#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:38:51 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 233312 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/57/7235772.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_7235772
loop_
_publ_author_name
'Zhou, Lei'
'Liu, Juan'
'Ji, Wenbin'
'Huang, Hui'
'Hu, Hailiang'
'Liu, Yang'
'Kang, Zhenhui'
_publ_section_title
;
 A nickel-modified polyoxometalate towards a highly efficient catalyst for
 selective oxidation of hydrocarbons
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12686
_journal_paper_doi               10.1039/C4TA02214A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         '[Ni2(C16H15N3F2Si)7(H2O)(SiMo12O40)]H2O'
_chemical_formula_sum            'C112 H109 F14 Mo12 N21 Ni2 O42 Si8'
_chemical_formula_weight         4180.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.319(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.369(5)
_cell_length_b                   24.336(4)
_cell_length_c                   25.550(5)
_cell_measurement_reflns_used    5414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.684
_cell_measurement_theta_min      2.334
_cell_volume                     14465(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1485
_diffrn_reflns_av_sigmaI/netI    0.1647
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73009
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.8708
_exptl_absorpt_correction_T_min  0.8478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             8232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1903
_refine_ls_number_reflns         25217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.0818
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                12299
_reflns_number_total             25217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta02214a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Si1 Si 0.37279(17) 0.42783(16) 0.05055(17) 0.0373(10) Uani 1 1 d .
Si2 Si -0.0180(2) 0.39269(18) -0.10508(18) 0.0470(12) Uani 1 1 d .
Si3 Si -0.08002(16) 0.21203(15) 0.14628(16) 0.0314(9) Uani 1 1 d .
Si4 Si 0.36637(19) 0.14256(17) 0.30551(18) 0.0447(11) Uani 1 1 d .
Si5 Si 0.40663(17) -0.10108(18) -0.2491(2) 0.0460(11) Uani 1 1 d .
Si6 Si 0.66992(18) 0.17587(17) -0.0736(2) 0.0485(12) Uani 1 1 d .
Si7 Si -0.19201(17) 0.08622(17) -0.21631(18) 0.0405(10) Uani 1 1 d .
Si8 Si 0.21102(16) 0.10536(14) -0.11256(16) 0.0289(8) Uani 1 1 d .
Mo1 Mo 0.15957(5) 0.23997(4) -0.14826(5) 0.0263(3) Uani 1 1 d .
Mo2 Mo 0.11510(5) 0.06821(5) -0.04179(5) 0.0328(3) Uani 1 1 d .
Mo3 Mo 0.15998(5) 0.15014(5) -0.24745(5) 0.0290(3) Uani 1 1 d .
Mo4 Mo 0.35800(5) 0.08494(5) -0.05207(5) 0.0331(3) Uani 1 1 d .
Mo5 Mo 0.23361(5) 0.01703(5) -0.21236(5) 0.0351(3) Uani 1 1 d .
Mo6 Mo 0.31604(5) 0.14647(5) -0.17357(5) 0.0314(3) Uani 1 1 d .
Mo7 Mo 0.18739(5) 0.18510(4) -0.00776(5) 0.0278(3) Uani 1 1 d .
Mo8 Mo 0.30920(5) 0.21382(4) -0.06106(5) 0.0285(3) Uani 1 1 d .
Mo9 Mo 0.06485(5) 0.13559(4) -0.17756(5) 0.0272(3) Uani 1 1 d .
Mo10 Mo 0.25551(5) 0.06417(5) 0.02710(5) 0.0320(3) Uani 1 1 d .
Mo11 Mo 0.12086(5) -0.00719(4) -0.16623(5) 0.0331(3) Uani 1 1 d .
Mo12 Mo 0.25501(5) -0.03198(5) -0.08570(5) 0.0368(3) Uani 1 1 d .
Ni1 Ni 0.16878(7) 0.27649(6) 0.11249(7) 0.0242(4) Uani 1 1 d .
Ni2 Ni 0.5000 0.0000 0.0000 0.0309(6) Uani 1 2 d S
Ni3 Ni 0.0000 0.0000 0.0000 0.0272(5) Uani 1 2 d S
F1 F 0.5759(5) 0.4088(4) -0.0324(5) 0.093(4) Uani 1 1 d .
F2 F 0.1513(4) 0.4736(4) -0.1231(4) 0.069(3) Uani 1 1 d .
F3 F -0.1896(4) 0.5510(4) -0.0644(4) 0.074(3) Uani 1 1 d .
F4 F -0.0344(4) 0.1634(3) -0.0276(4) 0.057(3) Uani 1 1 d .
F5 F -0.1822(4) 0.1821(4) 0.3295(4) 0.061(3) Uani 1 1 d .
F6 F -0.0597(4) 0.4500(3) 0.0953(3) 0.054(2) Uani 1 1 d .
F7 F 0.3656(5) -0.0992(4) 0.3477(5) 0.106(5) Uani 1 1 d .
F8 F 0.3982(5) 0.2234(5) 0.0954(5) 0.087(3) Uani 1 1 d .
F9 F 0.2422(6) -0.1358(4) -0.4735(4) 0.095(4) Uani 1 1 d .
F10 F 0.4939(4) 0.1279(4) -0.2461(5) 0.083(3) Uani 1 1 d .
F11 F 0.5010(6) 0.2551(5) 0.0386(7) 0.124(5) Uani 1 1 d .
F12 F 0.6334(5) 0.2544(4) -0.3037(5) 0.087(4) Uani 1 1 d .
F13 F -0.0731(4) -0.1142(4) -0.2633(4) 0.072(3) Uani 1 1 d .
F14 F -0.2476(5) 0.2302(4) -0.4145(4) 0.079(3) Uani 1 1 d .
O1 O 0.2748(3) 0.1283(3) -0.1031(4) 0.033(2) Uani 1 1 d .
O1W O -0.0046(5) -0.0519(4) -0.0743(4) 0.057(3) Uani 1 1 d .
O2W O 0.1317(7) 0.0573(7) 0.1083(7) 0.121(6) Uani 1 1 d .
O2 O 0.2432(4) 0.1643(4) -0.2144(4) 0.039(2) Uani 1 1 d .
O3 O 0.3326(4) 0.2079(3) -0.1300(4) 0.036(2) Uani 1 1 d .
O4 O 0.3733(4) 0.1059(4) -0.1162(4) 0.039(2) Uani 1 1 d .
O5 O 0.2894(4) 0.0689(4) -0.1948(4) 0.040(2) Uani 1 1 d .
O6 O 0.3545(4) 0.1591(4) -0.2159(4) 0.047(3) Uani 1 1 d .
O7 O 0.3219(4) 0.0206(3) -0.0750(4) 0.039(2) Uani 1 1 d .
O8 O 0.3667(4) 0.1648(3) -0.0297(4) 0.036(2) Uani 1 1 d .
O9 O 0.2076(4) 0.0430(3) -0.1352(3) 0.031(2) Uani 1 1 d .
O10 O 0.3168(4) 0.0832(3) 0.0050(4) 0.033(2) Uani 1 1 d .
O11 O 0.2355(4) 0.2405(3) -0.1180(3) 0.032(2) Uani 1 1 d .
O12 O 0.2630(3) 0.2030(3) -0.0181(4) 0.031(2) Uani 1 1 d .
O13 O 0.1526(4) 0.1693(3) -0.3134(3) 0.033(2) Uani 1 1 d .
O14 O 0.2657(4) -0.0351(4) -0.1615(4) 0.041(2) Uani 1 1 d .
O15 O 0.1569(4) -0.0183(4) -0.2188(4) 0.039(2) Uani 1 1 d .
O16 O 0.0854(4) 0.1423(3) -0.2484(3) 0.033(2) Uani 1 1 d .
O17 O 0.1551(4) 0.2291(3) -0.2194(3) 0.031(2) Uani 1 1 d .
O18 O 0.1803(4) 0.0789(4) -0.2470(4) 0.035(2) Uani 1 1 d .
O19 O 0.0837(4) 0.0571(3) -0.1905(4) 0.034(2) Uani 1 1 d .
O20 O 0.1179(4) 0.0168(3) -0.0902(4) 0.039(2) Uani 1 1 d .
O21 O 0.2480(4) -0.0006(3) -0.0242(4) 0.039(3) Uani 1 1 d .
O22 O 0.1824(4) -0.0560(3) -0.1161(4) 0.042(3) Uani 1 1 d .
O23 O 0.2920(4) -0.0891(4) -0.0611(4) 0.047(3) Uani 1 1 d .
O24 O 0.0680(4) -0.0547(3) -0.1801(4) 0.045(3) Uani 1 1 d .
O25 O 0.2430(4) -0.0115(4) -0.2681(4) 0.055(3) Uani 1 1 d .
O26 O 0.0763(4) 0.1151(3) -0.1067(3) 0.031(2) Uani 1 1 d .
O27 O 0.1653(4) 0.1437(3) -0.1571(3) 0.029(2) Uani 1 1 d .
O28 O 0.1968(4) 0.1062(3) -0.0547(4) 0.033(2) Uani 1 1 d .
O29 O 0.1573(3) 0.2177(3) -0.0730(3) 0.030(2) Uani 1 1 d .
O30 O 0.3409(3) 0.2746(3) -0.0394(4) 0.033(2) Uani 1 1 d .
O31 O 0.2370(4) 0.1328(3) 0.0466(4) 0.036(2) Uani 1 1 d .
O32 O 0.1833(4) 0.2333(4) 0.0373(3) 0.032(2) Uani 1 1 d .
O33 O 0.1728(4) 0.0436(4) 0.0170(4) 0.039(2) Uani 1 1 d .
O34 O 0.0790(4) 0.2095(3) -0.1674(4) 0.032(2) Uani 1 1 d .
O35 O 0.4237(4) 0.0638(3) -0.0149(4) 0.040(3) Uani 1 1 d .
O36 O 0.2841(4) 0.0337(4) 0.0871(4) 0.047(3) Uani 1 1 d .
O37 O -0.0059(4) 0.1335(3) -0.2030(3) 0.031(2) Uani 1 1 d .
O38 O 0.0567(4) 0.0510(4) -0.0230(4) 0.039(2) Uani 1 1 d .
O39 O 0.1410(4) 0.3058(3) -0.1470(4) 0.032(2) Uani 1 1 d .
O40 O 0.1263(4) 0.1428(3) -0.0050(4) 0.033(2) Uani 1 1 d .
N1 N 0.2384(4) 0.3218(4) 0.1163(4) 0.029(3) Uani 1 1 d .
N2 N 0.3076(5) 0.3861(4) 0.1391(5) 0.038(3) Uani 1 1 d .
N3 N 0.3176(4) 0.3517(4) 0.1019(5) 0.033(3) Uani 1 1 d .
N4 N 0.1173(5) 0.3300(5) 0.0607(5) 0.035(3) Uani 1 1 d .
N5 N 0.0434(5) 0.3869(5) 0.0246(5) 0.048(4) Uani 1 1 d .
N6 N 0.0763(5) 0.3817(5) -0.0092(5) 0.045(3) Uani 1 1 d .
N7 N 0.0994(5) 0.2331(4) 0.1150(4) 0.033(3) Uani 1 1 d .
N8 N 0.0274(5) 0.1717(5) 0.0966(5) 0.038(3) Uani 1 1 d .
N9 N 0.0344(5) 0.1943(4) 0.1456(4) 0.032(3) Uani 1 1 d .
N10 N 0.2167(4) 0.2216(4) 0.1650(4) 0.029(3) Uani 1 1 d .
N11 N 0.2435(5) 0.1409(4) 0.2068(5) 0.042(3) Uani 1 1 d .
N12 N 0.2608(4) 0.1838(5) 0.2426(5) 0.036(3) Uani 1 1 d .
N13 N 0.4593(5) -0.0487(4) -0.0668(5) 0.044(3) Uani 1 1 d .
N14 N 0.4424(8) -0.1275(5) -0.1138(7) 0.095(7) Uani 1 1 d .
N15 N 0.4071(5) -0.0895(5) -0.1401(5) 0.047(3) Uani 1 1 d .
N16 N 0.5367(5) 0.0425(4) -0.0461(5) 0.036(3) Uani 1 1 d .
N17 N 0.5570(6) 0.0931(7) -0.1119(6) 0.077(5) Uani 1 1 d .
N18 N 0.6063(5) 0.0784(5) -0.0721(5) 0.045(3) Uani 1 1 d .
N19 N -0.0629(5) 0.0453(4) -0.0440(5) 0.037(3) Uani 1 1 d .
N20 N -0.1450(5) 0.0968(5) -0.0730(5) 0.044(3) Uani 1 1 d .
N21 N -0.1153(5) 0.0962(5) -0.1097(5) 0.039(3) Uani 1 1 d .
C1 C 0.2599(5) 0.3668(5) 0.1462(6) 0.036(3) Uani 1 1 d .
H1A H 0.2424 0.3830 0.1701 0.043 Uiso 1 1 calc R
C2 C 0.2773(5) 0.3130(5) 0.0893(6) 0.033(3) Uani 1 1 d .
H2A H 0.2761 0.2840 0.0653 0.039 Uiso 1 1 calc R
C3 C 0.3671(5) 0.3577(5) 0.0826(6) 0.035(3) Uani 1 1 d .
H3A H 0.3659 0.3293 0.0555 0.042 Uiso 1 1 calc R
H3B H 0.4015 0.3517 0.1130 0.042 Uiso 1 1 calc R
C4 C 0.3887(7) 0.4830(6) 0.1030(6) 0.051(4) Uani 1 1 d .
H4A H 0.3910 0.5177 0.0858 0.077 Uiso 1 1 calc R
H4B H 0.4247 0.4755 0.1301 0.077 Uiso 1 1 calc R
H4C H 0.3587 0.4844 0.1203 0.077 Uiso 1 1 calc R
C5 C 0.3056(6) 0.4420(6) -0.0042(6) 0.043(4) Uani 1 1 d .
C6 C 0.2752(6) 0.4018(6) -0.0412(7) 0.049(4) Uani 1 1 d .
H6A H 0.2906 0.3666 -0.0381 0.059 Uiso 1 1 calc R
C7 C 0.2245(7) 0.4110(6) -0.0813(7) 0.052(4) Uani 1 1 d .
H7A H 0.2062 0.3834 -0.1053 0.063 Uiso 1 1 calc R
C8 C 0.2015(7) 0.4640(7) -0.0844(7) 0.060(5) Uani 1 1 d .
C9 C 0.2288(8) 0.5039(7) -0.0486(7) 0.058(5) Uani 1 1 d .
H9A H 0.2122 0.5385 -0.0502 0.069 Uiso 1 1 calc R
C10 C 0.2797(7) 0.4935(6) -0.0108(7) 0.050(4) Uani 1 1 d .
H10A H 0.2983 0.5221 0.0117 0.061 Uiso 1 1 calc R
C11 C 0.4335(6) 0.4208(6) 0.0224(7) 0.045(4) Uani 1 1 d .
C12 C 0.4349(7) 0.4443(7) -0.0254(8) 0.064(5) Uani 1 1 d .
H12A H 0.4028 0.4633 -0.0464 0.077 Uiso 1 1 calc R
C13 C 0.4840(8) 0.4406(7) -0.0446(7) 0.054(4) Uani 1 1 d .
H13A H 0.4852 0.4580 -0.0767 0.065 Uiso 1 1 calc R
C14 C 0.5272(9) 0.4116(7) -0.0148(10) 0.071(6) Uani 1 1 d .
C15 C 0.5327(9) 0.3872(8) 0.0340(10) 0.087(7) Uani 1 1 d .
H15A H 0.5658 0.3690 0.0543 0.104 Uiso 1 1 calc R
C16 C 0.4829(7) 0.3923(7) 0.0507(9) 0.068(5) Uani 1 1 d .
H16A H 0.4830 0.3752 0.0833 0.081 Uiso 1 1 calc R
C17 C 0.1205(6) 0.3480(6) 0.0136(6) 0.040(4) Uani 1 1 d .
H17A H 0.1494 0.3389 -0.0019 0.048 Uiso 1 1 calc R
C18 C 0.0700(6) 0.3561(6) 0.0671(6) 0.045(4) Uani 1 1 d .
H18A H 0.0579 0.3525 0.0982 0.054 Uiso 1 1 calc R
C19 C 0.0589(7) 0.4079(7) -0.0636(6) 0.056(5) Uani 1 1 d .
H19A H 0.0844 0.3956 -0.0840 0.067 Uiso 1 1 calc R
H19B H 0.0636 0.4474 -0.0589 0.067 Uiso 1 1 calc R
C20 C -0.0201(8) 0.3974(7) -0.1775(6) 0.066(5) Uani 1 1 d .
H20A H -0.0584 0.3899 -0.2004 0.098 Uiso 1 1 calc R
H20B H 0.0060 0.3711 -0.1848 0.098 Uiso 1 1 calc R
H20C H -0.0091 0.4338 -0.1850 0.098 Uiso 1 1 calc R
C21 C -0.0289(6) 0.3207(6) -0.0852(6) 0.038(3) Uani 1 1 d .
C22 C -0.0732(7) 0.3047(6) -0.0638(6) 0.049(4) Uani 1 1 d .
H22A H -0.1017 0.3298 -0.0632 0.059 Uiso 1 1 calc R
C23 C -0.0751(7) 0.2518(6) -0.0434(6) 0.046(4) Uani 1 1 d .
H23A H -0.1031 0.2415 -0.0274 0.055 Uiso 1 1 calc R
C24 C -0.0337(7) 0.2158(6) -0.0482(6) 0.043(4) Uani 1 1 d .
C25 C 0.0080(7) 0.2281(6) -0.0700(7) 0.050(4) Uani 1 1 d .
H25A H 0.0347 0.2015 -0.0720 0.060 Uiso 1 1 calc R
C26 C 0.0114(6) 0.2811(6) -0.0897(6) 0.041(4) Uani 1 1 d .
H26A H 0.0400 0.2901 -0.1057 0.049 Uiso 1 1 calc R
C27 C -0.0703(7) 0.4427(6) -0.0919(6) 0.051(4) Uani 1 1 d .
C28 C -0.0789(7) 0.4461(6) -0.0423(7) 0.048(4) Uani 1 1 d .
H28A H -0.0571 0.4242 -0.0139 0.058 Uiso 1 1 calc R
C29 C -0.1205(7) 0.4824(6) -0.0323(6) 0.051(4) Uani 1 1 d .
H29A H -0.1276 0.4838 0.0015 0.061 Uiso 1 1 calc R
C30 C -0.1495(8) 0.5149(6) -0.0752(8) 0.059(5) Uani 1 1 d .
C31 C -0.1423(8) 0.5142(7) -0.1260(7) 0.063(5) Uani 1 1 d .
H31A H -0.1628 0.5376 -0.1536 0.076 Uiso 1 1 calc R
C32 C -0.1041(7) 0.4780(7) -0.1347(6) 0.057(5) Uani 1 1 d .
H32A H -0.0994 0.4758 -0.1694 0.069 Uiso 1 1 calc R
C33 C 0.0675(6) 0.1954(6) 0.0783(6) 0.041(4) Uani 1 1 d .
H33A H 0.0733 0.1874 0.0447 0.049 Uiso 1 1 calc R
C34 C 0.0778(6) 0.2295(5) 0.1557(6) 0.036(3) Uani 1 1 d .
H34A H 0.0912 0.2493 0.1881 0.043 Uiso 1 1 calc R
C35 C -0.0063(6) 0.1830(6) 0.1769(6) 0.039(4) Uani 1 1 d .
H35A H 0.0095 0.1978 0.2136 0.047 Uiso 1 1 calc R
H35B H -0.0095 0.1435 0.1803 0.047 Uiso 1 1 calc R
C36 C -0.1194(6) 0.1726(5) 0.0839(5) 0.035(3) Uani 1 1 d .
H36A H -0.1569 0.1884 0.0684 0.052 Uiso 1 1 calc R
H36B H -0.1233 0.1350 0.0937 0.052 Uiso 1 1 calc R
H36C H -0.0985 0.1742 0.0575 0.052 Uiso 1 1 calc R
C37 C -0.1152(5) 0.2044(5) 0.2016(6) 0.036(3) Uani 1 1 d .
C38 C -0.1569(5) 0.1645(5) 0.1998(6) 0.034(3) Uani 1 1 d .
H38A H -0.1695 0.1420 0.1692 0.041 Uiso 1 1 calc R
C39 C -0.1794(6) 0.1582(6) 0.2422(6) 0.039(4) Uani 1 1 d .
H39A H -0.2083 0.1325 0.2398 0.046 Uiso 1 1 calc R
C40 C -0.1598(6) 0.1891(6) 0.2876(7) 0.043(4) Uani 1 1 d .
C41 C -0.1181(6) 0.2289(6) 0.2917(6) 0.043(4) Uani 1 1 d .
H41A H -0.1048 0.2500 0.3233 0.051 Uiso 1 1 calc R
C42 C -0.0976(6) 0.2361(6) 0.2498(6) 0.038(4) Uani 1 1 d .
H42A H -0.0703 0.2634 0.2523 0.046 Uiso 1 1 calc R
C43 C -0.0714(6) 0.2854(6) 0.1287(5) 0.033(3) Uani 1 1 d .
C44 C -0.1060(6) 0.3083(5) 0.0785(5) 0.034(3) Uani 1 1 d .
H44A H -0.1315 0.2859 0.0531 0.041 Uiso 1 1 calc R
C45 C -0.1020(6) 0.3638(6) 0.0672(6) 0.042(4) Uani 1 1 d .
H45A H -0.1247 0.3794 0.0347 0.050 Uiso 1 1 calc R
C46 C -0.0634(6) 0.3945(6) 0.1059(6) 0.044(4) Uani 1 1 d .
C47 C -0.0287(6) 0.3759(6) 0.1545(6) 0.043(4) Uani 1 1 d .
H47A H -0.0028 0.3988 0.1790 0.052 Uiso 1 1 calc R
C48 C -0.0342(5) 0.3197(5) 0.1655(6) 0.033(3) Uani 1 1 d .
H48A H -0.0120 0.3053 0.1988 0.039 Uiso 1 1 calc R
C49 C 0.2171(6) 0.1666(5) 0.1598(5) 0.031(3) Uani 1 1 d .
H49A H 0.2007 0.1483 0.1269 0.037 Uiso 1 1 calc R
C50 C 0.2438(6) 0.2309(5) 0.2162(6) 0.037(3) Uani 1 1 d .
H50A H 0.2504 0.2655 0.2323 0.044 Uiso 1 1 calc R
C51 C 0.2938(6) 0.1742(6) 0.2986(6) 0.050(4) Uani 1 1 d .
H51A H 0.2723 0.1500 0.3154 0.060 Uiso 1 1 calc R
H51B H 0.2992 0.2088 0.3183 0.060 Uiso 1 1 calc R
C52 C 0.4187(7) 0.1746(7) 0.3672(7) 0.067(5) Uani 1 1 d .
H52A H 0.4564 0.1599 0.3718 0.101 Uiso 1 1 calc R
H52B H 0.4071 0.1668 0.3991 0.101 Uiso 1 1 calc R
H52C H 0.4194 0.2137 0.3621 0.101 Uiso 1 1 calc R
C53 C 0.3827(6) 0.1626(6) 0.2425(6) 0.038(4) Uani 1 1 d .
C54 C 0.3716(7) 0.1306(7) 0.1942(7) 0.054(4) Uani 1 1 d .
H54A H 0.3589 0.0947 0.1951 0.065 Uiso 1 1 calc R
C55 C 0.3784(7) 0.1492(8) 0.1474(8) 0.063(5) Uani 1 1 d .
H55A H 0.3718 0.1264 0.1169 0.076 Uiso 1 1 calc R
C56 C 0.3955(8) 0.2032(9) 0.1452(8) 0.069(6) Uani 1 1 d .
C57 C 0.4060(8) 0.2367(8) 0.1890(9) 0.072(6) Uani 1 1 d .
H57A H 0.4170 0.2730 0.1863 0.086 Uiso 1 1 calc R
C58 C 0.4007(7) 0.2179(7) 0.2360(7) 0.058(5) Uani 1 1 d .
H58A H 0.4089 0.2414 0.2660 0.069 Uiso 1 1 calc R
C59 C 0.3635(7) 0.0665(6) 0.3145(7) 0.048(4) Uani 1 1 d .
C60 C 0.3227(8) 0.0412(7) 0.3326(7) 0.059(5) Uani 1 1 d .
H60A H 0.2933 0.0629 0.3377 0.071 Uiso 1 1 calc R
C61 C 0.3217(9) -0.0140(8) 0.3437(8) 0.071(6) Uani 1 1 d .
H61A H 0.2921 -0.0296 0.3547 0.085 Uiso 1 1 calc R
C62 C 0.3657(10) -0.0443(7) 0.3379(9) 0.079(7) Uani 1 1 d .
C63 C 0.4102(10) -0.0227(8) 0.3208(9) 0.085(7) Uani 1 1 d .
H63A H 0.4401 -0.0445 0.3170 0.101 Uiso 1 1 calc R
C64 C 0.4076(9) 0.0332(7) 0.3096(8) 0.075(6) Uani 1 1 d .
H64A H 0.4369 0.0490 0.2982 0.089 Uiso 1 1 calc R
C65 C 0.4719(8) -0.1046(7) -0.0684(8) 0.083(7) Uani 1 1 d .
H65A H 0.4984 -0.1231 -0.0401 0.099 Uiso 1 1 calc R
C66 C 0.4170(5) -0.0435(5) -0.1116(6) 0.031(3) Uani 1 1 d .
H66A H 0.3962 -0.0112 -0.1222 0.038 Uiso 1 1 calc R
C67 C 0.3674(6) -0.1021(7) -0.1959(6) 0.051(4) Uani 1 1 d .
H67A H 0.3367 -0.0752 -0.2054 0.061 Uiso 1 1 calc R
H67B H 0.3504 -0.1380 -0.1955 0.061 Uiso 1 1 calc R
C68 C 0.4652(6) -0.1526(6) -0.2352(8) 0.059(5) Uani 1 1 d .
H68A H 0.4844 -0.1501 -0.2630 0.088 Uiso 1 1 calc R
H68B H 0.4494 -0.1887 -0.2355 0.088 Uiso 1 1 calc R
H68C H 0.4923 -0.1455 -0.2000 0.088 Uiso 1 1 calc R
C69 C 0.4365(6) -0.0292(6) -0.2444(7) 0.045(4) Uani 1 1 d .
C70 C 0.4931(7) -0.0185(7) -0.2294(8) 0.062(5) Uani 1 1 d .
H70A H 0.5186 -0.0476 -0.2180 0.074 Uiso 1 1 calc R
C71 C 0.5158(8) 0.0350(8) -0.2300(9) 0.075(6) Uani 1 1 d .
H71A H 0.5550 0.0420 -0.2214 0.090 Uiso 1 1 calc R
C72 C 0.4757(7) 0.0747(6) -0.2443(7) 0.051(4) Uani 1 1 d .
C73 C 0.4174(6) 0.0688(6) -0.2600(7) 0.046(4) Uani 1 1 d .
H73A H 0.3924 0.0984 -0.2700 0.055 Uiso 1 1 calc R
C74 C 0.3981(6) 0.0140(6) -0.2601(6) 0.045(4) Uani 1 1 d .
H74A H 0.3588 0.0069 -0.2708 0.055 Uiso 1 1 calc R
C75 C 0.3560(7) -0.1129(6) -0.3161(7) 0.045(4) Uani 1 1 d .
C76 C 0.2969(7) -0.0989(6) -0.3306(7) 0.053(4) Uani 1 1 d .
H76A H 0.2828 -0.0841 -0.3036 0.063 Uiso 1 1 calc R
C77 C 0.2587(8) -0.1061(6) -0.3830(7) 0.058(5) Uani 1 1 d .
H77A H 0.2201 -0.0965 -0.3911 0.069 Uiso 1 1 calc R
C78 C 0.2806(9) -0.1281(6) -0.4224(7) 0.053(4) Uani 1 1 d .
C79 C 0.3346(9) -0.1427(7) -0.4120(8) 0.067(5) Uani 1 1 d .
H79A H 0.3479 -0.1566 -0.4399 0.080 Uiso 1 1 calc R
C80 C 0.3714(8) -0.1373(6) -0.3598(7) 0.057(5) Uani 1 1 d .
H80A H 0.4086 -0.1506 -0.3528 0.068 Uiso 1 1 calc R
C81 C 0.5159(7) 0.0692(8) -0.0930(8) 0.074(6) Uani 1 1 d .
H81A H 0.4768 0.0715 -0.1113 0.089 Uiso 1 1 calc R
C82 C 0.5910(7) 0.0507(6) -0.0341(6) 0.048(4) Uani 1 1 d .
H82A H 0.6172 0.0382 -0.0019 0.057 Uiso 1 1 calc R
C83 C 0.6611(6) 0.0986(6) -0.0768(7) 0.056(5) Uani 1 1 d .
H83A H 0.6654 0.0858 -0.1113 0.068 Uiso 1 1 calc R
H83B H 0.6919 0.0825 -0.0475 0.068 Uiso 1 1 calc R
C84 C 0.7446(6) 0.1899(7) -0.0314(8) 0.073(6) Uani 1 1 d .
H84A H 0.7507 0.2289 -0.0283 0.109 Uiso 1 1 calc R
H84B H 0.7709 0.1737 -0.0484 0.109 Uiso 1 1 calc R
H84C H 0.7508 0.1745 0.0045 0.109 Uiso 1 1 calc R
C85 C 0.6177(7) 0.2049(6) -0.0400(8) 0.051(4) Uani 1 1 d .
C86 C 0.5610(8) 0.2165(8) -0.0682(10) 0.082(7) Uani 1 1 d .
H86A H 0.5485 0.2130 -0.1061 0.098 Uiso 1 1 calc R
C87 C 0.5219(10) 0.2332(10) -0.0409(13) 0.105(9) Uani 1 1 d .
H87A H 0.4836 0.2403 -0.0598 0.125 Uiso 1 1 calc R
C88 C 0.5433(12) 0.2391(8) 0.0168(13) 0.090(8) Uani 1 1 d .
C89 C 0.5961(11) 0.2271(9) 0.0446(12) 0.099(8) Uani 1 1 d .
H89A H 0.6086 0.2286 0.0827 0.118 Uiso 1 1 calc R
C90 C 0.6320(9) 0.2122(7) 0.0151(10) 0.078(6) Uani 1 1 d .
H90A H 0.6703 0.2064 0.0348 0.093 Uiso 1 1 calc R
C91 C 0.6592(7) 0.1999(7) -0.1439(7) 0.053(4) Uani 1 1 d .
C92 C 0.6951(7) 0.2396(7) -0.1572(9) 0.060(5) Uani 1 1 d .
H92A H 0.7257 0.2543 -0.1297 0.072 Uiso 1 1 calc R
C93 C 0.6851(7) 0.2571(6) -0.2119(9) 0.057(5) Uani 1 1 d .
H93A H 0.7092 0.2832 -0.2200 0.068 Uiso 1 1 calc R
C94 C 0.6404(9) 0.2361(8) -0.2531(9) 0.075(6) Uani 1 1 d .
C95 C 0.6042(8) 0.1982(7) -0.2414(9) 0.073(6) Uani 1 1 d .
H95A H 0.5731 0.1845 -0.2691 0.088 Uiso 1 1 calc R
C96 C 0.6145(8) 0.1808(7) -0.1882(8) 0.070(6) Uani 1 1 d .
H96A H 0.5900 0.1544 -0.1812 0.084 Uiso 1 1 calc R
C97 C -0.1119(6) 0.0656(5) -0.0326(6) 0.037(3) Uani 1 1 d .
H97A H -0.1206 0.0583 -0.0002 0.044 Uiso 1 1 calc R
C98 C -0.0677(6) 0.0661(5) -0.0924(6) 0.035(3) Uani 1 1 d .
H98A H -0.0416 0.0605 -0.1120 0.042 Uiso 1 1 calc R
C99 C -0.1374(6) 0.1260(6) -0.1615(6) 0.043(4) Uani 1 1 d .
H99A H -0.1054 0.1356 -0.1750 0.052 Uiso 1 1 calc R
H99B H -0.1548 0.1600 -0.1546 0.052 Uiso 1 1 calc R
C100 C -0.2537(6) 0.0715(6) -0.1925(6) 0.047(4) Uani 1 1 d .
H10B H -0.2815 0.0508 -0.2200 0.071 Uiso 1 1 calc R
H10C H -0.2706 0.1053 -0.1858 0.071 Uiso 1 1 calc R
H10D H -0.2415 0.0505 -0.1593 0.071 Uiso 1 1 calc R
C101 C -0.2097(6) 0.1294(6) -0.2782(6) 0.039(4) Uani 1 1 d .
C102 C -0.2010(7) 0.1133(6) -0.3279(7) 0.050(4) Uani 1 1 d .
H10E H -0.1857 0.0786 -0.3297 0.060 Uiso 1 1 calc R
C103 C -0.2136(7) 0.1452(7) -0.3736(7) 0.058(5) Uani 1 1 d .
H10F H -0.2063 0.1331 -0.4054 0.069 Uiso 1 1 calc R
C104 C -0.2372(7) 0.1955(7) -0.3715(8) 0.056(5) Uani 1 1 d .
C105 C -0.2480(7) 0.2137(7) -0.3253(7) 0.064(6) Uani 1 1 d .
H10G H -0.2647 0.2480 -0.3250 0.076 Uiso 1 1 calc R
C106 C -0.2344(6) 0.1813(6) -0.2788(6) 0.050(4) Uani 1 1 d .
H10H H -0.2417 0.1943 -0.2474 0.060 Uiso 1 1 calc R
C107 C -0.1536(6) 0.0230(6) -0.2294(6) 0.039(4) Uani 1 1 d .
C108 C -0.1006(7) 0.0255(6) -0.2343(6) 0.049(4) Uani 1 1 d .
H10I H -0.0827 0.0597 -0.2304 0.059 Uiso 1 1 calc R
C109 C -0.0700(6) -0.0196(7) -0.2448(6) 0.049(4) Uani 1 1 d .
H10J H -0.0327 -0.0170 -0.2471 0.059 Uiso 1 1 calc R
C110 C -0.0997(7) -0.0677(6) -0.2515(7) 0.051(4) Uani 1 1 d .
C111 C -0.1534(7) -0.0732(6) -0.2474(7) 0.056(5) Uani 1 1 d .
H11A H -0.1714 -0.1073 -0.2532 0.067 Uiso 1 1 calc R
C112 C -0.1815(7) -0.0287(6) -0.2346(7) 0.054(4) Uani 1 1 d .
H11B H -0.2175 -0.0323 -0.2294 0.065 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
Si Si 0.0817 0.0704 '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
C11 Si1 C5 110.9(7) . .
C11 Si1 C4 109.3(7) . .
C5 Si1 C4 111.2(7) . .
C11 Si1 C3 104.7(6) . .
C5 Si1 C3 109.3(6) . .
C4 Si1 C3 111.3(7) . .
C20 Si2 C27 108.9(8) . .
C20 Si2 C21 111.7(7) . .
C27 Si2 C21 113.8(7) . .
C20 Si2 C19 106.2(8) . .
C27 Si2 C19 112.7(8) . .
C21 Si2 C19 103.2(7) . .
C36 Si3 C37 111.1(6) . .
C36 Si3 C43 110.7(6) . .
C37 Si3 C43 112.8(6) . .
C36 Si3 C35 110.5(6) . .
C37 Si3 C35 104.2(6) . .
C43 Si3 C35 107.4(6) . .
C53 Si4 C59 113.3(8) . .
C53 Si4 C52 110.8(8) . .
C59 Si4 C52 110.5(7) . .
C53 Si4 C51 104.6(7) . .
C59 Si4 C51 110.3(7) . .
C52 Si4 C51 107.0(8) . .
C75 Si5 C68 110.0(7) . .
C75 Si5 C67 109.3(7) . .
C68 Si5 C67 112.5(8) . .
C75 Si5 C69 110.4(7) . .
C68 Si5 C69 110.8(7) . .
C67 Si5 C69 103.6(7) . .
C91 Si6 C84 109.9(9) . .
C91 Si6 C85 114.2(8) . .
C84 Si6 C85 110.4(9) . .
C91 Si6 C83 107.1(8) . .
C84 Si6 C83 106.8(8) . .
C85 Si6 C83 108.1(7) . .
C100 Si7 C101 113.3(7) . .
C100 Si7 C107 113.7(7) . .
C101 Si7 C107 108.4(7) . .
C100 Si7 C99 108.9(7) . .
C101 Si7 C99 106.1(7) . .
C107 Si7 C99 105.9(6) . .
O1 Si8 O28 108.7(5) . .
O1 Si8 O9 109.0(5) . .
O28 Si8 O9 109.7(5) . .
O1 Si8 O27 109.7(5) . .
O28 Si8 O27 110.1(5) . .
O9 Si8 O27 109.6(4) . .
O39 Mo1 O11 103.8(4) . .
O39 Mo1 O17 103.0(4) . .
O11 Mo1 O17 100.5(4) . .
O39 Mo1 O29 98.9(4) . .
O11 Mo1 O29 84.7(4) . .
O17 Mo1 O29 155.5(3) . .
O39 Mo1 O34 96.2(4) . .
O11 Mo1 O34 156.6(4) . .
O17 Mo1 O34 86.5(4) . .
O29 Mo1 O34 80.3(3) . .
O39 Mo1 O27 168.2(4) . .
O11 Mo1 O27 88.0(3) . .
O17 Mo1 O27 75.3(3) . .
O29 Mo1 O27 81.0(3) . .
O34 Mo1 O27 72.1(3) . .
O38 Mo2 O20 103.5(4) . .
O38 Mo2 O33 101.1(4) . .
O20 Mo2 O33 99.3(4) . .
O38 Mo2 O26 98.5(4) . .
O20 Mo2 O26 86.0(4) . .
O33 Mo2 O26 157.8(4) . .
O38 Mo2 O40 95.7(4) . .
O20 Mo2 O40 158.0(4) . .
O33 Mo2 O40 87.0(4) . .
O26 Mo2 O40 80.7(3) . .
O38 Mo2 O28 168.2(4) . .
O20 Mo2 O28 88.2(4) . .
O33 Mo2 O28 76.3(4) . .
O26 Mo2 O28 82.4(3) . .
O40 Mo2 O28 72.8(3) . .
O13 Mo3 O18 102.6(4) . .
O13 Mo3 O16 101.8(4) . .
O18 Mo3 O16 99.9(4) . .
O13 Mo3 O2 99.6(4) . .
O18 Mo3 O2 85.4(4) . .
O16 Mo3 O2 156.2(4) . .
O13 Mo3 O17 95.1(4) . .
O18 Mo3 O17 159.4(3) . .
O16 Mo3 O17 86.6(4) . .
O2 Mo3 O17 81.2(4) . .
O13 Mo3 O27 167.7(3) . .
O18 Mo3 O27 89.7(3) . .
O16 Mo3 O27 76.2(3) . .
O2 Mo3 O27 80.7(4) . .
O17 Mo3 O27 72.8(3) . .
O35 Mo4 O7 102.0(4) . .
O35 Mo4 O4 100.1(4) . .
O7 Mo4 O4 99.1(4) . .
O35 Mo4 O10 100.5(4) . .
O7 Mo4 O10 85.2(4) . .
O4 Mo4 O10 157.6(4) . .
O35 Mo4 O8 97.6(4) . .
O7 Mo4 O8 157.8(4) . .
O4 Mo4 O8 87.4(4) . .
O10 Mo4 O8 81.2(4) . .
O35 Mo4 O1 170.3(4) . .
O7 Mo4 O1 87.3(3) . .
O4 Mo4 O1 75.5(4) . .
O10 Mo4 O1 82.8(3) . .
O8 Mo4 O1 73.8(3) . .
O25 Mo5 O5 102.6(5) . .
O25 Mo5 O14 100.4(5) . .
O5 Mo5 O14 100.2(4) . .
O25 Mo5 O18 99.9(4) . .
O5 Mo5 O18 85.8(4) . .
O14 Mo5 O18 157.0(4) . .
O25 Mo5 O15 96.4(5) . .
O5 Mo5 O15 157.8(4) . .
O14 Mo5 O15 87.3(4) . .
O18 Mo5 O15 79.8(4) . .
O25 Mo5 O9 168.7(5) . .
O5 Mo5 O9 88.5(4) . .
O14 Mo5 O9 75.7(4) . .
O18 Mo5 O9 82.3(3) . .
O15 Mo5 O9 73.0(3) . .
O6 Mo6 O2 103.1(5) . .
O6 Mo6 O3 100.4(4) . .
O2 Mo6 O3 98.9(4) . .
O6 Mo6 O4 99.6(4) . .
O2 Mo6 O4 154.3(4) . .
O3 Mo6 O4 88.7(4) . .
O6 Mo6 O5 101.4(4) . .
O2 Mo6 O5 83.6(4) . .
O3 Mo6 O5 157.0(4) . .
O4 Mo6 O5 80.2(4) . .
O6 Mo6 O1 171.4(4) . .
O2 Mo6 O1 85.3(4) . .
O3 Mo6 O1 75.8(3) . .
O4 Mo6 O1 72.8(4) . .
O5 Mo6 O1 81.6(4) . .
O32 Mo7 O29 103.8(4) . .
O32 Mo7 O40 98.8(4) . .
O29 Mo7 O40 100.0(4) . .
O32 Mo7 O12 100.7(4) . .
O29 Mo7 O12 85.3(4) . .
O40 Mo7 O12 157.9(4) . .
O32 Mo7 O31 96.7(4) . .
O29 Mo7 O31 157.0(4) . .
O40 Mo7 O31 86.9(4) . .
O12 Mo7 O31 80.7(4) . .
O32 Mo7 O28 168.0(4) . .
O29 Mo7 O28 87.8(3) . .
O40 Mo7 O28 76.1(4) . .
O12 Mo7 O28 82.8(3) . .
O31 Mo7 O28 72.5(3) . .
O30 Mo8 O12 103.6(4) . .
O30 Mo8 O8 102.2(4) . .
O12 Mo8 O8 99.9(4) . .
O30 Mo8 O3 97.4(4) . .
O12 Mo8 O3 155.5(4) . .
O8 Mo8 O3 87.6(4) . .
O30 Mo8 O11 100.1(4) . .
O12 Mo8 O11 84.5(4) . .
O8 Mo8 O11 155.5(4) . .
O3 Mo8 O11 79.6(4) . .
O30 Mo8 O1 169.4(4) . .
O12 Mo8 O1 87.0(3) . .
O8 Mo8 O1 75.5(3) . .
O3 Mo8 O1 72.3(3) . .
O11 Mo8 O1 80.8(3) . .
O37 Mo9 O26 102.5(4) . .
O37 Mo9 O34 102.5(4) . .
O26 Mo9 O34 99.3(4) . .
O37 Mo9 O19 99.7(4) . .
O26 Mo9 O19 85.9(4) . .
O34 Mo9 O19 155.5(4) . .
O37 Mo9 O16 99.1(4) . .
O26 Mo9 O16 155.2(4) . .
O34 Mo9 O16 87.8(4) . .
O19 Mo9 O16 78.5(4) . .
O37 Mo9 O27 169.8(4) . .
O26 Mo9 O27 87.7(3) . .
O34 Mo9 O27 75.4(3) . .
O19 Mo9 O27 80.9(3) . .
O16 Mo9 O27 71.0(3) . .
O36 Mo10 O10 104.2(4) . .
O36 Mo10 O31 103.0(5) . .
O10 Mo10 O31 98.3(4) . .
O36 Mo10 O33 97.8(4) . .
O10 Mo10 O33 155.6(4) . .
O31 Mo10 O33 86.8(4) . .
O36 Mo10 O21 100.5(4) . .
O10 Mo10 O21 85.5(4) . .
O31 Mo10 O21 154.4(4) . .
O33 Mo10 O21 80.2(4) . .
O36 Mo10 O28 168.5(4) . .
O10 Mo10 O28 87.2(3) . .
O31 Mo10 O28 73.5(3) . .
O33 Mo10 O28 71.2(3) . .
O21 Mo10 O28 81.4(3) . .
O24 Mo11 O19 104.2(4) . .
O24 Mo11 O15 104.3(5) . .
O19 Mo11 O15 100.1(4) . .
O24 Mo11 O22 96.1(4) . .
O19 Mo11 O22 155.9(4) . .
O15 Mo11 O22 87.2(4) . .
O24 Mo11 O20 98.9(4) . .
O19 Mo11 O20 85.7(4) . .
O15 Mo11 O20 153.8(4) . .
O22 Mo11 O20 78.3(4) . .
O24 Mo11 O9 167.0(4) . .
O19 Mo11 O9 88.5(3) . .
O15 Mo11 O9 75.3(3) . .
O22 Mo11 O9 71.0(3) . .
O20 Mo11 O9 79.3(3) . .
O23 Mo12 O21 101.9(5) . .
O23 Mo12 O22 104.0(4) . .
O21 Mo12 O22 100.2(4) . .
O23 Mo12 O7 98.7(4) . .
O21 Mo12 O7 84.0(4) . .
O22 Mo12 O7 155.4(4) . .
O23 Mo12 O14 96.8(4) . .
O21 Mo12 O14 157.0(4) . .
O22 Mo12 O14 88.1(4) . .
O7 Mo12 O14 80.0(4) . .
O23 Mo12 O9 169.0(4) . .
O21 Mo12 O9 88.9(3) . .
O22 Mo12 O9 75.9(3) . .
O7 Mo12 O9 80.0(3) . .
O14 Mo12 O9 72.2(3) . .
N1 Ni1 N10 91.0(4) . .
N1 Ni1 N4 91.7(4) . .
N10 Ni1 N4 177.1(5) . .
N1 Ni1 N7 175.2(4) . .
N10 Ni1 N7 87.5(4) . .
N4 Ni1 N7 89.7(5) . .
N1 Ni1 O32 87.4(4) . .
N10 Ni1 O32 92.9(4) . .
N4 Ni1 O32 88.1(4) . .
N7 Ni1 O32 97.2(4) . .
N16 Ni2 N16 180.0(9) 3_655 .
N16 Ni2 N13 90.0(5) 3_655 .
N16 Ni2 N13 90.0(5) . .
N16 Ni2 N13 90.0(5) 3_655 3_655
N16 Ni2 N13 90.0(5) . 3_655
N13 Ni2 N13 180.0(10) . 3_655
N16 Ni2 O35 92.0(4) 3_655 3_655
N16 Ni2 O35 88.0(4) . 3_655
N13 Ni2 O35 85.3(4) . 3_655
N13 Ni2 O35 94.7(4) 3_655 3_655
N16 Ni2 O35 88.0(4) 3_655 .
N16 Ni2 O35 92.0(4) . .
N13 Ni2 O35 94.7(4) . .
N13 Ni2 O35 85.3(4) 3_655 .
O35 Ni2 O35 180.0(6) 3_655 .
N19 Ni3 N19 180.0(11) . 3
N19 Ni3 O38 88.6(4) . .
N19 Ni3 O38 91.4(4) 3 .
N19 Ni3 O38 91.4(4) . 3
N19 Ni3 O38 88.6(4) 3 3
O38 Ni3 O38 180.0(6) . 3
N19 Ni3 O1W 90.1(4) . 3
N19 Ni3 O1W 89.9(4) 3 3
O38 Ni3 O1W 91.9(4) . 3
O38 Ni3 O1W 88.1(4) 3 3
N19 Ni3 O1W 89.9(4) . .
N19 Ni3 O1W 90.1(4) 3 .
O38 Ni3 O1W 88.1(4) . .
O38 Ni3 O1W 91.9(4) 3 .
O1W Ni3 O1W 180.0(7) 3 .
Si8 O1 Mo4 125.0(5) . .
Si8 O1 Mo6 124.5(5) . .
Mo4 O1 Mo6 90.8(3) . .
Si8 O1 Mo8 124.8(5) . .
Mo4 O1 Mo8 90.7(3) . .
Mo6 O1 Mo8 90.5(3) . .
Mo6 O2 Mo3 154.3(5) . .
Mo6 O3 Mo8 121.4(5) . .
Mo4 O4 Mo6 120.8(5) . .
Mo5 O5 Mo6 151.2(5) . .
Mo4 O7 Mo12 152.4(6) . .
Mo8 O8 Mo4 120.0(4) . .
Si8 O9 Mo12 125.3(5) . .
Si8 O9 Mo5 124.0(5) . .
Mo12 O9 Mo5 91.8(3) . .
Si8 O9 Mo11 123.4(5) . .
Mo12 O9 Mo11 91.5(3) . .
Mo5 O9 Mo11 91.0(3) . .
Mo10 O10 Mo4 150.9(5) . .
Mo1 O11 Mo8 152.1(5) . .
Mo8 O12 Mo7 151.8(5) . .
Mo5 O14 Mo12 120.3(5) . .
Mo11 O15 Mo5 120.7(4) . .
Mo3 O16 Mo9 120.6(4) . .
Mo1 O17 Mo3 119.6(4) . .
Mo3 O18 Mo5 149.6(5) . .
Mo11 O19 Mo9 150.8(5) . .
Mo2 O20 Mo11 151.7(5) . .
Mo12 O21 Mo10 151.9(5) . .
Mo12 O22 Mo11 121.6(5) . .
Mo9 O26 Mo2 151.2(5) . .
Si8 O27 Mo3 124.6(5) . .
Si8 O27 Mo9 123.9(5) . .
Mo3 O27 Mo9 92.2(3) . .
Si8 O27 Mo1 123.3(4) . .
Mo3 O27 Mo1 92.4(3) . .
Mo9 O27 Mo1 91.0(3) . .
Si8 O28 Mo2 123.7(5) . .
Si8 O28 Mo7 124.5(5) . .
Mo2 O28 Mo7 92.1(3) . .
Si8 O28 Mo10 124.1(5) . .
Mo2 O28 Mo10 91.2(3) . .
Mo7 O28 Mo10 91.6(3) . .
Mo7 O29 Mo1 152.4(5) . .
Mo10 O31 Mo7 122.4(5) . .
Mo7 O32 Ni1 162.0(5) . .
Mo2 O33 Mo10 121.2(5) . .
Mo9 O34 Mo1 121.6(4) . .
Mo4 O35 Ni2 149.7(5) . .
Mo2 O38 Ni3 157.4(5) . .
Mo7 O40 Mo2 119.1(5) . .
C2 N1 C1 101.9(11) . .
C2 N1 Ni1 127.1(8) . .
C1 N1 Ni1 131.0(9) . .
C1 N2 N3 103.3(11) . .
C2 N3 N2 109.7(11) . .
C2 N3 C3 128.4(12) . .
N2 N3 C3 121.8(10) . .
C17 N4 C18 103.8(12) . .
C17 N4 Ni1 128.9(11) . .
C18 N4 Ni1 127.3(10) . .
C18 N5 N6 103.5(12) . .
C17 N6 N5 109.5(12) . .
C17 N6 C19 130.0(15) . .
N5 N6 C19 120.4(13) . .
C34 N7 C33 102.7(11) . .
C34 N7 Ni1 127.2(9) . .
C33 N7 Ni1 129.7(10) . .
N9 N8 C33 104.3(11) . .
C34 N9 N8 108.8(12) . .
C34 N9 C35 129.9(12) . .
N8 N9 C35 121.0(11) . .
C50 N10 C49 104.8(11) . .
C50 N10 Ni1 125.4(9) . .
C49 N10 Ni1 128.1(9) . .
C49 N11 N12 102.3(10) . .
C50 N12 N11 109.4(11) . .
C50 N12 C51 129.9(12) . .
N11 N12 C51 120.7(11) . .
C66 N13 C65 101.2(12) . .
C66 N13 Ni2 136.9(10) . .
C65 N13 Ni2 121.6(10) . .
C65 N14 N15 105.2(14) . .
N14 N15 C66 109.4(12) . .
N14 N15 C67 119.1(13) . .
C66 N15 C67 131.4(12) . .
C82 N16 C81 103.3(14) . .
C82 N16 Ni2 124.0(10) . .
C81 N16 Ni2 132.7(11) . .
C81 N17 N18 101.5(13) . .
C82 N18 N17 107.5(12) . .
C82 N18 C83 134.1(14) . .
N17 N18 C83 118.2(13) . .
C98 N19 C97 102.6(12) . .
C98 N19 Ni3 126.7(11) . .
C97 N19 Ni3 130.7(10) . .
C97 N20 N21 101.9(11) . .
C98 N21 N20 111.7(12) . .
C98 N21 C99 128.6(14) . .
N20 N21 C99 119.7(12) . .
N2 C1 N1 115.0(13) . .
N2 C1 H1A 122.5 . .
N1 C1 H1A 122.5 . .
N3 C2 N1 110.1(12) . .
N3 C2 H2A 124.9 . .
N1 C2 H2A 124.9 . .
N3 C3 Si1 114.2(9) . .
N3 C3 H3A 108.7 . .
Si1 C3 H3A 108.7 . .
N3 C3 H3B 108.7 . .
Si1 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C10 C5 C6 114.6(14) . .
C10 C5 Si1 122.0(11) . .
C6 C5 Si1 123.4(11) . .
C7 C6 C5 124.5(15) . .
C7 C6 H6A 117.8 . .
C5 C6 H6A 117.8 . .
C6 C7 C8 116.8(15) . .
C6 C7 H7A 121.6 . .
C8 C7 H7A 121.6 . .
F2 C8 C9 121.6(16) . .
F2 C8 C7 117.7(16) . .
C9 C8 C7 120.7(16) . .
C10 C9 C8 120.4(16) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C5 122.9(15) . .
C9 C10 H10A 118.5 . .
C5 C10 H10A 118.5 . .
C12 C11 C16 115.3(16) . .
C12 C11 Si1 123.6(13) . .
C16 C11 Si1 121.1(13) . .
C11 C12 C13 122.2(17) . .
C11 C12 H12A 118.9 . .
C13 C12 H12A 118.9 . .
C14 C13 C12 116.5(18) . .
C14 C13 H13A 121.8 . .
C12 C13 H13A 121.8 . .
C13 C14 C15 128(2) . .
C13 C14 F1 117(2) . .
C15 C14 F1 114.7(19) . .
C14 C15 C16 113(2) . .
C14 C15 H15A 123.7 . .
C16 C15 H15A 123.7 . .
C11 C16 C15 125.3(18) . .
C11 C16 H16A 117.3 . .
C15 C16 H16A 117.3 . .
N4 C17 N6 110.1(14) . .
N4 C17 H17A 124.9 . .
N6 C17 H17A 124.9 . .
N5 C18 N4 113.0(15) . .
N5 C18 H18A 123.5 . .
N4 C18 H18A 123.5 . .
N6 C19 Si2 113.7(10) . .
N6 C19 H19A 108.8 . .
Si2 C19 H19A 108.8 . .
N6 C19 H19B 108.8 . .
Si2 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
Si2 C20 H20A 109.5 . .
Si2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 118.7(14) . .
C22 C21 Si2 123.8(11) . .
C26 C21 Si2 117.5(11) . .
C23 C22 C21 121.1(15) . .
C23 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
C24 C23 C22 116.8(16) . .
C24 C23 H23A 121.6 . .
C22 C23 H23A 121.6 . .
C25 C24 C23 124.6(15) . .
C25 C24 F4 117.7(14) . .
C23 C24 F4 117.7(15) . .
C24 C25 C26 119.6(15) . .
C24 C25 H25A 120.2 . .
C26 C25 H25A 120.2 . .
C25 C26 C21 119.0(15) . .
C25 C26 H26A 120.5 . .
C21 C26 H26A 120.5 . .
C28 C27 C32 117.5(16) . .
C28 C27 Si2 121.1(12) . .
C32 C27 Si2 121.3(14) . .
C27 C28 C29 121.8(14) . .
C27 C28 H28A 119.1 . .
C29 C28 H28A 119.1 . .
C30 C29 C28 116.1(17) . .
C30 C29 H29A 121.9 . .
C28 C29 H29A 121.9 . .
C31 C30 C29 125.1(18) . .
C31 C30 F3 119.4(15) . .
C29 C30 F3 115.5(17) . .
C32 C31 C30 117.2(16) . .
C32 C31 H31A 121.4 . .
C30 C31 H31A 121.4 . .
C31 C32 C27 122.2(17) . .
C31 C32 H32A 118.9 . .
C27 C32 H32A 118.9 . .
N8 C33 N7 112.0(13) . .
N8 C33 H33A 124.0 . .
N7 C33 H33A 124.0 . .
N7 C34 N9 112.1(12) . .
N7 C34 H34A 123.9 . .
N9 C34 H34A 123.9 . .
N9 C35 Si3 114.8(9) . .
N9 C35 H35A 108.6 . .
Si3 C35 H35A 108.6 . .
N9 C35 H35B 108.6 . .
Si3 C35 H35B 108.6 . .
H35A C35 H35B 107.5 . .
Si3 C36 H36A 109.5 . .
Si3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C42 116.0(14) . .
C38 C37 Si3 122.6(11) . .
C42 C37 Si3 121.2(10) . .
C39 C38 C37 121.0(13) . .
C39 C38 H38A 119.5 . .
C37 C38 H38A 119.5 . .
C40 C39 C38 119.9(14) . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C39 C40 F5 119.3(13) . .
C39 C40 C41 121.5(15) . .
F5 C40 C41 119.2(14) . .
C42 C41 C40 118.5(14) . .
C42 C41 H41A 120.8 . .
C40 C41 H41A 120.8 . .
C41 C42 C37 123.1(14) . .
C41 C42 H42A 118.5 . .
C37 C42 H42A 118.5 . .
C48 C43 C44 118.1(12) . .
C48 C43 Si3 121.0(10) . .
C44 C43 Si3 120.8(10) . .
C45 C44 C43 120.6(13) . .
C45 C44 H44A 119.7 . .
C43 C44 H44A 119.7 . .
C46 C45 C44 117.1(13) . .
C46 C45 H45A 121.5 . .
C44 C45 H45A 121.5 . .
C47 C46 C45 126.0(13) . .
C47 C46 F6 116.5(13) . .
C45 C46 F6 117.5(12) . .
C46 C47 C48 115.9(12) . .
C46 C47 H47A 122.1 . .
C48 C47 H47A 122.1 . .
C43 C48 C47 122.3(12) . .
C43 C48 H48A 118.8 . .
C47 C48 H48A 118.8 . .
N11 C49 N10 113.1(12) . .
N11 C49 H49A 123.5 . .
N10 C49 H49A 123.5 . .
N10 C50 N12 110.4(12) . .
N10 C50 H50A 124.8 . .
N12 C50 H50A 124.8 . .
N12 C51 Si4 112.9(11) . .
N12 C51 H51A 109.0 . .
Si4 C51 H51A 109.0 . .
N12 C51 H51B 109.0 . .
Si4 C51 H51B 109.0 . .
H51A C51 H51B 107.8 . .
Si4 C52 H52A 109.5 . .
Si4 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
Si4 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 C58 113.5(15) . .
C54 C53 Si4 125.7(12) . .
C58 C53 Si4 120.1(12) . .
C55 C54 C53 123.5(17) . .
C55 C54 H54A 118.2 . .
C53 C54 H54A 118.2 . .
C54 C55 C56 118.5(19) . .
C54 C55 H55A 120.8 . .
C56 C55 H55A 120.8 . .
C57 C56 F8 120.0(19) . .
C57 C56 C55 121.8(19) . .
F8 C56 C55 118(2) . .
C58 C57 C56 120(2) . .
C58 C57 H57A 120.1 . .
C56 C57 H57A 120.1 . .
C57 C58 C53 122.8(18) . .
C57 C58 H58A 118.6 . .
C53 C58 H58A 118.6 . .
C60 C59 C64 115.6(16) . .
C60 C59 Si4 123.2(13) . .
C64 C59 Si4 120.7(14) . .
C59 C60 C61 124.9(19) . .
C59 C60 H60A 117.6 . .
C61 C60 H60A 117.6 . .
C62 C61 C60 117(2) . .
C62 C61 H61A 121.7 . .
C60 C61 H61A 121.7 . .
C61 C62 F7 118(2) . .
C61 C62 C63 123.4(18) . .
F7 C62 C63 118(2) . .
C62 C63 C64 116(2) . .
C62 C63 H63A 121.8 . .
C64 C63 H63A 121.8 . .
C59 C64 C63 123(2) . .
C59 C64 H64A 118.5 . .
C63 C64 H64A 118.5 . .
N14 C65 N13 112.1(14) . .
N14 C65 H65A 123.9 . .
N13 C65 H65A 123.9 . .
N13 C66 N15 111.8(12) . .
N13 C66 H66A 124.1 . .
N15 C66 H66A 124.1 . .
N15 C67 Si5 111.2(10) . .
N15 C67 H67A 109.4 . .
Si5 C67 H67A 109.4 . .
N15 C67 H67B 109.4 . .
Si5 C67 H67B 109.4 . .
H67A C67 H67B 108.0 . .
Si5 C68 H68A 109.5 . .
Si5 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
Si5 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 C74 118.9(15) . .
C70 C69 Si5 122.8(12) . .
C74 C69 Si5 118.2(11) . .
C69 C70 C71 123.1(15) . .
C69 C70 H70A 118.4 . .
C71 C70 H70A 118.4 . .
C72 C71 C70 114.1(15) . .
C72 C71 H71A 123.0 . .
C70 C71 H71A 123.0 . .
C71 C72 C73 127.8(16) . .
C71 C72 F10 118.0(15) . .
C73 C72 F10 114.1(14) . .
C72 C73 C74 114.7(14) . .
C72 C73 H73A 122.6 . .
C74 C73 H73A 122.6 . .
C69 C74 C73 121.3(14) . .
C69 C74 H74A 119.4 . .
C73 C74 H74A 119.4 . .
C80 C75 C76 112.5(15) . .
C80 C75 Si5 123.2(13) . .
C76 C75 Si5 124.2(12) . .
C77 C76 C75 123.8(17) . .
C77 C76 H76A 118.1 . .
C75 C76 H76A 118.1 . .
C78 C77 C76 117.1(17) . .
C78 C77 H77A 121.4 . .
C76 C77 H77A 121.4 . .
C79 C78 F9 120.8(18) . .
C79 C78 C77 122.7(17) . .
F9 C78 C77 116.4(17) . .
C78 C79 C80 119.7(18) . .
C78 C79 H79A 120.2 . .
C80 C79 H79A 120.2 . .
C79 C80 C75 124.0(17) . .
C79 C80 H80A 118.0 . .
C75 C80 H80A 118.0 . .
N16 C81 N17 113.9(14) . .
N16 C81 H81A 123.0 . .
N17 C81 H81A 123.0 . .
N16 C82 N18 113.6(13) . .
N16 C82 H82A 123.2 . .
N18 C82 H82A 123.2 . .
N18 C83 Si6 115.2(11) . .
N18 C83 H83A 108.5 . .
Si6 C83 H83A 108.5 . .
N18 C83 H83B 108.5 . .
Si6 C83 H83B 108.5 . .
H83A C83 H83B 107.5 . .
Si6 C84 H84A 109.5 . .
Si6 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
Si6 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C90 C85 C86 114.9(18) . .
C90 C85 Si6 121.6(14) . .
C86 C85 Si6 123.3(16) . .
C85 C86 C87 122(2) . .
C85 C86 H86A 119.2 . .
C87 C86 H86A 119.2 . .
C86 C87 C88 117(2) . .
C86 C87 H87A 121.5 . .
C88 C87 H87A 121.5 . .
C89 C88 F11 126(3) . .
C89 C88 C87 123(2) . .
F11 C88 C87 111(2) . .
C88 C89 C90 117(3) . .
C88 C89 H89A 121.6 . .
C90 C89 H89A 121.6 . .
C85 C90 C89 127(2) . .
C85 C90 H90A 116.6 . .
C89 C90 H90A 116.6 . .
C96 C91 C92 115.0(16) . .
C96 C91 Si6 122.5(13) . .
C92 C91 Si6 122.5(15) . .
C93 C92 C91 120.6(17) . .
C93 C92 H92A 119.7 . .
C91 C92 H92A 119.7 . .
C94 C93 C92 120.9(16) . .
C94 C93 H93A 119.6 . .
C92 C93 H93A 119.6 . .
F12 C94 C93 117.8(19) . .
F12 C94 C95 122(2) . .
C93 C94 C95 120.0(19) . .
C94 C95 C96 118.9(19) . .
C94 C95 H95A 120.6 . .
C96 C95 H95A 120.6 . .
C95 C96 C91 124.6(17) . .
C95 C96 H96A 117.7 . .
C91 C96 H96A 117.7 . .
N20 C97 N19 113.2(13) . .
N20 C97 H97A 123.4 . .
N19 C97 H97A 123.4 . .
N19 C98 N21 110.6(14) . .
N19 C98 H98A 124.7 . .
N21 C98 H98A 124.7 . .
N21 C99 Si7 113.9(9) . .
N21 C99 H99A 108.8 . .
Si7 C99 H99A 108.8 . .
N21 C99 H99B 108.8 . .
Si7 C99 H99B 108.8 . .
H99A C99 H99B 107.7 . .
Si7 C100 H10B 109.5 . .
Si7 C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
Si7 C100 H10D 109.5 . .
H10B C100 H10D 109.5 . .
H10C C100 H10D 109.5 . .
C106 C101 C102 115.0(14) . .
C106 C101 Si7 121.0(12) . .
C102 C101 Si7 123.9(11) . .
C103 C102 C101 124.1(15) . .
C103 C102 H10E 117.9 . .
C101 C102 H10E 117.9 . .
C102 C103 C104 118.0(17) . .
C102 C103 H10F 121.0 . .
C104 C103 H10F 121.0 . .
F14 C104 C105 117.7(16) . .
F14 C104 C103 120.7(18) . .
C105 C104 C103 121.5(16) . .
C104 C105 C106 120.1(16) . .
C104 C105 H10G 119.9 . .
C106 C105 H10G 119.9 . .
C105 C106 C101 121.2(16) . .
C105 C106 H10H 119.4 . .
C101 C106 H10H 119.4 . .
C108 C107 C112 118.9(14) . .
C108 C107 Si7 121.6(12) . .
C112 C107 Si7 119.5(11) . .
C107 C108 C109 124.5(15) . .
C107 C108 H10I 117.7 . .
C109 C108 H10I 117.7 . .
C110 C109 C108 114.0(15) . .
C110 C109 H10J 123.0 . .
C108 C109 H10J 123.0 . .
C111 C110 C109 124.5(15) . .
C111 C110 F13 117.7(14) . .
C109 C110 F13 117.8(15) . .
C110 C111 C112 120.3(14) . .
C110 C111 H11A 119.9 . .
C112 C111 H11A 119.9 . .
C111 C112 C107 117.6(15) . .
C111 C112 H11B 121.2 . .
C107 C112 H11B 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C11 1.835(17) .
Si1 C5 1.841(15) .
Si1 C4 1.856(14) .
Si1 C3 1.916(14) .
Si2 C20 1.838(16) .
Si2 C27 1.864(18) .
Si2 C21 1.866(15) .
Si2 C19 1.895(15) .
Si3 C36 1.863(13) .
Si3 C37 1.868(15) .
Si3 C43 1.868(14) .
Si3 C35 1.872(14) .
Si4 C53 1.836(15) .
Si4 C59 1.870(15) .
Si4 C52 1.876(16) .
Si4 C51 1.889(16) .
Si5 C75 1.812(17) .
Si5 C68 1.853(14) .
Si5 C67 1.879(17) .
Si5 C69 1.884(15) .
Si6 C91 1.833(16) .
Si6 C84 1.849(15) .
Si6 C85 1.871(18) .
Si6 C83 1.891(16) .
Si7 C100 1.816(15) .
Si7 C101 1.841(15) .
Si7 C107 1.883(14) .
Si7 C99 1.888(14) .
Si8 O1 1.601(9) .
Si8 O28 1.616(10) .
Si8 O9 1.617(9) .
Si8 O27 1.629(8) .
Mo1 O39 1.667(8) .
Mo1 O11 1.779(9) .
Mo1 O17 1.807(9) .
Mo1 O29 2.014(9) .
Mo1 O34 2.018(8) .
Mo1 O27 2.362(8) .
Mo2 O38 1.684(9) .
Mo2 O20 1.775(9) .
Mo2 O33 1.826(9) .
Mo2 O26 2.003(8) .
Mo2 O40 2.024(8) .
Mo2 O28 2.306(9) .
Mo3 O13 1.704(9) .
Mo3 O18 1.801(8) .
Mo3 O16 1.821(9) .
Mo3 O2 1.982(9) .
Mo3 O17 2.066(8) .
Mo3 O27 2.279(8) .
Mo4 O35 1.679(8) .
Mo4 O7 1.806(9) .
Mo4 O4 1.857(10) .
Mo4 O10 2.001(10) .
Mo4 O8 2.020(8) .
Mo4 O1 2.313(8) .
Mo5 O25 1.660(10) .
Mo5 O5 1.811(9) .
Mo5 O14 1.818(9) .
Mo5 O18 2.014(8) .
Mo5 O15 2.020(9) .
Mo5 O9 2.330(9) .
Mo6 O6 1.656(10) .
Mo6 O2 1.823(9) .
Mo6 O3 1.836(9) .
Mo6 O4 1.963(8) .
Mo6 O5 2.018(9) .
Mo6 O1 2.351(10) .
Mo7 O32 1.668(8) .
Mo7 O29 1.793(8) .
Mo7 O40 1.829(8) .
Mo7 O12 1.985(8) .
Mo7 O31 2.003(8) .
Mo7 O28 2.311(9) .
Mo8 O30 1.685(8) .
Mo8 O12 1.812(9) .
Mo8 O8 1.832(8) .
Mo8 O3 2.012(9) .
Mo8 O11 2.052(8) .
Mo8 O1 2.376(8) .
Mo9 O37 1.653(8) .
Mo9 O26 1.817(9) .
Mo9 O34 1.834(8) .
Mo9 O19 2.016(8) .
Mo9 O16 2.022(9) .
Mo9 O27 2.353(9) .
Mo10 O36 1.659(9) .
Mo10 O10 1.808(9) .
Mo10 O31 1.837(9) .
Mo10 O33 2.018(9) .
Mo10 O21 2.023(9) .
Mo10 O28 2.383(8) .
Mo11 O24 1.687(8) .
Mo11 O19 1.820(8) .
Mo11 O15 1.831(10) .
Mo11 O22 2.039(9) .
Mo11 O20 2.050(10) .
Mo11 O9 2.365(8) .
Mo12 O23 1.673(8) .
Mo12 O21 1.801(10) .
Mo12 O22 1.806(9) .
Mo12 O7 2.025(9) .
Mo12 O14 2.032(10) .
Mo12 O9 2.323(8) .
Ni1 N1 2.001(10) .
Ni1 N10 2.003(11) .
Ni1 N4 2.007(11) .
Ni1 N7 2.011(11) .
Ni1 O32 2.307(9) .
Ni2 N16 1.971(12) 3_655
Ni2 N16 1.971(12) .
Ni2 N13 2.073(12) .
Ni2 N13 2.073(12) 3_655
Ni2 O35 2.366(9) 3_655
Ni2 O35 2.366(9) .
Ni3 N19 1.950(11) .
Ni3 N19 1.950(11) 3
Ni3 O38 2.068(9) .
Ni3 O38 2.068(9) 3
Ni3 O1W 2.254(10) 3
Ni3 O1W 2.254(10) .
F1 C14 1.39(2) .
F2 C8 1.345(17) .
F3 C30 1.400(19) .
F4 C24 1.382(16) .
F5 C40 1.350(17) .
F6 C46 1.386(15) .
F7 C62 1.359(19) .
F8 C56 1.38(2) .
F9 C78 1.374(18) .
F10 C72 1.372(17) .
F11 C88 1.37(2) .
F12 C94 1.33(2) .
F13 C110 1.382(17) .
F14 C104 1.349(17) .
N1 C2 1.346(16) .
N1 C1 1.349(16) .
N2 C1 1.313(17) .
N2 N3 1.342(15) .
N3 C2 1.329(15) .
N3 C3 1.443(17) .
N4 C17 1.306(18) .
N4 C18 1.367(19) .
N5 C18 1.319(17) .
N5 N6 1.348(18) .
N6 C17 1.341(17) .
N6 C19 1.472(17) .
N7 C34 1.301(17) .
N7 C33 1.374(16) .
N8 N9 1.331(14) .
N8 C33 1.334(18) .
N9 C34 1.326(16) .
N9 C35 1.474(17) .
N10 C50 1.299(16) .
N10 C49 1.346(15) .
N11 C49 1.337(16) .
N11 N12 1.369(15) .
N12 C50 1.331(16) .
N12 C51 1.437(17) .
N13 C66 1.297(15) .
N13 C65 1.398(19) .
N14 C65 1.294(19) .
N14 N15 1.306(16) .
N15 C66 1.319(17) .
N15 C67 1.496(17) .
N16 C82 1.281(18) .
N16 C81 1.324(19) .
N17 C81 1.36(2) .
N17 N18 1.371(16) .
N18 C82 1.322(19) .
N18 C83 1.461(19) .
N19 C98 1.309(17) .
N19 C97 1.401(17) .
N20 C97 1.341(17) .
N20 N21 1.345(17) .
N21 C98 1.331(16) .
N21 C99 1.463(17) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C10 1.392(19) .
C5 C6 1.408(19) .
C6 C7 1.370(19) .
C6 H6A 0.9300 .
C7 C8 1.40(2) .
C7 H7A 0.9300 .
C8 C9 1.37(2) .
C9 C10 1.35(2) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.36(2) .
C11 C16 1.39(2) .
C12 C13 1.42(2) .
C12 H12A 0.9300 .
C13 C14 1.31(2) .
C13 H13A 0.9300 .
C14 C15 1.35(3) .
C15 C16 1.41(3) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.40(2) .
C21 C26 1.405(19) .
C22 C23 1.39(2) .
C22 H22A 0.9300 .
C23 C24 1.37(2) .
C23 H23A 0.9300 .
C24 C25 1.33(2) .
C25 C26 1.40(2) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C28 1.35(2) .
C27 C32 1.442(19) .
C28 C29 1.42(2) .
C28 H28A 0.9300 .
C29 C30 1.37(2) .
C29 H29A 0.9300 .
C30 C31 1.36(2) .
C31 C32 1.34(2) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.395(18) .
C37 C42 1.409(19) .
C38 C39 1.360(19) .
C38 H38A 0.9300 .
C39 C40 1.34(2) .
C39 H39A 0.9300 .
C40 C41 1.38(2) .
C41 C42 1.32(2) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 C48 1.376(17) .
C43 C44 1.422(17) .
C44 C45 1.392(18) .
C44 H44A 0.9300 .
C45 C46 1.368(19) .
C45 H45A 0.9300 .
C46 C47 1.354(18) .
C47 C48 1.411(18) .
C47 H47A 0.9300 .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.42(2) .
C53 C58 1.44(2) .
C54 C55 1.33(2) .
C54 H54A 0.9300 .
C55 C56 1.39(3) .
C55 H55A 0.9300 .
C56 C57 1.35(3) .
C57 C58 1.33(2) .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 C60 1.36(2) .
C59 C64 1.38(2) .
C60 C61 1.38(2) .
C60 H60A 0.9300 .
C61 C62 1.35(3) .
C61 H61A 0.9300 .
C62 C63 1.39(3) .
C63 C64 1.39(2) .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
C65 H65A 0.9300 .
C66 H66A 0.9300 .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 C70 1.34(2) .
C69 C74 1.386(19) .
C70 C71 1.42(2) .
C70 H70A 0.9300 .
C71 C72 1.35(2) .
C71 H71A 0.9300 .
C72 C73 1.36(2) .
C73 C74 1.413(19) .
C73 H73A 0.9300 .
C74 H74A 0.9300 .
C75 C80 1.41(2) .
C75 C76 1.42(2) .
C76 C77 1.40(2) .
C76 H76A 0.9300 .
C77 C78 1.38(2) .
C77 H77A 0.9300 .
C78 C79 1.31(2) .
C79 C80 1.37(2) .
C79 H79A 0.9300 .
C80 H80A 0.9300 .
C81 H81A 0.9300 .
C82 H82A 0.9300 .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 C90 1.36(3) .
C85 C86 1.38(2) .
C86 C87 1.40(3) .
C86 H86A 0.9300 .
C87 C88 1.42(3) .
C87 H87A 0.9300 .
C88 C89 1.30(3) .
C89 C90 1.36(3) .
C89 H89A 0.9300 .
C90 H90A 0.9300 .
C91 C96 1.40(2) .
C91 C92 1.41(2) .
C92 C93 1.41(2) .
C92 H92A 0.9300 .
C93 C94 1.37(2) .
C93 H93A 0.9300 .
C94 C95 1.37(2) .
C95 C96 1.38(2) .
C95 H95A 0.9300 .
C96 H96A 0.9300 .
C97 H97A 0.9300 .
C98 H98A 0.9300 .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
C100 H10D 0.9600 .
C101 C106 1.397(19) .
C101 C102 1.40(2) .
C102 C103 1.36(2) .
C102 H10E 0.9300 .
C103 C104 1.36(2) .
C103 H10F 0.9300 .
C104 C105 1.36(2) .
C105 C106 1.38(2) .
C105 H10G 0.9300 .
C106 H10H 0.9300 .
C107 C108 1.34(2) .
C107 C112 1.42(2) .
C108 C109 1.40(2) .
C108 H10I 0.9300 .
C109 C110 1.36(2) .
C109 H10J 0.9300 .
C110 C111 1.35(2) .
C111 C112 1.37(2) .
C111 H11A 0.9300 .
C112 H11B 0.9300 .
