#------------------------------------------------------------------------------
#$Date: 2019-03-21 01:11:10 +0200 (Thu, 21 Mar 2019) $
#$Revision: 214229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/31/7123163.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_7123163
loop_
_publ_author_name
'Paille, Grégoire'
'Boulmier, Amandine'
'Bensaid, Alexandre'
'Ha-Thi, Minh-Huong'
'Tran, Thu-Trang'
'Pino, Thomas'
'Marrot, Jérôme'
'Rivière, Eric'
'Hendon, Christopher H.'
'Oms, Olivier'
'Gomez-Mingot, Maria'
'Fontecave, Marc'
'Mellot-Draznieks, Caroline'
'Dolbecq, Anne'
'Mialane, Pierre'
_publ_section_title
;
 An unprecedented {Ni14SiW9} hybrid polyoxometalate with high
 photocatalytic hydrogen evolution activity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01269A
_journal_year                    2019
_chemical_formula_sum            'C28 H210 N7 Na12 Ni14 O134 P14 Si W9'
_chemical_formula_weight         6004.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-26 deposited with the CCDC.    2019-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.942(6)
_cell_angle_beta                 90.443(7)
_cell_angle_gamma                98.293(7)
_cell_formula_units_Z            2
_cell_length_a                   15.2253(17)
_cell_length_b                   23.007(2)
_cell_length_c                   29.976(3)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.24
_cell_volume                     9616.0(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            266718
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.194
_diffrn_reflns_theta_max         25.194
_diffrn_reflns_theta_min         2.239
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.942
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2014/5)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             5826
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_platon_squeeze_details          'Spek, A. L. (2015). Acta Cryst. C71, 9-18'
_refine_diff_density_max         5.349
_refine_diff_density_min         -5.909
_refine_diff_density_rms         0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1772
_refine_ls_number_reflns         34100
_refine_ls_number_restraints     911
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0935P)²+832.5519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25967
_reflns_number_total             34100
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc01269a2.cif
_cod_data_source_block           wid2598_a_sq
_cod_original_cell_volume        9616.2(18)
_cod_database_code               7123163
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.230
_shelx_estimated_absorpt_t_max   0.368
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
W1 W 0.94470(5) 0.79001(2) 0.42621(2) 0.04815(16) Uani 1 1 d . U .
W2 W 1.05948(5) 0.74329(3) 0.32620(2) 0.05327(17) Uani 1 1 d . U .
W3 W 1.09604(4) 0.69258(2) 0.41587(2) 0.04291(14) Uani 1 1 d . U .
W4 W 0.92507(3) 0.57624(2) 0.43949(2) 0.03252(12) Uani 1 1 d . U .
W5 W 0.77503(4) 0.67321(2) 0.44931(2) 0.03699(13) Uani 1 1 d . U .
W6 W 0.73164(4) 0.72845(2) 0.35029(2) 0.05019(15) Uani 1 1 d . U .
W7 W 0.84591(5) 0.68241(2) 0.25101(2) 0.05493(17) Uani 1 1 d . U .
W8 W 1.01405(5) 0.57538(3) 0.23965(2) 0.04911(16) Uani 1 1 d . U .
W9 W 1.05159(4) 0.52504(2) 0.32876(2) 0.03853(13) Uani 1 1 d . U .
Ni1 Ni 0.69949(13) 0.58196(7) 0.27484(5) 0.0423(4) Uani 1 1 d . U .
Ni2 Ni 0.86672(11) 0.48063(6) 0.26568(5) 0.0338(4) Uani 1 1 d . U .
Ni3 Ni 0.74232(10) 0.52918(6) 0.37077(5) 0.0294(3) Uani 1 1 d . U .
Ni4 Ni 0.56617(10) 0.46849(7) 0.30916(5) 0.0337(4) Uani 1 1 d . U .
Ni5 Ni 0.73699(10) 0.37704(6) 0.28192(5) 0.0274(3) Uani 1 1 d . U .
Ni6 Ni 0.69720(12) 0.41948(6) 0.19910(5) 0.0357(4) Uani 1 1 d . U .
Ni7 Ni 0.63003(18) 0.44628(8) 0.11082(6) 0.0644(6) Uani 1 1 d . U .
Ni8 Ni 0.83099(16) 0.37447(9) 0.09150(6) 0.0575(6) Uani 1 1 d . U .
Ni9 Ni 0.52028(13) 0.34243(7) 0.13875(5) 0.0452(4) Uani 1 1 d . U .
Ni10 Ni 0.62377(9) 0.25747(6) 0.29086(4) 0.0256(3) Uani 1 1 d . U .
Ni11 Ni 0.51922(10) 0.14484(6) 0.17532(5) 0.0306(4) Uani 1 1 d . U .
Ni12 Ni 0.50041(11) 0.09971(6) 0.25901(5) 0.0311(4) Uani 1 1 d . U .
Ni13 Ni 0.66424(11) 0.05212(6) 0.28150(5) 0.0326(4) Uani 1 1 d . U .
Ni14 Ni 0.53026(13) -0.05774(7) 0.17678(6) 0.0421(4) Uani 1 1 d . U .
Si1 Si 0.89423(15) 0.63033(10) 0.34465(8) 0.0114(5) Uani 1 1 d . U .
P1 P 0.6333(2) 0.40096(13) 0.37650(10) 0.0299(7) Uani 1 1 d . U .
P2 P 0.4568(2) 0.33681(13) 0.31984(11) 0.0339(7) Uani 1 1 d . U .
P3 P 0.5271(3) 0.48900(14) 0.21163(11) 0.0484(8) Uani 1 1 d . U .
P4 P 0.4228(3) 0.43743(18) 0.11325(14) 0.0738(11) Uani 1 1 d . U .
P5 P 0.7256(5) 0.4086(2) 0.01403(14) 0.0831(15) Uani 1 1 d . U .
P6 P 0.6399(3) 0.30174(16) 0.04500(12) 0.0564(10) Uani 1 1 d . U .
P7 P 0.8497(2) 0.32856(13) 0.18456(10) 0.0307(7) Uani 1 1 d . U .
P8 P 0.6542(2) 0.27096(13) 0.18132(9) 0.0288(7) Uani 1 1 d . U .
P9 P 0.6216(2) 0.17817(13) 0.35954(10) 0.0309(7) Uani 1 1 d . U .
P10 P 0.7813(2) 0.18062(12) 0.29906(10) 0.0287(7) Uani 1 1 d . U .
P11 P 0.5529(2) 0.01528(14) 0.10349(10) 0.0350(8) Uani 1 1 d . U .
P12 P 0.3847(2) 0.02153(15) 0.15799(11) 0.0378(8) Uani 1 1 d . U .
P13 P 0.7173(3) -0.07698(15) 0.21546(12) 0.0455(9) Uani 1 1 d . U .
P14 P 0.5600(3) -0.07737(15) 0.27761(12) 0.0457(9) Uani 1 1 d . U .
O1 O 0.9442(8) 0.8661(4) 0.4672(4) 0.066(3) Uani 1 1 d . U .
O2 O 0.8779(6) 0.7400(4) 0.4541(3) 0.0425(17) Uani 1 1 d . U .
O3 O 0.8467(7) 0.7793(4) 0.3847(3) 0.0468(18) Uani 1 1 d . U .
O4 O 1.0515(7) 0.7721(4) 0.4505(3) 0.0470(18) Uani 1 1 d . U .
O5 O 1.0188(7) 0.8111(4) 0.3809(4) 0.0552(19) Uani 1 1 d . U .
O6 O 0.9768(6) 0.6939(4) 0.3695(3) 0.0406(15) Uani 1 1 d . U .
O7 O 1.1325(9) 0.7882(5) 0.3030(4) 0.069(3) Uani 1 1 d . U .
O8 O 0.9527(8) 0.7358(4) 0.2918(3) 0.0577(19) Uani 1 1 d . U .
O9 O 1.0725(7) 0.6610(4) 0.2844(3) 0.053(2) Uani 1 1 d . U .
O10 O 1.1426(7) 0.7341(4) 0.3717(3) 0.0495(18) Uani 1 1 d . U .
O11 O 1.1922(7) 0.7061(4) 0.4506(3) 0.050(2) Uani 1 1 d . U .
O12 O 1.1036(7) 0.6161(4) 0.3667(3) 0.048(2) Uani 1 1 d . U .
O13 O 1.0144(6) 0.6524(4) 0.4440(3) 0.0423(17) Uani 1 1 d . U .
O14 O 0.9748(6) 0.5586(4) 0.4840(3) 0.0394(19) Uani 1 1 d . U .
O15 O 0.8283(5) 0.5168(3) 0.4204(3) 0.0313(16) Uani 1 1 d . U .
O16 O 0.9902(6) 0.5345(4) 0.3851(3) 0.0427(17) Uani 1 1 d . U .
O17 O 0.8580(6) 0.6400(4) 0.4791(3) 0.0351(16) Uani 1 1 d . U .
O18 O 0.8479(6) 0.6107(3) 0.3872(3) 0.0335(14) Uani 1 1 d . U .
O19 O 0.7264(7) 0.7162(4) 0.4998(3) 0.050(2) Uani 1 1 d . U .
O20 O 0.6993(6) 0.6005(4) 0.4292(3) 0.0374(18) Uani 1 1 d . U .
O21 O 0.7273(6) 0.6992(4) 0.4021(3) 0.0415(17) Uani 1 1 d . U .
O22 O 0.6715(7) 0.7906(4) 0.3719(4) 0.062(2) Uani 1 1 d . U .
O23 O 0.6504(7) 0.6652(4) 0.3136(3) 0.0480(19) Uani 1 1 d . U .
O24 O 0.7806(7) 0.7435(4) 0.2953(3) 0.0542(18) Uani 1 1 d . U .
O25 O 0.8214(6) 0.6507(3) 0.3157(3) 0.0398(14) Uani 1 1 d . U .
O26 O 0.8618(9) 0.7137(4) 0.2060(4) 0.065(3) Uani 1 1 d . U .
O27 O 0.7484(8) 0.6249(4) 0.2288(3) 0.0541(18) Uani 1 1 d . U .
O28 O 0.9237(8) 0.6215(4) 0.2313(3) 0.0538(17) Uani 1 1 d . U .
O29 O 1.0741(8) 0.5723(5) 0.1915(4) 0.062(3) Uani 1 1 d . U .
O30 O 0.9421(7) 0.5011(4) 0.2154(3) 0.0463(18) Uani 1 1 d . U .
O31 O 1.0933(7) 0.5440(4) 0.2736(3) 0.0492(17) Uani 1 1 d . U .
O32 O 0.9426(6) 0.5733(3) 0.3074(3) 0.0368(14) Uani 1 1 d . U .
O33 O 1.1383(6) 0.4902(4) 0.3372(3) 0.048(2) Uani 1 1 d . U .
O34 O 0.9760(6) 0.4571(4) 0.2907(3) 0.0375(17) Uani 1 1 d . U .
O35 O 0.6617(6) 0.5478(3) 0.3255(3) 0.0392(15) Uani 1 1 d . U .
O36 O 0.7645(7) 0.5085(4) 0.2399(3) 0.0427(15) Uani 1 1 d . U .
O37 O 0.5891(7) 0.5516(4) 0.2290(3) 0.055(2) Uani 1 1 d . U .
O38 O 0.8032(5) 0.4664(3) 0.3197(3) 0.0330(15) Uani 1 1 d . U .
O39 O 0.8041(6) 0.3833(3) 0.2197(3) 0.0335(14) Uani 1 1 d . U .
O40 O 0.6328(5) 0.4628(3) 0.3683(3) 0.0324(15) Uani 1 1 d . U .
O41 O 0.6436(5) 0.4150(3) 0.2605(3) 0.0305(14) Uani 1 1 d . U .
O42 O 0.4909(6) 0.4681(4) 0.2512(3) 0.0476(18) Uani 1 1 d . U .
O43 O 0.4774(6) 0.3853(4) 0.2967(3) 0.0376(17) Uani 1 1 d . U .
O44 O 0.4846(6) 0.5285(4) 0.3547(3) 0.049(2) Uani 1 1 d . U .
O45 O 0.6706(5) 0.3531(3) 0.3330(2) 0.0272(14) Uani 1 1 d . U .
O46 O 0.8449(5) 0.3408(3) 0.2980(3) 0.0294(16) Uani 1 1 d . U .
O47 O 0.6616(5) 0.2897(3) 0.2358(2) 0.0276(15) Uani 1 1 d . U .
O48 O 0.7467(8) 0.4295(4) 0.1375(3) 0.0535(15) Uani 1 1 d . U .
O49 O 0.5783(7) 0.4371(4) 0.1759(3) 0.0451(14) Uani 1 1 d . U .
O50 O 0.6358(6) 0.3248(3) 0.1654(3) 0.0381(15) Uani 1 1 d . U .
O51 O 0.6721(11) 0.4549(5) 0.0502(4) 0.083(2) Uani 1 1 d . U .
O52 O 0.5075(9) 0.4559(5) 0.0905(4) 0.080(2) Uani 1 1 d . U .
O53 O 0.5907(8) 0.3502(4) 0.0833(3) 0.0523(17) Uani 1 1 d . U .
O54 O 0.6634(9) 0.5451(4) 0.1406(3) 0.072(3) Uani 1 1 d . U .
O55 O 0.8791(8) 0.3420(4) 0.1404(3) 0.0525(18) Uani 1 1 d . U .
O56 O 0.8145(11) 0.4033(5) 0.0363(4) 0.083(2) Uani 1 1 d . U .
O57 O 0.7320(8) 0.2998(4) 0.0630(4) 0.063(2) Uani 1 1 d . U .
O58 O 0.9402(9) 0.4462(5) 0.1200(4) 0.070(2) Uani 1 1 d . U .
O59 O 0.9286(10) 0.3236(6) 0.0496(4) 0.083(3) Uani 1 1 d . U .
O60 O 0.4143(7) 0.3725(5) 0.1159(3) 0.0617(19) Uani 1 1 d . U .
O61 O 0.4479(7) 0.3310(4) 0.1939(3) 0.049(2) Uani 1 1 d . U .
O62 O 0.4787(6) 0.2455(4) 0.1009(3) 0.045(2) Uani 1 1 d . U .
O63 O 0.7513(5) 0.2386(3) 0.2940(3) 0.0308(15) Uani 1 1 d . U .
O64 O 0.5795(5) 0.1681(3) 0.2416(3) 0.0303(15) Uani 1 1 d . U .
O65 O 0.6014(5) 0.2360(3) 0.3503(3) 0.0316(15) Uani 1 1 d . U .
O66 O 0.4938(5) 0.2747(3) 0.2920(3) 0.0323(17) Uani 1 1 d . U .
O67 O 0.5879(6) 0.2113(3) 0.1541(3) 0.0323(16) Uani 1 1 d . U .
O68 O 0.5986(6) 0.0757(4) 0.1434(3) 0.0352(18) Uani 1 1 d . U .
O69 O 0.4312(6) 0.0845(4) 0.1970(3) 0.0376(16) Uani 1 1 d . U .
O70 O 0.4321(6) 0.2103(4) 0.2022(3) 0.0384(19) Uani 1 1 d . U .
O71 O 0.4373(6) 0.0923(4) 0.1097(3) 0.0354(17) Uani 1 1 d . U .
O72 O 0.5787(6) 0.1158(3) 0.3185(3) 0.0328(15) Uani 1 1 d . U .
O73 O 0.5777(6) 0.0322(4) 0.2239(3) 0.0338(15) Uani 1 1 d . U .
O74 O 0.4152(6) 0.1632(4) 0.2962(3) 0.040(2) Uani 1 1 d . U .
O75 O 0.4218(6) 0.0309(4) 0.2788(3) 0.0472(19) Uani 1 1 d . U .
O76 O 0.7483(6) -0.0074(3) 0.2492(3) 0.045(2) Uani 1 1 d . U .
O77 O 0.5963(7) -0.0086(4) 0.3088(3) 0.0506(18) Uani 1 1 d . U .
O78 O 0.7351(5) 0.1195(3) 0.2604(3) 0.0302(16) Uani 1 1 d . U .
O79 O 0.7482(6) 0.1078(3) 0.3477(3) 0.0405(17) Uani 1 1 d . U .
O80 O 0.6526(8) -0.0843(4) 0.1740(3) 0.0572(18) Uani 1 1 d . U .
O81 O 0.4977(7) -0.0823(4) 0.2359(3) 0.0533(19) Uani 1 1 d . U .
O82 O 0.4047(7) -0.0361(4) 0.1660(3) 0.0482(17) Uani 1 1 d . U .
O83 O 0.5608(7) -0.0451(4) 0.1124(3) 0.0431(17) Uani 1 1 d . U .
O84 O 0.4799(11) -0.1534(5) 0.1339(5) 0.093(3) Uani 1 1 d . U .
O85 O 0.6796(5) 0.4124(4) 0.4241(3) 0.0314(18) Uani 1 1 d . U .
O86 O 0.3588(7) 0.3215(5) 0.3252(3) 0.052(3) Uani 1 1 d . U .
O87 O 0.3412(10) 0.4438(7) 0.0883(4) 0.107(2) Uani 1 1 d . U .
O88 O 0.7432(13) 0.4236(5) -0.0319(4) 0.100(4) Uani 1 1 d . U .
O89 O 0.5804(8) 0.2374(4) 0.0283(3) 0.058(3) Uani 1 1 d . U .
O90 O 0.9229(6) 0.3162(4) 0.2111(3) 0.039(2) Uani 1 1 d . U .
O91 O 0.5950(7) 0.1753(4) 0.4073(3) 0.051(2) Uani 1 1 d . U .
O92 O 0.8804(6) 0.1850(4) 0.3007(3) 0.039(2) Uani 1 1 d . U .
O93 O 0.5857(6) 0.0108(4) 0.0540(3) 0.040(2) Uani 1 1 d . U .
O94 O 0.2879(6) 0.0229(5) 0.1524(4) 0.052(3) Uani 1 1 d . U .
O95 O 0.7981(7) -0.1107(4) 0.1974(3) 0.057(2) Uani 1 1 d . U .
O96 O 0.5107(8) -0.1111(4) 0.3078(3) 0.058(3) Uani 1 1 d . U .
O97 O 0.5101(5) 0.3226(4) 0.4007(3) 0.0338(18) Uani 1 1 d . U .
O98 O 0.3442(7) 0.4655(6) 0.1980(4) 0.107(2) Uani 1 1 d D U .
O99 O 0.5563(12) 0.3436(8) -0.0128(5) 0.118(3) Uani 1 1 d . U .
O100 O 0.7581(6) 0.2295(3) 0.1096(3) 0.035(2) Uani 1 1 d . U .
O101 O 0.6118(8) -0.1812(4) 0.2156(4) 0.063(3) Uani 1 1 d . U .
C1 C 0.5142(7) 0.3710(4) 0.3799(4) 0.033(2) Uani 1 1 d D U .
C2 C 0.4738(7) 0.4264(5) 0.4129(4) 0.044(3) Uani 1 1 d D U .
H2A H 0.453383 0.448759 0.393261 0.053 Uiso 1 1 calc R U .
H2B H 0.521779 0.456179 0.436246 0.053 Uiso 1 1 calc R U .
C3 C 0.3970(6) 0.4131(4) 0.4414(3) 0.036(3) Uani 1 1 d D U .
H3A H 0.347117 0.384386 0.418923 0.044 Uiso 1 1 calc R U .
H3B H 0.415975 0.391665 0.462130 0.044 Uiso 1 1 calc R U .
C4 C 0.3669(7) 0.4733(4) 0.4717(3) 0.034(3) Uani 1 1 d D U .
H4A H 0.419598 0.504232 0.489425 0.041 Uiso 1 1 calc R U .
H4B H 0.339638 0.490677 0.450283 0.041 Uiso 1 1 calc R U .
N5 N 0.3022(7) 0.4674(5) 0.5069(3) 0.045(3) Uani 1 1 d D U .
H5A H 0.247088 0.451468 0.491593 0.068 Uiso 1 1 calc R U .
H5B H 0.301212 0.506335 0.530273 0.068 Uiso 1 1 calc R U .
H5C H 0.318435 0.440865 0.520466 0.068 Uiso 1 1 calc R U .
C6 C 0.4259(8) 0.4896(5) 0.1768(5) 0.087(2) Uani 1 1 d D U .
C7 C 0.4080(10) 0.5552(5) 0.1879(5) 0.118(3) Uani 1 1 d D U .
H7A H 0.381302 0.556639 0.158237 0.141 Uiso 1 1 calc R U .
H7B H 0.465886 0.583851 0.195859 0.141 Uiso 1 1 calc R U .
C8 C 0.3480(9) 0.5819(16) 0.2285(5) 0.237(7) Uani 1 1 d D U .
H8A H 0.341345 0.618443 0.219600 0.284 Uiso 1 1 calc R U .
H8B H 0.398191 0.599192 0.253374 0.284 Uiso 1 1 calc R U .
C9 C 0.2782(10) 0.5965(13) 0.2654(5) 0.237(7) Uani 1 1 d D U .
H9A H 0.282790 0.560873 0.275808 0.284 Uiso 1 1 calc R U .
H9B H 0.225829 0.580226 0.241961 0.284 Uiso 1 1 calc R U .
N10 N 0.2292(8) 0.6348(5) 0.3088(4) 0.071(3) Uani 1 1 d D U .
H10A H 0.236636 0.621496 0.333401 0.106 Uiso 1 1 calc R U .
H10B H 0.170178 0.628648 0.300009 0.106 Uiso 1 1 calc R U .
H10C H 0.251738 0.676738 0.318519 0.106 Uiso 1 1 calc R U .
C11 C 0.6524(15) 0.3327(7) -0.0026(4) 0.078(2) Uani 1 1 d D U .
C12 C 0.6667(9) 0.2855(8) -0.0509(5) 0.113(4) Uani 1 1 d D U .
H12A H 0.655525 0.302555 -0.075890 0.135 Uiso 1 1 calc R U .
H12B H 0.623995 0.245975 -0.057847 0.135 Uiso 1 1 calc R U .
C13 C 0.7599(9) 0.2711(9) -0.0528(6) 0.190(6) Uani 1 1 d D U .
H13A H 0.802510 0.310884 -0.044683 0.228 Uiso 1 1 calc R U .
H13B H 0.770306 0.252776 -0.028437 0.228 Uiso 1 1 calc R U .
C14 C 0.7757(18) 0.2252(9) -0.1017(6) 0.394(9) Uani 1 1 d D U .
H14A H 0.789766 0.252365 -0.120548 0.473 Uiso 1 1 calc R U .
H14B H 0.832552 0.211679 -0.096686 0.473 Uiso 1 1 calc R U .
N15 N 0.7214(19) 0.1660(11) -0.1370(11) 0.394(9) Uani 1 1 d D U .
H15A H 0.676027 0.152258 -0.121980 0.591 Uiso 1 1 calc R U .
H15B H 0.756372 0.135477 -0.148724 0.591 Uiso 1 1 calc R U .
H15C H 0.698669 0.174385 -0.161747 0.591 Uiso 1 1 calc R U .
C16 C 0.7658(8) 0.2537(5) 0.1613(4) 0.0330(19) Uani 1 1 d . U .
C17 C 0.7845(10) 0.2008(5) 0.1763(4) 0.038(2) Uani 1 1 d . U .
H17A H 0.727170 0.174741 0.177003 0.045 Uiso 1 1 calc R U .
H17B H 0.812655 0.219660 0.209519 0.045 Uiso 1 1 calc R U .
C18 C 0.8437(9) 0.1580(6) 0.1442(5) 0.045(3) Uani 1 1 d . U .
H18A H 0.899110 0.184378 0.141319 0.055 Uiso 1 1 calc R U .
H18B H 0.813308 0.136318 0.111547 0.055 Uiso 1 1 calc R U .
C19 C 0.8689(10) 0.1063(6) 0.1624(5) 0.045(3) Uani 1 1 d . U .
H19A H 0.906264 0.079072 0.139215 0.054 Uiso 1 1 calc R U .
H19B H 0.903096 0.126950 0.194019 0.054 Uiso 1 1 calc R U .
N20 N 0.7842(8) 0.0666(5) 0.1669(4) 0.042(3) Uani 1 1 d . U .
H20A H 0.792815 0.051853 0.190588 0.064 Uiso 1 1 calc R U .
H20B H 0.768535 0.033286 0.138450 0.064 Uiso 1 1 calc R U .
H20C H 0.740072 0.090802 0.174433 0.064 Uiso 1 1 calc R U .
C21 C 0.7401(9) 0.1753(5) 0.3557(4) 0.0347(18) Uani 1 1 d . U .
C22 C 0.7970(8) 0.2220(5) 0.4003(4) 0.035(3) Uani 1 1 d . U .
H22A H 0.772558 0.216940 0.429365 0.042 Uiso 1 1 calc R U .
H22B H 0.858232 0.211813 0.398362 0.042 Uiso 1 1 calc R U .
C23 C 0.8006(9) 0.2886(6) 0.4053(4) 0.042(3) Uani 1 1 d . U .
H23A H 0.739050 0.297821 0.405231 0.050 Uiso 1 1 calc R U .
H23B H 0.828008 0.293978 0.376982 0.050 Uiso 1 1 calc R U .
C24 C 0.8528(9) 0.3364(5) 0.4509(4) 0.035(3) Uani 1 1 d . U .
H24A H 0.824687 0.332997 0.479720 0.042 Uiso 1 1 calc R U .
H24B H 0.914468 0.327786 0.451720 0.042 Uiso 1 1 calc R U .
N25 N 0.8534(8) 0.4022(5) 0.4513(4) 0.045(3) Uani 1 1 d . U .
H25A H 0.799421 0.404778 0.439463 0.067 Uiso 1 1 calc R U .
H25B H 0.896359 0.410335 0.432514 0.067 Uiso 1 1 calc R U .
H25C H 0.864668 0.431189 0.481985 0.067 Uiso 1 1 calc R U .
C26 C 0.4348(8) 0.0253(5) 0.1024(3) 0.0367(19) Uani 1 1 d D U .
C27 C 0.3798(8) -0.0156(4) 0.0567(3) 0.035(2) Uani 1 1 d D U .
H27A H 0.411076 -0.009907 0.029443 0.042 Uiso 1 1 calc R U .
H27B H 0.322754 0.000528 0.057645 0.042 Uiso 1 1 calc R U .
C28 C 0.3588(10) -0.0863(4) 0.0458(4) 0.054(4) Uani 1 1 d D U .
H28A H 0.415080 -0.103333 0.045267 0.065 Uiso 1 1 calc R U .
H28B H 0.324274 -0.093258 0.071671 0.065 Uiso 1 1 calc R U .
C29 C 0.3062(9) -0.1218(6) -0.0022(3) 0.060(4) Uani 1 1 d D U .
H29A H 0.280881 -0.165090 -0.004622 0.072 Uiso 1 1 calc R U .
H29B H 0.256427 -0.099547 -0.004548 0.072 Uiso 1 1 calc R U .
N30 N 0.3653(7) -0.1258(4) -0.0424(3) 0.045(3) Uani 1 1 d D U .
H30A H 0.369927 -0.089161 -0.047869 0.067 Uiso 1 1 calc R U .
H30B H 0.341823 -0.159068 -0.069508 0.067 Uiso 1 1 calc R U .
H30C H 0.420212 -0.131431 -0.034185 0.067 Uiso 1 1 calc R U .
C31 C 0.6523(11) -0.1173(5) 0.2512(5) 0.048(2) Uani 1 1 d . U .
C32 C 0.7144(11) -0.1306(6) 0.2849(5) 0.060(3) Uani 1 1 d . U .
H32A H 0.755653 -0.157751 0.265070 0.072 Uiso 1 1 calc R U .
H32B H 0.678252 -0.155436 0.300942 0.072 Uiso 1 1 calc R U .
C33 C 0.7705(13) -0.0723(7) 0.3244(5) 0.074(3) Uani 1 1 d . U .
H33A H 0.806239 -0.046438 0.308955 0.089 Uiso 1 1 calc R U .
H33B H 0.730138 -0.045730 0.345603 0.089 Uiso 1 1 calc R U .
C34 C 0.8332(10) -0.0914(8) 0.3552(5) 0.057(3) Uani 1 1 d . U .
H34A H 0.795893 -0.105248 0.377378 0.068 Uiso 1 1 calc R U .
H34B H 0.873248 -0.052195 0.375376 0.068 Uiso 1 1 calc R U .
N35 N 0.8933(8) -0.1432(6) 0.3321(4) 0.057(3) Uani 1 1 d . U .
H35A H 0.858559 -0.181929 0.318649 0.085 Uiso 1 1 calc R U .
H35B H 0.931900 -0.143484 0.355347 0.085 Uiso 1 1 calc R U .
H35C H 0.924344 -0.134373 0.309013 0.085 Uiso 1 1 calc R U .
Na1 Na 1.0395(6) 0.3670(4) 0.1227(3) 0.092(2) Uani 1 1 d . U .
Na2 Na 0.5453(7) 0.2391(4) 0.4801(3) 0.101(2) Uani 1 1 d . U .
Na3 Na 0.6532(7) -0.1197(4) 0.0907(3) 0.117(2) Uani 1 1 d . U .
Na4 Na 0.4838(9) 0.0688(6) 0.3685(5) 0.067(2) Uani 0.5 1 d . U P
Na5 Na 0.1197(7) 0.2779(6) 0.3042(4) 0.065(3) Uani 0.5 1 d . U P
Na6 Na 0.1959(6) 0.3429(4) 0.2159(3) 0.096(2) Uani 1 1 d . U .
O1W O 0.9743(10) 0.3967(6) 0.3782(5) 0.091(5) Uani 1 1 d . . .
O2W O 0.9046(9) 0.2036(6) 0.0496(7) 0.108(4) Uani 1 1 d . . .
O3W O 0.5683(10) 0.6800(6) 0.2302(5) 0.097(5) Uani 1 1 d . . .
O4W O 0.7660(12) 0.0013(10) 0.0526(6) 0.131(7) Uani 1 1 d . . .
O5W O 0.9797(7) 0.7482(6) 0.5337(5) 0.083(3) Uani 1 1 d . . .
O6W O 0.5616(6) 0.8963(4) 0.9779(3) 0.047(3) Uani 1 1 d . . .
O7W O 0.2324(8) 0.2627(7) 0.2476(5) 0.089(3) Uani 1 1 d . U .
O8W O 0.0164(9) 0.2739(8) 0.3614(6) 0.111(4) Uani 1 1 d . U .
O9W O 0.6082(9) 0.3488(6) 0.4945(4) 0.072(3) Uani 1 1 d . U .
O10W O 0.5239(8) 0.5873(7) 0.4495(5) 0.085(5) Uani 1 1 d . . .
O11W O 0.9145(8) 0.0569(6) 0.2679(5) 0.082(5) Uani 1 1 d . . .
O12W O 0.2545(9) 0.5883(6) 0.4327(7) 0.108(4) Uani 1 1 d . . .
O13W O 0.4181(9) 0.2554(6) 0.4459(5) 0.089(3) Uani 1 1 d . U .
O14W O 0.6606(14) 0.2031(10) 0.5095(7) 0.064(3) Uani 0.5 1 d . U P
O15W O 0.4644(15) 0.2629(12) 0.5552(10) 0.083(3) Uani 0.5 1 d . U P
O16W O 0.569(2) -0.1865(11) 0.0303(8) 0.136(5) Uani 0.5 1 d . U P
O17W O 0.722(2) -0.1991(13) 0.1029(8) 0.116(4) Uani 0.5 1 d . U P
O18W O 1.1289(16) 0.4239(11) 0.1982(11) 0.105(5) Uani 0.5 1 d . U P
O19W O -0.0012(9) 0.2308(7) 0.2469(5) 0.099(3) Uani 1 1 d . U .
O20W O 0.0863(13) 0.3583(12) 0.2722(9) 0.078(3) Uani 0.5 1 d . U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Na Na 0.0362 0.0249 '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
O1 W1 O2 103.2(5) . .
O1 W1 O3 101.3(5) . .
O2 W1 O3 89.7(4) . .
O1 W1 O5 98.0(5) . .
O2 W1 O5 158.7(4) . .
O3 W1 O5 88.0(4) . .
O1 W1 O4 99.5(5) . .
O2 W1 O4 88.7(4) . .
O3 W1 O4 158.9(3) . .
O5 W1 O4 85.9(5) . .
O1 W1 O6 168.1(5) . .
O2 W1 O6 85.7(3) . .
O3 W1 O6 86.5(3) . .
O5 W1 O6 73.1(3) . .
O4 W1 O6 72.4(3) . .
O7 W2 O8 101.4(6) . .
O7 W2 O9 100.4(5) . .
O8 W2 O9 89.5(4) . .
O7 W2 O10 98.6(5) . .
O8 W2 O10 160.0(5) . .
O9 W2 O10 87.4(4) . .
O7 W2 O5 100.5(5) . .
O8 W2 O5 88.1(4) . .
O9 W2 O5 159.1(4) . .
O10 W2 O5 87.8(4) . .
O7 W2 O6 170.0(4) . .
O8 W2 O6 86.6(4) . .
O9 W2 O6 85.5(4) . .
O10 W2 O6 73.5(4) . .
O5 W2 O6 73.6(4) . .
O11 W3 O13 103.2(5) . .
O11 W3 O12 102.3(4) . .
O13 W3 O12 90.5(4) . .
O11 W3 O4 99.2(4) . .
O13 W3 O4 89.0(4) . .
O12 W3 O4 157.9(4) . .
O11 W3 O10 98.2(5) . .
O13 W3 O10 158.4(4) . .
O12 W3 O10 87.2(4) . .
O4 W3 O10 85.3(4) . .
O11 W3 O6 168.8(4) . .
O13 W3 O6 85.5(4) . .
O12 W3 O6 84.4(4) . .
O4 W3 O6 73.6(3) . .
O10 W3 O6 72.9(4) . .
O14 W4 O15 102.1(4) . .
O14 W4 O16 101.1(4) . .
O15 W4 O16 94.7(3) . .
O14 W4 O17 99.5(4) . .
O15 W4 O17 92.3(3) . .
O16 W4 O17 156.3(4) . .
O14 W4 O13 97.9(4) . .
O15 W4 O13 160.0(4) . .
O16 W4 O13 82.4(4) . .
O17 W4 O13 83.4(4) . .
O14 W4 O18 172.1(3) . .
O15 W4 O18 78.8(3) . .
O16 W4 O18 86.6(3) . .
O17 W4 O18 72.6(3) . .
O13 W4 O18 81.3(3) . .
O19 W5 O20 100.4(4) . .
O19 W5 O21 101.7(4) . .
O20 W5 O21 92.5(4) . .
O19 W5 O17 98.9(4) . .
O20 W5 O17 92.4(4) . .
O21 W5 O17 157.6(4) . .
O19 W5 O2 97.1(4) . .
O20 W5 O2 162.5(4) . .
O21 W5 O2 84.0(4) . .
O17 W5 O2 84.9(4) . .
O19 W5 O18 173.3(4) . .
O20 W5 O18 79.1(3) . .
O21 W5 O18 85.0(3) . .
O17 W5 O18 74.6(3) . .
O2 W5 O18 83.6(3) . .
O22 W6 O23 102.4(5) . .
O22 W6 O21 100.9(5) . .
O23 W6 O21 93.4(4) . .
O22 W6 O24 100.0(5) . .
O23 W6 O24 92.6(4) . .
O21 W6 O24 156.4(4) . .
O22 W6 O3 95.1(4) . .
O23 W6 O3 162.5(4) . .
O21 W6 O3 83.3(4) . .
O24 W6 O3 84.1(4) . .
O22 W6 O25 173.3(5) . .
O23 W6 O25 80.0(4) . .
O21 W6 O25 85.1(3) . .
O24 W6 O25 73.6(4) . .
O3 W6 O25 82.7(3) . .
O26 W7 O27 103.2(5) . .
O26 W7 O28 99.2(5) . .
O27 W7 O28 93.9(4) . .
O26 W7 O24 100.6(5) . .
O27 W7 O24 92.4(4) . .
O28 W7 O24 157.3(4) . .
O26 W7 O8 94.6(5) . .
O27 W7 O8 162.2(4) . .
O28 W7 O8 82.2(4) . .
O24 W7 O8 85.2(4) . .
O26 W7 O25 174.3(4) . .
O27 W7 O25 78.9(4) . .
O28 W7 O25 85.9(4) . .
O24 W7 O25 73.9(3) . .
O8 W7 O25 83.5(4) . .
O29 W8 O30 100.8(4) . .
O29 W8 O28 100.1(5) . .
O30 W8 O28 93.0(4) . .
O29 W8 O31 99.8(5) . .
O30 W8 O31 92.9(4) . .
O28 W8 O31 157.8(4) . .
O29 W8 O9 97.0(4) . .
O30 W8 O9 162.2(4) . .
O28 W8 O9 83.2(4) . .
O31 W8 O9 84.7(4) . .
O29 W8 O32 173.8(5) . .
O30 W8 O32 78.6(3) . .
O28 W8 O32 86.1(4) . .
O31 W8 O32 74.1(4) . .
O9 W8 O32 83.7(3) . .
O33 W9 O34 100.8(4) . .
O33 W9 O16 101.8(5) . .
O34 W9 O16 94.8(4) . .
O33 W9 O31 98.0(5) . .
O34 W9 O31 91.6(4) . .
O16 W9 O31 157.7(4) . .
O33 W9 O12 98.8(4) . .
O34 W9 O12 160.3(4) . .
O16 W9 O12 82.8(4) . .
O31 W9 O12 84.0(4) . .
O33 W9 O32 171.8(4) . .
O34 W9 O32 79.0(3) . .
O16 W9 O32 86.3(4) . .
O31 W9 O32 73.9(4) . .
O12 W9 O32 81.3(3) . .
O35 Ni1 O37 101.5(4) . .
O35 Ni1 O36 93.2(4) . .
O37 Ni1 O36 97.0(4) . .
O35 Ni1 O27 173.4(3) . .
O37 Ni1 O27 84.4(4) . .
O36 Ni1 O27 88.8(4) . .
O35 Ni1 O23 89.6(4) . .
O37 Ni1 O23 89.9(4) . .
O36 Ni1 O23 171.9(4) . .
O27 Ni1 O23 87.6(4) . .
O35 Ni1 O25 98.4(3) . .
O37 Ni1 O25 155.4(4) . .
O36 Ni1 O25 96.2(3) . .
O27 Ni1 O25 75.2(3) . .
O23 Ni1 O25 75.9(3) . .
O38 Ni2 O36 95.9(4) . .
O38 Ni2 O34 87.4(3) . .
O36 Ni2 O34 175.9(4) . .
O38 Ni2 O30 174.1(3) . .
O36 Ni2 O30 87.7(4) . .
O34 Ni2 O30 88.9(4) . .
O38 Ni2 O32 97.7(3) . .
O36 Ni2 O32 99.0(3) . .
O34 Ni2 O32 78.0(3) . .
O30 Ni2 O32 77.1(3) . .
O38 Ni2 O39 86.7(3) . .
O36 Ni2 O39 85.4(3) . .
O34 Ni2 O39 97.3(3) . .
O30 Ni2 O39 98.3(3) . .
O32 Ni2 O39 173.4(3) . .
O38 Ni3 O35 96.8(3) . .
O38 Ni3 O40 94.1(3) . .
O35 Ni3 O40 82.6(3) . .
O38 Ni3 O20 170.9(3) . .
O35 Ni3 O20 89.7(3) . .
O40 Ni3 O20 93.0(3) . .
O38 Ni3 O15 85.9(3) . .
O35 Ni3 O15 175.9(3) . .
O40 Ni3 O15 100.3(3) . .
O20 Ni3 O15 87.2(3) . .
O38 Ni3 O18 97.0(3) . .
O35 Ni3 O18 99.2(3) . .
O40 Ni3 O18 168.4(3) . .
O20 Ni3 O18 75.6(3) . .
O15 Ni3 O18 77.4(3) . .
O41 Ni4 O35 90.9(3) . .
O41 Ni4 O42 87.4(3) . .
O35 Ni4 O42 103.8(4) . .
O41 Ni4 O43 87.8(3) . .
O35 Ni4 O43 174.4(4) . .
O42 Ni4 O43 81.5(4) . .
O41 Ni4 O40 93.9(3) . .
O35 Ni4 O40 81.3(3) . .
O42 Ni4 O40 174.8(4) . .
O43 Ni4 O40 93.4(3) . .
O41 Ni4 O44 174.2(4) . .
O35 Ni4 O44 87.1(3) . .
O42 Ni4 O44 87.9(4) . .
O43 Ni4 O44 94.8(3) . .
O40 Ni4 O44 91.2(3) . .
O41 Ni5 O38 89.0(3) . .
O41 Ni5 O45 99.0(3) . .
O38 Ni5 O45 103.7(3) . .
O41 Ni5 O46 172.5(3) . .
O38 Ni5 O46 88.9(3) . .
O45 Ni5 O46 88.6(3) . .
O41 Ni5 O47 83.9(3) . .
O38 Ni5 O47 171.9(3) . .
O45 Ni5 O47 81.5(3) . .
O46 Ni5 O47 97.6(3) . .
O41 Ni5 O39 84.7(3) . .
O38 Ni5 O39 86.6(3) . .
O45 Ni5 O39 169.1(3) . .
O46 Ni5 O39 87.9(3) . .
O47 Ni5 O39 88.7(3) . .
O41 Ni6 O36 88.8(3) . .
O41 Ni6 O48 175.8(4) . .
O36 Ni6 O48 89.3(4) . .
O41 Ni6 O49 91.5(3) . .
O36 Ni6 O49 103.9(3) . .
O48 Ni6 O49 85.4(4) . .
O41 Ni6 O50 85.7(3) . .
O36 Ni6 O50 171.6(4) . .
O48 Ni6 O50 96.6(3) . .
O49 Ni6 O50 82.5(3) . .
O41 Ni6 O39 84.8(3) . .
O36 Ni6 O39 86.8(3) . .
O48 Ni6 O39 98.8(4) . .
O49 Ni6 O39 168.6(3) . .
O50 Ni6 O39 86.5(3) . .
O51 Ni7 O52 87.7(6) . .
O51 Ni7 O53 97.6(4) . .
O52 Ni7 O53 88.6(4) . .
O51 Ni7 O48 99.8(5) . .
O52 Ni7 O48 171.8(5) . .
O53 Ni7 O48 87.1(4) . .
O51 Ni7 O54 84.4(4) . .
O52 Ni7 O54 89.1(5) . .
O53 Ni7 O54 176.9(5) . .
O48 Ni7 O54 95.0(4) . .
O51 Ni7 O49 177.5(5) . .
O52 Ni7 O49 89.7(4) . .
O53 Ni7 O49 82.1(3) . .
O48 Ni7 O49 82.7(4) . .
O54 Ni7 O49 95.8(4) . .
O57 Ni8 O56 91.9(5) . .
O57 Ni8 O55 94.6(4) . .
O56 Ni8 O55 165.2(6) . .
O57 Ni8 O48 92.3(4) . .
O56 Ni8 O48 97.1(5) . .
O55 Ni8 O48 95.9(4) . .
O57 Ni8 O58 175.3(5) . .
O56 Ni8 O58 90.1(5) . .
O55 Ni8 O58 82.5(5) . .
O48 Ni8 O58 91.7(4) . .
O57 Ni8 O59 93.0(5) . .
O56 Ni8 O59 85.4(6) . .
O55 Ni8 O59 81.0(5) . .
O48 Ni8 O59 174.1(4) . .
O58 Ni8 O59 83.0(5) . .
O57 Ni8 Na1 125.8(4) . .
O56 Ni8 Na1 116.9(5) . .
O55 Ni8 Na1 49.1(4) . .
O48 Ni8 Na1 124.9(3) . .
O58 Ni8 Na1 49.6(4) . .
O59 Ni8 Na1 49.4(4) . .
O53 Ni9 O60 91.0(4) . .
O53 Ni9 O61 178.0(3) . .
O60 Ni9 O61 89.6(4) . .
O53 Ni9 O50 87.1(4) . .
O60 Ni9 O50 172.2(4) . .
O61 Ni9 O50 92.6(4) . .
O53 Ni9 O62 91.8(4) . .
O60 Ni9 O62 96.6(4) . .
O61 Ni9 O62 86.1(4) . .
O50 Ni9 O62 91.0(3) . .
O53 Ni9 O49 84.5(3) . .
O60 Ni9 O49 89.6(4) . .
O61 Ni9 O49 97.5(3) . .
O50 Ni9 O49 82.7(3) . .
O62 Ni9 O49 172.8(4) . .
O65 Ni10 O64 96.0(3) . .
O65 Ni10 O63 88.3(3) . .
O64 Ni10 O63 92.2(3) . .
O65 Ni10 O66 87.4(3) . .
O64 Ni10 O66 88.1(3) . .
O63 Ni10 O66 175.8(3) . .
O65 Ni10 O45 92.1(3) . .
O64 Ni10 O45 171.9(3) . .
O63 Ni10 O45 88.9(3) . .
O66 Ni10 O45 91.4(3) . .
O65 Ni10 O47 171.7(3) . .
O64 Ni10 O47 91.3(3) . .
O63 Ni10 O47 87.4(3) . .
O66 Ni10 O47 96.8(3) . .
O45 Ni10 O47 80.7(3) . .
O67 Ni11 O64 101.1(3) . .
O67 Ni11 O69 170.5(4) . .
O64 Ni11 O69 82.8(3) . .
O67 Ni11 O68 95.5(3) . .
O64 Ni11 O68 92.2(3) . .
O69 Ni11 O68 93.0(3) . .
O67 Ni11 O70 85.2(3) . .
O64 Ni11 O70 92.3(3) . .
O69 Ni11 O70 86.0(4) . .
O68 Ni11 O70 175.2(3) . .
O67 Ni11 O71 97.9(3) . .
O64 Ni11 O71 160.6(3) . .
O69 Ni11 O71 79.0(3) . .
O68 Ni11 O71 81.9(3) . .
O70 Ni11 O71 93.2(3) . .
O69 Ni12 O72 175.4(4) . .
O69 Ni12 O73 91.7(3) . .
O72 Ni12 O73 85.4(3) . .
O69 Ni12 O64 83.3(3) . .
O72 Ni12 O64 93.2(3) . .
O73 Ni12 O64 91.9(3) . .
O69 Ni12 O74 88.8(3) . .
O72 Ni12 O74 94.3(3) . .
O73 Ni12 O74 175.6(4) . .
O64 Ni12 O74 92.5(3) . .
O69 Ni12 O75 98.4(4) . .
O72 Ni12 O75 85.1(4) . .
O73 Ni12 O75 88.3(4) . .
O64 Ni12 O75 178.3(3) . .
O74 Ni12 O75 87.3(4) . .
O76 Ni13 O73 98.6(4) . .
O76 Ni13 O77 93.5(4) . .
O73 Ni13 O77 97.1(4) . .
O76 Ni13 O78 89.3(3) . .
O73 Ni13 O78 86.9(3) . .
O77 Ni13 O78 174.6(3) . .
O76 Ni13 O72 177.4(4) . .
O73 Ni13 O72 83.9(3) . .
O77 Ni13 O72 85.8(4) . .
O78 Ni13 O72 91.1(3) . .
O76 Ni13 O79 97.3(3) . .
O73 Ni13 O79 159.4(3) . .
O77 Ni13 O79 95.0(3) . .
O78 Ni13 O79 80.2(3) . .
O72 Ni13 O79 80.3(3) . .
O80 Ni14 O73 92.2(3) . .
O80 Ni14 O81 93.4(4) . .
O73 Ni14 O81 88.6(3) . .
O80 Ni14 O82 169.6(4) . .
O73 Ni14 O82 93.7(3) . .
O81 Ni14 O82 95.2(4) . .
O80 Ni14 O83 84.6(4) . .
O73 Ni14 O83 98.2(3) . .
O81 Ni14 O83 173.0(3) . .
O82 Ni14 O83 86.2(4) . .
O80 Ni14 O84 87.3(5) . .
O73 Ni14 O84 174.4(5) . .
O81 Ni14 O84 85.9(5) . .
O82 Ni14 O84 87.6(5) . .
O83 Ni14 O84 87.3(5) . .
O80 Ni14 Na3 46.1(3) . .
O73 Ni14 Na3 116.4(3) . .
O81 Ni14 Na3 129.6(3) . .
O82 Ni14 Na3 123.5(3) . .
O83 Ni14 Na3 45.3(3) . .
O84 Ni14 Na3 67.0(5) . .
O25 Si1 O18 110.3(5) . .
O25 Si1 O32 111.1(4) . .
O18 Si1 O32 112.1(4) . .
O25 Si1 O6 107.8(4) . .
O18 Si1 O6 109.8(4) . .
O32 Si1 O6 105.7(4) . .
O85 P1 O40 111.9(4) . .
O85 P1 O45 114.1(5) . .
O40 P1 O45 109.3(5) . .
O85 P1 C1 106.6(5) . .
O40 P1 C1 105.1(5) . .
O45 P1 C1 109.4(4) . .
O86 P2 O43 112.7(6) . .
O86 P2 O66 109.6(5) . .
O43 P2 O66 112.0(5) . .
O86 P2 C1 108.3(5) . .
O43 P2 C1 107.2(5) . .
O66 P2 C1 106.7(5) . .
O37 P3 O42 115.0(5) . .
O37 P3 O49 107.8(6) . .
O42 P3 O49 110.5(5) . .
O37 P3 C6 112.8(6) . .
O42 P3 C6 104.0(6) . .
O49 P3 C6 106.4(5) . .
O87 P4 O60 110.8(8) . .
O87 P4 O52 110.9(8) . .
O60 P4 O52 114.4(7) . .
O87 P4 C6 107.9(7) . .
O60 P4 C6 102.3(6) . .
O52 P4 C6 110.1(6) . .
O51 P5 O56 113.6(7) . .
O51 P5 O88 113.4(8) . .
O56 P5 O88 109.4(9) . .
O51 P5 C11 102.6(8) . .
O56 P5 C11 108.2(8) . .
O88 P5 C11 109.3(6) . .
O57 P6 O89 112.5(6) . .
O57 P6 O53 113.2(5) . .
O89 P6 O53 107.5(6) . .
O57 P6 C11 107.6(9) . .
O89 P6 C11 112.2(6) . .
O53 P6 C11 103.5(7) . .
O90 P7 O55 113.4(6) . .
O90 P7 O39 109.9(5) . .
O55 P7 O39 111.5(5) . .
O90 P7 C16 106.9(5) . .
O55 P7 C16 106.1(5) . .
O39 P7 C16 108.7(5) . .
O67 P8 O47 114.7(5) . .
O67 P8 O50 109.3(5) . .
O47 P8 O50 113.9(4) . .
O67 P8 C16 107.0(5) . .
O47 P8 C16 105.2(5) . .
O50 P8 C16 106.1(6) . .
O91 P9 O65 115.7(5) . .
O91 P9 O72 108.7(5) . .
O65 P9 O72 111.0(4) . .
O91 P9 C21 108.3(6) . .
O65 P9 C21 109.0(5) . .
O72 P9 C21 103.3(5) . .
O91 P9 Na4 56.6(4) . .
O65 P9 Na4 127.1(4) . .
O72 P9 Na4 52.6(4) . .
C21 P9 Na4 123.3(5) . .
O92 P10 O78 112.3(4) . .
O92 P10 O63 112.2(5) . .
O78 P10 O63 111.3(4) . .
O92 P10 C21 109.4(5) . .
O78 P10 C21 103.4(5) . .
O63 P10 C21 107.8(5) . .
O68 P11 O83 113.6(5) . .
O68 P11 O93 111.0(5) . .
O83 P11 O93 111.2(5) . .
O68 P11 C26 104.4(5) . .
O83 P11 C26 109.5(6) . .
O93 P11 C26 106.5(5) . .
O94 P12 O82 113.6(6) . .
O94 P12 O69 110.3(5) . .
O82 P12 O69 113.0(5) . .
O94 P12 C26 107.3(6) . .
O82 P12 C26 110.3(6) . .
O69 P12 C26 101.7(5) . .
O80 P13 O76 113.5(5) . .
O80 P13 O95 111.9(6) . .
O76 P13 O95 110.4(5) . .
O80 P13 C31 104.7(7) . .
O76 P13 C31 107.5(6) . .
O95 P13 C31 108.6(6) . .
O77 P14 O81 111.7(6) . .
O77 P14 O96 110.7(5) . .
O81 P14 O96 109.3(6) . .
O77 P14 C31 108.6(6) . .
O81 P14 C31 106.8(6) . .
O96 P14 C31 109.6(7) . .
W1 O2 W5 149.2(5) . .
W1 O3 W6 149.5(5) . .
W1 O4 W3 120.4(4) . .
W1 O5 W2 120.1(5) . .
Si1 O6 W3 122.9(5) . .
Si1 O6 W2 124.2(5) . .
W3 O6 W2 94.9(3) . .
Si1 O6 W1 120.3(5) . .
W3 O6 W1 93.4(3) . .
W2 O6 W1 93.2(3) . .
W2 O8 W7 150.0(6) . .
W2 O9 W8 147.8(6) . .
W2 O10 W3 118.7(5) . .
W3 O12 W9 149.5(6) . .
W3 O13 W4 150.1(4) . .
W4 O15 Ni3 113.1(4) . .
W9 O16 W4 156.5(5) . .
W5 O17 W4 120.3(4) . .
Si1 O18 Ni3 121.8(4) . .
Si1 O18 W5 126.5(4) . .
Ni3 O18 W5 92.4(3) . .
Si1 O18 W4 123.8(5) . .
Ni3 O18 W4 90.7(3) . .
W5 O18 W4 92.0(3) . .
W5 O20 Ni3 112.9(4) . .
W5 O21 W6 155.7(5) . .
W6 O23 Ni1 114.6(5) . .
W7 O24 W6 119.8(5) . .
Si1 O25 Ni1 121.7(4) . .
Si1 O25 W7 126.7(5) . .
Ni1 O25 W7 90.3(3) . .
Si1 O25 W6 125.9(4) . .
Ni1 O25 W6 89.6(3) . .
W7 O25 W6 91.8(3) . .
W7 O27 Ni1 115.6(5) . .
W7 O28 W8 156.1(5) . .
W8 O30 Ni2 113.4(4) . .
W8 O31 W9 119.0(5) . .
Si1 O32 Ni2 121.1(5) . .
Si1 O32 W8 126.0(4) . .
Ni2 O32 W8 90.9(3) . .
Si1 O32 W9 126.1(4) . .
Ni2 O32 W9 90.2(3) . .
W8 O32 W9 92.3(3) . .
W9 O34 Ni2 112.8(4) . .
Ni1 O35 Ni3 126.7(5) . .
Ni1 O35 Ni4 120.8(4) . .
Ni3 O35 Ni4 97.8(4) . .
Ni2 O36 Ni1 128.2(4) . .
Ni2 O36 Ni6 97.5(4) . .
Ni1 O36 Ni6 121.7(5) . .
P3 O37 Ni1 130.2(6) . .
Ni2 O38 Ni3 126.6(4) . .
Ni2 O38 Ni5 98.3(3) . .
Ni3 O38 Ni5 119.9(4) . .
P7 O39 Ni6 124.6(4) . .
P7 O39 Ni5 123.1(5) . .
Ni6 O39 Ni5 91.4(3) . .
P7 O39 Ni2 128.1(5) . .
Ni6 O39 Ni2 90.2(3) . .
Ni5 O39 Ni2 88.4(3) . .
P1 O40 Ni3 126.9(5) . .
P1 O40 Ni4 124.0(4) . .
Ni3 O40 Ni4 95.3(4) . .
Ni5 O41 Ni4 120.4(4) . .
Ni5 O41 Ni6 99.0(4) . .
Ni4 O41 Ni6 133.7(4) . .
P3 O42 Ni4 125.2(5) . .
P2 O43 Ni4 137.7(5) . .
P1 O45 Ni5 123.6(4) . .
P1 O45 Ni10 131.7(5) . .
Ni5 O45 Ni10 98.3(3) . .
P8 O47 Ni10 142.8(4) . .
P8 O47 Ni5 121.4(5) . .
Ni10 O47 Ni5 95.8(3) . .
Ni6 O48 Ni8 126.7(5) . .
Ni6 O48 Ni7 97.4(5) . .
Ni8 O48 Ni7 121.2(4) . .
P3 O49 Ni6 120.3(4) . .
P3 O49 Ni9 123.5(6) . .
Ni6 O49 Ni9 97.3(4) . .
P3 O49 Ni7 121.4(5) . .
Ni6 O49 Ni7 94.5(4) . .
Ni9 O49 Ni7 92.7(3) . .
P8 O50 Ni9 131.9(5) . .
P8 O50 Ni6 123.9(5) . .
Ni9 O50 Ni6 97.3(4) . .
P5 O51 Ni7 124.2(7) . .
P4 O52 Ni7 122.4(7) . .
P6 O53 Ni9 130.8(6) . .
P6 O53 Ni7 124.8(6) . .
Ni9 O53 Ni7 98.7(3) . .
P7 O55 Ni8 139.2(7) . .
P7 O55 Na1 124.7(6) . .
Ni8 O55 Na1 93.2(5) . .
P5 O56 Ni8 127.0(9) . .
P6 O57 Ni8 126.3(6) . .
Ni8 O58 Na1 91.9(5) . .
Ni8 O59 Na1 90.8(4) . .
P4 O60 Ni9 121.4(6) . .
P10 O63 Ni10 128.4(5) . .
Ni11 O64 Ni10 126.8(4) . .
Ni11 O64 Ni12 96.4(3) . .
Ni10 O64 Ni12 122.8(4) . .
P9 O65 Ni10 128.5(4) . .
P2 O66 Ni10 129.0(4) . .
P8 O67 Ni11 132.0(5) . .
P11 O68 Ni11 116.1(5) . .
P12 O69 Ni12 129.7(6) . .
P12 O69 Ni11 118.2(5) . .
Ni12 O69 Ni11 96.7(3) . .
C26 O71 Ni11 105.2(6) . .
P9 O72 Ni12 131.6(5) . .
P9 O72 Ni13 117.2(5) . .
Ni12 O72 Ni13 94.6(3) . .
P9 O72 Na4 98.1(5) . .
Ni12 O72 Na4 105.2(5) . .
Ni13 O72 Na4 108.9(5) . .
Ni13 O73 Ni14 123.6(4) . .
Ni13 O73 Ni12 95.7(3) . .
Ni14 O73 Ni12 125.1(4) . .
Ni12 O75 Na4 99.0(4) . .
P13 O76 Ni13 123.1(5) . .
P14 O77 Ni13 122.4(6) . .
P14 O77 Na4 119.8(6) . .
Ni13 O77 Na4 100.9(4) . .
P10 O78 Ni13 118.4(5) . .
C21 O79 Ni13 103.6(6) . .
P13 O80 Ni14 128.8(6) . .
P13 O80 Na3 136.5(7) . .
Ni14 O80 Na3 94.6(5) . .
P14 O81 Ni14 127.6(7) . .
P12 O82 Ni14 127.3(6) . .
P11 O83 Ni14 124.2(5) . .
P11 O83 Na3 136.1(6) . .
Ni14 O83 Na3 93.8(4) . .
P9 O91 Na2 139.8(6) . .
P9 O91 Na4 94.6(5) . .
Na2 O91 Na4 110.1(6) . .
O97 C1 C2 109.4(9) . .
O97 C1 P2 109.8(6) . .
C2 C1 P2 111.6(8) . .
O97 C1 P1 108.4(7) . .
C2 C1 P1 107.1(7) . .
P2 C1 P1 110.5(6) . .
C1 C2 C3 118.2(9) . .
C1 C2 H2A 107.8 . .
C3 C2 H2A 107.8 . .
C1 C2 H2B 107.8 . .
C3 C2 H2B 107.8 . .
H2A C2 H2B 107.1 . .
C4 C3 C2 110.1(8) . .
C4 C3 H3A 109.6 . .
C2 C3 H3A 109.6 . .
C4 C3 H3B 109.6 . .
C2 C3 H3B 109.6 . .
H3A C3 H3B 108.2 . .
N5 C4 C3 114.8(9) . .
N5 C4 H4A 108.6 . .
C3 C4 H4A 108.6 . .
N5 C4 H4B 108.6 . .
C3 C4 H4B 108.6 . .
H4A C4 H4B 107.5 . .
C4 N5 H5A 109.5 . .
C4 N5 H5B 109.5 . .
H5A N5 H5B 109.5 . .
C4 N5 H5C 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
C7 C6 O98 98.2(11) . .
C7 C6 P4 117.4(10) . .
O98 C6 P4 107.4(7) . .
C7 C6 P3 111.6(9) . .
O98 C6 P3 108.5(9) . .
P4 C6 P3 112.4(7) . .
C6 C7 C8 117.6(19) . .
C6 C7 H7A 107.9 . .
C8 C7 H7A 107.9 . .
C6 C7 H7B 107.9 . .
C8 C7 H7B 107.9 . .
H7A C7 H7B 107.2 . .
C7 C8 C9 170(3) . .
C7 C8 H8A 93.3 . .
C9 C8 H8A 93.3 . .
C7 C8 H8B 93.3 . .
C9 C8 H8B 93.3 . .
H8A C8 H8B 103.0 . .
C8 C9 N10 159(2) . .
C8 C9 H9A 96.4 . .
N10 C9 H9A 96.4 . .
C8 C9 H9B 96.4 . .
N10 C9 H9B 96.4 . .
H9A C9 H9B 103.4 . .
C9 N10 H10A 109.5 . .
C9 N10 H10B 109.5 . .
H10A N10 H10B 109.5 . .
C9 N10 H10C 109.5 . .
H10A N10 H10C 109.5 . .
H10B N10 H10C 109.5 . .
C12 C11 O99 99.6(11) . .
C12 C11 P6 115.1(12) . .
O99 C11 P6 103.8(12) . .
C12 C11 P5 113.8(13) . .
O99 C11 P5 107.5(11) . .
P6 C11 P5 114.9(7) . .
C11 C12 C13 110.9(13) . .
C11 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.0 . .
C14 C13 C12 111.2(15) . .
C14 C13 H13A 109.4 . .
C12 C13 H13A 109.4 . .
C14 C13 H13B 109.4 . .
C12 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
N15 C14 C13 133(2) . .
N15 C14 H14A 103.9 . .
C13 C14 H14A 103.9 . .
N15 C14 H14B 103.9 . .
C13 C14 H14B 103.9 . .
H14A C14 H14B 105.4 . .
C14 N15 H15A 109.5 . .
C14 N15 H15B 109.5 . .
H15A N15 H15B 109.5 . .
C14 N15 H15C 109.5 . .
H15A N15 H15C 109.5 . .
H15B N15 H15C 109.5 . .
O100 C16 C17 107.7(8) . .
O100 C16 P8 106.3(8) . .
C17 C16 P8 106.7(9) . .
O100 C16 P7 109.4(8) . .
C17 C16 P7 116.0(8) . .
P8 C16 P7 110.2(6) . .
C16 C17 C18 114.7(11) . .
C16 C17 H17A 108.6 . .
C18 C17 H17A 108.6 . .
C16 C17 H17B 108.6 . .
C18 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
C17 C18 C19 114.2(12) . .
C17 C18 H18A 108.7 . .
C19 C18 H18A 108.7 . .
C17 C18 H18B 108.7 . .
C19 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
N20 C19 C18 108.3(11) . .
N20 C19 H19A 110.0 . .
C18 C19 H19A 110.0 . .
N20 C19 H19B 110.0 . .
C18 C19 H19B 110.0 . .
H19A C19 H19B 108.4 . .
C19 N20 H20A 109.5 . .
C19 N20 H20B 109.5 . .
H20A N20 H20B 109.5 . .
C19 N20 H20C 109.5 . .
H20A N20 H20C 109.5 . .
H20B N20 H20C 109.5 . .
O79 C21 C22 111.3(10) . .
O79 C21 P9 104.6(8) . .
C22 C21 P9 114.0(8) . .
O79 C21 P10 101.1(7) . .
C22 C21 P10 112.4(9) . .
P9 C21 P10 112.3(7) . .
C23 C22 C21 112.6(11) . .
C23 C22 H22A 109.1 . .
C21 C22 H22A 109.1 . .
C23 C22 H22B 109.1 . .
C21 C22 H22B 109.1 . .
H22A C22 H22B 107.8 . .
C22 C23 C24 113.7(11) . .
C22 C23 H23A 108.8 . .
C24 C23 H23A 108.8 . .
C22 C23 H23B 108.8 . .
C24 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
N25 C24 C23 108.6(10) . .
N25 C24 H24A 110.0 . .
C23 C24 H24A 110.0 . .
N25 C24 H24B 110.0 . .
C23 C24 H24B 110.0 . .
H24A C24 H24B 108.3 . .
C24 N25 H25A 109.5 . .
C24 N25 H25B 109.5 . .
H25A N25 H25B 109.5 . .
C24 N25 H25C 109.5 . .
H25A N25 H25C 109.5 . .
H25B N25 H25C 109.5 . .
O71 C26 C27 109.3(9) . .
O71 C26 P11 104.6(7) . .
C27 C26 P11 115.7(8) . .
O71 C26 P12 102.2(7) . .
C27 C26 P12 113.8(8) . .
P11 C26 P12 110.0(6) . .
C26 C27 C28 117.6(9) . .
C26 C27 H27A 107.9 . .
C28 C27 H27A 107.9 . .
C26 C27 H27B 107.9 . .
C28 C27 H27B 107.9 . .
H27A C27 H27B 107.2 . .
C29 C28 C27 111.8(10) . .
C29 C28 H28A 109.3 . .
C27 C28 H28A 109.3 . .
C29 C28 H28B 109.3 . .
C27 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
N30 C29 C28 109.8(10) . .
N30 C29 H29A 109.7 . .
C28 C29 H29A 109.7 . .
N30 C29 H29B 109.7 . .
C28 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C29 N30 H30A 109.5 . .
C29 N30 H30B 109.5 . .
H30A N30 H30B 109.5 . .
C29 N30 H30C 109.5 . .
H30A N30 H30C 109.5 . .
H30B N30 H30C 109.5 . .
O101 C31 C32 105.1(10) . .
O101 C31 P14 106.1(10) . .
C32 C31 P14 117.0(10) . .
O101 C31 P13 105.7(9) . .
C32 C31 P13 110.3(11) . .
P14 C31 P13 111.8(7) . .
C31 C32 C33 116.9(12) . .
C31 C32 H32A 108.1 . .
C33 C32 H32A 108.1 . .
C31 C32 H32B 108.1 . .
C33 C32 H32B 108.1 . .
H32A C32 H32B 107.3 . .
C34 C33 C32 112.4(13) . .
C34 C33 H33A 109.1 . .
C32 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C32 C33 H33B 109.1 . .
H33A C33 H33B 107.9 . .
C33 C34 N35 122.1(12) . .
C33 C34 H34A 106.8 . .
N35 C34 H34A 106.8 . .
C33 C34 H34B 106.8 . .
N35 C34 H34B 106.8 . .
H34A C34 H34B 106.6 . .
C34 N35 H35A 109.5 . .
C34 N35 H35B 109.5 . .
H35A N35 H35B 109.5 . .
C34 N35 H35C 109.5 . .
H35A N35 H35C 109.5 . .
H35B N35 H35C 109.5 . .
O18W Na1 O55 109.3(8) . .
O18W Na1 O59 169.4(8) . .
O55 Na1 O59 64.9(4) . .
O18W Na1 O58 103.0(7) . .
O55 Na1 O58 64.9(4) . .
O59 Na1 O58 66.7(5) . .
O18W Na1 Ni8 130.3(6) . .
O55 Na1 Ni8 37.7(3) . .
O59 Na1 Ni8 39.7(3) . .
O58 Na1 Ni8 38.5(3) . .
O18W Na1 Na6 37.5(7) . 1_655
O55 Na1 Na6 109.2(4) . 1_655
O59 Na1 Na6 151.4(5) . 1_655
O58 Na1 Na6 138.6(4) . 1_655
Ni8 Na1 Na6 146.3(3) . 1_655
O13W Na2 O91 95.4(5) . .
O13W Na2 O14W 169.5(7) . .
O91 Na2 O14W 80.4(6) . .
O13W Na2 O9W 87.7(6) . .
O91 Na2 O9W 107.2(5) . .
O14W Na2 O9W 102.8(7) . .
O13W Na2 O15W 85.8(8) . .
O91 Na2 O15W 156.4(8) . .
O14W Na2 O15W 94.2(9) . .
O9W Na2 O15W 96.4(7) . .
O13W Na2 Na4 80.0(4) . .
O91 Na2 Na4 37.3(3) . .
O14W Na2 Na4 91.0(6) . .
O9W Na2 Na4 139.4(4) . .
O15W Na2 Na4 120.8(7) . .
O16W Na3 O83 95.5(9) . .
O16W Na3 O80 136.3(10) . .
O83 Na3 O80 74.4(4) . .
O16W Na3 O17W 93.5(10) . .
O83 Na3 O17W 152.2(8) . .
O80 Na3 O17W 81.0(7) . .
O16W Na3 Ni14 108.2(10) . .
O83 Na3 Ni14 40.8(3) . .
O80 Na3 Ni14 39.2(3) . .
O17W Na3 Ni14 111.4(7) . .
O72 Na4 O75 66.0(4) . .
O72 Na4 O91 58.0(4) . .
O75 Na4 O91 120.0(6) . .
O72 Na4 O77 63.9(4) . .
O75 Na4 O77 71.2(4) . .
O91 Na4 O77 100.2(5) . .
O72 Na4 P9 29.3(2) . .
O75 Na4 P9 92.5(5) . .
O91 Na4 P9 28.8(3) . .
O77 Na4 P9 83.2(4) . .
O72 Na4 Na2 87.6(4) . .
O75 Na4 Na2 135.3(5) . .
O91 Na4 Na2 32.6(3) . .
O77 Na4 Na2 129.7(5) . .
P9 Na4 Na2 58.8(2) . .
O19W Na5 O8W 85.7(6) . .
O19W Na5 O7W 96.2(6) . .
O8W Na5 O7W 168.2(10) . .
O19W Na5 O20W 72.4(7) . .
O8W Na5 O20W 108.1(9) . .
O7W Na5 O20W 83.5(8) . .
O19W Na5 Na6 81.7(6) . .
O8W Na5 Na6 148.2(8) . .
O7W Na5 Na6 43.3(5) . .
O20W Na5 Na6 40.2(6) . .
O20W Na6 O18W 81.3(11) . 1_455
O20W Na6 O7W 84.2(8) . .
O18W Na6 O7W 165.5(9) 1_455 .
O20W Na6 Na5 43.1(8) . .
O18W Na6 Na5 124.4(8) 1_455 .
O7W Na6 Na5 41.1(4) . .
O20W Na6 Na1 91.7(7) . 1_455
O18W Na6 Na1 36.9(6) 1_455 1_455
O7W Na6 Na1 143.0(4) . 1_455
Na5 Na6 Na1 124.3(3) . 1_455
Na5 O7W Na6 95.6(6) . .
Na1 O18W Na6 105.6(9) . 1_655
Na6 O20W Na5 96.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.723(9) .
W1 O2 1.859(10) .
W1 O3 1.864(10) .
W1 O5 1.927(11) .
W1 O4 1.935(10) .
W1 O6 2.353(8) .
W2 O7 1.735(12) .
W2 O8 1.871(12) .
W2 O9 1.880(9) .
W2 O10 1.942(11) .
W2 O5 1.971(10) .
W2 O6 2.297(9) .
W3 O11 1.710(10) .
W3 O13 1.838(9) .
W3 O12 1.845(8) .
W3 O4 1.958(9) .
W3 O10 1.984(11) .
W3 O6 2.288(9) .
W4 O14 1.730(9) .
W4 O15 1.786(7) .
W4 O16 1.923(9) .
W4 O17 1.937(8) .
W4 O13 2.018(9) .
W4 O18 2.375(8) .
W5 O19 1.711(9) .
W5 O20 1.781(8) .
W5 O21 1.905(10) .
W5 O17 1.935(9) .
W5 O2 1.993(9) .
W5 O18 2.293(8) .
W6 O22 1.732(10) .
W6 O23 1.767(8) .
W6 O21 1.908(10) .
W6 O24 1.941(10) .
W6 O3 1.995(9) .
W6 O25 2.341(8) .
W7 O26 1.754(11) .
W7 O27 1.777(10) .
W7 O28 1.894(11) .
W7 O24 1.938(10) .
W7 O8 1.979(10) .
W7 O25 2.330(9) .
W8 O29 1.698(11) .
W8 O30 1.780(8) .
W8 O28 1.923(11) .
W8 O31 1.946(11) .
W8 O9 1.993(9) .
W8 O32 2.325(9) .
W9 O33 1.703(10) .
W9 O34 1.787(8) .
W9 O16 1.891(9) .
W9 O31 1.951(10) .
W9 O12 2.010(8) .
W9 O32 2.332(9) .
Ni1 O35 2.007(9) .
Ni1 O37 2.027(10) .
Ni1 O36 2.027(9) .
Ni1 O27 2.064(10) .
Ni1 O23 2.084(9) .
Ni1 O25 2.262(8) .
Ni2 O38 1.999(9) .
Ni2 O36 2.018(10) .
Ni2 O34 2.041(9) .
Ni2 O30 2.052(10) .
Ni2 O32 2.172(7) .
Ni2 O39 2.209(7) .
Ni3 O38 2.012(8) .
Ni3 O35 2.023(9) .
Ni3 O40 2.073(8) .
Ni3 O20 2.091(8) .
Ni3 O15 2.098(8) .
Ni3 O18 2.185(8) .
Ni4 O41 2.034(8) .
Ni4 O35 2.060(8) .
Ni4 O42 2.071(9) .
Ni4 O43 2.083(8) .
Ni4 O40 2.092(8) .
Ni4 O44 2.103(9) .
Ni5 O41 1.990(8) .
Ni5 O38 2.041(7) .
Ni5 O45 2.041(8) .
Ni5 O46 2.075(8) .
Ni5 O47 2.121(6) .
Ni5 O39 2.176(8) .
Ni6 O41 2.051(8) .
Ni6 O36 2.061(8) .
Ni6 O48 2.078(10) .
Ni6 O49 2.081(10) .
Ni6 O50 2.096(7) .
Ni6 O39 2.117(9) .
Ni7 O51 1.999(12) .
Ni7 O52 2.025(14) .
Ni7 O53 2.043(8) .
Ni7 O48 2.086(12) .
Ni7 O54 2.090(9) .
Ni7 O49 2.179(9) .
Ni8 O57 2.023(10) .
Ni8 O56 2.026(12) .
Ni8 O55 2.051(11) .
Ni8 O48 2.085(11) .
Ni8 O58 2.086(12) .
Ni8 O59 2.141(14) .
Ni8 Na1 3.349(9) .
Ni9 O53 2.035(10) .
Ni9 O60 2.053(11) .
Ni9 O61 2.070(10) .
Ni9 O50 2.079(9) .
Ni9 O62 2.085(8) .
Ni9 O49 2.093(8) .
Ni10 O65 2.037(8) .
Ni10 O64 2.044(6) .
Ni10 O63 2.059(8) .
Ni10 O66 2.072(8) .
Ni10 O45 2.097(6) .
Ni10 O47 2.100(8) .
Ni11 O67 2.027(8) .
Ni11 O64 2.028(8) .
Ni11 O69 2.072(9) .
Ni11 O68 2.083(8) .
Ni11 O70 2.089(9) .
Ni11 O71 2.152(7) .
Ni12 O69 2.016(8) .
Ni12 O72 2.021(8) .
Ni12 O73 2.056(8) .
Ni12 O64 2.067(8) .
Ni12 O74 2.101(9) .
Ni12 O75 2.110(10) .
Ni13 O76 1.997(9) .
Ni13 O73 2.031(8) .
Ni13 O77 2.037(10) .
Ni13 O78 2.056(8) .
Ni13 O72 2.104(8) .
Ni13 O79 2.192(8) .
Ni14 O80 2.035(11) .
Ni14 O73 2.041(7) .
Ni14 O81 2.094(10) .
Ni14 O82 2.096(11) .
Ni14 O83 2.101(9) .
Ni14 O84 2.113(10) .
Ni14 Na3 3.207(9) .
Si1 O25 1.625(9) .
Si1 O18 1.636(9) .
Si1 O32 1.646(8) .
Si1 O6 1.707(8) .
P1 O85 1.500(8) .
P1 O40 1.532(9) .
P1 O45 1.535(7) .
P1 C1 1.863(12) .
P2 O86 1.507(10) .
P2 O43 1.520(10) .
P2 O66 1.549(8) .
P2 C1 1.827(11) .
P3 O37 1.509(10) .
P3 O42 1.516(11) .
P3 O49 1.583(9) .
P3 C6 1.859(14) .
P4 O87 1.498(14) .
P4 O60 1.511(11) .
P4 O52 1.543(15) .
P4 C6 1.829(13) .
P5 O51 1.540(14) .
P5 O56 1.545(17) .
P5 O88 1.556(13) .
P5 C11 1.822(17) .
P6 O57 1.510(13) .
P6 O89 1.522(10) .
P6 O53 1.556(10) .
P6 C11 1.817(16) .
P7 O90 1.483(10) .
P7 O55 1.523(10) .
P7 O39 1.565(8) .
P7 C16 1.882(11) .
P8 O67 1.523(7) .
P8 O47 1.525(7) .
P8 O50 1.543(9) .
P8 C16 1.854(13) .
P9 O91 1.513(10) .
P9 O65 1.529(9) .
P9 O72 1.549(7) .
P9 C21 1.817(14) .
P9 Na4 3.131(13) .
P10 O92 1.497(9) .
P10 O78 1.516(7) .
P10 O63 1.528(9) .
P10 C21 1.855(13) .
P11 O68 1.522(7) .
P11 O83 1.530(9) .
P11 O93 1.539(9) .
P11 C26 1.847(13) .
P12 O94 1.488(10) .
P12 O82 1.504(11) .
P12 O69 1.547(7) .
P12 C26 1.865(12) .
P13 O80 1.522(11) .
P13 O76 1.540(8) .
P13 O95 1.544(11) .
P13 C31 1.866(16) .
P14 O77 1.522(8) .
P14 O81 1.523(11) .
P14 O96 1.533(11) .
P14 C31 1.813(16) .
O55 Na1 2.534(14) .
O58 Na1 2.552(17) .
O59 Na1 2.544(15) .
O71 C26 1.468(14) .
O72 Na4 2.511(16) .
O75 Na4 2.619(17) .
O77 Na4 2.802(17) .
O79 C21 1.504(14) .
O80 Na3 2.320(12) .
O83 Na3 2.286(13) .
O91 Na2 2.332(12) .
O91 Na4 2.621(15) .
O97 C1 1.461(15) .
O98 C6 1.529(15) .
O99 C11 1.57(3) .
O100 C16 1.435(12) .
O101 C31 1.495(14) .
C1 C2 1.508(12) .
C2 C3 1.516(13) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.485(11) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N5 1.478(12) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N5 H5A 0.9100 .
N5 H5B 0.9100 .
N5 H5C 0.9100 .
C6 C7 1.485(14) .
C7 C8 1.519(15) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.521(14) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N10 1.539(14) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
N10 H10A 0.9100 .
N10 H10B 0.9100 .
N10 H10C 0.9100 .
C11 C12 1.491(14) .
C12 C13 1.500(15) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.499(16) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N15 1.498(17) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N15 H15A 0.9100 .
N15 H15B 0.9100 .
N15 H15C 0.9100 .
C16 C17 1.506(18) .
C17 C18 1.508(18) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.57(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 N20 1.507(18) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
N20 H20A 0.9100 .
N20 H20B 0.9100 .
N20 H20C 0.9100 .
C21 C22 1.528(15) .
C22 C23 1.475(18) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.523(15) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N25 1.508(17) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
N25 H25A 0.9100 .
N25 H25B 0.9100 .
N25 H25C 0.9100 .
C26 C27 1.501(11) .
C27 C28 1.518(12) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.514(12) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N30 1.492(13) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
N30 H30A 0.9100 .
N30 H30B 0.9100 .
N30 H30C 0.9100 .
C31 C32 1.52(2) .
C32 C33 1.549(19) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.54(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 N35 1.56(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
N35 H35A 0.9100 .
N35 H35B 0.9100 .
N35 H35C 0.9100 .
Na1 O18W 2.43(3) .
Na1 Na6 3.902(14) 1_655
Na2 O13W 2.326(19) .
Na2 O14W 2.34(3) .
Na2 O9W 2.442(16) .
Na2 O15W 2.49(3) .
Na2 Na4 4.064(14) .
Na3 O16W 2.15(3) .
Na3 O17W 2.37(3) .
Na5 O19W 2.344(16) .
Na5 O8W 2.35(2) .
Na5 O7W 2.391(18) .
Na5 O20W 2.49(3) .
Na5 Na6 3.617(19) .
Na6 O20W 2.35(3) .
Na6 O18W 2.47(3) 1_455
Na6 O7W 2.49(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.003 -0.005 3285 1292 ' '
2 0.306 0.449 0.326 31 5 ' '
3 0.694 0.551 0.674 31 5 ' '
