#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:48:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006193.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_7006193
loop_
_publ_author_name
'Errington, R. John'
'Petkar, Sagar S.'
'Middleton, Paul S.'
'McFarlane, William'
'Clegg, William'
'Coxall, Robert A.'
'Harrington, Ross W.'
_publ_section_title
;
 Non-aqueous synthetic methodology for TiW(5) polyoxometalates:
 protonolysis of [(MeO)TiW(5)O(18)](3-) with alcohols, water and
 phenols.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5211
_journal_page_last               5222
_journal_paper_doi               10.1039/b709732h
_journal_year                    2007
_chemical_formula_moiety         '3 C16 H36 N +,C7 H5 O20 Ti W5 3-'
_chemical_formula_sum            'C55 H113 N3 O20 Ti W5'
_chemical_formula_weight         2103.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.533(3)
_cell_length_b                   17.1813(19)
_cell_length_c                   17.4145(19)
_cell_measurement_reflns_used    6956
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.26
_cell_volume                     7041.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6882
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23179
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.310
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.225
_refine_diff_density_min         -3.446
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8973
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.116
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+16.1280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                6296
_reflns_number_total             8973
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b709732h.txt
_cod_data_source_block           rje302_(TBA)3[13]
_cod_original_cell_volume        7041.1(13)
_cod_database_code               7006193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.191648(15) 0.34599(2) 0.297211(16) 0.03839(12) Uani 1 1 d . . .
W2 W 0.313882(15) 0.34614(2) 0.390083(17) 0.04070(12) Uani 1 1 d . . .
W3 W 0.302291(19) 0.2500 0.22569(2) 0.03504(14) Uani 1 2 d S . .
Ti Ti 0.20815(9) 0.2500 0.45205(9) 0.0346(5) Uani 1 2 d S . .
O1 O 0.1651(4) 0.2500 0.5422(4) 0.044(2) Uani 1 2 d S . .
C1 C 0.1099(6) 0.2500 0.5632(6) 0.042(3) Uani 1 2 d S . .
C2 C 0.0647(6) 0.2500 0.5120(7) 0.053(4) Uani 1 2 d S . .
H2 H 0.0721 0.2500 0.4584 0.063 Uiso 1 2 calc SR . .
C3 C 0.0090(7) 0.2500 0.5376(8) 0.067(4) Uani 1 2 d S . .
H3 H -0.0211 0.2500 0.5013 0.080 Uiso 1 2 calc SR . .
C4 C -0.0037(8) 0.2500 0.6163(9) 0.077(5) Uani 1 2 d S . .
H4 H -0.0421 0.2500 0.6332 0.092 Uiso 1 2 calc SR . .
C5 C 0.0390(8) 0.2500 0.6672(7) 0.065(4) Uani 1 2 d S . .
H5 H 0.0303 0.2500 0.7204 0.078 Uiso 1 2 calc SR . .
C6 C 0.0978(7) 0.2500 0.6436(6) 0.050(4) Uani 1 2 d S . .
C7 C 0.1427(8) 0.2500 0.7003(6) 0.056(4) Uani 1 2 d S . .
H7 H 0.1806 0.2500 0.6813 0.067 Uiso 1 2 calc SR . .
O2 O 0.1372(6) 0.2500 0.7691(5) 0.091(4) Uani 1 2 d S . .
O3 O 0.1645(3) 0.3289(4) 0.3953(3) 0.0388(14) Uani 1 1 d . . .
O4 O 0.2651(3) 0.3291(4) 0.4723(3) 0.0453(16) Uani 1 1 d . . .
O5 O 0.1560(3) 0.2500 0.2641(4) 0.047(2) Uani 1 2 d S . .
O6 O 0.1469(3) 0.4149(5) 0.2598(4) 0.062(2) Uani 1 1 d . . .
O7 O 0.3517(4) 0.2500 0.4158(4) 0.051(2) Uani 1 2 d S . .
O8 O 0.3605(3) 0.4138(4) 0.4236(4) 0.0601(19) Uani 1 1 d . . .
O9 O 0.2544(3) 0.4045(4) 0.3403(3) 0.0470(16) Uani 1 1 d . . .
O10 O 0.2447(2) 0.3270(4) 0.2118(3) 0.0417(15) Uani 1 1 d . . .
O11 O 0.3416(3) 0.3250(4) 0.2862(3) 0.0403(14) Uani 1 1 d . . .
O12 O 0.3379(4) 0.2500 0.1402(4) 0.052(3) Uani 1 2 d S . .
O13 O 0.2525(3) 0.2500 0.3444(3) 0.0309(17) Uani 1 2 d S . .
N1 N 0.3159(3) 0.5040(4) 1.0954(3) 0.0382(17) Uani 1 1 d . . .
C8 C 0.2768(4) 0.5694(6) 1.1189(4) 0.045(2) Uani 1 1 d . . .
H8A H 0.2522 0.5827 1.0746 0.054 Uiso 1 1 calc R . .
H8B H 0.3001 0.6158 1.1308 0.054 Uiso 1 1 calc R . .
C9 C 0.2387(4) 0.5518(6) 1.1882(5) 0.051(3) Uani 1 1 d . . .
H9A H 0.2621 0.5324 1.2314 0.061 Uiso 1 1 calc R . .
H9B H 0.2106 0.5112 1.1746 0.061 Uiso 1 1 calc R . .
C10 C 0.2079(6) 0.6273(8) 1.2117(6) 0.070(3) Uani 1 1 d . . .
H10A H 0.2365 0.6670 1.2260 0.084 Uiso 1 1 calc R . .
H10B H 0.1863 0.6474 1.1671 0.084 Uiso 1 1 calc R . .
C11 C 0.1670(7) 0.6154(10) 1.2792(8) 0.095(5) Uani 1 1 d . . .
H11A H 0.1488 0.6650 1.2920 0.142 Uiso 1 1 calc R . .
H11B H 0.1882 0.5964 1.3238 0.142 Uiso 1 1 calc R . .
H11C H 0.1379 0.5773 1.2649 0.142 Uiso 1 1 calc R . .
C12 C 0.3531(4) 0.4781(6) 1.1626(4) 0.046(2) Uani 1 1 d . . .
H12A H 0.3286 0.4517 1.2008 0.055 Uiso 1 1 calc R . .
H12B H 0.3807 0.4392 1.1434 0.055 Uiso 1 1 calc R . .
C13 C 0.3855(4) 0.5420(6) 1.2029(5) 0.046(2) Uani 1 1 d . . .
H13A H 0.4115 0.5675 1.1658 0.055 Uiso 1 1 calc R . .
H13B H 0.3585 0.5817 1.2218 0.055 Uiso 1 1 calc R . .
C14 C 0.4197(5) 0.5109(7) 1.2696(5) 0.065(3) Uani 1 1 d . . .
H14A H 0.4450 0.4689 1.2512 0.078 Uiso 1 1 calc R . .
H14B H 0.3935 0.4883 1.3082 0.078 Uiso 1 1 calc R . .
C15 C 0.4550(6) 0.5736(8) 1.3070(6) 0.074(4) Uani 1 1 d . . .
H15A H 0.4769 0.5512 1.3494 0.112 Uiso 1 1 calc R . .
H15B H 0.4299 0.6145 1.3269 0.112 Uiso 1 1 calc R . .
H15C H 0.4810 0.5960 1.2690 0.112 Uiso 1 1 calc R . .
C16 C 0.3529(4) 0.5378(6) 1.0303(4) 0.044(2) Uani 1 1 d . . .
H16A H 0.3274 0.5596 0.9905 0.053 Uiso 1 1 calc R . .
H16B H 0.3756 0.5813 1.0514 0.053 Uiso 1 1 calc R . .
C17 C 0.3930(4) 0.4806(6) 0.9923(5) 0.047(2) Uani 1 1 d . . .
H17A H 0.3709 0.4384 0.9676 0.057 Uiso 1 1 calc R . .
H17B H 0.4181 0.4569 1.0314 0.057 Uiso 1 1 calc R . .
C18 C 0.4288(4) 0.5224(7) 0.9321(5) 0.055(3) Uani 1 1 d . . .
H18A H 0.4031 0.5501 0.8963 0.066 Uiso 1 1 calc R . .
H18B H 0.4525 0.5620 0.9581 0.066 Uiso 1 1 calc R . .
C19 C 0.4668(5) 0.4693(8) 0.8865(5) 0.070(3) Uani 1 1 d . . .
H19A H 0.4883 0.4999 0.8489 0.105 Uiso 1 1 calc R . .
H19B H 0.4437 0.4305 0.8597 0.105 Uiso 1 1 calc R . .
H19C H 0.4933 0.4429 0.9213 0.105 Uiso 1 1 calc R . .
C20 C 0.2836(4) 0.4335(6) 1.0681(4) 0.048(2) Uani 1 1 d . . .
H20A H 0.2600 0.4143 1.1112 0.058 Uiso 1 1 calc R . .
H20B H 0.3115 0.3922 1.0557 0.058 Uiso 1 1 calc R . .
C21 C 0.2453(4) 0.4447(7) 0.9989(5) 0.054(3) Uani 1 1 d . . .
H21A H 0.2135 0.4799 1.0124 0.065 Uiso 1 1 calc R . .
H21B H 0.2671 0.4687 0.9565 0.065 Uiso 1 1 calc R . .
C22 C 0.2222(7) 0.3672(9) 0.9735(8) 0.096(5) Uani 1 1 d . . .
H22A H 0.2015 0.3427 1.0167 0.115 Uiso 1 1 calc R . .
H22B H 0.2541 0.3326 0.9592 0.115 Uiso 1 1 calc R . .
C23 C 0.1817(8) 0.3762(12) 0.9044(9) 0.120(7) Uani 1 1 d . . .
H23A H 0.1679 0.3248 0.8887 0.180 Uiso 1 1 calc R . .
H23B H 0.2021 0.4005 0.8616 0.180 Uiso 1 1 calc R . .
H23C H 0.1494 0.4090 0.9191 0.180 Uiso 1 1 calc R . .
N2 N 0.5217(5) 0.2602(9) 0.3987(5) 0.068(4) Uani 0.50 1 d PDU A -1
C24 C 0.4862(6) 0.235(3) 0.3266(7) 0.068(10) Uani 0.50 1 d PDU A -1
H24A H 0.4610 0.1917 0.3420 0.081 Uiso 0.50 1 calc PR A -1
H24B H 0.4615 0.2793 0.3119 0.081 Uiso 0.50 1 calc PR A -1
C25 C 0.5193(7) 0.2098(14) 0.2557(8) 0.071(7) Uani 0.50 1 d PDU A -1
H25A H 0.5530 0.2436 0.2493 0.085 Uiso 0.50 1 calc PR A -1
H25B H 0.5327 0.1556 0.2625 0.085 Uiso 0.50 1 calc PR A -1
C26 C 0.4825(14) 0.215(2) 0.1844(10) 0.075(8) Uani 0.50 1 d PDU A -1
H26A H 0.5017 0.1873 0.1417 0.090 Uiso 0.50 1 calc PR A -1
H26B H 0.4459 0.1881 0.1943 0.090 Uiso 0.50 1 calc PR A -1
C27 C 0.4710(14) 0.297(2) 0.1608(13) 0.071(6) Uani 0.50 1 d PDU A -1
H27A H 0.4470 0.2978 0.1147 0.106 Uiso 0.50 1 calc PR A -1
H27B H 0.5070 0.3238 0.1497 0.106 Uiso 0.50 1 calc PR A -1
H27C H 0.4514 0.3247 0.2025 0.106 Uiso 0.50 1 calc PR A -1
C28 C 0.4810(6) 0.240(4) 0.4650(7) 0.063(8) Uani 0.50 1 d PDU A -1
H28A H 0.4492 0.2775 0.4643 0.075 Uiso 0.50 1 calc PR A -1
H28B H 0.4646 0.1877 0.4545 0.075 Uiso 0.50 1 calc PR A -1
C29 C 0.5058(8) 0.239(4) 0.5458(7) 0.086(12) Uani 0.50 1 d PDU A -1
H29A H 0.5375 0.2010 0.5481 0.103 Uiso 0.50 1 calc PR A -1
H29B H 0.5210 0.2909 0.5584 0.103 Uiso 0.50 1 calc PR A -1
C30 C 0.4611(10) 0.2164(17) 0.6042(10) 0.108(13) Uani 0.50 1 d PDU A -1
H30A H 0.4435 0.1664 0.5888 0.129 Uiso 0.50 1 calc PR A -1
H30B H 0.4794 0.2088 0.6548 0.129 Uiso 0.50 1 calc PR A -1
C31 C 0.4155(10) 0.2773(15) 0.6113(16) 0.099(12) Uani 0.50 1 d PDU A -1
H31A H 0.3880 0.2613 0.6506 0.149 Uiso 0.50 1 calc PR A -1
H31B H 0.3959 0.2832 0.5619 0.149 Uiso 0.50 1 calc PR A -1
H31C H 0.4327 0.3270 0.6261 0.149 Uiso 0.50 1 calc PR A -1
C32 C 0.5698(8) 0.2001(11) 0.3950(11) 0.069(5) Uani 0.50 1 d PDU A -1
H32A H 0.5956 0.2157 0.3528 0.083 Uiso 0.50 1 calc PR A -1
H32B H 0.5917 0.2042 0.4434 0.083 Uiso 0.50 1 calc PR A -1
C33 C 0.5551(9) 0.1148(10) 0.3833(12) 0.087(7) Uani 0.50 1 d PDU A -1
H33A H 0.5500 0.1041 0.3278 0.104 Uiso 0.50 1 calc PR A -1
H33B H 0.5190 0.1025 0.4099 0.104 Uiso 0.50 1 calc PR A -1
C34 C 0.6027(13) 0.0638(13) 0.4151(16) 0.104(10) Uani 0.50 1 d PDU A -1
H34A H 0.6386 0.0761 0.3881 0.125 Uiso 0.50 1 calc PR A -1
H34B H 0.6081 0.0755 0.4703 0.125 Uiso 0.50 1 calc PR A -1
C35 C 0.5896(17) -0.0219(13) 0.406(3) 0.126(18) Uani 0.50 1 d PDU A -1
H35A H 0.6215 -0.0528 0.4251 0.190 Uiso 0.50 1 calc PR A -1
H35B H 0.5836 -0.0335 0.3512 0.190 Uiso 0.50 1 calc PR A -1
H35C H 0.5552 -0.0348 0.4346 0.190 Uiso 0.50 1 calc PR A -1
C36 C 0.5513(8) 0.3390(12) 0.4144(12) 0.070(5) Uani 0.50 1 d PDU A -1
H36A H 0.5736 0.3339 0.4623 0.085 Uiso 0.50 1 calc PR A -1
H36B H 0.5786 0.3490 0.3722 0.085 Uiso 0.50 1 calc PR A -1
C37 C 0.5127(8) 0.4105(11) 0.4222(13) 0.078(5) Uani 0.50 1 d PDU A -1
H37A H 0.4971 0.4248 0.3713 0.094 Uiso 0.50 1 calc PR A -1
H37B H 0.4805 0.3984 0.4568 0.094 Uiso 0.50 1 calc PR A -1
C38 C 0.5471(9) 0.4782(12) 0.4547(9) 0.073(6) Uani 0.50 1 d PDU A -1
H38A H 0.5617 0.4643 0.5062 0.087 Uiso 0.50 1 calc PR A -1
H38B H 0.5225 0.5246 0.4601 0.087 Uiso 0.50 1 calc PR A -1
C39 C 0.5972(11) 0.4970(18) 0.4009(14) 0.059(8) Uani 0.50 1 d PDU A -1
H39A H 0.6188 0.5409 0.4218 0.089 Uiso 0.50 1 calc PR A -1
H39B H 0.5825 0.5107 0.3500 0.089 Uiso 0.50 1 calc PR A -1
H39C H 0.6219 0.4514 0.3967 0.089 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O3 W1 O5 89.5(3) . . ?
O3 W1 O6 104.4(3) . . ?
O3 W1 O9 89.3(2) . . ?
O3 W1 O10 153.0(3) . . ?
O3 W1 O13 76.9(2) . . ?
O5 W1 O6 102.0(4) . . ?
O5 W1 O9 152.5(3) . . ?
O5 W1 O10 84.8(3) . . ?
O5 W1 O13 76.7(2) . . ?
O6 W1 O9 104.9(4) . . ?
O6 W1 O10 102.6(3) . . ?
O6 W1 O13 178.2(3) . . ?
O9 W1 O10 84.0(2) . . ?
O9 W1 O13 76.3(2) . . ?
O10 W1 O13 76.1(2) . . ?
O4 W2 O7 88.3(3) . . ?
O4 W2 O8 104.0(3) . . ?
O4 W2 O9 88.8(3) . . ?
O4 W2 O11 152.7(3) . . ?
O4 W2 O13 76.6(2) . . ?
O7 W2 O8 102.0(4) . . ?
O7 W2 O9 152.2(3) . . ?
O7 W2 O11 84.4(3) . . ?
O7 W2 O13 76.0(2) . . ?
O8 W2 O9 105.5(3) . . ?
O8 W2 O11 103.2(3) . . ?
O8 W2 O13 178.0(3) . . ?
O9 W2 O11 85.6(2) . . ?
O9 W2 O13 76.4(2) . . ?
O11 W2 O13 76.1(2) . . ?
O10 W3 O10 87.8(4) . 7_565 ?
O10 W3 O11 86.9(3) . . ?
O10 W3 O11 152.1(2) 7_565 . ?
O10 W3 O11 86.9(3) 7_565 7_565 ?
O10 W3 O11 152.1(2) . 7_565 ?
O10 W3 O12 103.8(3) . . ?
O10 W3 O12 103.8(3) 7_565 . ?
O10 W3 O13 76.11(18) . . ?
O10 W3 O13 76.11(18) 7_565 . ?
O11 W3 O11 85.1(4) . 7_565 ?
O11 W3 O12 104.1(3) . . ?
O11 W3 O12 104.1(3) 7_565 . ?
O11 W3 O13 76.00(19) . . ?
O11 W3 O13 76.00(19) 7_565 . ?
O12 W3 O13 179.8(4) . . ?
O1 Ti O3 98.0(3) . . ?
O1 Ti O3 98.0(3) . 7_565 ?
O1 Ti O4 102.8(2) . . ?
O1 Ti O4 102.8(2) . 7_565 ?
O1 Ti O13 176.3(3) . . ?
O3 Ti O3 87.1(4) . 7_565 ?
O3 Ti O4 88.2(3) . . ?
O3 Ti O4 159.1(2) 7_565 . ?
O3 Ti O4 88.2(3) 7_565 7_565 ?
O3 Ti O4 159.1(2) . 7_565 ?
O3 Ti O13 79.3(2) . . ?
O3 Ti O13 79.3(2) 7_565 . ?
O4 Ti O4 88.9(4) . 7_565 ?
O4 Ti O13 79.8(2) . . ?
O4 Ti O13 79.8(2) 7_565 . ?
Ti O1 C1 138.6(7) . . ?
O1 C1 C2 124.4(9) . . ?
O1 C1 C6 117.2(12) . . ?
C2 C1 C6 118.4(12) . . ?
C1 C2 C3 121.3(11) . . ?
C2 C3 C4 121.1(15) . . ?
C3 C4 C5 119.1(15) . . ?
C4 C5 C6 122.0(12) . . ?
C1 C6 C5 118.0(13) . . ?
C1 C6 C7 121.5(13) . . ?
C5 C6 C7 120.4(11) . . ?
C6 C7 O2 126.8(16) . . ?
W1 O3 Ti 113.2(3) . . ?
W2 O4 Ti 113.4(3) . . ?
W1 O5 W1 116.6(4) . 7_565 ?
W2 O7 W2 117.8(4) . 7_565 ?
W1 O9 W2 117.2(3) . . ?
W1 O10 W3 118.0(3) . . ?
W2 O11 W3 118.4(3) . . ?
W1 O13 W1 89.9(2) . 7_565 ?
W1 O13 W2 89.977(17) . . ?
W1 O13 W2 179.3(3) 7_565 . ?
W1 O13 W2 89.977(17) 7_565 7_565 ?
W1 O13 W2 179.3(3) . 7_565 ?
W1 O13 W3 89.77(17) . . ?
W1 O13 W3 89.77(17) 7_565 . ?
W1 O13 Ti 90.5(2) . . ?
W1 O13 Ti 90.5(2) 7_565 . ?
W2 O13 W2 90.1(2) . 7_565 ?
W2 O13 W3 89.5(2) . . ?
W2 O13 W3 89.5(2) 7_565 . ?
W2 O13 Ti 90.20(18) . . ?
W2 O13 Ti 90.20(18) 7_565 . ?
W3 O13 Ti 179.6(3) . . ?
C8 N1 C12 111.1(6) . . ?
C8 N1 C16 105.3(6) . . ?
C8 N1 C20 112.1(7) . . ?
C12 N1 C16 110.4(6) . . ?
C12 N1 C20 107.3(7) . . ?
C16 N1 C20 110.7(6) . . ?
N1 C8 C9 115.0(7) . . ?
C8 C9 C10 108.6(8) . . ?
C9 C10 C11 112.8(11) . . ?
N1 C12 C13 115.7(7) . . ?
C12 C13 C14 111.7(8) . . ?
C13 C14 C15 111.9(10) . . ?
N1 C16 C17 115.4(7) . . ?
C16 C17 C18 109.8(8) . . ?
C17 C18 C19 113.9(10) . . ?
N1 C20 C21 116.7(8) . . ?
C20 C21 C22 109.6(9) . . ?
C21 C22 C23 111.3(13) . . ?
C24 N2 C28 101.9(14) . . ?
C24 N2 C32 100.1(16) . . ?
C24 N2 C36 128(2) . . ?
C28 N2 C32 110(2) . . ?
C28 N2 C36 110(2) . . ?
C32 N2 C36 105.3(13) . . ?
N2 C24 C25 117.1(11) . . ?
C24 C25 C26 110.9(13) . . ?
C25 C26 C27 112.3(14) . . ?
N2 C28 C29 117.2(14) . . ?
C28 C29 C30 110.9(14) . . ?
C29 C30 C31 112.1(17) . . ?
N2 C32 C33 119.1(14) . . ?
C32 C33 C34 109.7(14) . . ?
C33 C34 C35 111.7(16) . . ?
N2 C36 C37 116.6(13) . . ?
C36 C37 C38 109.1(11) . . ?
C37 C38 C39 109.9(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.847(5) . ?
W1 O5 1.939(4) . ?
W1 O6 1.713(7) . ?
W1 O9 1.937(7) . ?
W1 O10 1.969(5) . ?
W1 O13 2.334(5) . ?
W2 O4 1.859(5) . ?
W2 O7 1.929(4) . ?
W2 O8 1.702(7) . ?
W2 O9 1.928(6) . ?
W2 O11 1.957(5) . ?
W2 O13 2.334(5) . ?
W3 O10 1.908(6) . ?
W3 O10 1.908(6) 7_565 ?
W3 O11 1.905(6) . ?
W3 O11 1.905(6) 7_565 ?
W3 O12 1.709(7) . ?
W3 O13 2.377(6) . ?
Ti O1 1.869(7) . ?
Ti O3 1.968(6) . ?
Ti O3 1.968(6) 7_565 ?
Ti O4 1.941(7) . ?
Ti O4 1.941(7) 7_565 ?
Ti O13 2.145(6) . ?
O1 C1 1.349(15) . ?
C1 C2 1.389(18) . ?
C1 C6 1.429(13) . ?
C2 C3 1.382(19) . ?
C3 C4 1.40(2) . ?
C4 C5 1.34(2) . ?
C5 C6 1.44(2) . ?
C6 C7 1.45(2) . ?
C7 O2 1.206(13) . ?
O5 W1 1.939(4) 7_565 ?
O7 W2 1.929(4) 7_565 ?
O13 W1 2.334(5) 7_565 ?
O13 W2 2.334(5) 7_565 ?
N1 C8 1.509(11) . ?
N1 C12 1.527(10) . ?
N1 C16 1.543(10) . ?
N1 C20 1.507(12) . ?
C8 C9 1.532(12) . ?
C9 C10 1.543(16) . ?
C10 C11 1.532(15) . ?
C12 C13 1.510(14) . ?
C13 C14 1.510(13) . ?
C14 C15 1.508(16) . ?
C16 C17 1.516(12) . ?
C17 C18 1.524(12) . ?
C18 C19 1.505(14) . ?
C20 C21 1.517(12) . ?
C21 C22 1.504(17) . ?
C22 C23 1.543(17) . ?
N2 C24 1.567(15) . ?
N2 C28 1.541(16) . ?
N2 C32 1.535(15) . ?
N2 C36 1.548(15) . ?
C24 C25 1.524(14) . ?
C25 C26 1.515(15) . ?
C26 C27 1.504(15) . ?
C28 C29 1.523(14) . ?
C29 C30 1.512(16) . ?
C30 C31 1.504(16) . ?
C32 C33 1.520(15) . ?
C33 C34 1.526(16) . ?
C34 C35 1.512(16) . ?
C36 C37 1.534(15) . ?
C37 C38 1.527(14) . ?
C38 C39 1.539(15) . ?
