#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:22:05 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229323 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/65/7046596.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_7046596
loop_
_publ_author_name
'An, Haiyan'
'Zhang, Yumeng'
'Hou, Yujiao'
'Hu, Tao'
'Yang, Wei'
'Chang, Shenzhen'
'Zhang, Jianjun'
_publ_section_title
;
 Hybrid dimers based on metal-substituted Keggin polyoxometalates (metal =
 Ti, Ln) for cyanosilylation catalysis.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9079
_journal_page_last               9089
_journal_paper_doi               10.1039/c8dt00389k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C24 H60 Ce2 K N4 O68 P Ti2 W10'
_chemical_formula_weight         3777.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-06-07 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.3600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8889(3)
_cell_length_b                   30.2502(5)
_cell_length_c                   15.2713(4)
_cell_measurement_reflns_used    14132
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.275
_cell_volume                     7351.8(3)
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14132
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.192
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.413
_exptl_crystal_description       block
_exptl_crystal_F_000             6838
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.211
_refine_diff_density_min         -4.338
_refine_diff_density_rms         0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0768P)²+414.7732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5408
_reflns_number_total             6159
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00389k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7046596--7046601.cif.'
_cod_database_code               7046596
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.08407(3) 0.26139(2) 0.94599(5) 0.01150(15) Uani 1 1 d . . . . .
W2 W 0.14089(3) 0.26063(2) 1.21812(5) 0.01221(16) Uani 1 1 d . . . . .
W3 W 0.21484(3) 0.17884(2) 1.15346(5) 0.01113(16) Uani 1 1 d . . . . .
W4 W -0.05546(3) 0.17299(2) 0.71872(5) 0.01066(15) Uani 1 1 d . . . . .
W5 W 0.07399(4) 0.09243(2) 0.92882(6) 0.00861(17) Uani 0.75 1 d . . P A 1
Ti1 Ti 0.07399(4) 0.09243(2) 0.92882(6) 0.00861(17) Uani 0.25 1 d . . P A 2
W6 W -0.12817(8) 0.09353(4) 0.78467(11) 0.0107(3) Uani 0.25 1 d . U P A 3
Ti2 Ti -0.12817(8) 0.09353(4) 0.78467(11) 0.0107(3) Uani 0.75 1 d . U P A 4
Ce1 Ce -0.31341(7) 0.0000 0.61584(10) 0.0156(3) Uani 1 2 d S T P A .
Ce2 Ce 0.21813(8) 0.0000 0.92157(12) 0.0254(3) Uani 1 2 d S T P A .
P1 P 0.0000 0.17621(16) 1.0000 0.0075(10) Uani 1 2 d S T P A .
K1 K -0.1001(4) 0.0000 0.6557(6) 0.0421(14) Uani 1 2 d S T P . .
O1 O -0.0196(5) 0.1472(3) 0.9017(7) 0.0100(18) Uani 1 1 d . U . . .
O2 O 0.0757(5) 0.2064(3) 1.0537(8) 0.015(2) Uani 1 1 d . . . . .
O3 O -0.0268(5) 0.2756(3) 0.8724(7) 0.0111(19) Uani 1 1 d . U . . .
O4 O -0.2025(6) 0.0551(3) 0.6872(8) 0.016(2) Uani 1 1 d . . . . .
O5 O 0.0309(5) 0.2160(3) 0.8274(7) 0.0104(19) Uani 1 1 d . . . . .
O6 O 0.1974(6) 0.2990(3) 1.3282(9) 0.021(2) Uani 1 1 d . . . . .
O7 O -0.1271(5) 0.2168(3) 0.7101(8) 0.015(2) Uani 1 1 d . . . . .
O8 O -0.0313(6) 0.0662(3) 0.8297(8) 0.015(2) Uani 1 1 d . U . . .
O9 O 0.1054(6) 0.3002(3) 0.8888(9) 0.021(2) Uani 1 1 d . . . . .
O10 O 0.2279(6) 0.2273(3) 1.2502(8) 0.016(2) Uani 1 1 d . . . . .
O11 O 0.1297(6) 0.0548(4) 0.9234(9) 0.020(2) Uani 1 1 d . . . . .
O12 O 0.0264(5) 0.1297(3) 0.7853(8) 0.013(2) Uani 1 1 d . . . . .
O13 O 0.1009(6) 0.0779(3) 1.0697(9) 0.017(2) Uani 1 1 d . . . . .
O14 O 0.1568(6) 0.1409(3) 1.0210(8) 0.017(2) Uani 1 1 d . . . . .
O15 O -0.1366(5) 0.1308(3) 0.6679(8) 0.015(2) Uani 1 1 d . . . . .
O16 O 0.3177(5) 0.1718(3) 1.2267(8) 0.015(2) Uani 1 1 d . . . . .
O17 O 0.1274(6) 0.2887(3) 1.0915(8) 0.015(2) Uani 1 1 d . . . . .
O18 O 0.2006(5) 0.1388(3) 1.2305(8) 0.017(2) Uani 1 1 d . . . . .
O19 O 0.1853(6) 0.2271(3) 1.0414(8) 0.014(2) Uani 1 1 d . . . . .
O20 O -0.0796(6) 0.1844(3) 0.5891(8) 0.017(2) Uani 1 1 d . . . . .
O21 O -0.4091(6) 0.0537(4) 0.4518(10) 0.028(3) Uani 1 1 d . . . . .
O22 O -0.5328(8) 0.0815(4) 0.3632(16) 0.064(5) Uani 1 1 d . . . . .
O23 O 0.2135(7) -0.0614(4) 0.8212(11) 0.036(3) Uani 1 1 d . . . . .
O24 O 0.1659(9) -0.0794(5) 0.6420(13) 0.050(4) Uani 1 1 d . . . . .
C1 C -0.4576(9) 0.0849(5) 0.4151(14) 0.021(3) Uani 1 1 d . . . . .
C2 C -0.4246(9) 0.1290(6) 0.4316(14) 0.024(3) Uani 1 1 d . U . . .
C3 C -0.3384(9) 0.1361(6) 0.5017(14) 0.026(4) Uani 1 1 d . . . . .
H3A H -0.3022 0.1120 0.5348 0.031 Uiso 1 1 calc R U . . .
C4 C -0.3544(9) 0.2130(5) 0.4776(12) 0.020(3) Uani 1 1 d . . . . .
H4A H -0.3306 0.2408 0.4924 0.024 Uiso 1 1 calc R U . . .
C5 C -0.4397(9) 0.2089(6) 0.4092(14) 0.027(4) Uani 1 1 d . . . . .
H5A H -0.4737 0.2339 0.3779 0.032 Uiso 1 1 calc R U . . .
C6 C -0.4746(10) 0.1670(5) 0.3874(15) 0.027(4) Uani 1 1 d . U . . .
H6A H -0.5317 0.1643 0.3429 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1856(11) -0.0894(6) 0.7359(16) 0.036(4) Uani 1 1 d . . . . .
C8 C 0.1777(10) -0.1367(5) 0.7557(14) 0.025(3) Uani 1 1 d . . . . .
C9 C 0.1975(9) -0.1491(5) 0.8597(13) 0.020(3) Uani 1 1 d . . . . .
H9A H 0.2197 -0.1288 0.9211 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1529(9) -0.2219(6) 0.7843(14) 0.024(3) Uani 1 1 d . . . . .
H10A H 0.1442 -0.2506 0.7956 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1345(10) -0.2113(6) 0.6826(15) 0.033(4) Uani 1 1 d . . . . .
H11A H 0.1138 -0.2323 0.6234 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1476(11) -0.1682(6) 0.6696(16) 0.034(4) Uani 1 1 d . . . . .
H12A H 0.1357 -0.1602 0.6004 0.041 Uiso 1 1 calc R U . . .
N1 N -0.3072(8) 0.1771(4) 0.5218(12) 0.026(3) Uani 1 1 d . . . . .
H1A H -0.2541 0.1800 0.5653 0.031 Uiso 1 1 calc R U . . .
N2 N 0.1837(7) -0.1911(4) 0.8696(11) 0.021(3) Uani 1 1 d . . . . .
H2A H 0.1951 -0.1988 0.9337 0.025 Uiso 1 1 calc R U . . .
O2W O -0.3190(7) -0.0726(4) 0.7065(11) 0.030(3) Uani 1 1 d . . . . .
H2WA H -0.3525 -0.0962 0.6562 0.036 Uiso 1 1 d R U . A .
H2WB H -0.2876 -0.0745 0.7886 0.036 Uiso 1 1 d R U . . .
O3W O -0.4181(9) 0.0000 0.6335(16) 0.029(4) Uani 1 2 d S T P . .
H3WA H -0.4658 -0.0176 0.5825 0.034 Uiso 0.5 1 d R U P A .
H3WB H -0.4095 0.0176 0.6911 0.034 Uiso 0.5 1 d R U P . .
O1W O -0.2821(8) 0.0000 0.4854(11) 0.014(3) Uani 1 2 d S TU P . .
O4W O -0.2058(9) 0.0000 0.8469(13) 0.023(3) Uani 1 2 d S T P . .
H4WA H -0.1958 -0.0258 0.8883 0.028 Uiso 0.5 1 d R U P A .
H4WB H -0.1768 0.0258 0.8893 0.028 Uiso 0.5 1 d R U P . .
O6W O 0.3546(10) 0.0000 0.9818(16) 0.041(5) Uani 1 2 d S T P . .
H6WA H 0.3571 0.0000 0.9234 0.050 Uiso 1 2 d R U P A .
H6WB H 0.4039 0.0000 1.0630 0.050 Uiso 1 2 d R U P . .
O7W O 0.3101(8) 0.0520(5) 1.0924(12) 0.051(4) Uani 1 1 d . . . . .
H7WA H 0.2917 0.0806 1.0861 0.061 Uiso 1 1 d R U . A .
H7WB H 0.3631 0.0430 1.1630 0.061 Uiso 1 1 d R U . . .
OW1 O -0.1913(16) 0.0000 0.399(2) 0.073(7) Uani 1 2 d S TU P . .
OW2 O 0.2540(13) 0.4181(5) 0.4425(18) 0.077(6) Uani 1 1 d . . . . .
OW3 O 0.4161(13) 0.1060(6) 0.111(2) 0.098(7) Uani 1 1 d . . . . .
OW4 O 0.0198(13) 0.0714(7) 0.3951(17) 0.091(6) Uani 1 1 d . U . . .
OW5 O 0.0202(15) 0.5000 0.212(2) 0.075(7) Uani 1 2 d S T P . .
OW6 O 0.5840(19) 0.0853(10) 0.229(3) 0.155(11) Uiso 1 1 d . . . . .
OW7 O 0.619(2) 0.1133(12) 0.106(3) 0.071(9) Uiso 0.5 1 d . . P . .
O5W O 0.0932(16) 0.0000 0.740(3) 0.073(7) Uani 1 2 d S TU P . .
H5WA H 0.0785 0.0218 0.6855 0.087 Uiso 0.5 1 d R U P A .
H5WB H 0.0546 -0.0218 0.7173 0.087 Uiso 0.5 1 d R 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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 W1 O3 103.2(4) . .
O9 W1 O5 102.2(4) . .
O3 W1 O5 84.4(4) . .
O9 W1 O17 101.9(4) . .
O3 W1 O17 90.1(4) . .
O5 W1 O17 155.9(4) . .
O9 W1 O19 100.4(4) . .
O3 W1 O19 156.2(4) . .
O5 W1 O19 88.0(4) . .
O17 W1 O19 87.6(4) . .
O9 W1 O2 171.6(4) . .
O3 W1 O2 84.1(3) . .
O5 W1 O2 82.5(3) . .
O17 W1 O2 73.5(4) . .
O19 W1 O2 72.5(3) . .
O6 W2 O7 102.0(4) . 2_557
O6 W2 O10 100.9(4) . .
O7 W2 O10 90.5(4) 2_557 .
O6 W2 O3 105.0(4) . 2_557
O7 W2 O3 86.3(4) 2_557 2_557
O10 W2 O3 154.1(4) . 2_557
O6 W2 O17 101.4(4) . .
O7 W2 O17 156.7(4) 2_557 .
O10 W2 O17 86.0(4) . .
O3 W2 O17 86.9(4) 2_557 .
O6 W2 O2 170.1(4) . .
O7 W2 O2 84.9(4) 2_557 .
O10 W2 O2 71.8(3) . .
O3 W2 O2 82.3(3) 2_557 .
O17 W2 O2 72.1(4) . .
O16 W3 O18 102.9(4) . .
O16 W3 O14 104.1(4) . .
O18 W3 O14 90.0(4) . .
O16 W3 O10 98.9(4) . .
O18 W3 O10 90.6(4) . .
O14 W3 O10 156.2(4) . .
O16 W3 O19 99.1(4) . .
O18 W3 O19 157.9(4) . .
O14 W3 O19 86.6(4) . .
O10 W3 O19 83.9(4) . .
O16 W3 O2 167.1(4) . .
O18 W3 O2 86.4(4) . .
O14 W3 O2 84.4(4) . .
O10 W3 O2 71.8(3) . .
O19 W3 O2 71.5(3) . .
O20 W4 O12 101.1(4) . .
O20 W4 O15 102.0(4) . .
O12 W4 O15 91.8(4) . .
O20 W4 O5 101.7(4) . .
O12 W4 O5 89.9(4) . .
O15 W4 O5 155.4(4) . .
O20 W4 O7 100.8(4) . .
O12 W4 O7 157.8(4) . .
O15 W4 O7 86.9(4) . .
O5 W4 O7 82.5(4) . .
O20 W4 O1 173.1(4) . .
O12 W4 O1 73.7(3) . .
O15 W4 O1 74.1(3) . .
O5 W4 O1 82.9(3) . .
O7 W4 O1 84.7(3) . .
O11 W5 O13 103.3(4) . .
O11 W5 O8 101.8(4) . .
O13 W5 O8 94.2(4) . .
O11 W5 O14 101.1(4) . .
O13 W5 O14 86.7(4) . .
O8 W5 O14 156.2(4) . .
O11 W5 O12 100.0(4) . .
O13 W5 O12 156.2(4) . .
O8 W5 O12 85.8(4) . .
O14 W5 O12 84.0(4) . .
O11 W5 O1 170.8(4) . .
O13 W5 O1 85.3(3) . .
O8 W5 O1 73.9(4) . .
O14 W5 O1 82.5(3) . .
O12 W5 O1 71.8(3) . .
O4 W6 O8 100.3(4) . .
O4 W6 O13 101.3(4) . 2_557
O8 W6 O13 95.2(4) . 2_557
O4 W6 O18 99.4(4) . 2_557
O8 W6 O18 160.1(4) . 2_557
O13 W6 O18 83.9(4) 2_557 2_557
O4 W6 O15 99.0(4) . .
O8 W6 O15 88.0(4) . .
O13 W6 O15 158.5(4) 2_557 .
O18 W6 O15 85.9(4) 2_557 .
O4 W6 O1 171.0(4) . .
O8 W6 O1 74.6(4) . .
O13 W6 O1 86.7(4) 2_557 .
O18 W6 O1 85.5(3) 2_557 .
O15 W6 O1 73.7(3) . .
O21 Ce1 O21 82.3(5) . 6
O21 Ce1 O3W 84.7(4) . .
O21 Ce1 O3W 84.7(4) 6 .
O21 Ce1 O4 140.9(3) . 6
O21 Ce1 O4 84.1(3) 6 6
O3W Ce1 O4 130.2(3) . 6
O21 Ce1 O4 84.1(3) . .
O21 Ce1 O4 140.9(3) 6 .
O3W Ce1 O4 130.2(3) . .
O4 Ce1 O4 83.8(4) 6 .
O21 Ce1 O1W 72.5(3) . .
O21 Ce1 O1W 72.5(3) 6 .
O3W Ce1 O1W 149.3(5) . .
O4 Ce1 O1W 68.5(3) 6 .
O4 Ce1 O1W 68.5(3) . .
O21 Ce1 O4W 137.2(3) . .
O21 Ce1 O4W 137.2(3) 6 .
O3W Ce1 O4W 84.0(5) . .
O4 Ce1 O4W 72.6(3) 6 .
O4 Ce1 O4W 72.6(3) . .
O1W Ce1 O4W 126.7(4) . .
O21 Ce1 O2W 70.9(4) . 6
O21 Ce1 O2W 140.0(3) 6 6
O3W Ce1 O2W 64.2(3) . 6
O4 Ce1 O2W 135.0(3) 6 6
O4 Ce1 O2W 66.3(3) . 6
O1W Ce1 O2W 123.5(2) . 6
O4W Ce1 O2W 67.0(3) . 6
O21 Ce1 O2W 140.0(3) . .
O21 Ce1 O2W 70.9(4) 6 .
O3W Ce1 O2W 64.2(3) . .
O4 Ce1 O2W 66.3(3) 6 .
O4 Ce1 O2W 135.0(3) . .
O1W Ce1 O2W 123.5(2) . .
O4W Ce1 O2W 67.0(3) . .
O2W Ce1 O2W 112.3(5) 6 .
O5W Ce2 O23 73.6(4) . 6
O5W Ce2 O23 73.6(4) . .
O23 Ce2 O23 103.5(6) 6 .
O5W Ce2 O6W 128.3(6) . .
O23 Ce2 O6W 75.0(4) 6 .
O23 Ce2 O6W 75.0(4) . .
O5W Ce2 O7W 138.0(4) . 6
O23 Ce2 O7W 145.5(4) 6 6
O23 Ce2 O7W 80.0(5) . 6
O6W Ce2 O7W 72.8(4) . 6
O5W Ce2 O7W 138.0(4) . .
O23 Ce2 O7W 80.0(5) 6 .
O23 Ce2 O7W 145.5(4) . .
O6W Ce2 O7W 72.8(4) . .
O7W Ce2 O7W 79.0(7) 6 .
O5W Ce2 O11 73.5(4) . 6
O23 Ce2 O11 144.9(4) 6 6
O23 Ce2 O11 78.6(3) . 6
O6W Ce2 O11 137.0(3) . 6
O7W Ce2 O11 69.6(4) 6 6
O7W Ce2 O11 118.3(4) . 6
O5W Ce2 O11 73.5(4) . .
O23 Ce2 O11 78.6(3) 6 .
O23 Ce2 O11 144.9(4) . .
O6W Ce2 O11 137.0(3) . .
O7W Ce2 O11 118.3(4) 6 .
O7W Ce2 O11 69.6(4) . .
O11 Ce2 O11 80.6(4) 6 .
O1 P1 O1 109.6(7) 2_557 .
O1 P1 O2 109.7(4) 2_557 2_557
O1 P1 O2 110.1(5) . 2_557
O1 P1 O2 110.1(5) 2_557 .
O1 P1 O2 109.7(5) . .
O2 P1 O2 107.6(8) 2_557 .
P1 O1 W6 126.4(4) . .
P1 O1 W5 126.0(5) . .
P1 O1 W4 126.2(5) . .
W6 O1 W4 89.3(3) . .
W5 O1 W4 89.1(3) . .
P1 O2 W3 123.8(5) . .
P1 O2 W1 126.6(5) . .
W3 O2 W1 90.9(3) . .
P1 O2 W2 126.3(5) . .
W3 O2 W2 89.4(3) . .
W1 O2 W2 88.5(3) . .
W1 O3 W2 152.2(6) . 2_557
W6 O4 Ce1 154.0(5) . .
W1 O5 W4 154.6(5) . .
W2 O7 W4 150.5(5) 2_557 .
W2 O10 W3 127.0(5) . .
W5 O11 Ce2 177.9(6) . .
W4 O12 W5 125.1(4) . .
W3 O14 W5 146.7(5) . .
W4 O15 W6 122.2(5) . .
W1 O17 W2 125.8(5) . .
W3 O18 Ti2 147.6(5) . 2_557
W3 O18 W6 147.6(5) . 2_557
W1 O19 W3 125.0(4) . .
C1 O21 Ce1 146.3(10) . .
C7 O23 Ce2 160.2(12) . .
O21 C1 O22 125.1(15) . .
O21 C1 C2 117.0(13) . .
O22 C1 C2 117.9(13) . .
C6 C2 C3 115.9(15) . .
C6 C2 C1 122.7(13) . .
C3 C2 C1 121.2(14) . .
N1 C3 C2 121.3(14) . .
N1 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
N1 C4 C5 119.1(14) . .
N1 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C4 C5 C6 119.7(15) . .
C4 C5 H5A 120.2 . .
C6 C5 H5A 120.2 . .
C5 C6 C2 120.8(14) . .
C5 C6 H6A 119.6 . .
C2 C6 H6A 119.6 . .
O24 C7 O23 123.9(18) . .
O24 C7 C8 118.6(16) . .
O23 C7 C8 117.4(14) . .
C12 C8 C9 118.7(16) . .
C12 C8 C7 121.1(15) . .
C9 C8 C7 120.2(14) . .
N2 C9 C8 118.1(14) . .
N2 C9 H9A 121.0 . .
C8 C9 H9A 121.0 . .
N2 C10 C11 120.4(16) . .
N2 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C10 C11 C12 117.6(16) . .
C10 C11 H11A 121.2 . .
C12 C11 H11A 121.2 . .
C8 C12 C11 122.0(16) . .
C8 C12 H12A 119.0 . .
C11 C12 H12A 119.0 . .
C4 N1 C3 123.1(13) . .
C4 N1 H1A 118.5 . .
C3 N1 H1A 118.5 . .
C9 N2 C10 123.3(13) . .
C9 N2 H2A 118.3 . .
C10 N2 H2A 118.3 . .
Ce1 O2W H2WA 120.0 . .
Ce1 O2W H2WB 120.0 . .
H2WA O2W H2WB 120.0 . .
Ce1 O3W H3WA 120.0 . .
Ce1 O3W H3WB 120.0 . .
H3WA O3W H3WB 120.0 . .
Ce1 O4W H4WA 120.0 . .
Ce1 O4W H4WB 120.0 . .
H4WA O4W H4WB 120.0 . .
Ce2 O6W H6WA 120.0 . .
Ce2 O6W H6WB 120.0 . .
H6WA O6W H6WB 120.0 . .
Ce2 O7W H7WA 120.0 . .
Ce2 O7W H7WB 120.0 . .
H7WA O7W H7WB 120.0 . .
Ce2 O5W H5WA 120.0 . .
Ce2 O5W H5WB 120.0 . .
H5WA O5W H5WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O9 1.710(9) .
W1 O3 1.895(8) .
W1 O5 1.904(9) .
W1 O17 1.905(9) .
W1 O19 1.919(9) .
W1 O2 2.433(9) .
W2 O6 1.688(10) .
W2 O7 1.872(10) 2_557
W2 O10 1.898(9) .
W2 O3 1.901(8) 2_557
W2 O17 1.940(9) .
W2 O2 2.473(10) .
W3 O16 1.706(9) .
W3 O18 1.857(9) .
W3 O14 1.868(9) .
W3 O10 1.959(9) .
W3 O19 1.988(9) .
W3 O2 2.433(9) .
W4 O20 1.697(9) .
W4 O12 1.860(9) .
W4 O15 1.869(9) .
W4 O5 1.928(9) .
W4 O7 1.987(9) .
W4 O1 2.454(8) .
W5 O11 1.711(10) .
W5 O13 1.851(10) .
W5 O8 1.855(9) .
W5 O14 1.978(10) .
W5 O12 2.006(9) .
W5 O1 2.438(8) .
W6 O4 1.698(10) .
W6 O8 1.910(9) .
W6 O13 1.924(10) 2_557
W6 O18 1.985(9) 2_557
W6 O15 2.009(9) .
W6 O1 2.375(9) .
Ce1 O21 2.468(11) .
Ce1 O21 2.468(11) 6
Ce1 O3W 2.484(13) .
Ce1 O4 2.496(9) 6
Ce1 O4 2.496(9) .
Ce1 O1W 2.511(12) .
Ce1 O4W 2.566(15) .
Ce1 O2W 2.643(11) 6
Ce1 O2W 2.643(11) .
Ce2 O5W 2.18(3) .
Ce2 O23 2.367(11) 6
Ce2 O23 2.367(11) .
Ce2 O6W 2.448(15) .
Ce2 O7W 2.475(14) 6
Ce2 O7W 2.475(14) .
Ce2 O11 2.563(10) 6
Ce2 O11 2.563(10) .
P1 O1 1.525(9) 2_557
P1 O1 1.525(9) .
P1 O2 1.545(9) 2_557
P1 O2 1.545(9) .
O3 W2 1.901(8) 2_557
O7 W2 1.872(9) 2_557
O13 Ti2 1.924(10) 2_557
O13 W6 1.924(10) 2_557
O18 Ti2 1.985(9) 2_557
O18 W6 1.985(9) 2_557
O21 C1 1.232(18) .
O22 C1 1.248(18) .
O23 C7 1.30(2) .
O24 C7 1.22(2) .
C1 C2 1.46(2) .
C2 C6 1.40(2) .
C2 C3 1.41(2) .
C3 N1 1.34(2) .
C3 H3A 0.9300 .
C4 N1 1.32(2) .
C4 C5 1.38(2) .
C4 H4A 0.9300 .
C5 C6 1.40(2) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.50(2) .
C8 C12 1.37(2) .
C8 C9 1.38(2) .
C9 N2 1.34(2) .
C9 H9A 0.9300 .
C10 N2 1.35(2) .
C10 C11 1.35(2) .
C10 H10A 0.9300 .
C11 C12 1.38(3) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
N1 H1A 0.8600 .
N2 H2A 0.8600 .
O2W H2WA 0.9300 .
O2W H2WB 0.9300 .
O3W H3WA 0.9300 .
O3W H3WB 0.9300 .
O4W H4WA 0.9300 .
O4W H4WB 0.9300 .
O6W H6WA 0.9300 .
O6W H6WB 0.9300 .
O7W H7WA 0.9300 .
O7W H7WB 0.9300 .
O5W H5WA 0.9300 .
O5W H5WB 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 P1 O1 W6_c 58.8(5) 2_557 .
O2 P1 O1 W6 -62.0(7) 2_557 .
O2 P1 O1 W6 179.8(5) . .
O1 P1 O1 W5 -59.0(4) 2_557 .
O2 P1 O1 W5 -179.8(5) 2_557 .
O2 P1 O1 W5 62.0(7) . .
O1 P1 O1 W4 -179.6(7) 2_557 .
O2 P1 O1 W4 59.6(7) 2_557 .
O2 P1 O1 W4 -58.6(7) . .
O1 P1 O2 W3 60.0(7) 2_557 .
O1 P1 O2 W3 -60.7(7) . .
O2 P1 O2 W3 179.5(7) 2_557 .
O1 P1 O2 W1 -178.7(5) 2_557 .
O1 P1 O2 W1 60.6(7) . .
O2 P1 O2 W1 -59.2(5) 2_557 .
O1 P1 O2 W2 -58.4(8) 2_557 .
O1 P1 O2 W2 -179.1(5) . .
O2 P1 O2 W2 61.1(5) 2_557 .
O9 W1 O3 W2 127.2(10) . 2_557
O5 W1 O3 W2 25.9(10) . 2_557
O17 W1 O3 W2 -130.6(10) . 2_557
O19 W1 O3 W2 -46.1(16) . 2_557
O2 W1 O3 W2 -57.1(10) . 2_557
O8 W6 O4 Ce1 119.8(11) . .
O13 W6 O4 Ce1 22.3(12) 2_557 .
O18 W6 O4 Ce1 -63.3(12) 2_557 .
O15 W6 O4 Ce1 -150.6(11) . .
O11 W5 O8 W6 -174.6(6) . .
O13 W5 O8 W6 80.9(6) . .
O14 W5 O8 W6 -10.5(12) . .
O12 W5 O8 W6 -75.3(6) . .
O1 W5 O8 W6 -3.0(5) . .
O6 W2 O10 W3 -174.4(6) . .
O7 W2 O10 W3 83.3(6) 2_557 .
O3 W2 O10 W3 0.7(13) 2_557 .
O17 W2 O10 W3 -73.6(6) . .
O2 W2 O10 W3 -1.2(5) . .
O20 W4 O12 W5 -170.0(6) . .
O15 W4 O12 W5 -67.3(6) . .
O5 W4 O12 W5 88.2(6) . .
O7 W4 O12 W5 18.7(14) . .
O1 W4 O12 W5 5.5(5) . .
O11 W5 O13 Ti2 140.3(11) . 2_557
O8 W5 O13 Ti2 -116.6(11) . 2_557
O14 W5 O13 Ti2 39.6(11) . 2_557
O12 W5 O13 Ti2 -27.6(17) . 2_557
O1 W5 O13 Ti2 -43.1(11) . 2_557
O11 W5 O13 W6 140.3(11) . 2_557
O8 W5 O13 W6 -116.6(11) . 2_557
O14 W5 O13 W6 39.6(11) . 2_557
O12 W5 O13 W6 -27.6(17) . 2_557
O1 W5 O13 W6 -43.1(11) . 2_557
O16 W3 O14 W5 127.1(10) . .
O18 W3 O14 W5 23.8(10) . .
O10 W3 O14 W5 -67.8(15) . .
O19 W3 O14 W5 -134.3(10) . .
O2 W3 O14 W5 -62.6(10) . .
O20 W4 O15 W6 166.3(5) . .
O12 W4 O15 W6 64.5(5) . .
O5 W4 O15 W6 -29.0(12) . .
O7 W4 O15 W6 -93.3(5) . .
O1 W4 O15 W6 -7.9(4) . .
O16 W3 O18 Ti2 -138.3(10) . 2_557
O14 W3 O18 Ti2 -33.8(10) . 2_557
O10 W3 O18 Ti2 122.4(10) . 2_557
O19 W3 O18 Ti2 47.3(17) . 2_557
O2 W3 O18 Ti2 50.6(10) . 2_557
O16 W3 O18 W6 -138.3(10) . 2_557
O14 W3 O18 W6 -33.8(10) . 2_557
O10 W3 O18 W6 122.4(10) . 2_557
O19 W3 O18 W6 47.3(17) . 2_557
O2 W3 O18 W6 50.6(10) . 2_557
Ce1 O21 C1 O22 -83(3) . .
Ce1 O21 C1 C2 98.8(19) . .
O21 C1 C2 C6 175.9(15) . .
O22 C1 C2 C6 -3(2) . .
O21 C1 C2 C3 -9(2) . .
O22 C1 C2 C3 172.3(17) . .
C6 C2 C3 N1 -1(2) . .
C1 C2 C3 N1 -176.8(14) . .
N1 C4 C5 C6 0(2) . .
C4 C5 C6 C2 -1(2) . .
C3 C2 C6 C5 2(2) . .
C1 C2 C6 C5 177.5(15) . .
Ce2 O23 C7 O24 61(4) . .
Ce2 O23 C7 C8 -119(3) . .
O24 C7 C8 C12 -1(2) . .
O23 C7 C8 C12 179.1(15) . .
O24 C7 C8 C9 -178.5(15) . .
O23 C7 C8 C9 2(2) . .
C12 C8 C9 N2 -2(2) . .
C7 C8 C9 N2 175.2(13) . .
N2 C10 C11 C12 -1(2) . .
C9 C8 C12 C11 2(2) . .
C7 C8 C12 C11 -175.5(15) . .
C10 C11 C12 C8 0(2) . .
C5 C4 N1 C3 1(2) . .
C2 C3 N1 C4 0(2) . .
C8 C9 N2 C10 1(2) . .
C11 C10 N2 C9 0(2) . .
