0.7080(11) 0.055(5) Uani 0.520(8) 1 d P B 1
H411 H 0.7828 0.9191 0.7012 0.066 Uiso 0.520(8) 1 calc PR B 1
C414 C 0.8657(18) 1.1738(16) 0.748(2) 0.16(2) Uani 0.520(8) 1 d P B 1
H41D H 0.9175 1.1728 0.7497 0.241 Uiso 0.520(8) 1 calc PR B 1
H41E H 0.8806 1.2049 0.7962 0.241 Uiso 0.520(8) 1 calc PR B 1
H41F H 0.8447 1.1973 0.7088 0.241 Uiso 0.520(8) 1 calc PR B 1
C417 C 0.4677(14) 0.8796(13) 0.6277(12) 0.056(5) Uani 0.480(8) 1 d P B 2
H417 H 0.4628 0.8644 0.5799 0.067 Uiso 0.480(8) 1 calc PR B 2
C418 C 0.4196(19) 0.9149(17) 0.6338(15) 0.079(7) Uani 0.480(8) 1 d P B 2
H418 H 0.3753 0.9152 0.5911 0.094 Uiso 0.480(8) 1 calc PR B 2
C420 C 0.4801(14) 0.9203(14) 0.7646(14) 0.061(6) Uani 0.480(8) 1 d P B 2
H420 H 0.4775 0.9270 0.8106 0.073 Uiso 0.480(8) 1 calc PR B 2
C421 C 0.5228(12) 0.8820(10) 0.7522(10) 0.042(4) Uani 0.480(8) 1 d P B 2
C422 C 0.5832(13) 0.8668(11) 0.8128(11) 0.047(4) Uani 0.480(8) 1 d P B 2
C423 C 0.5959(11) 0.8803(10) 0.8852(9) 0.038(4) Uani 0.480(8) 1 d P B 2
H423 H 0.5629 0.8998 0.8975 0.045 Uiso 0.480(8) 1 calc PR B 2
C424 C 0.651(2) 0.8677(16) 0.9368(18) 0.085(9) Uani 0.480(8) 1 d P B 2
C425 C 0.6950(17) 0.8423(17) 0.9203(12) 0.076(7) Uani 0.480(8) 1 d P B 2
H425 H 0.7348 0.8320 0.9581 0.091 Uiso 0.480(8) 1 calc PR B 2
C426 C 0.6869(16) 0.8290(14) 0.8478(10) 0.063(6) Uani 0.480(8) 1 d P B 2
H426 H 0.7196 0.8074 0.8380 0.075 Uiso 0.480(8) 1 calc PR B 2
C429 C 0.670(3) 0.884(3) 1.0207(14) 0.134(17) Uani 0.480(8) 1 d P B 2
H42A H 0.6327 0.9046 1.0269 0.201 Uiso 0.480(8) 1 calc PR B 2
H42B H 0.7311 0.9234 1.0508 0.201 Uiso 0.480(8) 1 calc PR B 2
H42C H 0.6576 0.8358 1.0367 0.201 Uiso 0.480(8) 1 calc PR B 2
N501 N 0.4241(4) 0.5577(4) 0.1016(3) 0.0324(13) Uani 1 1 d . . .
C502 C 0.4746(6) 0.6346(5) 0.1178(5) 0.0447(19) Uani 1 1 d . . .
H502 H 0.4884 0.6656 0.1635 0.054 Uiso 1 1 calc R . .
C503 C 0.5083(6) 0.6719(5) 0.0721(5) 0.049(2) Uani 1 1 d . . .
H503 H 0.5442 0.7272 0.0866 0.059 Uiso 1 1 calc R . .
C504 C 0.4897(6) 0.6289(6) 0.0057(5) 0.049(2) Uani 1 1 d . . .
C505 C 0.4366(6) 0.5495(5) -0.0120(4) 0.0434(19) Uani 1 1 d . . .
H505 H 0.4221 0.5177 -0.0576 0.052 Uiso 1 1 calc R . .
C506 C 0.4036(5) 0.5146(5) 0.0358(4) 0.0380(17) Uani 1 1 d . . .
C507 C 0.3442(6) 0.4298(5) 0.0182(4) 0.0430(19) Uani 1 1 d . . .
C508 C 0.3129(7) 0.3779(6) -0.0480(5) 0.058(3) Uani 1 1 d . . .
H508 H 0.3301 0.3958 -0.0852 0.070 Uiso 1 1 calc R . .
C509 C 0.2563(9) 0.2996(7) -0.0601(6) 0.078(4) Uani 1 1 d . . .
C510 C 0.2318(9) 0.2772(7) -0.0046(7) 0.077(4) Uani 1 1 d . . .
H510 H 0.1916 0.2242 -0.0115 0.093 Uiso 1 1 calc R . .
C511 C 0.2652(7) 0.3311(6) 0.0595(5) 0.059(3) Uani 1 1 d . . .
H511 H 0.2490 0.3140 0.0973 0.070 Uiso 1 1 calc R . .
N512 N 0.3191(4) 0.4060(4) 0.0720(3) 0.0391(15) Uani 1 1 d . . .
C513 C 0.5232(7) 0.6674(7) -0.0477(6) 0.065(3) Uani 1 1 d . . .
H51A H 0.5028 0.6271 -0.0917 0.097 Uiso 1 1 calc R . .
H51B H 0.5870 0.6957 -0.0231 0.097 Uiso 1 1 calc R . .
H51C H 0.5014 0.7043 -0.0626 0.097 Uiso 1 1 calc R . .
C514 C 0.2212(13) 0.2421(8) -0.1318(8) 0.120(7) Uani 1 1 d . . .
H51D H 0.1830 0.1896 -0.1305 0.179 Uiso 1 1 calc R . .
H51E H 0.2696 0.2420 -0.1389 0.179 Uiso 1 1 calc R . .
H51F H 0.1881 0.2573 -0.1730 0.179 Uiso 1 1 calc R . .
O515 O 0.2565(4) 0.5127(4) 0.0974(3) 0.0453(14) Uani 1 1 d . . .
O61E O 0.9946(4) 0.3747(3) 0.6437(3) 0.0424(13) Uiso 1 1 d . . .
H61E H 1.0422 0.4051 0.6429 0.08(4) Uiso 1 1 d R . .
C62E C 1.0207(10) 0.3651(9) 0.7179(8) 0.087(4) Uiso 1 1 d . . .
H62A H 1.0516 0.4176 0.7526 0.105 Uiso 1 1 calc R . .
H62B H 0.9672 0.3337 0.7237 0.105 Uiso 1 1 calc R . .
C63E C 1.0749(11) 0.3292(10) 0.7415(9) 0.098(4) Uiso 1 1 d . . .
H63A H 1.0872 0.3260 0.7928 0.148 Uiso 1 1 calc R . .
H63B H 1.1297 0.3607 0.7388 0.148 Uiso 1 1 calc R . .
H63C H 1.0450 0.2763 0.7091 0.148 Uiso 1 1 calc R . .
O71E O 1.0561(12) 0.7811(11) 0.6753(11) 0.174(6) Uiso 1 1 d . . .
C73E C 1.2046(11) 0.8701(10) 0.7438(9) 0.100(5) Uiso 1 1 d . . .
H73A H 1.2577 0.8886 0.7902 0.150 Uiso 1 1 calc R . .
H73B H 1.1908 0.9129 0.7354 0.150 Uiso 1 1 calc R . .
H73C H 1.2136 0.8529 0.7024 0.150 Uiso 1 1 calc R . .
C72E C 1.1388(14) 0.8102(13) 0.7482(13) 0.138(7) Uiso 1 1 d . . .
H72A H 1.1295 0.8273 0.7899 0.165 Uiso 1 1 calc R . .
H72B H 1.1528 0.7672 0.7575 0.165 Uiso 1 1 calc R . .
O1H O 0.7483(6) 0.9180(5) 0.3448(5) 0.075(2) Uiso 1 1 d . . .
O2H O 0.9082(7) 0.6001(6) 0.9313(6) 0.098(3) Uiso 1 1 d . . .
O3H O 0.7637(10) 0.9774(9) 0.2329(8) 0.143(5) Uiso 1 1 d . . .
O4H O 1.1609(12) 0.7565(11) 0.9320(11) 0.181(7) Uiso 1 1 d . . .
O5H O 1.2674(16) 0.6705(14) 0.9192(14) 0.234(10) Uiso 1 1 d . . .
O6H O 0.5920(11) 0.8682(10) 0.1464(10) 0.076(4) Uiso 0.50 1 d P . .
O7H O 1.3840(9) 0.7809(8) 0.8935(8) 0.057(3) Uiso 0.50 1 d P . .
O8H O 1.1019(13) 1.0342(12) 0.7933(12) 0.095(6) Uiso 0.50 1 d P . .
O9H O 0.2985(15) 0.6656(14) 0.0800(13) 0.107(7) Uiso 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'
O O 0.0106 0.0060 '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
C12 W1 C17 146.7(3) . .
C12 W1 C11 71.5(2) . .
C17 W1 C11 141.7(3) . .
C12 W1 C13 90.6(3) . .
C17 W1 C13 98.1(3) . .
C11 W1 C13 73.2(2) . .
C12 W1 C14 143.1(2) . .
C17 W1 C14 70.2(3) . .
C11 W1 C14 71.6(2) . .
C13 W1 C14 78.1(2) . .
C12 W1 C16 75.6(3) . .
C17 W1 C16 77.1(3) . .
C11 W1 C16 130.3(3) . .
C13 W1 C16 70.9(3) . .
C14 W1 C16 130.5(3) . .
C12 W1 C18 76.5(3) . .
C17 W1 C18 77.0(3) . .
C11 W1 C18 132.2(3) . .
C13 W1 C18 142.2(3) . .
C14 W1 C18 131.7(3) . .
C16 W1 C18 71.4(3) . .
C12 W1 C15 91.4(3) . .
C17 W1 C15 98.9(3) . .
C11 W1 C15 74.7(2) . .
C13 W1 C15 145.3(2) . .
C14 W1 C15 79.7(3) . .
C16 W1 C15 142.6(3) . .
C18 W1 C15 71.4(3) . .
C26 W2 C22 145.3(3) . .
C26 W2 C25 91.1(5) . .
C22 W2 C25 89.7(3) . .
C26 W2 C24 110.1(5) . .
C22 W2 C24 86.8(3) . .
C25 W2 C24 146.7(3) . .
C26 W2 C21 140.4(4) . .
C22 W2 C21 72.5(2) . .
C25 W2 C21 73.9(2) . .
C24 W2 C21 73.4(2) . .
C26 W2 C23 71.0(3) . .
C22 W2 C23 143.4(3) . .
C25 W2 C23 83.4(3) . .
C24 W2 C23 80.0(3) . .
C21 W2 C23 71.0(2) . .
C26 W2 C27 80.9(5) . .
C22 W2 C27 76.5(4) . .
C25 W2 C27 140.3(3) . .
C24 W2 C27 70.4(3) . .
C21 W2 C27 133.1(3) . .
C23 W2 C27 128.7(4) . .
C26 W2 C28 73.4(4) . .
C22 W2 C28 74.2(4) . .
C25 W2 C28 70.6(3) . .
C24 W2 C28 138.9(4) . .
C21 W2 C28 130.7(3) . .
C23 W2 C28 135.0(4) . .
C27 W2 C28 69.9(4) . .
C32 W3 C38 111.8(3) . .
C32 W3 C34 86.0(3) . .
C38 W3 C34 146.7(3) . .
C32 W3 C31 73.6(2) . .
C38 W3 C31 139.7(3) . .
C34 W3 C31 71.0(2) . .
C32 W3 C35 144.6(3) . .
C38 W3 C35 86.9(3) . .
C34 W3 C35 94.1(3) . .
C31 W3 C35 73.0(2) . .
C32 W3 C37 70.5(3) . .
C38 W3 C37 79.6(3) . .
C34 W3 C37 80.6(3) . .
C31 W3 C37 135.2(3) . .
C35 W3 C37 144.6(3) . .
C32 W3 C33 76.8(3) . .
C38 W3 C33 71.6(3) . .
C34 W3 C33 141.5(3) . .
C31 W3 C33 71.2(2) . .
C35 W3 C33 81.5(3) . .
C37 W3 C33 123.5(3) . .
C32 W3 C36 139.9(3) . .
C38 W3 C36 74.3(4) . .
C34 W3 C36 74.2(3) . .
C31 W3 C36 128.4(3) . .
C35 W3 C36 72.8(3) . .
C37 W3 C36 72.0(3) . .
C33 W3 C36 138.0(3) . .
N31 Ni1 N31 180.000(1) 2_666 .
N31 Ni1 N11 89.9(2) 2_666 .
N31 Ni1 N11 90.1(2) . .
N31 Ni1 N11 90.1(2) 2_666 2_666
N31 Ni1 N11 89.9(2) . 2_666
N11 Ni1 N11 180.000(1) . 2_666
N31 Ni1 N21 90.0(2) 2_666 2_666
N31 Ni1 N21 90.0(2) . 2_666
N11 Ni1 N21 91.5(2) . 2_666
N11 Ni1 N21 88.5(2) 2_666 2_666
N31 Ni1 N21 90.0(2) 2_666 .
N31 Ni1 N21 90.0(2) . .
N11 Ni1 N21 88.5(2) . .
N11 Ni1 N21 91.5(2) 2_666 .
N21 Ni1 N21 180.0(3) 2_666 .
N12 Ni2 N32 90.3(2) . .
N12 Ni2 N22 91.3(3) . .
N32 Ni2 N22 91.9(2) . .
N12 Ni2 N201 175.3(3) . .
N32 Ni2 N201 88.9(3) . .
N22 Ni2 N201 93.3(3) . .
N12 Ni2 N212 96.1(3) . .
N32 Ni2 N212 92.1(2) . .
N22 Ni2 N212 171.5(3) . .
N201 Ni2 N212 79.3(3) . .
N12 Ni2 O215 92.2(3) . .
N32 Ni2 O215 177.4(3) . .
N22 Ni2 O215 89.0(2) . .
N201 Ni2 O215 88.6(3) . .
N212 Ni2 O215 86.7(2) . .
N23 Ni3 N33 91.8(3) 2_666 .
N23 Ni3 N13 91.9(2) 2_666 .
N33 Ni3 N13 92.4(2) . .
N23 Ni3 N301 173.3(2) 2_666 .
N33 Ni3 N301 89.0(2) . .
N13 Ni3 N301 94.8(2) . .
N23 Ni3 N312 94.5(2) 2_666 .
N33 Ni3 N312 86.4(3) . .
N13 Ni3 N312 173.5(2) . .
N301 Ni3 N312 78.9(2) . .
N23 Ni3 O315 91.6(2) 2_666 .
N33 Ni3 O315 176.0(2) . .
N13 Ni3 O315 89.4(2) . .
N301 Ni3 O315 87.4(2) . .
N312 Ni3 O315 91.3(3) . .
N34 Ni4 N14 92.1(3) . 2_666
N34 Ni4 N401 171.4(3) . .
N14 Ni4 N401 93.8(3) 2_666 .
N34 Ni4 N24 92.8(3) . .
N14 Ni4 N24 91.3(2) 2_666 .
N401 Ni4 N24 93.3(3) . .
N34 Ni4 N412 90.1(3) . .
N14 Ni4 N412 174.7(2) 2_666 .
N401 Ni4 N412 83.5(3) . .
N24 Ni4 N412 93.4(3) . .
N34 Ni4 N427 90.4(3) . .
N14 Ni4 N427 88.7(3) 2_666 .
N401 Ni4 N427 83.5(3) . .
N24 Ni4 N427 176.8(3) . .
N412 Ni4 N427 86.4(3) . .
N35 Ni5 N25 90.3(2) 2_666 .
N35 Ni5 N501 171.4(2) 2_666 .
N25 Ni5 N501 96.7(2) . .
N35 Ni5 N512 93.5(2) 2_666 .
N25 Ni5 N512 175.2(3) . .
N501 Ni5 N512 79.2(2) . .
N35 Ni5 N15 91.7(2) 2_666 .
N25 Ni5 N15 91.9(2) . .
N501 Ni5 N15 92.9(2) . .
N512 Ni5 N15 91.0(3) . .
N35 Ni5 O515 88.9(2) 2_666 .
N25 Ni5 O515 89.8(2) . .
N501 Ni5 O515 86.3(2) . .
N512 Ni5 O515 87.3(3) . .
N15 Ni5 O515 178.2(2) . .
N11 C11 W1 177.1(6) . .
C11 N11 Ni1 174.6(5) . .
N12 C12 W1 179.0(6) . .
C12 N12 Ni2 170.2(5) . .
N13 C13 W1 173.5(6) . .
C13 N13 Ni3 172.5(6) . .
N14 C14 W1 178.2(6) . .
C14 N14 Ni4 175.2(6) . 2_666
N15 C15 W1 175.0(6) . .
C15 N15 Ni5 177.8(6) . .
N16 C16 W1 176.7(8) . .
N17 C17 W1 179.7(8) . .
N18 C18 W1 177.1(7) . .
N21 C21 W2 179.4(5) . .
C21 N21 Ni1 175.7(5) . .
N22 C22 W2 178.9(7) . .
C22 N22 Ni2 178.9(7) . .
N23 C23 W2 178.2(6) . .
C23 N23 Ni3 175.3(6) . 2_666
N24 C24 W2 176.9(7) . .
C24 N24 Ni4 173.0(6) . .
N25 C25 W2 175.1(6) . .
C25 N25 Ni5 176.0(6) . .
N26 C26 W2 176.4(16) . .
N27 C27 W2 177.1(12) . .
N28 C28 W2 178.6(10) . .
N31 C31 W3 178.1(6) . .
C31 N31 Ni1 174.7(5) . .
N32 C32 W3 176.4(7) . .
C32 N32 Ni2 172.9(6) . .
N33 C33 W3 176.9(6) . .
C33 N33 Ni3 171.4(6) . .
N34 C34 W3 175.7(7) . .
C34 N34 Ni4 173.2(7) . .
N35 C35 W3 175.4(6) . .
C35 N35 Ni5 176.1(6) . 2_666
N36 C36 W3 179.3(10) . .
N37 C37 W3 179.0(9) . .
N38 C38 W3 175.8(9) . .
C206 N201 C202 118.2(7) . .
C206 N201 Ni2 115.6(5) . .
C202 N201 Ni2 125.8(6) . .
N201 C202 C203 122.7(9) . .
N201 C202 H202 118.7 . .
C203 C202 H202 118.7 . .
C202 C203 C204 120.5(9) . .
C202 C203 H203 119.7 . .
C204 C203 H203 119.7 . .
C203 C204 C205 116.5(9) . .
C203 C204 C213 123.1(10) . .
C205 C204 C213 120.3(10) . .
C206 C205 C204 120.2(8) . .
C206 C205 H205 119.9 . .
C204 C205 H205 119.9 . .
N201 C206 C205 121.8(8) . .
N201 C206 C207 114.6(7) . .
C205 C206 C207 123.5(7) . .
N212 C207 C208 121.7(7) . .
N212 C207 C206 115.2(6) . .
C208 C207 C206 123.1(7) . .
C209 C208 C207 119.1(8) . .
C209 C208 H208 120.4 . .
C207 C208 H208 120.4 . .
C210 C209 C208 118.8(8) . .
C210 C209 C214 122.5(9) . .
C208 C209 C214 118.6(9) . .
C209 C210 C211 120.0(8) . .
C209 C210 H210 120.0 . .
C211 C210 H210 120.0 . .
N212 C211 C210 121.7(8) . .
N212 C211 H211 119.1 . .
C210 C211 H211 119.1 . .
C211 N212 C207 118.6(7) . .
C211 N212 Ni2 126.2(5) . .
C207 N212 Ni2 114.9(5) . .
C204 C213 H21A 109.5 . .
C204 C213 H21B 109.5 . .
H21A C213 H21B 109.5 . .
C204 C213 H21C 109.5 . .
H21A C213 H21C 109.5 . .
H21B C213 H21C 109.5 . .
C209 C214 H21D 109.5 . .
C209 C214 H21E 109.5 . .
H21D C214 H21E 109.5 . .
C209 C214 H21F 109.5 . .
H21D C214 H21F 109.5 . .
H21E C214 H21F 109.5 . .
C216 O215 Ni2 125.2(8) . .
O215 C216 C217 115.5(11) . .
O215 C216 H21G 108.4 . .
C217 C216 H21G 108.4 . .
O215 C216 H21H 108.4 . .
C217 C216 H21H 108.4 . .
H21G C216 H21H 107.5 . .
C216 C217 H21I 109.5 . .
C216 C217 H21J 109.5 . .
H21I C217 H21J 109.5 . .
C216 C217 H21K 109.5 . .
H21I C217 H21K 109.5 . .
H21J C217 H21K 109.5 . .
C306 N301 C302 119.0(6) . .
C306 N301 Ni3 115.6(5) . .
C302 N301 Ni3 125.4(5) . .
N301 C302 C303 121.4(7) . .
N301 C302 H302 119.3 . .
C303 C302 H302 119.3 . .
C302 C303 C304 121.4(8) . .
C302 C303 H303 119.3 . .
C304 C303 H303 119.3 . .
C303 C304 C305 116.2(7) . .
C303 C304 C313 122.2(8) . .
C305 C304 C313 121.6(8) . .
C306 C305 C304 120.7(8) . .
C306 C305 H305 119.7 . .
C304 C305 H305 119.7 . .
N301 C306 C305 121.3(7) . .
N301 C306 C307 115.0(6) . .
C305 C306 C307 123.6(7) . .
N312 C307 C308 120.8(7) . .
N312 C307 C306 115.2(7) . .
C308 C307 C306 124.0(7) . .
C309 C308 C307 120.2(9) . .
C309 C308 H308 119.9 . .
C307 C308 H308 119.9 . .
C310 C309 C308 117.6(9) . .
C310 C309 C314 122.1(10) . .
C308 C309 C314 120.3(10) . .
C309 C310 C311 120.3(9) . .
C309 C310 H310 119.9 . .
C311 C310 H310 119.9 . .
N312 C311 C310 122.3(9) . .
N312 C311 H311 118.8 . .
C310 C311 H311 118.8 . .
C311 N312 C307 118.7(7) . .
C311 N312 Ni3 126.3(6) . .
C307 N312 Ni3 114.2(5) . .
C304 C313 H31A 109.5 . .
C304 C313 H31B 109.5 . .
H31A C313 H31B 109.5 . .
C304 C313 H31C 109.5 . .
H31A C313 H31C 109.5 . .
H31B C313 H31C 109.5 . .
C309 C314 H31D 109.5 . .
C309 C314 H31E 109.5 . .
H31D C314 H31E 109.5 . .
C309 C314 H31F 109.5 . .
H31D C314 H31F 109.5 . .
H31E C314 H31F 109.5 . .
C316 O315 C319 31.9(15) . .
C316 O315 Ni3 117.8(18) . .
C319 O315 Ni3 126.6(14) . .
C316 O315 H315 100.3 . .
C319 O315 H315 114.7 . .
Ni3 O315 H315 113.8 . .
O315 C316 C317 107(2) . .
O315 C316 H31G 110.4 . .
C317 C316 H31G 110.4 . .
O315 C316 H31H 110.4 . .
C317 C316 H31H 110.4 . .
H31G C316 H31H 108.6 . .
C316 C317 H31I 109.5 . .
C316 C317 H31J 109.5 . .
H31I C317 H31J 109.5 . .
C316 C317 H31K 109.5 . .
H31I C317 H31K 109.5 . .
H31J C317 H31K 109.5 . .
C319 C318 H31L 109.5 . .
C319 C318 H31M 109.5 . .
H31L C318 H31M 109.5 . .
C319 C318 H31N 109.5 . .
H31L C318 H31N 109.5 . .
H31M C318 H31N 109.5 . .
O315 C319 C318 115.9(18) . .
O315 C319 H31O 108.3 . .
C318 C319 H31O 108.3 . .
O315 C319 H31P 108.3 . .
C318 C319 H31P 108.3 . .
H31O C319 H31P 107.4 . .
C402 N401 C417 71.5(13) . .
C402 N401 C421 67.4(11) . .
C417 N401 C421 118.1(13) . .
C402 N401 C406 118.3(11) . .
C417 N401 C406 78.9(13) . .
C421 N401 C406 82.1(11) . .
C402 N401 Ni4 130.3(8) . .
C417 N401 Ni4 127.8(11) . .
C421 N401 Ni4 114.1(9) . .
C406 N401 Ni4 110.9(9) . .
C403 C404 C418 69.8(15) . .
C403 C404 C420 63.6(13) . .
C418 C404 C420 116.1(16) . .
C403 C404 C413 122.0(15) . .
C418 C404 C413 121.8(15) . .
C420 C404 C413 119.3(13) . .
C403 C404 C405 117.2(12) . .
C418 C404 C405 82.6(16) . .
C420 C404 C405 82.4(13) . .
C413 C404 C405 120.5(13) . .
C411 N412 C407 122.0(12) . .
C411 N412 Ni4 126.0(10) . .
C407 N412 Ni4 111.1(8) . .
C404 C413 H41A 109.5 . .
C404 C413 H41B 109.5 . .
H41A C413 H41B 109.5 . .
C404 C413 H41C 109.5 . .
H41A C413 H41C 109.5 . .
H41B C413 H41C 109.5 . .
C426 N427 C422 116.9(14) . .
C426 N427 Ni4 134.4(11) . .
C422 N427 Ni4 106.6(9) . .
N401 C402 C403 125.3(14) . .
N401 C402 H402 117.3 . .
C403 C402 H402 117.3 . .
C404 C403 C402 120.9(15) . .
C404 C403 H403 119.5 . .
C402 C403 H403 119.5 . .
C406 C405 C404 117.4(14) . .
C406 C405 H405 121.3 . .
C404 C405 H405 121.3 . .
C405 C406 N401 120.7(16) . .
C405 C406 C407 123.5(15) . .
N401 C406 C407 115.7(14) . .
N412 C407 C408 122.4(19) . .
N412 C407 C406 118.3(13) . .
C408 C407 C406 119.1(19) . .
C407 C408 C409 119(2) . .
C407 C408 H408 120.4 . .
C409 C408 H408 120.4 . .
C410 C409 C414 112(2) . .
C410 C409 C408 114.5(17) . .
C414 C409 C408 133(3) . .
C411 C410 C409 118(2) . .
C411 C410 H410 120.8 . .
C409 C410 H410 120.8 . .
N412 C411 C410 122.9(18) . .
N412 C411 H411 118.5 . .
C410 C411 H411 118.5 . .
C409 C414 H41D 109.5 . .
C409 C414 H41E 109.5 . .
H41D C414 H41E 109.5 . .
C409 C414 H41F 109.5 . .
H41D C414 H41F 109.5 . .
H41E C414 H41F 109.5 . .
N401 C417 C418 125(2) . .
N401 C417 H417 117.7 . .
C418 C417 H417 117.7 . .
C417 C418 C404 117(2) . .
C417 C418 H418 121.5 . .
C404 C418 H418 121.5 . .
C421 C420 C404 118.2(19) . .
C421 C420 H420 120.9 . .
C404 C420 H420 120.9 . .
N401 C421 C420 121.5(18) . .
N401 C421 C422 115.6(14) . .
C420 C421 C422 122.4(18) . .
C423 C422 N427 116.4(17) . .
C423 C422 C421 124.4(16) . .
N427 C422 C421 118.9(14) . .
C424 C423 C422 122.4(18) . .
C424 C423 H423 118.8 . .
C422 C423 H423 118.8 . .
C425 C424 C423 119(3) . .
C425 C424 C429 117(3) . .
C423 C424 C429 125(2) . .
C424 C425 C426 122(3) . .
C424 C425 H425 119.0 . .
C426 C425 H425 119.0 . .
N427 C426 C425 123(2) . .
N427 C426 H426 118.5 . .
C425 C426 H426 118.5 . .
C424 C429 H42A 109.5 . .
C424 C429 H42B 109.5 . .
H42A C429 H42B 109.5 . .
C424 C429 H42C 109.5 . .
H42A C429 H42C 109.5 . .
H42B C429 H42C 109.5 . .
C502 N501 C506 117.5(7) . .
C502 N501 Ni5 127.3(5) . .
C506 N501 Ni5 115.0(5) . .
N501 C502 C503 123.7(8) . .
N501 C502 H502 118.2 . .
C503 C502 H502 118.2 . .
C504 C503 C502 119.8(8) . .
C504 C503 H503 120.1 . .
C502 C503 H503 120.1 . .
C505 C504 C503 117.0(7) . .
C505 C504 C513 121.1(8) . .
C503 C504 C513 121.9(9) . .
C504 C505 C506 121.0(8) . .
C504 C505 H505 119.5 . .
C506 C505 H505 119.5 . .
N501 C506 C505 121.1(8) . .
N501 C506 C507 115.9(6) . .
C505 C506 C507 123.0(7) . .
N512 C507 C508 121.5(8) . .
N512 C507 C506 114.9(7) . .
C508 C507 C506 123.6(7) . .
C507 C508 C509 119.6(8) . .
C507 C508 H508 120.2 . .
C509 C508 H508 120.2 . .
C508 C509 C510 117.6(9) . .
C508 C509 C514 120.5(10) . .
C510 C509 C514 121.9(11) . .
C511 C510 C509 119.9(10) . .
C511 C510 H510 120.0 . .
C509 C510 H510 120.0 . .
N512 C511 C510 123.4(8) . .
N512 C511 H511 118.3 . .
C510 C511 H511 118.3 . .
C511 N512 C507 118.0(7) . .
C511 N512 Ni5 127.0(5) . .
C507 N512 Ni5 114.8(5) . .
C504 C513 H51A 109.5 . .
C504 C513 H51B 109.5 . .
H51A C513 H51B 109.5 . .
C504 C513 H51C 109.5 . .
H51A C513 H51C 109.5 . .
H51B C513 H51C 109.5 . .
C509 C514 H51D 109.5 . .
C509 C514 H51E 109.5 . .
H51D C514 H51E 109.5 . .
C509 C514 H51F 109.5 . .
H51D C514 H51F 109.5 . .
H51E C514 H51F 109.5 . .
C62E O61E H61E 104.0 . .
C63E C62E O61E 118.1(13) . .
C63E C62E H62A 107.8 . .
O61E C62E H62A 107.8 . .
C63E C62E H62B 107.8 . .
O61E C62E H62B 107.8 . .
H62A C62E H62B 107.1 . .
C62E C63E H63A 109.5 . .
C62E C63E H63B 109.5 . .
H63A C63E H63B 109.5 . .
C62E C63E H63C 109.5 . .
H63A C63E H63C 109.5 . .
H63B C63E H63C 109.5 . .
C72E C73E H73A 109.5 . .
C72E C73E H73B 109.5 . .
H73A C73E H73B 109.5 . .
C72E C73E H73C 109.5 . .
H73A C73E H73C 109.5 . .
H73B C73E H73C 109.5 . .
C73E C72E O71E 109.4(19) . .
C73E C72E H72A 109.8 . .
O71E C72E H72A 109.8 . .
C73E C72E H72B 109.8 . .
O71E C72E H72B 109.8 . .
H72A C72E H72B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C12 2.145(7) .
W1 C17 2.152(8) .
W1 C11 2.161(6) .
W1 C13 2.167(6) .
W1 C14 2.169(7) .
W1 C16 2.171(7) .
W1 C18 2.173(7) .
W1 C15 2.178(7) .
W2 C26 2.121(11) .
W2 C22 2.155(7) .
W2 C25 2.156(7) .
W2 C24 2.158(7) .
W2 C21 2.162(6) .
W2 C23 2.163(7) .
W2 C27 2.169(10) .
W2 C28 2.183(9) .
W3 C32 2.138(7) .
W3 C38 2.139(9) .
W3 C34 2.139(8) .
W3 C31 2.149(7) .
W3 C35 2.155(7) .
W3 C37 2.157(8) .
W3 C33 2.161(8) .
W3 C36 2.172(8) .
Ni1 N31 2.025(5) 2_666
Ni1 N31 2.025(5) .
Ni1 N11 2.030(5) .
Ni1 N11 2.030(5) 2_666
Ni1 N21 2.049(6) 2_666
Ni1 N21 2.049(6) .
Ni2 N12 2.032(7) .
Ni2 N32 2.043(6) .
Ni2 N22 2.061(7) .
Ni2 N201 2.062(6) .
Ni2 N212 2.066(6) .
Ni2 O215 2.087(5) .
Ni3 N23 2.061(6) 2_666
Ni3 N33 2.063(7) .
Ni3 N13 2.064(6) .
Ni3 N301 2.073(6) .
Ni3 N312 2.079(6) .
Ni3 O315 2.101(6) .
Ni4 N34 2.048(7) .
Ni4 N14 2.058(6) 2_666
Ni4 N401 2.060(7) .
Ni4 N24 2.064(6) .
Ni4 N412 2.088(7) .
Ni4 N427 2.103(7) .
Ni5 N35 2.042(6) 2_666
Ni5 N25 2.048(6) .
Ni5 N501 2.068(6) .
Ni5 N512 2.071(6) .
Ni5 N15 2.080(6) .
Ni5 O515 2.140(6) .
C11 N11 1.137(8) .
C12 N12 1.161(10) .
C13 N13 1.141(9) .
C14 N14 1.138(9) .
N14 Ni4 2.058(6) 2_666
C15 N15 1.146(10) .
C16 N16 1.147(10) .
C17 N17 1.158(11) .
C18 N18 1.143(10) .
C21 N21 1.125(8) .
C22 N22 1.141(10) .
C23 N23 1.146(9) .
N23 Ni3 2.061(6) 2_666
C24 N24 1.157(10) .
C25 N25 1.159(10) .
C26 N26 1.154(15) .
C27 N27 1.126(13) .
C28 N28 1.155(12) .
C31 N31 1.147(8) .
C32 N32 1.151(9) .
C33 N33 1.165(10) .
C34 N34 1.162(10) .
C35 N35 1.137(9) .
N35 Ni5 2.042(6) 2_666
C36 N36 1.158(11) .
C37 N37 1.130(12) .
C38 N38 1.170(11) .
N201 C206 1.338(10) .
N201 C202 1.345(11) .
C202 C203 1.367(13) .
C202 H202 0.9500 .
C203 C204 1.373(15) .
C203 H203 0.9500 .
C204 C205 1.410(13) .
C204 C213 1.505(14) .
C205 C206 1.375(11) .
C205 H205 0.9500 .
C206 C207 1.500(11) .
C207 N212 1.343(10) .
C207 C208 1.394(10) .
C208 C209 1.391(13) .
C208 H208 0.9500 .
C209 C210 1.344(13) .
C209 C214 1.514(12) .
C210 C211 1.404(11) .
C210 H210 0.9500 .
C211 N212 1.335(10) .
C211 H211 0.9500 .
C213 H21A 0.9800 .
C213 H21B 0.9800 .
C213 H21C 0.9800 .
C214 H21D 0.9800 .
C214 H21E 0.9800 .
C214 H21F 0.9800 .
O215 C216 1.327(15) .
C216 C217 1.56(2) .
C216 H21G 0.9900 .
C216 H21H 0.9900 .
C217 H21I 0.9800 .
C217 H21J 0.9800 .
C217 H21K 0.9800 .
N301 C306 1.341(10) .
N301 C302 1.352(9) .
C302 C303 1.370(10) .
C302 H302 0.9500 .
C303 C304 1.378(12) .
C303 H303 0.9500 .
C304 C305 1.402(12) .
C304 C313 1.493(11) .
C305 C306 1.380(10) .
C305 H305 0.9500 .
C306 C307 1.490(11) .
C307 N312 1.360(10) .
C307 C308 1.395(12) .
C308 C309 1.393(13) .
C308 H308 0.9500 .
C309 C310 1.371(14) .
C309 C314 1.521(14) .
C310 C311 1.386(13) .
C310 H310 0.9500 .
C311 N312 1.336(10) .
C311 H311 0.9500 .
C313 H31A 0.9800 .
C313 H31B 0.9800 .
C313 H31C 0.9800 .
C314 H31D 0.9800 .
C314 H31E 0.9800 .
C314 H31F 0.9800 .
O315 C316 1.478(19) .
O315 C319 1.480(17) .
O315 H315 0.8525 .
C316 C317 1.570(19) .
C316 H31G 0.9900 .
C316 H31H 0.9900 .
C317 H31I 0.9800 .
C317 H31J 0.9800 .
C317 H31K 0.9800 .
C318 C319 1.596(18) .
C318 H31L 0.9800 .
C318 H31M 0.9800 .
C318 H31N 0.9800 .
C319 H31O 0.9900 .
C319 H31P 0.9900 .
N401 C402 1.291(19) .
N401 C417 1.33(2) .
N401 C421 1.360(19) .
N401 C406 1.408(17) .
C404 C403 1.31(2) .
C404 C418 1.39(3) .
C404 C420 1.46(3) .
C404 C413 1.501(15) .
C404 C405 1.52(3) .
N412 C411 1.26(2) .
N412 C407 1.333(19) .
C413 H41A 0.9800 .
C413 H41B 0.9800 .
C413 H41C 0.9800 .
N427 C426 1.19(2) .
N427 C422 1.470(19) .
C402 C403 1.37(2) .
C402 H402 0.9500 .
C403 H403 0.9500 .
C405 C406 1.37(3) .
C405 H405 0.9500 .
C406 C407 1.52(3) .
C407 C408 1.35(2) .
C408 C409 1.46(3) .
C408 H408 0.9500 .
C409 C410 1.45(4) .
C409 C414 1.46(3) .
C410 C411 1.40(2) .
C410 H410 0.9500 .
C411 H411 0.9500 .
C414 H41D 0.9800 .
C414 H41E 0.9800 .
C414 H41F 0.9800 .
C417 C418 1.39(3) .
C417 H417 0.9500 .
C418 H418 0.9500 .
C420 C421 1.39(3) .
C420 H420 0.9500 .
C421 C422 1.47(3) .
C422 C423 1.37(2) .
C423 C424 1.29(4) .
C423 H423 0.9500 .
C424 C425 1.27(4) .
C424 C429 1.57(4) .
C425 C426 1.41(3) .
C425 H425 0.9500 .
C426 H426 0.9500 .
C429 H42A 0.9800 .
C429 H42B 0.9800 .
C429 H42C 0.9800 .
N501 C502 1.327(11) .
N501 C506 1.350(9) .
C502 C503 1.379(11) .
C502 H502 0.9500 .
C503 C504 1.374(13) .
C503 H503 0.9500 .
C504 C505 1.372(13) .
C504 C513 1.522(11) .
C505 C506 1.393(10) .
C505 H505 0.9500 .
C506 C507 1.476(12) .
C507 N512 1.367(9) .
C507 C508 1.378(12) .
C508 C509 1.383(15) .
C508 H508 0.9500 .
C509 C510 1.386(15) .
C509 C514 1.499(15) .
C510 C511 1.356(14) .
C510 H510 0.9500 .
C511 N512 1.317(11) .
C511 H511 0.9500 .
C513 H51A 0.9800 .
C513 H51B 0.9800 .
C513 H51C 0.9800 .
C514 H51D 0.9800 .
C514 H51E 0.9800 .
C514 H51F 0.9800 .
O61E C62E 1.435(15) .
O61E H61E 0.8484 .
C62E C63E 1.44(2) .
C62E H62A 0.9900 .
C62E H62B 0.9900 .
C63E H63A 0.9800 .
C63E H63B 0.9800 .
C63E H63C 0.9800 .
O71E C72E 1.53(3) .
C73E C72E 1.33(2) .
C73E H73A 0.9800 .
C73E H73B 0.9800 .
C73E H73C 0.9800 .
C72E H72A 0.9900 .
C72E H72B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O315 H315 O61E 0.85 1.85 2.699(8) 179.7 .
O61E H61E N16 0.85 1.97 2.820(9) 179.8 2_766
