#------------------------------------------------------------------------------
#$Date: 2019-12-11 10:55:11 +0200 (Wed, 11 Dec 2019) $
#$Revision: 244977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350338.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_4350338
loop_
_publ_author_name
'Hayashi, Kunihiko'
'Murakami, Hideyuki'
'Nomiya, Kenji'
_publ_section_title
;
 Novel Ti-O-Ti bonding species constructed in a metal-oxide cluster:
 reaction products of bis(oxalato)oxotitanate(IV) with the dimeric,
 1,2-dititanium(IV)-substituted Keggin polyoxotungstate.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8078
_journal_page_last               8085
_journal_paper_doi               10.1021/ic060661i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C8 H29 K6 O70 P Ti4 W10'
_chemical_formula_weight         3540.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.182(4)
_cell_angle_beta                 92.160(5)
_cell_angle_gamma                101.480(4)
_cell_formula_units_Z            2
_cell_length_a                   12.638(4)
_cell_length_b                   14.219(5)
_cell_length_c                   18.992(6)
_cell_measurement_reflns_used    7374
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.17
_cell_volume                     3270.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37733
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    18.499
_exptl_absorpt_correction_T_max  0.7086
_exptl_absorpt_correction_T_min  0.3192
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    3.595
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3188
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         8.780
_refine_diff_density_min         -3.973
_refine_diff_density_rms         0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         15838
_refine_ls_number_restraints     600
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.257
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0787P)²+58.1552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                11734
_reflns_number_total             15838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060661isi20060419_042032.cif
_cod_data_source_block           kh46s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

 Corrected the values of the '_diffrn_radiation_type',
 '_refine_diff_density_rms' and '_refine_ls_weighting_details'
 data items after consulting the original publication.

 Antanas Vaitkus,
 2019-12-11
;
_cod_original_cell_volume        3270.8(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.2006(13) 0.4939(12) 0.3669(9) 0.019(3) Uani 1 1 d U
C2 C 1.1795(13) 0.4575(12) 0.4369(9) 0.020(3) Uani 1 1 d U
C3 C 0.7280(19) 0.5738(17) 0.1560(12) 0.043(5) Uani 1 1 d U
C4 C 0.6177(18) 0.5297(16) 0.1700(12) 0.039(5) Uani 1 1 d U
C5 C 0.7552(16) 0.4069(14) -0.0031(10) 0.031(4) Uani 1 1 d U
C6 C 0.6379(13) 0.3664(12) 0.0137(9) 0.020(3) Uani 1 1 d U
C7 C 1.2151(15) 0.2083(14) 0.0828(10) 0.029(4) Uani 1 1 d U
C8 C 1.1937(13) 0.0970(12) 0.0723(9) 0.019(3) Uani 1 1 d U
O1 O 1.0104(8) 0.1777(7) 0.1941(6) 0.015(2) Uani 1 1 d U
O2 O 1.2045(9) 0.2791(8) 0.2714(6) 0.018(2) Uani 1 1 d U
O3 O 1.0036(8) 0.3089(7) 0.3155(5) 0.014(2) Uani 1 1 d U
O4 O 1.1083(9) 0.2076(8) 0.3867(6) 0.018(2) Uani 1 1 d U
O5 O 0.8609(8) 0.3796(7) 0.4128(5) 0.013(2) Uani 1 1 d U
O6 O 0.6794(8) 0.3478(8) 0.2939(6) 0.016(2) Uani 1 1 d U
O7 O 0.6874(9) 0.1434(8) 0.1041(6) 0.018(2) Uani 1 1 d U
O8 O 0.8811(9) 0.0330(8) 0.0906(6) 0.019(2) Uani 1 1 d U
O9 O 1.1128(9) 0.0815(8) 0.2702(6) 0.018(2) Uani 1 1 d U
O10 O 1.0884(9) 0.1608(8) 0.5194(6) 0.023(2) Uani 1 1 d U
O11 O 0.9283(8) 0.2307(7) 0.4548(6) 0.015(2) Uani 1 1 d U
O12 O 0.7923(9) 0.3322(8) 0.5404(6) 0.020(2) Uani 1 1 d U
O13 O 0.6537(8) 0.2819(7) 0.4176(5) 0.011(2) Uani 1 1 d U
O14 O 0.4757(9) 0.2702(8) 0.3218(6) 0.018(2) Uani 1 1 d U
O15 O 0.5907(8) 0.1658(7) 0.2243(5) 0.014(2) Uani 1 1 d U
O16 O 0.4877(9) 0.0274(8) 0.1002(6) 0.020(2) Uani 1 1 d U
O17 O 0.6723(8) -0.0476(8) 0.1081(6) 0.016(2) Uani 1 1 d U
O18 O 0.8130(9) -0.1670(8) 0.0724(6) 0.021(2) Uani 1 1 d U
O19 O 0.9409(9) -0.0501(8) 0.1975(6) 0.017(2) Uani 1 1 d U
O20 O 1.1041(9) -0.1135(8) 0.2728(6) 0.024(2) Uani 1 1 d U
O21 O 1.0576(8) 0.0213(7) 0.3875(6) 0.015(2) Uani 1 1 d U
O22 O 0.9236(8) 0.1027(7) 0.3178(5) 0.014(2) Uani 1 1 d U
O23 O 0.7690(8) 0.1938(7) 0.3318(5) 0.0105(19) Uani 1 1 d U
O24 O 0.7756(8) 0.0712(7) 0.2178(5) 0.012(2) Uani 1 1 d U
O25 O 0.7363(8) 0.0154(7) 0.3327(5) 0.0087(19) Uani 1 1 d U
O26 O 0.8864(8) 0.0456(7) 0.4568(5) 0.014(2) Uani 1 1 d U
O27 O 0.7335(8) 0.1428(7) 0.4660(5) 0.013(2) Uani 1 1 d U
O28 O 0.5494(8) 0.1091(7) 0.3438(5) 0.013(2) Uani 1 1 d U
O29 O 0.5562(8) -0.0188(7) 0.2253(5) 0.013(2) Uani 1 1 d U
O30 O 0.7423(8) -0.1330(7) 0.2089(5) 0.015(2) Uani 1 1 d U
O31 O 0.8923(8) -0.1100(7) 0.3127(5) 0.013(2) Uani 1 1 d U
O32 O 0.7208(9) -0.0074(8) 0.5439(6) 0.022(2) Uani 1 1 d U
O33 O 0.5859(8) -0.0195(7) 0.4208(5) 0.013(2) Uani 1 1 d U
O34 O 0.4019(8) -0.0715(7) 0.3219(5) 0.014(2) Uani 1 1 d U
O35 O 0.5894(8) -0.1494(7) 0.3012(5) 0.013(2) Uani 1 1 d U
O36 O 0.7266(9) -0.2810(8) 0.2911(6) 0.017(2) Uani 1 1 d U
O37 O 0.7379(8) -0.1200(7) 0.4046(5) 0.014(2) Uani 1 1 d U
O1H O 0.9499(9) 0.5684(8) 0.4154(6) 0.019(2) Uani 1 1 d U
O2H O 0.7476(9) 0.5521(8) 0.3339(6) 0.020(2) Uani 1 1 d U
O3H O 0.7472(11) 0.1573(10) -0.0281(7) 0.034(3) Uani 1 1 d U
O4H O 0.9753(9) 0.1250(8) -0.0166(6) 0.023(2) Uani 1 1 d U
O1M O 0.8964(8) 0.4491(7) 0.2817(5) 0.015(2) Uani 1 1 d U
O2M O 0.7645(9) 0.3425(8) 0.1613(6) 0.018(2) Uani 1 1 d U
O3M O 0.9046(9) 0.2411(8) 0.0908(6) 0.020(2) Uani 1 1 d U
O1O O 1.2956(11) 0.5167(10) 0.3489(7) 0.035(3) Uani 1 1 d U
O2O O 1.1154(9) 0.4976(8) 0.3307(6) 0.021(2) Uani 1 1 d U
O3O O 1.2576(11) 0.4520(10) 0.4781(7) 0.032(3) Uani 1 1 d U
O4O O 1.0786(9) 0.4358(8) 0.4467(6) 0.019(2) Uani 1 1 d U
O5O O 0.7442(17) 0.6358(15) 0.1152(11) 0.075(6) Uani 1 1 d U
O6O O 0.8041(10) 0.5433(9) 0.1889(7) 0.028(3) Uani 1 1 d U
O7O O 0.5354(16) 0.5589(14) 0.1485(10) 0.065(5) Uani 1 1 d U
O8O O 0.6139(10) 0.4623(9) 0.2077(7) 0.030(3) Uani 1 1 d U
O9O O 0.7806(15) 0.4746(14) -0.0317(10) 0.065(5) Uani 1 1 d U
O10O O 0.8223(10) 0.3593(9) 0.0202(7) 0.028(3) Uani 1 1 d U
O11O O 0.6267(10) 0.2893(9) 0.0396(6) 0.025(3) Uani 1 1 d U
O12O O 0.5669(10) 0.4109(9) 0.0024(7) 0.031(3) Uani 1 1 d U
O13O O 1.3087(11) 0.2581(10) 0.0852(7) 0.032(3) Uani 1 1 d U
O14O O 1.1282(9) 0.2439(8) 0.0903(6) 0.023(2) Uani 1 1 d U
O15O O 1.2680(9) 0.0528(8) 0.0598(6) 0.024(3) Uani 1 1 d U
O16O O 1.0973(9) 0.0589(8) 0.0829(6) 0.022(2) Uani 1 1 d U
P1 P 0.8019(3) 0.0981(3) 0.29874(19) 0.0089(7) Uani 1 1 d U
Ti1 Ti 0.9716(2) 0.42944(19) 0.35826(14) 0.0126(5) Uani 1 1 d U
Ti2 Ti 0.7584(2) 0.43166(19) 0.23888(15) 0.0137(5) Uani 1 1 d U
Ti3 Ti 0.7655(2) 0.2530(2) 0.07707(15) 0.0176(6) Uani 1 1 d U
Ti4 Ti 0.9840(2) 0.1486(2) 0.09482(15) 0.0156(5) Uani 1 1 d U
W1 W 1.08005(5) 0.21409(4) 0.28489(3) 0.01272(13) Uani 1 1 d U
W2 W 1.01411(5) 0.13556(4) 0.44007(3) 0.01464(13) Uani 1 1 d U
W3 W 0.79551(5) 0.27579(4) 0.45219(3) 0.01199(13) Uani 1 1 d U
W4 W 0.59934(5) 0.23964(4) 0.31869(3) 0.01166(13) Uani 1 1 d U
W5 W 0.60745(5) 0.05594(4) 0.15297(3) 0.01380(13) Uani 1 1 d U
W6 W 0.81434(5) -0.06375(4) 0.13667(3) 0.01439(13) Uani 1 1 d U
W7 W 1.02140(5) -0.03240(4) 0.28795(4) 0.01505(13) Uani 1 1 d U
W8 W 0.73651(5) 0.00903(4) 0.45726(3) 0.01159(13) Uani 1 1 d U
W9 W 0.53851(5) -0.02666(4) 0.32183(3) 0.01115(12) Uani 1 1 d U
W10 W 0.73926(5) -0.15599(4) 0.30251(3) 0.01177(13) Uani 1 1 d U
K1 K 0.4500(3) 0.1491(3) 0.0104(2) 0.0228(7) Uani 1 1 d U
K2 K 0.3200(3) 0.1271(3) 0.3628(2) 0.0321(9) Uani 1 1 d U
K3 K 0.7568(3) 0.1960(3) 0.6312(2) 0.0330(9) Uani 1 1 d U
K4 K 0.5502(5) 0.3671(4) 0.5376(3) 0.0598(15) Uani 1 1 d U
K5 K 0.3964(6) 0.4013(5) 0.2464(4) 0.0785(19) Uani 1 1 d U
K6 K 0.3625(7) 0.4023(6) 0.0153(5) 0.092(2) Uani 1 1 d U
O1S O 0.9798(10) 0.2660(9) 0.6311(7) 0.027(3) Uani 1 1 d U
O2S O 0.0474(11) 0.4092(10) 0.1790(7) 0.033(3) Uani 1 1 d U
O3S O 0.4594(11) 0.2431(10) -0.1195(8) 0.038(3) Uani 1 1 d U
O4S O 0.3124(12) 0.0258(10) 0.2112(8) 0.040(3) Uani 1 1 d U
O5S O 0.9551(15) 0.5898(14) 0.9310(10) 0.066(5) Uani 1 1 d U
O6S O 0.3251(14) 0.2716(13) 0.4972(10) 0.059(4) Uani 1 1 d U
O7S O 0.6609(15) 0.1818(13) 0.8486(10) 0.063(5) Uani 1 1 d U
O8S O 0.9999(15) 0.3273(13) 0.7774(10) 0.062(5) Uani 1 1 d U
O9S O 0.0262(17) 0.2803(15) 0.9146(11) 0.048(5) Uani 0.75 1 d PU
O10S O 0.534(2) 0.1700(18) 0.5234(13) 0.063(6) Uani 0.75 1 d PU
O11S O 0.252(3) 0.480(2) 0.1745(18) 0.055(8) Uani 0.50 1 d PU
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'
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'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 '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
O1O C1 O2O 125.2(15) . .
O1O C1 C2 120.7(15) . .
O2O C1 C2 114.1(14) . .
O3O C2 O4O 126.8(15) . .
O3O C2 C1 120.3(15) . .
O4O C2 C1 112.9(14) . .
O5O C3 O6O 125(2) . .
O5O C3 C4 121(2) . .
O6O C3 C4 113.9(18) . .
O5O C3 K6 41.1(13) . 2_665
O6O C3 K6 141.5(14) . 2_665
C4 C3 K6 91.2(13) . 2_665
O7O C4 O8O 125(2) . .
O7O C4 C3 122(2) . .
O8O C4 C3 113.6(19) . .
O9O C5 O10O 124.7(19) . .
O9O C5 C6 124.2(18) . .
O10O C5 C6 111.0(15) . .
O9O C5 K6 48.4(12) . 2_665
O10O C5 K6 158.3(13) . 2_665
C6 C5 K6 78.9(9) . 2_665
O12O C6 O11O 127.0(16) . .
O12O C6 C5 118.7(15) . .
O11O C6 C5 114.3(14) . .
O12O C6 K6 45.3(9) . 2_665
O11O C6 K6 164.8(12) . 2_665
C5 C6 K6 74.9(9) . 2_665
O12O C6 K1 92.8(10) . .
O11O C6 K1 39.7(8) . .
C5 C6 K1 142.8(11) . .
K6 C6 K1 137.9(5) 2_665 .
O13O C7 O14O 124.9(17) . .
O13O C7 C8 121.3(16) . .
O14O C7 C8 113.7(15) . .
O13O C7 K6 38.9(9) . 1_655
O14O C7 K6 95.5(10) . 1_655
C8 C7 K6 141.4(11) . 1_655
O13O C7 K1 48.6(9) . 1_655
O14O C7 K1 160.2(12) . 1_655
C8 C7 K1 76.5(9) . 1_655
K6 C7 K1 68.8(4) 1_655 1_655
O15O C8 O16O 126.0(15) . .
O15O C8 C7 120.6(15) . .
O16O C8 C7 113.3(14) . .
O15O C8 K1 44.1(8) . 1_655
O16O C8 K1 165.8(11) . 1_655
C7 C8 K1 78.3(9) . 1_655
W1 O1 Ti4 162.2(6) . .
W1 O2 K5 173.7(6) . 1_655
W1 O3 Ti1 160.9(6) . .
W2 O4 W1 125.7(6) . .
W2 O4 K2 111.9(4) . 1_655
W1 O4 K2 95.1(4) . 1_655
W3 O5 Ti1 147.3(6) . .
W4 O6 Ti2 161.3(6) . .
Ti3 O7 W5 165.3(7) . .
W6 O8 Ti4 148.6(7) . .
W7 O9 W1 126.0(6) . .
W7 O9 K2 110.1(4) . 1_655
W1 O9 K2 99.5(4) . 1_655
W2 O11 W3 154.7(6) . .
W3 O12 K3 111.9(5) . .
W3 O12 K4 100.1(5) . .
K3 O12 K4 95.1(3) . .
W3 O13 W4 123.6(5) . .
W3 O13 K4 107.5(4) . .
W4 O13 K4 128.9(5) . .
W4 O14 K2 112.1(5) . .
W4 O14 K5 127.6(5) . .
K2 O14 K5 116.3(4) . .
W4 O15 W5 154.5(6) . .
W5 O16 K1 119.2(5) . .
W5 O16 K1 95.2(4) . 2_655
K1 O16 K1 101.6(3) . 2_655
W5 O17 W6 124.4(6) . .
W5 O17 K1 109.5(5) . 2_655
W6 O17 K1 125.5(5) . 2_655
W6 O19 W7 154.9(6) . .
W7 O20 K3 134.5(6) . 2_756
W7 O21 W2 124.9(5) . .
P1 O22 W1 127.3(5) . .
P1 O22 W2 126.2(6) . .
W1 O22 W2 88.1(3) . .
P1 O22 W7 126.8(6) . .
W1 O22 W7 88.7(3) . .
W2 O22 W7 86.7(3) . .
P1 O23 W3 127.5(5) . .
P1 O23 W4 129.0(6) . .
W3 O23 W4 91.2(3) . .
P1 O24 W6 127.3(6) . .
P1 O24 W5 128.0(6) . .
W6 O24 W5 91.4(4) . .
P1 O25 W8 127.0(5) . .
P1 O25 W10 126.5(5) . .
W8 O25 W10 90.3(3) . .
P1 O25 W9 122.4(5) . .
W8 O25 W9 89.9(3) . .
W10 O25 W9 89.4(3) . .
W8 O26 W2 150.8(6) . .
W8 O27 W3 151.8(6) . .
W8 O27 K3 96.6(4) . .
W3 O27 K3 95.7(4) . .
W9 O28 W4 149.2(6) . .
W9 O28 K2 102.8(4) . .
W4 O28 K2 96.3(4) . .
W9 O29 W5 150.5(6) . .
W10 O30 W6 150.1(6) . .
W10 O31 W7 151.4(6) . .
W8 O32 K2 150.0(6) . 2_656
W8 O32 K3 104.0(5) . .
K2 O32 K3 106.0(4) 2_656 .
W9 O33 W8 123.9(5) . .
W9 O34 K3 147.3(5) . 2_656
W9 O34 K2 100.3(4) . .
K3 O34 K2 100.8(3) 2_656 .
W10 O35 W9 123.6(5) . .
W10 O37 W8 125.0(5) . .
Ti1 O1M Ti2 143.4(6) . .
Ti2 O2M Ti3 176.4(7) . .
Ti3 O3M Ti4 140.8(7) . .
C1 O1O K5 126.2(11) . 1_655
C1 O1O K4 115.0(11) . 2_766
K5 O1O K4 110.8(5) 1_655 2_766
C1 O2O Ti1 117.8(10) . .
C2 O3O K4 104.7(10) . 2_766
C2 O4O Ti1 115.8(10) . .
C3 O5O K6 120.7(17) . 2_665
C3 O6O Ti2 117.8(12) . .
C4 O7O K6 117.3(15) . .
C4 O8O Ti2 117.2(13) . .
C4 O8O K5 110.2(12) . .
Ti2 O8O K5 132.0(6) . .
C5 O9O K6 112.6(15) . 2_665
C5 O10O Ti3 119.1(11) . .
C6 O11O Ti3 117.4(11) . .
C6 O11O K1 122.4(10) . .
Ti3 O11O K1 117.3(5) . .
C6 O12O K6 140.1(11) . .
C6 O12O K6 115.9(11) . 2_665
K6 O12O K6 102.3(5) . 2_665
C7 O13O K6 123.9(12) . 1_655
C7 O13O K1 112.1(12) . 1_655
K6 O13O K1 92.3(4) 1_655 1_655
C7 O13O K5 113.8(12) . 1_655
K6 O13O K5 93.8(4) 1_655 1_655
K1 O13O K5 118.8(5) 1_655 1_655
C7 O14O Ti4 118.1(11) . .
C8 O15O K1 117.5(10) . 1_655
C8 O16O Ti4 118.1(10) . .
O24 P1 O23 111.6(6) . .
O24 P1 O22 110.7(6) . .
O23 P1 O22 111.5(6) . .
O24 P1 O25 108.5(6) . .
O23 P1 O25 107.6(5) . .
O22 P1 O25 106.8(5) . .
O1M Ti1 O3 98.1(5) . .
O1M Ti1 O5 102.3(5) . .
O3 Ti1 O5 97.1(4) . .
O1M Ti1 O2O 93.7(5) . .
O3 Ti1 O2O 88.8(5) . .
O5 Ti1 O2O 161.9(5) . .
O1M Ti1 O4O 167.9(5) . .
O3 Ti1 O4O 89.0(4) . .
O5 Ti1 O4O 86.4(4) . .
O2O Ti1 O4O 76.7(4) . .
O1M Ti1 O1H 87.8(4) . .
O3 Ti1 O1H 173.7(5) . .
O5 Ti1 O1H 83.7(4) . .
O2O Ti1 O1H 88.7(4) . .
O4O Ti1 O1H 84.8(4) . .
O2M Ti2 O1M 100.2(5) . .
O2M Ti2 O6 98.3(5) . .
O1M Ti2 O6 100.3(5) . .
O2M Ti2 O6O 93.1(5) . .
O1M Ti2 O6O 91.7(5) . .
O6 Ti2 O6O 161.7(5) . .
O2M Ti2 O8O 96.5(5) . .
O1M Ti2 O8O 160.2(5) . .
O6 Ti2 O8O 87.6(5) . .
O6O Ti2 O8O 76.8(5) . .
O2M Ti2 O2H 176.4(5) . .
O1M Ti2 O2H 81.8(4) . .
O6 Ti2 O2H 84.2(4) . .
O6O Ti2 O2H 83.8(5) . .
O8O Ti2 O2H 81.0(5) . .
O3M Ti3 O2M 96.6(5) . .
O3M Ti3 O7 103.0(5) . .
O2M Ti3 O7 98.2(5) . .
O3M Ti3 O10O 87.3(5) . .
O2M Ti3 O10O 93.6(5) . .
O7 Ti3 O10O 163.2(5) . .
O3M Ti3 O11O 163.1(5) . .
O2M Ti3 O11O 88.4(5) . .
O7 Ti3 O11O 92.1(5) . .
O10O Ti3 O11O 76.3(5) . .
O3M Ti3 O3H 91.3(5) . .
O2M Ti3 O3H 171.2(5) . .
O7 Ti3 O3H 83.6(5) . .
O10O Ti3 O3H 83.0(5) . .
O11O Ti3 O3H 82.9(5) . .
O3M Ti3 K1 153.7(4) . .
O2M Ti3 K1 104.3(4) . .
O7 Ti3 K1 58.7(3) . .
O10O Ti3 K1 106.8(4) . .
O11O Ti3 K1 35.6(3) . .
O3H Ti3 K1 69.2(4) . .
O3M Ti4 O1 95.9(5) . .
O3M Ti4 O8 104.5(5) . .
O1 Ti4 O8 95.8(5) . .
O3M Ti4 O14O 93.1(5) . .
O1 Ti4 O14O 87.8(5) . .
O8 Ti4 O14O 161.6(5) . .
O3M Ti4 O4H 86.2(5) . .
O1 Ti4 O4H 172.5(5) . .
O8 Ti4 O4H 90.7(5) . .
O14O Ti4 O4H 84.9(5) . .
O3M Ti4 O16O 166.5(5) . .
O1 Ti4 O16O 91.8(5) . .
O8 Ti4 O16O 85.7(5) . .
O14O Ti4 O16O 76.1(5) . .
O4H Ti4 O16O 84.8(5) . .
O2 W1 O3 103.8(5) . .
O2 W1 O1 103.2(5) . .
O3 W1 O1 94.3(5) . .
O2 W1 O4 98.8(5) . .
O3 W1 O4 88.3(4) . .
O1 W1 O4 156.5(4) . .
O2 W1 O9 98.9(5) . .
O3 W1 O9 156.1(4) . .
O1 W1 O9 87.4(4) . .
O4 W1 O9 81.2(4) . .
O2 W1 O22 168.1(4) . .
O3 W1 O22 84.3(4) . .
O1 W1 O22 84.6(4) . .
O4 W1 O22 72.4(4) . .
O9 W1 O22 72.1(4) . .
O2 W1 K2 65.9(4) . 1_655
O3 W1 K2 135.9(3) . 1_655
O1 W1 K2 129.6(3) . 1_655
O4 W1 K2 54.1(3) . 1_655
O9 W1 K2 50.0(3) . 1_655
O22 W1 K2 102.2(2) . 1_655
O10 W2 O4 100.6(5) . .
O10 W2 O11 101.8(5) . .
O4 W2 O11 92.2(4) . .
O10 W2 O21 103.6(5) . .
O4 W2 O21 86.4(4) . .
O11 W2 O21 154.4(4) . .
O10 W2 O26 102.7(5) . .
O4 W2 O26 156.6(5) . .
O11 W2 O26 85.5(4) . .
O21 W2 O26 85.7(4) . .
O10 W2 O22 173.9(5) . .
O4 W2 O22 73.8(4) . .
O11 W2 O22 81.1(4) . .
O21 W2 O22 73.9(4) . .
O26 W2 O22 82.8(4) . .
O12 W3 O5 101.6(5) . .
O12 W3 O13 98.5(5) . .
O5 W3 O13 92.9(4) . .
O12 W3 O11 101.9(5) . .
O5 W3 O11 90.7(4) . .
O13 W3 O11 158.1(4) . .
O12 W3 O27 95.3(5) . .
O5 W3 O27 162.8(4) . .
O13 W3 O27 87.6(4) . .
O11 W3 O27 82.7(4) . .
O12 W3 O23 170.6(4) . .
O5 W3 O23 82.7(4) . .
O13 W3 O23 72.8(4) . .
O11 W3 O23 86.3(4) . .
O27 W3 O23 81.0(4) . .
O12 W3 K3 43.4(4) . .
O5 W3 K3 142.1(3) . .
O13 W3 K3 104.7(3) . .
O11 W3 K3 85.2(3) . .
O27 W3 K3 53.4(3) . .
O23 W3 K3 134.3(2) . .
O12 W3 K4 54.1(4) . .
O5 W3 K4 102.7(3) . .
O13 W3 K4 44.5(3) . .
O11 W3 K4 154.1(3) . .
O27 W3 K4 89.6(3) . .
O23 W3 K4 117.0(3) . .
K3 W3 K4 70.58(11) . .
O14 W4 O6 100.4(5) . .
O14 W4 O15 101.7(5) . .
O6 W4 O15 92.2(4) . .
O14 W4 O13 101.1(5) . .
O6 W4 O13 92.6(4) . .
O15 W4 O13 155.4(4) . .
O14 W4 O28 95.1(5) . .
O6 W4 O28 164.5(4) . .
O15 W4 O28 83.8(4) . .
O13 W4 O28 85.1(4) . .
O14 W4 O23 171.7(4) . .
O6 W4 O23 84.4(4) . .
O15 W4 O23 84.8(4) . .
O13 W4 O23 71.7(4) . .
O28 W4 O23 80.3(4) . .
O14 W4 K2 43.2(4) . .
O6 W4 K2 143.5(3) . .
O15 W4 K2 96.7(3) . .
O13 W4 K2 93.7(3) . .
O28 W4 K2 52.0(3) . .
O23 W4 K2 131.5(2) . .
O14 W4 K5 33.4(4) . .
O6 W4 K5 70.3(3) . .
O15 W4 K5 88.6(3) . .
O13 W4 K5 115.7(3) . .
O28 W4 K5 124.4(3) . .
O23 W4 K5 153.6(2) . .
K2 W4 K5 74.64(12) . .
O16 W5 O7 98.9(5) . .
O16 W5 O17 99.5(5) . .
O7 W5 O17 91.9(5) . .
O16 W5 O15 103.0(5) . .
O7 W5 O15 88.3(4) . .
O17 W5 O15 157.2(4) . .
O16 W5 O29 96.6(5) . .
O7 W5 O29 163.9(5) . .
O17 W5 O29 90.0(4) . .
O15 W5 O29 83.8(4) . .
O16 W5 O24 171.3(4) . .
O7 W5 O24 83.8(4) . .
O17 W5 O24 72.2(4) . .
O15 W5 O24 85.2(4) . .
O29 W5 O24 81.5(4) . .
O16 W5 K1 57.7(4) . 2_655
O7 W5 K1 93.2(3) . 2_655
O17 W5 K1 42.0(3) . 2_655
O15 W5 K1 160.7(3) . 2_655
O29 W5 K1 98.8(3) . 2_655
O24 W5 K1 114.1(2) . 2_655
O16 W5 K1 38.1(4) . .
O7 W5 K1 62.8(3) . .
O17 W5 K1 110.7(3) . .
O15 W5 K1 89.6(3) . .
O29 W5 K1 131.0(3) . .
O24 W5 K1 146.3(2) . .
K1 W5 K1 74.18(9) 2_655 .
O18 W6 O8 100.9(5) . .
O18 W6 O19 104.4(5) . .
O8 W6 O19 92.0(5) . .
O18 W6 O17 96.1(5) . .
O8 W6 O17 92.1(5) . .
O19 W6 O17 157.9(5) . .
O18 W6 O30 96.2(5) . .
O8 W6 O30 162.9(5) . .
O19 W6 O30 83.7(4) . .
O17 W6 O30 86.1(4) . .
O18 W6 O24 167.6(5) . .
O8 W6 O24 82.9(4) . .
O19 W6 O24 87.2(4) . .
O17 W6 O24 71.8(4) . .
O30 W6 O24 80.4(4) . .
O18 W6 K1 64.4(4) . 2_655
O8 W6 K1 93.1(3) . 2_655
O19 W6 K1 168.5(3) . 2_655
O17 W6 K1 32.0(3) . 2_655
O30 W6 K1 94.3(3) . 2_655
O24 W6 K1 103.7(2) . 2_655
O20 W7 O9 100.7(5) . .
O20 W7 O21 100.8(5) . .
O9 W7 O21 87.1(5) . .
O20 W7 O31 102.6(5) . .
O9 W7 O31 156.7(4) . .
O21 W7 O31 88.6(4) . .
O20 W7 O19 104.4(5) . .
O9 W7 O19 90.5(5) . .
O21 W7 O19 154.8(4) . .
O31 W7 O19 83.8(4) . .
O20 W7 O22 172.1(5) . .
O9 W7 O22 73.1(4) . .
O21 W7 O22 74.2(4) . .
O31 W7 O22 83.7(4) . .
O19 W7 O22 81.0(4) . .
O20 W7 K2 75.3(4) . 1_655
O9 W7 K2 43.9(3) . 1_655
O21 W7 K2 58.3(3) . 1_655
O31 W7 K2 144.9(3) . 1_655
O19 W7 K2 131.1(3) . 1_655
O22 W7 K2 96.8(2) . 1_655
O32 W8 O26 102.4(5) . .
O32 W8 O27 102.2(5) . .
O26 W8 O27 87.1(4) . .
O32 W8 O37 103.3(5) . .
O26 W8 O37 90.9(4) . .
O27 W8 O37 154.2(4) . .
O32 W8 O33 99.7(5) . .
O26 W8 O33 157.9(4) . .
O27 W8 O33 87.1(4) . .
O37 W8 O33 85.1(4) . .
O32 W8 O25 172.3(4) . .
O26 W8 O25 84.3(4) . .
O27 W8 O25 81.7(4) . .
O37 W8 O25 72.5(4) . .
O33 W8 O25 73.7(4) . .
O32 W8 K3 49.9(4) . .
O26 W8 K3 88.0(3) . .
O27 W8 K3 53.8(3) . .
O37 W8 K3 151.9(3) . .
O33 W8 K3 105.6(3) . .
O25 W8 K3 135.1(2) . .
O34 W9 O28 102.8(5) . .
O34 W9 O29 103.3(5) . .
O28 W9 O29 88.8(4) . .
O34 W9 O33 101.0(4) . .
O28 W9 O33 88.4(4) . .
O29 W9 O33 155.6(4) . .
O34 W9 O35 100.1(4) . .
O28 W9 O35 157.1(4) . .
O29 W9 O35 87.4(4) . .
O33 W9 O35 85.8(4) . .
O34 W9 O25 170.3(4) . .
O28 W9 O25 84.4(4) . .
O29 W9 O25 83.2(4) . .
O33 W9 O25 72.5(4) . .
O35 W9 O25 72.7(4) . .
O34 W9 K2 53.8(3) . .
O28 W9 K2 49.0(3) . .
O29 W9 K2 100.1(3) . .
O33 W9 K2 96.2(3) . .
O35 W9 K2 153.8(3) . .
O25 W9 K2 132.9(2) . .
O36 W10 O30 104.1(5) . .
O36 W10 O31 102.3(5) . .
O30 W10 O31 87.5(4) . .
O36 W10 O37 100.8(5) . .
O30 W10 O37 155.0(4) . .
O31 W10 O37 88.8(4) . .
O36 W10 O35 99.5(5) . .
O30 W10 O35 89.5(4) . .
O31 W10 O35 158.1(4) . .
O37 W10 O35 84.8(4) . .
O36 W10 O25 170.8(4) . .
O30 W10 O25 82.8(4) . .
O31 W10 O25 83.8(4) . .
O37 W10 O25 72.2(4) . .
O35 W10 O25 74.2(4) . .
O11O K1 O17 136.0(4) . 2_655
O11O K1 O15O 147.4(4) . 1_455
O17 K1 O15O 75.2(3) 2_655 1_455
O11O K1 O16 101.8(4) . .
O17 K1 O16 110.9(3) 2_655 .
O15O K1 O16 65.5(3) 1_455 .
O11O K1 O13O 96.8(4) . 1_455
O17 K1 O13O 103.0(4) 2_655 1_455
O15O K1 O13O 60.4(4) 1_455 1_455
O16 K1 O13O 103.5(4) . 1_455
O11O K1 O3S 75.9(4) . .
O17 K1 O3S 63.1(4) 2_655 .
O15O K1 O3S 126.4(4) 1_455 .
O16 K1 O3S 159.7(4) . .
O13O K1 O3S 96.7(4) 1_455 .
O11O K1 O16 106.2(3) . 2_655
O17 K1 O16 55.3(3) 2_655 2_655
O15O K1 O16 100.5(3) 1_455 2_655
O16 K1 O16 78.4(3) . 2_655
O13O K1 O16 156.0(4) 1_455 2_655
O3S K1 O16 82.8(3) . 2_655
O11O K1 C8 138.3(4) . 1_455
O17 K1 C8 77.1(4) 2_655 1_455
O15O K1 C8 18.4(3) 1_455 1_455
O16 K1 C8 80.8(4) . 1_455
O13O K1 C8 43.6(4) 1_455 1_455
O3S K1 C8 114.5(4) . 1_455
O16 K1 C8 115.0(3) 2_655 1_455
O11O K1 C6 17.9(4) . .
O17 K1 C6 122.9(4) 2_655 .
O15O K1 C6 149.3(4) 1_455 .
O16 K1 C6 119.6(4) . .
O13O K1 C6 89.9(4) 1_455 .
O3S K1 C6 60.2(4) . .
O16 K1 C6 110.1(3) 2_655 .
C8 K1 C6 133.5(4) 1_455 .
O11O K1 C7 116.1(4) . 1_455
O17 K1 C7 88.4(4) 2_655 1_455
O15O K1 C7 43.1(4) 1_455 1_455
O16 K1 C7 97.7(4) . 1_455
O13O K1 C7 19.2(4) 1_455 1_455
O3S K1 C7 101.4(4) . 1_455
O16 K1 C7 137.3(4) 2_655 1_455
C8 K1 C7 25.2(4) 1_455 1_455
C6 K1 C7 108.5(4) . 1_455
O11O K1 W5 125.6(3) . 2_655
O17 K1 W5 28.4(2) 2_655 2_655
O15O K1 W5 86.2(3) 1_455 2_655
O16 K1 W5 93.0(3) . 2_655
O13O K1 W5 130.2(3) 1_455 2_655
O3S K1 W5 73.1(3) . 2_655
O16 K1 W5 27.0(2) 2_655 2_655
C8 K1 W5 95.5(3) 1_455 2_655
C6 K1 W5 121.9(3) . 2_655
C7 K1 W5 113.2(3) 1_455 2_655
O11O K1 W5 79.2(3) . .
O17 K1 W5 129.5(2) 2_655 .
O15O K1 W5 85.5(3) 1_455 .
O16 K1 W5 22.7(2) . .
O13O K1 W5 107.0(3) 1_455 .
O3S K1 W5 147.3(3) . .
O16 K1 W5 84.2(2) 2_655 .
C8 K1 W5 98.1(3) 1_455 .
C6 K1 W5 97.0(3) . .
C7 K1 W5 108.5(3) 1_455 .
W5 K1 W5 105.82(9) 2_655 .
O32 K2 O14 144.5(4) 2_656 .
O32 K2 O6S 79.7(4) 2_656 .
O14 K2 O6S 85.8(4) . .
O32 K2 O4S 114.6(4) 2_656 .
O14 K2 O4S 84.0(4) . .
O6S K2 O4S 165.3(5) . .
O32 K2 O9 103.3(3) 2_656 1_455
O14 K2 O9 112.2(3) . 1_455
O6S K2 O9 114.5(4) . 1_455
O4S K2 O9 60.4(4) . 1_455
O32 K2 O28 97.0(3) 2_656 .
O14 K2 O28 56.4(3) . .
O6S K2 O28 106.2(4) . .
O4S K2 O28 76.7(4) . .
O9 K2 O28 137.0(3) 1_455 .
O32 K2 O4 94.2(3) 2_656 1_455
O14 K2 O4 108.6(3) . 1_455
O6S K2 O4 64.8(4) . 1_455
O4S K2 O4 108.8(4) . 1_455
O9 K2 O4 49.7(3) 1_455 1_455
O28 K2 O4 164.1(3) . 1_455
O32 K2 O34 65.0(3) 2_656 .
O14 K2 O34 106.1(3) . .
O6S K2 O34 134.2(4) . .
O4S K2 O34 59.3(3) . .
O9 K2 O34 101.7(3) 1_455 .
O28 K2 O34 54.1(3) . .
O4 K2 O34 141.7(3) 1_455 .
O32 K2 W4 124.6(3) 2_656 .
O14 K2 W4 24.7(2) . .
O6S K2 W4 94.5(4) . .
O4S K2 W4 80.4(3) . .
O9 K2 W4 128.0(2) 1_455 .
O28 K2 W4 31.68(19) . .
O4 K2 W4 133.0(2) 1_455 .
O34 K2 W4 83.5(2) . .
O32 K2 W1 117.8(3) 2_656 1_455
O14 K2 W1 94.1(2) . 1_455
O6S K2 W1 89.7(4) . 1_455
O4S K2 W1 80.5(3) . 1_455
O9 K2 W1 30.5(2) 1_455 1_455
O28 K2 W1 144.1(2) . 1_455
O4 K2 W1 30.8(2) 1_455 1_455
O34 K2 W1 131.7(2) . 1_455
W4 K2 W1 117.23(10) . 1_455
O32 K2 W9 79.3(3) 2_656 .
O14 K2 W9 82.3(2) . .
O6S K2 W9 123.5(4) . .
O4S K2 W9 65.4(3) . .
O9 K2 W9 121.2(2) 1_455 .
O28 K2 W9 28.16(19) . .
O4 K2 W9 167.6(2) 1_455 .
O34 K2 W9 25.95(19) . .
W4 K2 W9 58.37(7) . .
W1 K2 W9 145.97(13) 1_455 .
O32 K2 W7 77.7(3) 2_656 1_455
O14 K2 W7 137.6(3) . 1_455
O6S K2 W7 114.4(4) . 1_455
O4S K2 W7 67.7(3) . 1_455
O9 K2 W7 26.0(2) 1_455 1_455
O28 K2 W7 137.1(2) . 1_455
O4 K2 W7 56.7(2) 1_455 1_455
O34 K2 W7 86.5(2) . 1_455
W4 K2 W7 147.28(12) . 1_455
W1 K2 W7 51.77(6) 1_455 1_455
W9 K2 W7 111.26(11) . 1_455
O34 K3 O1S 146.6(4) 2_656 .
O34 K3 O12 142.2(4) 2_656 .
O1S K3 O12 71.2(3) . .
O34 K3 O32 67.7(3) 2_656 .
O1S K3 O32 103.5(4) . .
O12 K3 O32 109.9(3) . .
O34 K3 O20 81.4(3) 2_656 2_756
O1S K3 O20 65.3(3) . 2_756
O12 K3 O20 136.4(4) . 2_756
O32 K3 O20 82.0(3) . 2_756
O34 K3 O27 107.2(3) 2_656 .
O1S K3 O27 91.0(3) . .
O12 K3 O27 55.0(3) . .
O32 K3 O27 55.3(3) . .
O20 K3 O27 125.3(3) 2_756 .
O34 K3 O10S 72.9(5) 2_656 .
O1S K3 O10S 137.9(5) . .
O12 K3 O10S 70.3(5) . .
O32 K3 O10S 74.7(5) . .
O20 K3 O10S 150.3(5) 2_756 .
O27 K3 O10S 52.6(5) . .
O34 K3 W8 88.8(2) 2_656 .
O1S K3 W8 94.5(3) . .
O12 K3 W8 83.7(3) . .
O32 K3 W8 26.2(2) . .
O20 K3 W8 100.4(3) 2_756 .
O27 K3 W8 29.70(19) . .
O10S K3 W8 65.1(4) . .
O34 K3 W3 133.2(3) 2_656 .
O1S K3 W3 74.7(3) . .
O12 K3 W3 24.8(2) . .
O32 K3 W3 85.2(2) . .
O20 K3 W3 133.4(3) 2_756 .
O27 K3 W3 30.97(19) . .
O10S K3 W3 63.2(4) . .
W8 K3 W3 59.02(7) . .
O34 K3 K4 98.0(3) 2_656 .
O1S K3 K4 115.0(3) . .
O12 K3 K4 45.7(2) . .
O32 K3 K4 110.3(3) . .
O20 K3 K4 166.6(3) 2_756 .
O27 K3 K4 67.8(2) . .
O10S K3 K4 37.8(4) . .
W8 K3 K4 93.01(12) . .
W3 K3 K4 55.53(10) . .
O34 K3 K2 43.4(2) 2_656 2_656
O1S K3 K2 111.2(3) . 2_656
O12 K3 K2 144.6(3) . 2_656
O32 K3 K2 34.7(2) . 2_656
O20 K3 K2 59.5(2) 2_756 2_656
O27 K3 K2 89.6(2) . 2_656
O10S K3 K2 91.3(4) . 2_656
W8 K3 K2 60.90(8) . 2_656
W3 K3 K2 119.91(12) . 2_656
K4 K3 K2 128.25(14) . 2_656
O10S K4 O13 66.4(6) . .
O10S K4 O1O 113.9(6) . 2_766
O13 K4 O1O 111.8(4) . 2_766
O10S K4 O6S 72.1(6) . .
O13 K4 O6S 101.4(4) . .
O1O K4 O6S 145.9(5) 2_766 .
O10S K4 O12 73.5(6) . .
O13 K4 O12 53.7(3) . .
O1O K4 O12 61.4(4) 2_766 .
O6S K4 O12 143.9(5) . .
O10S K4 O3O 134.4(6) . 2_766
O13 K4 O3O 77.8(3) . 2_766
O1O K4 O3O 54.4(4) 2_766 2_766
O6S K4 O3O 145.2(5) . 2_766
O12 K4 O3O 62.4(3) . 2_766
O10S K4 W3 66.7(5) . .
O13 K4 W3 28.0(2) . .
O1O K4 W3 85.8(3) 2_766 .
O6S K4 W3 124.7(4) . .
O12 K4 W3 25.8(2) . .
O3O K4 W3 68.4(3) 2_766 .
O10S K4 K3 48.5(5) . .
O13 K4 K3 76.1(2) . .
O1O K4 K3 66.4(3) 2_766 .
O6S K4 K3 116.7(4) . .
O12 K4 K3 39.2(2) . .
O3O K4 K3 97.1(3) 2_766 .
W3 K4 K3 53.89(10) . .
O10S K4 K5 126.2(6) . 2_666
O13 K4 K5 144.7(3) . 2_666
O1O K4 K5 34.2(3) 2_766 2_666
O6S K4 K5 113.8(4) . 2_666
O12 K4 K5 95.4(3) . 2_666
O3O K4 K5 71.8(3) 2_766 2_666
W3 K4 K5 120.01(17) . 2_666
K3 K4 K5 89.99(16) . 2_666
O10S K4 K4 150.6(6) . 2_666
O13 K4 K4 102.8(3) . 2_666
O1O K4 K4 95.4(3) 2_766 2_666
O6S K4 K4 84.2(4) . 2_666
O12 K4 K4 123.6(3) . 2_666
O3O K4 K4 62.7(3) 2_766 2_666
W3 K4 K4 117.1(2) . 2_666
K3 K4 K4 159.0(2) . 2_666
K5 K4 K4 78.91(18) 2_666 2_666
O10S K4 K2 55.5(5) . .
O13 K4 K2 64.8(2) . .
O1O K4 K2 169.4(3) 2_766 .
O6S K4 K2 36.7(4) . .
O12 K4 K2 111.5(3) . .
O3O K4 K2 131.0(3) 2_766 .
W3 K4 K2 88.59(13) . .
K3 K4 K2 103.03(14) . .
K5 K4 K2 150.50(18) 2_666 .
K4 K4 K2 95.11(19) 2_666 .
O11S K5 O2 82.1(8) . 1_455
O11S K5 O1O 71.5(8) . 1_455
O2 K5 O1O 73.6(4) 1_455 1_455
O11S K5 O14 159.6(8) . .
O2 K5 O14 77.7(4) 1_455 .
O1O K5 O14 105.2(4) 1_455 .
O11S K5 O8O 110.9(8) . .
O2 K5 O8O 160.2(4) 1_455 .
O1O K5 O8O 123.9(5) 1_455 .
O14 K5 O8O 87.9(4) . .
O11S K5 O13O 69.2(8) . 1_455
O2 K5 O13O 75.8(4) 1_455 1_455
O1O K5 O13O 132.7(5) 1_455 1_455
O14 K5 O13O 102.5(4) . 1_455
O8O K5 O13O 94.5(4) . 1_455
O11S K5 W4 168.9(8) . .
O2 K5 W4 95.2(3) 1_455 .
O1O K5 W4 118.2(4) 1_455 .
O14 K5 W4 19.1(2) . .
O8O K5 W4 69.2(3) . .
O13O K5 W4 99.6(3) 1_455 .
O11S K5 K6 51.8(7) . .
O2 K5 K6 104.5(3) 1_455 .
O1O K5 K6 122.4(4) 1_455 .
O14 K5 K6 131.3(3) . .
O8O K5 K6 74.9(3) . .
O13O K5 K6 36.9(3) 1_455 .
W4 K5 K6 119.3(2) . .
O11S K5 K4 97.9(7) . 2_666
O2 K5 K4 99.4(3) 1_455 2_666
O1O K5 K4 35.0(3) 1_455 2_666
O14 K5 K4 88.4(3) . 2_666
O8O K5 K4 93.6(3) . 2_666
O13O K5 K4 166.7(3) 1_455 2_666
W4 K5 K4 93.16(17) . 2_666
K6 K5 K4 136.9(2) . 2_666
O11S K5 K2 128.4(7) . .
O2 K5 K2 46.4(2) 1_455 .
O1O K5 K2 92.5(3) 1_455 .
O14 K5 K2 31.4(2) . .
O8O K5 K2 118.3(3) . .
O13O K5 K2 91.7(3) 1_455 .
W4 K5 K2 49.28(10) . .
K6 K5 K2 128.5(2) . .
K4 K5 K2 93.80(16) 2_666 .
O12O K6 O13O 102.9(5) . 1_455
O12O K6 O5O 110.0(6) . 2_665
O13O K6 O5O 112.6(6) 1_455 2_665
O12O K6 O12O 77.7(5) . 2_665
O13O K6 O12O 157.5(5) 1_455 2_665
O5O K6 O12O 87.6(6) 2_665 2_665
O12O K6 O9O 139.1(6) . 2_665
O13O K6 O9O 111.6(6) 1_455 2_665
O5O K6 O9O 76.5(6) 2_665 2_665
O12O K6 O9O 62.0(5) 2_665 2_665
O12O K6 C5 122.3(5) . 2_665
O13O K6 C5 130.5(5) 1_455 2_665
O5O K6 C5 72.0(6) 2_665 2_665
O12O K6 C5 44.6(4) 2_665 2_665
O9O K6 C5 19.0(5) 2_665 2_665
O12O K6 O7O 63.6(5) . .
O13O K6 O7O 97.1(5) 1_455 .
O5O K6 O7O 150.2(6) 2_665 .
O12O K6 O7O 62.7(5) 2_665 .
O9O K6 O7O 90.4(6) 2_665 .
C5 K6 O7O 86.9(5) 2_665 .
O12O K6 C6 96.1(5) . 2_665
O13O K6 C6 153.0(5) 1_455 2_665
O5O K6 C6 77.7(6) 2_665 2_665
O12O K6 C6 18.8(4) 2_665 2_665
O9O K6 C6 44.5(5) 2_665 2_665
C5 K6 C6 26.2(4) 2_665 2_665
O7O K6 C6 74.3(4) . 2_665
O12O K6 C7 118.5(5) . 1_455
O13O K6 C7 17.2(4) 1_455 1_455
O5O K6 C7 98.6(6) 2_665 1_455
O12O K6 C7 158.6(5) 2_665 1_455
O9O K6 C7 99.3(6) 2_665 1_455
C5 K6 C7 118.0(5) 2_665 1_455
O7O K6 C7 110.0(5) . 1_455
C6 K6 C7 143.8(5) 2_665 1_455
O12O K6 C3 101.9(5) . 2_665
O13O K6 C3 130.8(6) 1_455 2_665
O5O K6 C3 18.2(6) 2_665 2_665
O12O K6 C3 69.7(5) 2_665 2_665
O9O K6 C3 71.6(6) 2_665 2_665
C5 K6 C3 61.7(5) 2_665 2_665
O7O K6 C3 132.0(5) . 2_665
C6 K6 C3 61.5(5) 2_665 2_665
C7 K6 C3 116.5(5) 1_455 2_665
O12O K6 K1 66.3(3) . .
O13O K6 K1 45.8(3) 1_455 .
O5O K6 K1 99.8(5) 2_665 .
O12O K6 K1 143.7(4) 2_665 .
O9O K6 K1 154.3(5) 2_665 .
C5 K6 K1 169.4(4) 2_665 .
O7O K6 K1 103.1(4) . .
C6 K6 K1 160.5(4) 2_665 .
C7 K6 K1 55.6(3) 1_455 .
C3 K6 K1 112.1(4) 2_665 .
O12O K6 K6 40.0(3) . 2_665
O13O K6 K6 138.4(5) 1_455 2_665
O5O K6 K6 100.8(5) 2_665 2_665
O12O K6 K6 37.7(3) 2_665 2_665
O9O K6 K6 99.5(5) 2_665 2_665
C5 K6 K6 82.3(4) 2_665 2_665
O7O K6 K6 54.5(4) . 2_665
C6 K6 K6 56.2(3) 2_665 2_665
C7 K6 K6 155.6(5) 1_455 2_665
C3 K6 K6 84.3(5) 2_665 2_665
K1 K6 K6 106.2(3) . 2_665
K4 O6S K2 107.1(6) . .
K4 O10S K3 93.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1O 1.26(2) .
C1 O2O 1.271(19) .
C1 C2 1.53(2) .
C2 O3O 1.26(2) .
C2 O4O 1.281(19) .
C3 O5O 1.28(3) .
C3 O6O 1.31(2) .
C3 C4 1.47(3) .
C3 K6 3.51(2) 2_665
C4 O7O 1.28(3) .
C4 O8O 1.30(2) .
C5 O9O 1.19(2) .
C5 O10O 1.30(2) .
C5 C6 1.55(2) .
C5 K6 3.38(2) 2_665
C6 O12O 1.23(2) .
C6 O11O 1.272(19) .
C6 K6 3.439(18) 2_665
C6 K1 3.491(16) .
C7 O13O 1.25(2) .
C7 O14O 1.30(2) .
C7 C8 1.52(2) .
C7 K6 3.50(2) 1_655
C7 K1 3.502(19) 1_655
C8 O15O 1.235(19) .
C8 O16O 1.272(19) .
C8 K1 3.477(16) 1_655
O1 W1 1.836(10) .
O1 Ti4 1.854(11) .
O2 W1 1.714(11) .
O2 K5 2.804(13) 1_655
O3 W1 1.830(10) .
O3 Ti1 1.876(10) .
O4 W2 1.872(10) .
O4 W1 1.975(11) .
O4 K2 3.127(11) 1_655
O5 W3 1.846(10) .
O5 Ti1 1.880(10) .
O6 W4 1.819(10) .
O6 Ti2 1.897(10) .
O7 Ti3 1.844(11) .
O7 W5 1.857(10) .
O8 W6 1.852(10) .
O8 Ti4 1.868(11) .
O9 W7 1.889(10) .
O9 W1 1.979(11) .
O9 K2 2.984(12) 1_655
O10 W2 1.682(12) .
O11 W2 1.883(10) .
O11 W3 1.914(10) .
O12 W3 1.717(11) .
O12 K3 2.817(11) .
O12 K4 3.195(13) .
O13 W3 1.910(10) .
O13 W4 1.913(10) .
O13 K4 2.856(11) .
O14 W4 1.703(11) .
O14 K2 2.785(11) .
O14 K5 2.865(13) .
O15 W4 1.881(10) .
O15 W5 1.912(10) .
O16 W5 1.715(11) .
O16 K1 2.746(11) .
O16 K1 3.193(12) 2_655
O17 W5 1.900(10) .
O17 W6 1.926(11) .
O17 K1 2.670(11) 2_655
O18 W6 1.714(11) .
O19 W6 1.891(11) .
O19 W7 1.911(11) .
O20 W7 1.697(12) .
O20 K3 3.031(12) 2_756
O21 W7 1.898(11) .
O21 W2 1.925(10) .
O22 P1 1.552(11) .
O22 W1 2.458(10) .
O22 W2 2.467(10) .
O22 W7 2.473(10) .
O23 P1 1.527(10) .
O23 W3 2.335(10) .
O23 W4 2.380(10) .
O24 P1 1.517(10) .
O24 W6 2.363(10) .
O24 W5 2.366(10) .
O25 P1 1.559(10) .
O25 W8 2.385(9) .
O25 W10 2.402(9) .
O25 W9 2.443(9) .
O26 W8 1.862(10) .
O26 W2 1.928(10) .
O27 W8 1.886(10) .
O27 W3 1.969(10) .
O27 K3 3.070(11) .
O28 W9 1.870(10) .
O28 W4 1.993(10) .
O28 K2 2.990(11) .
O29 W9 1.877(10) .
O29 W5 1.948(10) .
O30 W10 1.869(10) .
O30 W6 1.985(10) .
O31 W10 1.904(10) .
O31 W7 1.909(10) .
O32 W8 1.719(11) .
O32 K2 2.683(12) 2_656
O32 K3 2.979(12) .
O33 W9 1.928(10) .
O33 W8 1.937(10) .
O34 W9 1.718(10) .
O34 K3 2.698(11) 2_656
O34 K2 3.166(11) .
O35 W10 1.915(10) .
O35 W9 1.952(10) .
O36 W10 1.723(10) .
O37 W10 1.909(10) .
O37 W8 1.915(10) .
O1H Ti1 2.136(11) .
O2H Ti2 2.263(11) .
O3H Ti3 2.163(14) .
O4H Ti4 2.073(12) .
O1M Ti1 1.805(10) .
O1M Ti2 1.846(11) .
O2M Ti2 1.763(11) .
O2M Ti3 1.843(11) .
O3M Ti3 1.814(11) .
O3M Ti4 1.817(11) .
O1O K5 2.809(15) 1_655
O1O K4 2.862(15) 2_766
O2O Ti1 2.020(11) .
O3O K4 3.237(14) 2_766
O4O Ti1 2.092(11) .
O5O K6 2.68(2) 2_665
O6O Ti2 2.005(12) .
O7O K6 3.41(2) .
O8O Ti2 2.053(13) .
O8O K5 2.880(15) .
O9O K6 2.74(2) 2_665
O10O Ti3 2.055(12) .
O11O Ti3 2.064(12) .
O11O K1 2.641(12) .
O12O K6 2.585(15) .
O12O K6 2.718(15) 2_665
O13O K6 2.646(15) 1_655
O13O K1 2.837(14) 1_655
O13O K5 3.342(16) 1_655
O14O Ti4 2.060(12) .
O15O K1 2.729(12) 1_655
O16O Ti4 2.090(12) .
Ti3 K1 4.029(5) .
W1 K2 3.844(4) 1_655
W3 K3 3.807(4) .
W3 K4 3.885(6) .
W4 K2 3.771(4) .
W4 K5 4.129(7) .
W5 K1 3.760(4) 2_655
W5 K1 3.883(4) .
W6 K1 4.099(4) 2_655
W7 K2 4.042(4) 1_655
W8 K3 3.782(4) .
W9 K2 3.863(4) .
K1 O17 2.670(11) 2_655
K1 O15O 2.729(12) 1_455
K1 O13O 2.837(14) 1_455
K1 O3S 3.022(14) .
K1 O16 3.193(12) 2_655
K1 C8 3.477(16) 1_455
K1 C7 3.502(19) 1_455
K1 W5 3.760(4) 2_655
K2 O32 2.683(12) 2_656
K2 O6S 2.939(18) .
K2 O4S 2.947(15) .
K2 O9 2.984(12) 1_455
K2 O4 3.127(11) 1_455
K2 W1 3.844(4) 1_455
K2 W7 4.042(4) 1_455
K3 O34 2.698(11) 2_656
K3 O1S 2.796(13) .
K3 O20 3.031(12) 2_756
K3 O10S 3.33(3) .
K3 K4 4.444(8) .
K3 K2 4.527(6) 2_656
K4 O10S 2.73(3) .
K4 O1O 2.862(15) 2_766
K4 O6S 2.902(19) .
K4 O3O 3.237(14) 2_766
K4 K5 4.669(10) 2_666
K4 K4 4.671(12) 2_666
K5 O11S 2.77(3) .
K5 O2 2.804(13) 1_455
K5 O1O 2.809(15) 1_455
K5 O13O 3.342(16) 1_455
K5 K6 4.397(11) .
K5 K4 4.669(10) 2_666
K6 O13O 2.646(15) 1_455
K6 O5O 2.68(2) 2_665
K6 O12O 2.718(15) 2_665
K6 O9O 2.74(2) 2_665
K6 C5 3.38(2) 2_665
K6 C6 3.439(18) 2_665
K6 C7 3.50(2) 1_455
K6 C3 3.51(2) 2_665
K6 K6 4.131(17) 2_665
