# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti4PO3CCDC1027996
_database_code_depnum_ccdc_archive 'CCDC 1027996'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

#=======================================================================

# 2. CHEMICAL DATA

#
#Formula: Ti4O(EtO)12((CH3)3-C-PO3)
#

_chemical_formula_moiety         'C28 H69 O16 P Ti4'
_chemical_formula_sum            'C28 H69 O16 P Ti4'
_chemical_formula_weight         884.40
_chemical_melting_point          'not measured'
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'
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'

#=======================================================================

# 3. CRYSTAL DATA

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7705(12)
_cell_length_b                   11.6006(12)
_cell_length_c                   20.017(2)
_cell_angle_alpha                80.035(4)
_cell_angle_beta                 89.067(5)
_cell_angle_gamma                63.258(4)
_cell_volume                     2194.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8415
_cell_measurement_temperature    113(2)
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.88
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_process_details   
;
The semi-empirical multiscan method of R.H. Blessing, (1995) 
implemented in SADABS (Bruker) was used for absorption correction.
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.18
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.24
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             936
_exptl_special_details           
;
 Data was collected with the combination of ω and φ scans in 
 0.3° increments and with 40 seconds exposure per frame. 
 Crystal-to-detector distance was 61 mm.
 30578 full and partial reflections were collected. 
;

#=======================================================================

# 4. EXPERIMENTAL DATA

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30578
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.001
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992


#=======================================================================

# 5. REFINEMENT DATA

_reflns_Friedel_coverage         0.000
_reflns_number_gt                6127
_reflns_number_total             9504
_reflns_threshold_expression     'I > 4σ(I)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.092
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_number_parameters     735
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1058P)²+1.7847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1982
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Most of the ethyl moieties on the surface of the Ti4PO3-cluster show
 significant disordered. Main disorder is present on Ti4 atom site and its
 closest  neighbors including one of the oxygen atoms of PO3- group, O4;
 two conformations are assigned with occupancies 52.2% and 47.8%.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#=======================================================================

# 6. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ti1 Ti 0.33132(7) 0.85237(6) 0.33480(3) 0.04339(19) Uani 1 1 d . . . . .
Ti2 Ti 0.11515(7) 0.89961(7) 0.21183(3) 0.0489(2) Uani 1 1 d . . . . .
Ti3 Ti 0.25910(8) 0.62178(7) 0.31190(3) 0.0466(2) Uani 1 1 d . . . . .
Ti4 Ti 0.43481(16) 0.79525(13) 0.18903(6) 0.0441(4) Uani 0.522(2) 1 d . . P A
66
Ti4A Ti 0.51321(17) 0.64765(13) 0.23971(7) 0.0449(5) Uani 0.478(2) 1 d . . P A
65
P1 P 0.26918(13) 0.64203(12) 0.15695(5) 0.0589(3) Uani 1 1 d . . . . .
O1 O 0.3049(2) 0.7648(2) 0.25970(11) 0.0390(5) Uani 1 1 d . . . . .
O2 O 0.1462(4) 0.7789(3) 0.14622(14) 0.0698(9) Uani 1 1 d . . . . .
O3 O 0.2607(3) 0.5641(3) 0.22438(14) 0.0663(8) Uani 1 1 d . . . . .
O4 O 0.3899(7) 0.6799(6) 0.1428(3) 0.0521(15) Uani 0.522(2) 1 d . . P A 66
O4A O 0.4263(8) 0.6111(7) 0.1640(3) 0.0526(17) Uani 0.478(2) 1 d . . P A 65
O5 O 0.5989(6) 0.6602(6) 0.2217(3) 0.0552(13) Uani 0.522(2) 1 d . . P A 66
O5A O 0.6888(17) 0.5104(15) 0.2448(8) 0.054(3) Uani 0.478(2) 1 d . . P A 65
O6 O 0.5047(15) 0.8694(15) 0.1213(5) 0.062(3) Uani 0.522(2) 1 d D . P A 66
O6A O 0.5402(7) 0.7685(6) 0.1820(3) 0.0588(16) Uani 0.478(2) 1 d D . P A 65
O7 O 0.4271(5) 0.9049(5) 0.2580(2) 0.0429(11) Uani 0.522(2) 1 d D . P A 66
O7A O 0.3837(6) 0.9686(6) 0.2922(4) 0.0615(16) Uani 0.478(2) 1 d . . P A 65
O8 O 0.2337(7) 0.9464(6) 0.1532(3) 0.0487(14) Uani 0.522(2) 1 d D . P A 66
O8A O 0.1735(9) 1.0087(7) 0.1585(4) 0.067(2) Uani 0.478(2) 1 d D . P A 65
O9 O 0.1368(3) 0.9764(3) 0.28858(15) 0.0605(7) Uani 1 1 d . . . . .
O10 O -0.0588(3) 1.0084(4) 0.18336(17) 0.0846(11) Uani 1 1 d D . . . .
O11 O 0.0694(3) 0.7738(3) 0.27876(13) 0.0557(7) Uani 1 1 d D . . . .
O12 O 0.2684(3) 0.7186(3) 0.38206(13) 0.0635(8) Uani 1 1 d . . . . .
O13 O 0.2104(8) 0.5041(8) 0.3591(4) 0.0498(16) Uani 0.654(15) 1 d . . P A 58
O13A O 0.151(2) 0.5557(16) 0.3546(8) 0.068(4) Uani 0.346(15) 1 d . . P A 57
O14 O 0.4333(8) 0.5034(5) 0.3453(3) 0.0686(18) Uani 0.522(2) 1 d D . P A 66
O14A O 0.4593(5) 0.5165(5) 0.3049(3) 0.0394(12) Uani 0.478(2) 1 d D . P A 65
O15 O 0.4984(5) 0.7429(5) 0.3784(2) 0.0466(12) Uani 0.522(2) 1 d D . P A 66
O15A O 0.5275(5) 0.7109(5) 0.3268(3) 0.0472(13) Uani 0.478(2) 1 d D . P A 65
O16 O 0.2883(6) 0.9762(12) 0.3894(4) 0.057(3) Uani 0.541(19) 1 d D . P A 60
O16A O 0.3234(10) 0.8920(14) 0.4175(6) 0.061(4) Uani 0.459(19) 1 d D . P A 59
C1 C 0.2576(6) 0.5606(5) 0.0902(2) 0.0733(14) Uani 1 1 d . . . . .
C2 C 0.2607(9) 0.6402(7) 0.0219(2) 0.114(2) Uani 1 1 d . . . . .
H2A H 0.1861 0.7302 0.0175 0.171 Uiso 1 1 calc GR . . . .
H2B H 0.2471 0.6001 -0.0148 0.171 Uiso 1 1 calc GR . . . .
H2C H 0.3510 0.6415 0.0190 0.171 Uiso 1 1 calc GR . . . .
C3 C 0.1212(8) 0.5517(7) 0.0932(3) 0.116(2) Uani 1 1 d . . . . .
H3A H 0.1215 0.4962 0.1362 0.174 Uiso 1 1 calc GR . . . .
H3B H 0.1105 0.5133 0.0551 0.174 Uiso 1 1 calc GR . . . .
H3C H 0.0435 0.6399 0.0904 0.174 Uiso 1 1 calc GR . . . .
C4 C 0.3837(8) 0.4239(6) 0.1016(3) 0.117(2) Uani 1 1 d . . . . .
H4A H 0.4696 0.4332 0.0973 0.176 Uiso 1 1 calc GR . . . .
H4B H 0.3773 0.3750 0.0676 0.176 Uiso 1 1 calc GR . . . .
H4C H 0.3846 0.3762 0.1472 0.176 Uiso 1 1 calc GR . . . .
C5 C -0.1937(10) 1.1025(12) 0.1565(6) 0.143(5) Uani 0.742(16) 1 d D . P B 62
H5A H -0.1941 1.1878 0.1389 0.172 Uiso 0.742(16) 1 calc R . P B 62
H5B H -0.2602 1.1149 0.1925 0.172 Uiso 0.742(16) 1 calc R . P B 62
C5A C -0.1444(17) 1.067(3) 0.1220(7) 0.087(10) Uani 0.258(16) 1 d D . P B 61
H5AA H -0.1292 1.0001 0.0939 0.104 Uiso 0.258(16) 1 calc R . P B 61
H5AB H -0.1225 1.1352 0.0955 0.104 Uiso 0.258(16) 1 calc R . P B 61
C6 C -0.235(2) 1.0564(13) 0.1018(7) 0.181(8) Uani 0.742(16) 1 d D . P B 62
H6A H -0.1686 1.0443 0.0664 0.271 Uiso 0.742(16) 1 calc GR . P B 62
H6B H -0.3284 1.1214 0.0824 0.271 Uiso 0.742(16) 1 calc GR . P B 62
H6C H -0.2356 0.9726 0.1197 0.271 Uiso 0.742(16) 1 calc GR . P B 62
C6A C -0.290(2) 1.127(3) 0.1408(14) 0.096(9) Uani 0.258(16) 1 d D U P B 61
H6AA H -0.3101 1.0585 0.1679 0.144 Uiso 0.258(16) 1 calc R . P B 61
H6AB H -0.3533 1.1662 0.0994 0.144 Uiso 0.258(16) 1 calc R . P B 61
H6AC H -0.3049 1.1944 0.1674 0.144 Uiso 0.258(16) 1 calc R . P B 61
C7 C -0.0677(8) 0.7877(10) 0.2915(4) 0.066(3) Uani 0.730(15) 1 d D . P C 64
H7A H -0.1352 0.8819 0.2860 0.080 Uiso 0.730(15) 1 calc R . P C 64
H7B H -0.0686 0.7445 0.3386 0.080 Uiso 0.730(15) 1 calc R . P C 64
C7A C -0.0345(17) 0.740(2) 0.2599(13) 0.091(10) Uani 0.270(15) 1 d D . P C 63
H7AA H 0.0026 0.6437 0.2667 0.109 Uiso 0.270(15) 1 calc R . P C 63
H7AB H -0.0675 0.7780 0.2115 0.109 Uiso 0.270(15) 1 calc R . P C 63
C8 C -0.1067(9) 0.7250(8) 0.2418(4) 0.079(3) Uani 0.730(15) 1 d D . P C 64
H8A H -0.1150 0.7742 0.1956 0.118 Uiso 0.730(15) 1 calc GR . P C 64
H8B H -0.1961 0.7256 0.2524 0.118 Uiso 0.730(15) 1 calc GR . P C 64
H8C H -0.0347 0.6342 0.2447 0.118 Uiso 0.730(15) 1 calc GR . P C 64
C8A C -0.150(3) 0.797(3) 0.3049(13) 0.128(13) Uani 0.270(15) 1 d D . P C 63
H8AA H -0.1422 0.7284 0.3435 0.192 Uiso 0.270(15) 1 calc GR . P C 63
H8AB H -0.2399 0.8300 0.2791 0.192 Uiso 0.270(15) 1 calc GR . P C 63
H8AC H -0.1447 0.8688 0.3218 0.192 Uiso 0.270(15) 1 calc GR . P C 63
C9 C 0.1859(9) 0.3934(9) 0.3611(6) 0.073(3) Uani 0.654(15) 1 d . . P A 58
H9A H 0.2657 0.3144 0.3864 0.088 Uiso 0.654(15) 1 calc R . P A 58
H9B H 0.1793 0.3794 0.3142 0.088 Uiso 0.654(15) 1 calc R . P A 58
C9A C 0.137(2) 0.4507(19) 0.3969(8) 0.080(6) Uani 0.346(15) 1 d D . P A 57
H9AA H 0.0667 0.4853 0.4301 0.096 Uiso 0.346(15) 1 calc R . P A 57
H9AB H 0.2272 0.3882 0.4223 0.096 Uiso 0.346(15) 1 calc R . P A 57
C10 C 0.0588(10) 0.4095(11) 0.3933(6) 0.080(3) Uani 0.654(15) 1 d . . P A 58
H10A H 0.0619 0.4300 0.4385 0.121 Uiso 0.654(15) 1 calc GR . P A 58
H10B H 0.0502 0.3280 0.3976 0.121 Uiso 0.654(15) 1 calc GR . P A 58
H10C H -0.0216 0.4814 0.3654 0.121 Uiso 0.654(15) 1 calc GR . P A 58
C10A C 0.093(4) 0.383(3) 0.3524(13) 0.139(12) Uani 0.346(15) 1 d D U P A 57
H10D H 0.0099 0.4477 0.3235 0.208 Uiso 0.346(15) 1 calc GR . P A 57
H10E H 0.0711 0.3175 0.3808 0.208 Uiso 0.346(15) 1 calc GR . P A 57
H10F H 0.1684 0.3393 0.3238 0.208 Uiso 0.346(15) 1 calc GR . P A 57
C11 C 0.5251(11) 0.3731(9) 0.3784(5) 0.083(3) Uani 0.522(2) 1 d D . P A 66
H11A H 0.4864 0.3500 0.4209 0.100 Uiso 0.522(2) 1 calc R . P A 66
H11B H 0.6168 0.3673 0.3903 0.100 Uiso 0.522(2) 1 calc R . P A 66
C11A C 0.5199(10) 0.3795(7) 0.3069(4) 0.057(2) Uani 0.478(2) 1 d D . P A 65
H11C H 0.5996 0.3545 0.2778 0.069 Uiso 0.478(2) 1 calc R . P A 65
H11D H 0.4504 0.3582 0.2876 0.069 Uiso 0.478(2) 1 calc R . P A 65
C12 C 0.5419(14) 0.2804(12) 0.3324(7) 0.113(4) Uani 0.522(2) 1 d D . P A 66
H12A H 0.4511 0.3040 0.3102 0.170 Uiso 0.522(2) 1 calc GR . P A 66
H12B H 0.5802 0.1908 0.3588 0.170 Uiso 0.522(2) 1 calc GR . P A 66
H12C H 0.6057 0.2851 0.2978 0.170 Uiso 0.522(2) 1 calc GR . P A 66
C12A C 0.5711(9) 0.2972(8) 0.3785(4) 0.049(2) Uani 0.478(2) 1 d D . P A 65
H12D H 0.6185 0.3341 0.4029 0.073 Uiso 0.478(2) 1 calc GR . P A 65
H12E H 0.6362 0.2065 0.3752 0.073 Uiso 0.478(2) 1 calc GR . P A 65
H12F H 0.4914 0.2982 0.4032 0.073 Uiso 0.478(2) 1 calc GR . P A 65
C13 C 0.6389(12) 0.6479(15) 0.3884(10) 0.085(5) Uani 0.522(2) 1 d D U P A 66
H13A H 0.6839 0.6506 0.3450 0.101 Uiso 0.522(2) 1 calc R . P A 66
H13B H 0.6435 0.5597 0.4015 0.101 Uiso 0.522(2) 1 calc R . P A 66
C13A C 0.6147(17) 0.6199(15) 0.3832(9) 0.074(4) Uani 0.478(2) 1 d D . P A 65
H13C H 0.6945 0.5491 0.3663 0.089 Uiso 0.478(2) 1 calc R . P A 65
H13D H 0.5617 0.5793 0.4101 0.089 Uiso 0.478(2) 1 calc R . P A 65
C14 C 0.7167(19) 0.669(3) 0.4416(13) 0.096(4) Uani 0.522(2) 1 d D U P A 66
H14A H 0.6747 0.6629 0.4850 0.144 Uiso 0.522(2) 1 calc GR . P A 66
H14B H 0.7129 0.7557 0.4288 0.144 Uiso 0.522(2) 1 calc GR . P A 66
H14C H 0.8141 0.6012 0.4461 0.144 Uiso 0.522(2) 1 calc GR . P A 66
C14A C 0.669(2) 0.678(3) 0.4289(15) 0.094(4) Uani 0.478(2) 1 d D . P A 65
H14D H 0.7053 0.7333 0.4016 0.141 Uiso 0.478(2) 1 calc GR . P A 65
H14E H 0.7446 0.6070 0.4601 0.141 Uiso 0.478(2) 1 calc GR . P A 65
H14F H 0.5941 0.7309 0.4551 0.141 Uiso 0.478(2) 1 calc GR . P A 65
C15 C 0.666(3) 0.534(3) 0.2282(12) 0.092(10) Uani 0.522(2) 1 d D . P A 66
H15A H 0.5969 0.5004 0.2249 0.110 Uiso 0.522(2) 1 calc R . P A 66
H15B H 0.7121 0.4981 0.2748 0.110 Uiso 0.522(2) 1 calc R . P A 66
C15A C 0.8052(14) 0.4915(15) 0.2081(7) 0.067(3) Uani 0.478(2) 1 d D . P A 65
H15C H 0.8916 0.4405 0.2382 0.080 Uiso 0.478(2) 1 calc R . P A 65
H15D H 0.8012 0.5772 0.1873 0.080 Uiso 0.478(2) 1 calc R . P A 65
C16 C 0.7742(19) 0.4769(16) 0.1797(10) 0.111(6) Uani 0.522(2) 1 d D . P A 66
H16A H 0.7302 0.5049 0.1334 0.166 Uiso 0.522(2) 1 calc GR . P A 66
H16B H 0.8184 0.3808 0.1917 0.166 Uiso 0.522(2) 1 calc GR . P A 66
H16C H 0.8448 0.5076 0.1821 0.166 Uiso 0.522(2) 1 calc GR . P A 66
C16A C 0.8030(15) 0.4179(16) 0.1542(7) 0.113(5) Uani 0.478(2) 1 d D . P A 65
H16D H 0.8337 0.3254 0.1745 0.169 Uiso 0.478(2) 1 calc GR . P A 65
H16E H 0.8658 0.4243 0.1194 0.169 Uiso 0.478(2) 1 calc GR . P A 65
H16F H 0.7081 0.4556 0.1333 0.169 Uiso 0.478(2) 1 calc GR . P A 65
C17 C 0.6262(16) 0.8343(18) 0.0873(7) 0.076(4) Uani 0.522(2) 1 d D . P A 66
H17A H 0.7061 0.7643 0.1173 0.091 Uiso 0.522(2) 1 calc R . P A 66
H17B H 0.6447 0.9111 0.0744 0.091 Uiso 0.522(2) 1 calc R . P A 66
C17A C 0.497(2) 0.844(2) 0.1169(7) 0.085(10) Uani 0.478(2) 1 d D . P A 65
H17C H 0.4771 0.9360 0.1184 0.102 Uiso 0.478(2) 1 calc R . P A 65
H17D H 0.4108 0.8449 0.1007 0.102 Uiso 0.478(2) 1 calc R . P A 65
C18 C 0.6089(14) 0.7862(14) 0.0250(6) 0.099(4) Uani 0.522(2) 1 d D . P A 66
H18A H 0.5778 0.7184 0.0376 0.148 Uiso 0.522(2) 1 calc GR . P A 66
H18B H 0.6982 0.7492 0.0042 0.148 Uiso 0.522(2) 1 calc GR . P A 66
H18C H 0.5393 0.8597 -0.0075 0.148 Uiso 0.522(2) 1 calc GR . P A 66
C18A C 0.607(2) 0.792(2) 0.0688(9) 0.121(7) Uani 0.478(2) 1 d D . P A 65
H18D H 0.6980 0.7706 0.0900 0.182 Uiso 0.478(2) 1 calc GR . P A 65
H18E H 0.5863 0.8575 0.0272 0.182 Uiso 0.478(2) 1 calc GR . P A 65
H18F H 0.6092 0.7118 0.0575 0.182 Uiso 0.478(2) 1 calc GR . P A 65
C19 C 0.4493(17) 1.0163(13) 0.2461(7) 0.101(4) Uani 0.522(2) 1 d D U P A 66
H19A H 0.3562 1.0888 0.2294 0.121 Uiso 0.522(2) 1 calc R . P A 66
H19B H 0.5055 1.0051 0.2060 0.121 Uiso 0.522(2) 1 calc R . P A 66
C19A C 0.5051(14) 0.9834(13) 0.2696(8) 0.084(3) Uani 0.478(2) 1 d D U P A 65
H19C H 0.5634 0.9163 0.2429 0.100 Uiso 0.478(2) 1 calc R . P A 65
H19D H 0.5627 0.9834 0.3077 0.100 Uiso 0.478(2) 1 calc R . P A 65
C20 C 0.5083(17) 1.0751(16) 0.2882(8) 0.140(5) Uani 0.522(2) 1 d D U P A 66
H20A H 0.5912 1.0055 0.3154 0.210 Uiso 0.522(2) 1 calc GR . P A 66
H20B H 0.4387 1.1223 0.3185 0.210 Uiso 0.522(2) 1 calc GR . P A 66
H20C H 0.5340 1.1365 0.2586 0.210 Uiso 0.522(2) 1 calc GR . P A 66
C20A C 0.4249(18) 1.1192(13) 0.2256(9) 0.140(5) Uani 0.478(2) 1 d D . P A 65
H20D H 0.3771 1.1127 0.1863 0.210 Uiso 0.478(2) 1 calc GR . P A 65
H20E H 0.4900 1.1543 0.2099 0.210 Uiso 0.478(2) 1 calc GR . P A 65
H20F H 0.3562 1.1781 0.2524 0.210 Uiso 0.478(2) 1 calc GR . P A 65
C21 C 0.1933(11) 1.0155(9) 0.0853(4) 0.074(3) Uani 0.522(2) 1 d D . P A 66
H21A H 0.1158 1.0024 0.0681 0.089 Uiso 0.522(2) 1 calc R . P A 66
H21B H 0.2726 0.9768 0.0570 0.089 Uiso 0.522(2) 1 calc R . P A 66
C21A C 0.1286(16) 1.1140(12) 0.1007(5) 0.103(4) Uani 0.478(2) 1 d D U P A 65
H21C H 0.1918 1.1554 0.0969 0.124 Uiso 0.478(2) 1 calc R . P A 65
H21D H 0.0331 1.1817 0.1055 0.124 Uiso 0.478(2) 1 calc R . P A 65
C22 C 0.1470(16) 1.1636(11) 0.0761(7) 0.128(6) Uani 0.522(2) 1 d D U P A 66
H22A H 0.0458 1.2118 0.0660 0.192 Uiso 0.522(2) 1 calc GR . P A 66
H22B H 0.1937 1.1898 0.0385 0.192 Uiso 0.522(2) 1 calc GR . P A 66
H22C H 0.1718 1.1837 0.1181 0.192 Uiso 0.522(2) 1 calc GR . P A 66
C22A C 0.131(2) 1.0563(19) 0.0389(5) 0.182(7) Uani 0.478(2) 1 d D U P A 65
H22D H 0.2272 0.9923 0.0336 0.273 Uiso 0.478(2) 1 calc GR . P A 65
H22E H 0.0975 1.1264 -0.0014 0.273 Uiso 0.478(2) 1 calc GR . P A 65
H22F H 0.0715 1.0125 0.0441 0.273 Uiso 0.478(2) 1 calc GR . P A 65
C23 C 0.0553(5) 1.1090(5) 0.2955(3) 0.0762(14) Uani 1 1 d . . . . .
H23A H 0.0199 1.1645 0.2499 0.091 Uiso 1 1 calc R . . . .
H23B H 0.1144 1.1396 0.3170 0.091 Uiso 1 1 calc R . . . .
C24 C -0.0633(5) 1.1240(6) 0.3372(3) 0.0989(19) Uani 1 1 d . . . . .
H24A H -0.1247 1.0983 0.3147 0.148 Uiso 1 1 calc GR . . . .
H24B H -0.1154 1.2159 0.3424 0.148 Uiso 1 1 calc GR . . . .
H24C H -0.0286 1.0678 0.3820 0.148 Uiso 1 1 calc GR . . . .
C25 C 0.2787(5) 0.6724(5) 0.4537(2) 0.0698(13) Uani 1 1 d . . . . .
H25A H 0.3377 0.7009 0.4769 0.084 Uiso 1 1 calc R . . . .
H25B H 0.3231 0.5752 0.4633 0.084 Uiso 1 1 calc R . . . .
C26 C 0.1385(6) 0.7247(6) 0.4802(3) 0.0885(17) Uani 1 1 d . . . . .
H26A H 0.0921 0.8208 0.4677 0.133 Uiso 1 1 calc GR . . . .
H26B H 0.1474 0.6987 0.5298 0.133 Uiso 1 1 calc GR . . . .
H26C H 0.0833 0.6894 0.4605 0.133 Uiso 1 1 calc GR . . . .
C27 C 0.351(2) 0.998(2) 0.4432(10) 0.096(7) Uani 0.541(19) 1 d D . P A 60
H27A H 0.3752 1.0699 0.4264 0.115 Uiso 0.541(19) 1 calc R . P A 60
H27B H 0.4386 0.9176 0.4598 0.115 Uiso 0.541(19) 1 calc R . P A 60
C27A C 0.3466(19) 0.978(2) 0.4521(10) 0.056(5) Uani 0.459(19) 1 d D . P A 59
H27C H 0.3544 1.0478 0.4192 0.067 Uiso 0.459(19) 1 calc R . P A 59
H27D H 0.4338 0.9286 0.4818 0.067 Uiso 0.459(19) 1 calc R . P A 59
C28 C 0.260(2) 1.032(3) 0.5014(12) 0.083(6) Uani 0.541(19) 1 d D . P A 60
H28A H 0.1865 1.1227 0.4893 0.125 Uiso 0.541(19) 1 calc GR . P A 60
H28B H 0.3164 1.0236 0.5416 0.125 Uiso 0.541(19) 1 calc GR . P A 60
H28C H 0.2177 0.9724 0.5114 0.125 Uiso 0.541(19) 1 calc GR . P A 60
C28A C 0.223(2) 1.036(3) 0.4941(14) 0.075(6) Uani 0.459(19) 1 d D U P A 59
H28D H 0.1398 1.0934 0.4639 0.112 Uiso 0.459(19) 1 calc GR . P A 59
H28E H 0.2411 1.0866 0.5237 0.112 Uiso 0.459(19) 1 calc GR . P A 59
H28F H 0.2093 0.9649 0.5221 0.112 Uiso 0.459(19) 1 calc GR . P A 59


#=======================================================================

# 7. MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ti1 Ti2 3.2173(10) . ?
Ti1 Ti3 3.2062(10) . ?
Ti1 Ti4 3.1771(14) . ?
Ti1 O1 2.043(2) . ?
Ti1 O7 1.997(5) . ?
Ti1 O7A 1.771(6) . ?
Ti1 O9 2.050(3) . ?
Ti1 O12 2.044(3) . ?
Ti1 O15 1.796(5) . ?
Ti1 O15A 2.035(5) . ?
Ti1 O16 1.845(7) . ?
Ti1 O16A 1.784(7) . ?
Ti2 Ti3 3.1896(10) . ?
Ti2 Ti4 3.1491(17) . ?
Ti2 O1 2.052(2) . ?
Ti2 O2 2.000(3) . ?
Ti2 O8 1.912(6) . ?
Ti2 O8A 1.833(8) . ?
Ti2 O9 1.970(3) . ?
Ti2 O10 1.756(3) . ?
Ti2 O11 2.029(3) . ?
Ti3 Ti4A 3.1827(18) . ?
Ti3 O1 2.051(2) . ?
Ti3 O3 1.978(3) . ?
Ti3 O11 2.030(3) . ?
Ti3 O12 1.974(3) . ?
Ti3 O13 1.792(8) . ?
Ti3 O13A 1.790(18) . ?
Ti3 O14 1.805(6) . ?
Ti3 O14A 1.960(5) . ?
Ti4 O1 2.072(3) . ?
Ti4 O4 1.976(7) . ?
Ti4 O5 1.788(6) . ?
Ti4 O6 1.814(11) . ?
Ti4 O7 2.010(5) . ?
Ti4 O8 2.116(7) . ?
Ti4A O1 2.111(3) . ?
Ti4A O4A 1.994(7) . ?
Ti4A O5A 1.834(14) . ?
Ti4A O6A 1.783(6) . ?
Ti4A O14A 2.107(6) . ?
Ti4A O15A 2.037(6) . ?
P1 O2 1.523(3) . ?
P1 O3 1.515(3) . ?
P1 O4 1.557(7) . ?
P1 O4A 1.568(8) . ?
P1 C1 1.801(5) . ?
O5 C15 1.30(3) . ?
O5A C15A 1.392(17) . ?
O6 C17 1.388(9) . ?
O6A C17A 1.394(10) . ?
O7 C19 1.397(9) . ?
O7A C19A 1.448(14) . ?
O8 C21 1.417(7) . ?
O8A C21A 1.435(9) . ?
O9 C23 1.418(5) . ?
O10 C5 1.410(8) . ?
O10 C5A 1.417(9) . ?
O11 C7 1.435(6) . ?
O11 C7A 1.415(10) . ?
O12 C25 1.429(5) . ?
O13 C9 1.417(12) . ?
O13A C9A 1.43(2) . ?
O14 C11 1.425(8) . ?
O14A C11A 1.414(7) . ?
O15 C13 1.406(9) . ?
O15A C13A 1.415(10) . ?
O16 C27 1.395(9) . ?
O16A C27A 1.412(9) . ?
C1 C2 1.521(7) . ?
C1 C3 1.518(8) . ?
C1 C4 1.535(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.453(9) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.478(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.496(7) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.493(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.451(12) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.494(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.483(9) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.532(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.481(9) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.490(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.491(10) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.494(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.498(9) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.488(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.478(9) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.525(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.535(9) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.499(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.474(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.479(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.499(9) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.508(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?

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
Ti3 Ti1 Ti2 59.54(2) . . ?
Ti4 Ti1 Ti2 59.00(3) . . ?
Ti4 Ti1 Ti3 75.42(3) . . ?
O1 Ti1 Ti2 38.31(7) . . ?
O1 Ti1 Ti3 38.55(6) . . ?
O1 Ti1 Ti4 39.78(7) . . ?
O1 Ti1 O9 74.16(10) . . ?
O1 Ti1 O12 74.66(10) . . ?
O7 Ti1 Ti2 81.56(14) . . ?
O7 Ti1 Ti3 113.07(14) . . ?
O7 Ti1 Ti4 37.70(14) . . ?
O7 Ti1 O1 76.67(15) . . ?
O7 Ti1 O9 92.97(16) . . ?
O7 Ti1 O12 147.94(17) . . ?
O7A Ti1 Ti2 94.0(2) . . ?
O7A Ti1 Ti3 142.6(2) . . ?
O7A Ti1 O1 104.2(2) . . ?
O7A Ti1 O9 86.3(2) . . ?
O7A Ti1 O12 178.7(2) . . ?
O7A Ti1 O15A 87.6(2) . . ?
O9 Ti1 Ti2 35.98(8) . . ?
O9 Ti1 Ti3 85.07(9) . . ?
O9 Ti1 Ti4 88.07(8) . . ?
O12 Ti1 Ti2 84.78(8) . . ?
O12 Ti1 Ti3 36.32(8) . . ?
O12 Ti1 Ti4 111.11(9) . . ?
O12 Ti1 O9 92.76(13) . . ?
O15 Ti1 Ti2 145.18(16) . . ?
O15 Ti1 Ti3 94.50(16) . . ?
O15 Ti1 Ti4 94.07(16) . . ?
O15 Ti1 O1 106.90(17) . . ?
O15 Ti1 O7 89.3(2) . . ?
O15 Ti1 O9 177.65(18) . . ?
O15 Ti1 O12 85.54(18) . . ?
O15A Ti1 Ti2 113.17(16) . . ?
O15A Ti1 Ti3 80.79(15) . . ?
O15A Ti1 O1 76.70(17) . . ?
O15A Ti1 O9 147.68(18) . . ?
O15A Ti1 O12 92.78(17) . . ?
O16 Ti1 Ti2 120.1(3) . . ?
O16 Ti1 Ti3 140.4(3) . . ?
O16 Ti1 O1 158.4(3) . . ?
O16 Ti1 O9 84.2(3) . . ?
O16 Ti1 O12 106.5(4) . . ?
O16A Ti1 Ti2 137.4(3) . . ?
O16A Ti1 Ti3 119.3(4) . . ?
O16A Ti1 O1 157.5(3) . . ?
O16A Ti1 O9 104.2(4) . . ?
O16A Ti1 O12 83.0(4) . . ?
Ti3 Ti2 Ti1 60.06(2) . . ?
Ti4 Ti2 Ti1 59.86(3) . . ?
Ti4 Ti2 Ti3 76.04(3) . . ?
O1 Ti2 Ti1 38.13(7) . . ?
O1 Ti2 Ti3 38.97(6) . . ?
O1 Ti2 Ti4 40.44(7) . . ?
O2 Ti2 Ti1 125.60(10) . . ?
O2 Ti2 Ti3 79.48(8) . . ?
O2 Ti2 Ti4 77.12(11) . . ?
O2 Ti2 O1 87.53(11) . . ?
O2 Ti2 O11 86.67(12) . . ?
O8 Ti2 Ti1 86.35(18) . . ?
O8 Ti2 Ti3 116.66(19) . . ?
O8 Ti2 Ti4 40.94(19) . . ?
O8 Ti2 O1 80.81(19) . . ?
O8 Ti2 O2 80.8(2) . . ?
O8 Ti2 O9 97.0(2) . . ?
O8 Ti2 O11 154.2(2) . . ?
O8A Ti2 Ti1 90.6(3) . . ?
O8A Ti2 Ti3 136.5(3) . . ?
O8A Ti2 O1 98.0(3) . . ?
O8A Ti2 O2 96.5(3) . . ?
O8A Ti2 O9 86.8(3) . . ?
O8A Ti2 O11 173.3(3) . . ?
O9 Ti2 Ti1 37.71(8) . . ?
O9 Ti2 Ti3 86.80(9) . . ?
O9 Ti2 Ti4 90.28(8) . . ?
O9 Ti2 O1 75.70(10) . . ?
O9 Ti2 O2 163.22(12) . . ?
O9 Ti2 O11 88.51(13) . . ?
O10 Ti2 Ti1 137.66(12) . . ?
O10 Ti2 Ti3 133.22(14) . . ?
O10 Ti2 Ti4 148.97(13) . . ?
O10 Ti2 O1 170.50(14) . . ?
O10 Ti2 O2 96.32(15) . . ?
O10 Ti2 O8 108.3(2) . . ?
O10 Ti2 O8A 90.2(3) . . ?
O10 Ti2 O9 100.13(14) . . ?
O10 Ti2 O11 95.34(15) . . ?
O11 Ti2 Ti1 82.74(8) . . ?
O11 Ti2 Ti3 38.22(8) . . ?
O11 Ti2 Ti4 114.22(8) . . ?
O11 Ti2 O1 76.16(10) . . ?
Ti2 Ti3 Ti1 60.40(2) . . ?
Ti4A Ti3 Ti1 60.49(3) . . ?
Ti4A Ti3 Ti2 76.23(3) . . ?
O1 Ti3 Ti1 38.37(7) . . ?
O1 Ti3 Ti2 38.98(7) . . ?
O1 Ti3 Ti4A 40.82(7) . . ?
O3 Ti3 Ti1 125.47(10) . . ?
O3 Ti3 Ti2 79.82(8) . . ?
O3 Ti3 Ti4A 75.71(11) . . ?
O3 Ti3 O1 87.23(11) . . ?
O3 Ti3 O11 87.50(12) . . ?
O11 Ti3 Ti1 83.01(8) . . ?
O11 Ti3 Ti2 38.19(7) . . ?
O11 Ti3 Ti4A 114.36(8) . . ?
O11 Ti3 O1 76.14(10) . . ?
O12 Ti3 Ti1 37.83(8) . . ?
O12 Ti3 Ti2 86.64(9) . . ?
O12 Ti3 Ti4A 91.53(9) . . ?
O12 Ti3 O1 75.99(10) . . ?
O12 Ti3 O3 163.21(12) . . ?
O12 Ti3 O11 87.95(13) . . ?
O13 Ti3 Ti1 139.9(3) . . ?
O13 Ti3 Ti2 138.7(2) . . ?
O13 Ti3 O1 176.7(3) . . ?
O13 Ti3 O3 94.6(3) . . ?
O13 Ti3 O11 101.2(3) . . ?
O13 Ti3 O12 102.1(3) . . ?
O13A Ti3 Ti1 132.7(6) . . ?
O13A Ti3 Ti2 119.0(6) . . ?
O13A Ti3 O1 156.3(6) . . ?
O13A Ti3 O3 98.0(6) . . ?
O13A Ti3 O11 81.0(6) . . ?
O13A Ti3 O12 97.2(6) . . ?
O14 Ti3 Ti1 89.1(2) . . ?
O14 Ti3 Ti2 137.2(2) . . ?
O14 Ti3 O1 98.4(2) . . ?
O14 Ti3 O3 98.2(2) . . ?
O14 Ti3 O11 172.0(2) . . ?
O14 Ti3 O12 85.0(2) . . ?
O14A Ti3 Ti1 86.65(15) . . ?
O14A Ti3 Ti2 116.03(17) . . ?
O14A Ti3 Ti4A 40.18(16) . . ?
O14A Ti3 O1 80.49(17) . . ?
O14A Ti3 O3 78.6(2) . . ?
O14A Ti3 O11 153.31(19) . . ?
O14A Ti3 O12 98.79(18) . . ?
Ti2 Ti4 Ti1 61.13(3) . . ?
O1 Ti4 Ti1 39.14(7) . . ?
O1 Ti4 Ti2 39.97(7) . . ?
O1 Ti4 O8 75.77(18) . . ?
O4 Ti4 Ti1 121.8(2) . . ?
O4 Ti4 Ti2 79.1(2) . . ?
O4 Ti4 O1 83.0(2) . . ?
O4 Ti4 O7 158.6(2) . . ?
O4 Ti4 O8 87.1(3) . . ?
O5 Ti4 Ti1 94.33(18) . . ?
O5 Ti4 Ti2 139.8(2) . . ?
O5 Ti4 O1 100.7(2) . . ?
O5 Ti4 O4 90.3(3) . . ?
O5 Ti4 O6 95.6(5) . . ?
O5 Ti4 O7 95.7(2) . . ?
O5 Ti4 O8 175.8(3) . . ?
O6 Ti4 Ti1 135.3(5) . . ?
O6 Ti4 Ti2 124.4(4) . . ?
O6 Ti4 O1 163.1(4) . . ?
O6 Ti4 O4 101.7(6) . . ?
O6 Ti4 O7 98.1(5) . . ?
O6 Ti4 O8 88.1(4) . . ?
O7 Ti4 Ti1 37.40(13) . . ?
O7 Ti4 Ti2 83.17(14) . . ?
O7 Ti4 O1 75.73(15) . . ?
O7 Ti4 O8 85.6(2) . . ?
O8 Ti4 Ti1 84.26(16) . . ?
O8 Ti4 Ti2 36.32(16) . . ?
Ti3 Ti4A Ti1 60.12(3) . . ?
O1 Ti4A Ti1 38.47(7) . . ?
O1 Ti4A Ti3 39.44(7) . . ?
O4A Ti4A Ti1 122.3(2) . . ?
O4A Ti4A Ti3 79.4(2) . . ?
O4A Ti4A O1 84.1(2) . . ?
O4A Ti4A O14A 86.5(3) . . ?
O4A Ti4A O15A 158.6(3) . . ?
O5A Ti4A Ti1 136.7(5) . . ?
O5A Ti4A Ti3 123.4(6) . . ?
O5A Ti4A O1 162.0(5) . . ?
O5A Ti4A O4A 99.1(6) . . ?
O5A Ti4A O14A 86.6(6) . . ?
O5A Ti4A O15A 99.2(5) . . ?
O6A Ti4A Ti1 93.3(2) . . ?
O6A Ti4A Ti3 137.5(2) . . ?
O6A Ti4A O1 98.8(2) . . ?
O6A Ti4A O4A 90.6(3) . . ?
O6A Ti4A O5A 98.9(6) . . ?
O6A Ti4A O14A 174.1(3) . . ?
O6A Ti4A O15A 97.3(3) . . ?
O14A Ti4A Ti1 84.03(15) . . ?
O14A Ti4A Ti3 36.87(14) . . ?
O14A Ti4A O1 75.83(16) . . ?
O15A Ti4A Ti1 37.77(15) . . ?
O15A Ti4A Ti3 81.37(15) . . ?
O15A Ti4A O1 75.17(17) . . ?
O15A Ti4A O14A 83.7(2) . . ?
O2 P1 O4 99.5(3) . . ?
O2 P1 O4A 125.2(3) . . ?
O2 P1 C1 108.6(2) . . ?
O3 P1 O2 109.11(18) . . ?
O3 P1 O4 122.6(3) . . ?
O3 P1 O4A 99.3(3) . . ?
O3 P1 C1 108.4(2) . . ?
O4 P1 C1 107.9(3) . . ?
O4A P1 C1 105.1(3) . . ?
Ti1 O1 Ti2 103.57(10) . . ?
Ti1 O1 Ti3 103.08(10) . . ?
Ti1 O1 Ti4 101.08(11) . . ?
Ti1 O1 Ti4A 101.54(11) . . ?
Ti2 O1 Ti4 99.59(10) . . ?
Ti2 O1 Ti4A 141.80(12) . . ?
Ti3 O1 Ti2 102.05(10) . . ?
Ti3 O1 Ti4 142.52(13) . . ?
Ti3 O1 Ti4A 99.74(10) . . ?
P1 O2 Ti2 121.51(17) . . ?
P1 O3 Ti3 122.71(18) . . ?
P1 O4 Ti4 127.1(4) . . ?
P1 O4A Ti4A 124.7(4) . . ?
C15 O5 Ti4 140.9(16) . . ?
C15A O5A Ti4A 132.9(13) . . ?
C17 O6 Ti4 138.4(12) . . ?
C17A O6A Ti4A 141.3(15) . . ?
Ti1 O7 Ti4 104.9(2) . . ?
C19 O7 Ti1 127.2(8) . . ?
C19 O7 Ti4 125.9(7) . . ?
C19A O7A Ti1 142.6(7) . . ?
Ti2 O8 Ti4 102.7(2) . . ?
C21 O8 Ti2 124.1(6) . . ?
C21 O8 Ti4 125.5(6) . . ?
C21A O8A Ti2 141.7(9) . . ?
Ti2 O9 Ti1 106.31(12) . . ?
C23 O9 Ti1 125.8(3) . . ?
C23 O9 Ti2 124.9(3) . . ?
C5 O10 Ti2 174.8(8) . . ?
C5A O10 Ti2 139.8(10) . . ?
Ti2 O11 Ti3 103.58(11) . . ?
C7 O11 Ti2 125.9(4) . . ?
C7 O11 Ti3 130.2(4) . . ?
C7A O11 Ti2 119.6(10) . . ?
C7A O11 Ti3 116.3(9) . . ?
Ti3 O12 Ti1 105.85(12) . . ?
C25 O12 Ti1 125.9(3) . . ?
C25 O12 Ti3 124.8(3) . . ?
C9 O13 Ti3 148.7(7) . . ?
C9A O13A Ti3 150.1(15) . . ?
C11 O14 Ti3 148.1(7) . . ?
Ti3 O14A Ti4A 102.9(2) . . ?
C11A O14A Ti3 122.1(5) . . ?
C11A O14A Ti4A 124.9(5) . . ?
C13 O15 Ti1 158.9(8) . . ?
Ti1 O15A Ti4A 104.4(2) . . ?
C13A O15A Ti1 123.4(9) . . ?
C13A O15A Ti4A 119.7(8) . . ?
C27 O16 Ti1 138.5(11) . . ?
C27A O16A Ti1 140.4(12) . . ?
C2 C1 P1 109.1(4) . . ?
C2 C1 C4 110.3(5) . . ?
C3 C1 P1 108.7(4) . . ?
C3 C1 C2 109.6(5) . . ?
C3 C1 C4 111.6(5) . . ?
C4 C1 P1 107.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O10 C5 H5A 110.0 . . ?
O10 C5 H5B 110.0 . . ?
O10 C5 C6 108.7(10) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
O10 C5A H5AA 110.3 . . ?
O10 C5A H5AB 110.3 . . ?
O10 C5A C6A 107.0(16) . . ?
H5AA C5A H5AB 108.6 . . ?
C6A C5A H5AA 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O11 C7 H7A 110.1 . . ?
O11 C7 H7B 110.1 . . ?
O11 C7 C8 108.0(6) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
O11 C7A H7AA 110.6 . . ?
O11 C7A H7AB 110.6 . . ?
O11 C7A C8A 106(2) . . ?
H7AA C7A H7AB 108.7 . . ?
C8A C7A H7AA 110.6 . . ?
C8A C7A H7AB 110.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O13 C9 H9A 109.2 . . ?
O13 C9 H9B 109.2 . . ?
O13 C9 C10 112.0(10) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
O13A C9A H9AA 110.1 . . ?
O13A C9A H9AB 110.1 . . ?
O13A C9A C10A 108.1(16) . . ?
H9AA C9A H9AB 108.4 . . ?
C10A C9A H9AA 110.1 . . ?
C10A C9A H9AB 110.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O14 C11 H11A 109.8 . . ?
O14 C11 H11B 109.8 . . ?
O14 C11 C12 109.3(8) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
O14A C11A H11C 108.8 . . ?
O14A C11A H11D 108.8 . . ?
O14A C11A C12A 113.8(7) . . ?
H11C C11A H11D 107.7 . . ?
C12A C11A H11C 108.8 . . ?
C12A C11A H11D 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O15 C13 H13A 109.1 . . ?
O15 C13 H13B 109.1 . . ?
O15 C13 C14 112.5(11) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
O15A C13A H13C 108.7 . . ?
O15A C13A H13D 108.7 . . ?
O15A C13A C14A 114.4(15) . . ?
H13C C13A H13D 107.6 . . ?
C14A C13A H13C 108.7 . . ?
C14A C13A H13D 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O5 C15 H15A 107.7 . . ?
O5 C15 H15B 107.7 . . ?
O5 C15 C16 119(2) . . ?
H15A C15 H15B 107.1 . . ?
C16 C15 H15A 107.7 . . ?
C16 C15 H15B 107.7 . . ?
O5A C15A H15C 110.4 . . ?
O5A C15A H15D 110.4 . . ?
O5A C15A C16A 106.7(12) . . ?
H15C C15A H15D 108.6 . . ?
C16A C15A H15C 110.4 . . ?
C16A C15A H15D 110.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O6 C17 H17A 110.0 . . ?
O6 C17 H17B 110.0 . . ?
O6 C17 C18 108.7(11) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
O6A C17A H17C 109.4 . . ?
O6A C17A H17D 109.4 . . ?
O6A C17A C18A 111.0(13) . . ?
H17C C17A H17D 108.0 . . ?
C18A C17A H17C 109.4 . . ?
C18A C17A H17D 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
O7 C19 H19A 103.7 . . ?
O7 C19 H19B 103.7 . . ?
O7 C19 C20 134.1(13) . . ?
H19A C19 H19B 105.3 . . ?
C20 C19 H19A 103.7 . . ?
C20 C19 H19B 103.7 . . ?
O7A C19A H19C 112.5 . . ?
O7A C19A H19D 112.5 . . ?
O7A C19A C20A 96.2(11) . . ?
H19C C19A H19D 110.0 . . ?
C20A C19A H19C 112.5 . . ?
C20A C19A H19D 112.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O8 C21 H21A 108.6 . . ?
O8 C21 H21B 108.6 . . ?
O8 C21 C22 114.7(8) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
O8A C21A H21C 110.2 . . ?
O8A C21A H21D 110.2 . . ?
O8A C21A C22A 107.4(9) . . ?
H21C C21A H21D 108.5 . . ?
C22A C21A H21C 110.2 . . ?
C22A C21A H21D 110.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O9 C23 H23A 109.3 . . ?
O9 C23 H23B 109.3 . . ?
O9 C23 C24 111.4(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 H25A 109.6 . . ?
O12 C25 H25B 109.6 . . ?
O12 C25 C26 110.2(4) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O16 C27 H27A 108.9 . . ?
O16 C27 H27B 108.9 . . ?
O16 C27 C28 113.2(17) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
O16A C27A H27C 110.3 . . ?
O16A C27A H27D 110.3 . . ?
O16A C27A C28A 106.9(16) . . ?
H27C C27A H27D 108.6 . . ?
C28A C27A H27C 110.3 . . ?
C28A C27A H27D 110.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti2 O8A C21A -157.0(11) . . . . ?
Ti1 Ti2 O10 C5A 150(2) . . . . ?
Ti1 Ti3 O13 C9 -172.0(9) . . . . ?
Ti1 Ti3 O13A C9A -111(3) . . . . ?
Ti1 Ti3 O14 C11 154.1(12) . . . . ?
Ti1 Ti4 O5 C15 110.4(16) . . . . ?
Ti1 Ti4 O6 C17 118.5(16) . . . . ?
Ti1 Ti4A O5A C15A -114.5(14) . . . . ?
Ti1 Ti4A O6A C17A -106.1(15) . . . . ?
Ti1 O7 C19 C20 51(2) . . . . ?
Ti1 O7A C19A C20A 169.1(11) . . . . ?
Ti1 O9 C23 C24 -107.6(4) . . . . ?
Ti1 O12 C25 C26 109.5(4) . . . . ?
Ti1 O15 C13 C14 147.3(19) . . . . ?
Ti1 O15A C13A C14A -71(2) . . . . ?
Ti1 O16 C27 C28 -131.1(19) . . . . ?
Ti1 O16A C27A C28A 133.8(19) . . . . ?
Ti2 Ti1 O7A C19A -124.3(13) . . . . ?
Ti2 Ti1 O15 C13 31(3) . . . . ?
Ti2 Ti1 O16 C27 -176.0(18) . . . . ?
Ti2 Ti1 O16A C27A -105.9(15) . . . . ?
Ti2 Ti3 O13 C9 87.0(12) . . . . ?
Ti2 Ti3 O13A C9A 174(2) . . . . ?
Ti2 Ti3 O14 C11 -164.0(11) . . . . ?
Ti2 Ti4 O5 C15 61.8(16) . . . . ?
Ti2 Ti4 O6 C17 -159.6(14) . . . . ?
Ti2 O8 C21 C22 98.5(10) . . . . ?
Ti2 O8A C21A C22A -72.8(17) . . . . ?
Ti2 O9 C23 C24 94.8(5) . . . . ?
Ti2 O10 C5A C6A 167.5(14) . . . . ?
Ti2 O11 C7 C8 87.6(7) . . . . ?
Ti2 O11 C7A C8A -113.8(16) . . . . ?
Ti3 Ti1 O7A C19A -82.6(13) . . . . ?
Ti3 Ti1 O15 C13 70(2) . . . . ?
Ti3 Ti1 O16 C27 106.6(18) . . . . ?
Ti3 Ti1 O16A C27A 178.4(16) . . . . ?
Ti3 Ti2 O8A C21A 158.6(10) . . . . ?
Ti3 Ti2 O10 C5A -120(2) . . . . ?
Ti3 Ti4A O5A C15A 165.4(13) . . . . ?
Ti3 Ti4A O6A C17A -58.6(16) . . . . ?
Ti3 O11 C7 C8 -84.3(7) . . . . ?
Ti3 O11 C7A C8A 120.6(16) . . . . ?
Ti3 O12 C25 C26 -94.6(5) . . . . ?
Ti3 O13 C9 C10 -135.1(10) . . . . ?
Ti3 O13A C9A C10A -102(3) . . . . ?
Ti3 O14 C11 C12 68.1(16) . . . . ?
Ti3 O14A C11A C12A -91.2(8) . . . . ?
Ti4 Ti1 O7A C19A -70.1(13) . . . . ?
Ti4 Ti1 O15 C13 -6(2) . . . . ?
Ti4 Ti1 O16 C27 -99.0(19) . . . . ?
Ti4 Ti1 O16A C27A 40(3) . . . . ?
Ti4 Ti2 O8A C21A 148.5(12) . . . . ?
Ti4 Ti2 O10 C5A 37(2) . . . . ?
Ti4 O5 C15 C16 101(3) . . . . ?
Ti4 O6 C17 C18 93(2) . . . . ?
Ti4 O7 C19 C20 -148.0(16) . . . . ?
Ti4 O8 C21 C22 -117.5(9) . . . . ?
Ti4A Ti3 O13 C9 -65.2(13) . . . . ?
Ti4A Ti3 O13A C9A 23(4) . . . . ?
Ti4A Ti3 O14 C11 -149.2(12) . . . . ?
Ti4A O5A C15A C16A -96.2(17) . . . . ?
Ti4A O6A C17A C18A -104(2) . . . . ?
Ti4A O14A C11A C12A 129.3(7) . . . . ?
Ti4A O15A C13A C14A 152.7(15) . . . . ?
O1 Ti1 O7A C19A -86.9(13) . . . . ?
O1 Ti1 O15 C13 33(2) . . . . ?
O1 Ti1 O16 C27 -179.6(17) . . . . ?
O1 Ti1 O16A C27A -172.1(12) . . . . ?
O1 Ti2 O8A C21A 165.5(11) . . . . ?
O1 Ti3 O13A C9A -167.8(17) . . . . ?
O1 Ti3 O14 C11 -168.6(12) . . . . ?
O1 Ti4 O5 C15 71.4(16) . . . . ?
O1 Ti4 O6 C17 -179.5(7) . . . . ?
O1 Ti4A O5A C15A -179.2(7) . . . . ?
O1 Ti4A O6A C17A -67.8(15) . . . . ?
O2 Ti2 O8A C21A 77.1(11) . . . . ?
O2 Ti2 O10 C5A -38(2) . . . . ?
O2 P1 O3 Ti3 -58.6(3) . . . . ?
O2 P1 O4 Ti4 56.3(5) . . . . ?
O2 P1 O4A Ti4A 64.3(5) . . . . ?
O2 P1 C1 C2 59.6(5) . . . . ?
O2 P1 C1 C3 -59.8(5) . . . . ?
O2 P1 C1 C4 179.2(4) . . . . ?
O3 Ti3 O13 C9 7.3(12) . . . . ?
O3 Ti3 O13A C9A 91(3) . . . . ?
O3 Ti3 O14 C11 -80.2(12) . . . . ?
O3 P1 O2 Ti2 59.3(3) . . . . ?
O3 P1 O4 Ti4 -63.7(5) . . . . ?
O3 P1 O4A Ti4A -57.0(5) . . . . ?
O3 P1 C1 C2 178.0(4) . . . . ?
O3 P1 C1 C3 58.6(5) . . . . ?
O3 P1 C1 C4 -62.4(5) . . . . ?
O4 Ti4 O5 C15 -11.5(16) . . . . ?
O4 Ti4 O6 C17 -74.9(18) . . . . ?
O4 P1 O2 Ti2 -70.1(3) . . . . ?
O4 P1 O3 Ti3 56.8(4) . . . . ?
O4 P1 O4A Ti4A 91.3(9) . . . . ?
O4 P1 C1 C2 -47.3(5) . . . . ?
O4 P1 C1 C3 -166.7(5) . . . . ?
O4 P1 C1 C4 72.3(5) . . . . ?
O4A Ti4A O5A C15A 82.1(16) . . . . ?
O4A Ti4A O6A C17A 16.3(15) . . . . ?
O4A P1 O2 Ti2 -57.6(4) . . . . ?
O4A P1 O3 Ti3 73.9(3) . . . . ?
O4A P1 O4 Ti4 -101.7(10) . . . . ?
O4A P1 C1 C2 -76.6(5) . . . . ?
O4A P1 C1 C3 164.0(5) . . . . ?
O4A P1 C1 C4 43.0(5) . . . . ?
O5 Ti4 O6 C17 16.6(18) . . . . ?
O5A Ti4A O6A C17A 115.5(16) . . . . ?
O6 Ti4 O5 C15 -113.3(17) . . . . ?
O6A Ti4A O5A C15A -9.9(16) . . . . ?
O7 Ti1 O7A C19A -57.6(12) . . . . ?
O7 Ti1 O15 C13 -43(2) . . . . ?
O7 Ti1 O16 C27 -86.9(19) . . . . ?
O7 Ti1 O16A C27A 15(2) . . . . ?
O7 Ti4 O5 C15 147.9(16) . . . . ?
O7 Ti4 O6 C17 113.2(17) . . . . ?
O7A Ti1 O15 C13 -74(2) . . . . ?
O7A Ti1 O16 C27 -90.6(18) . . . . ?
O7A Ti1 O16A C27A -1.1(18) . . . . ?
O8 Ti2 O8A C21A 124.0(16) . . . . ?
O8 Ti2 O10 C5A 44(2) . . . . ?
O8 Ti4 O6 C17 -161.6(18) . . . . ?
O8A Ti2 O10 C5A 58(2) . . . . ?
O9 Ti1 O7A C19A -159.5(13) . . . . ?
O9 Ti1 O16 C27 -178.4(19) . . . . ?
O9 Ti1 O16A C27A -89.3(17) . . . . ?
O9 Ti2 O8A C21A -119.4(11) . . . . ?
O9 Ti2 O10 C5A 145(2) . . . . ?
O10 Ti2 O8A C21A -19.3(11) . . . . ?
O11 Ti2 O10 C5A -125(2) . . . . ?
O11 Ti3 O13 C9 95.6(12) . . . . ?
O11 Ti3 O13A C9A 177(3) . . . . ?
O12 Ti1 O15 C13 105(2) . . . . ?
O12 Ti1 O16 C27 90.5(18) . . . . ?
O12 Ti1 O16A C27A 179.6(18) . . . . ?
O12 Ti3 O13 C9 -174.1(11) . . . . ?
O12 Ti3 O13A C9A -96(3) . . . . ?
O12 Ti3 O14 C11 116.4(12) . . . . ?
O13 Ti3 O13A C9A 9.1(14) . . . . ?
O13 Ti3 O14 C11 13.6(12) . . . . ?
O13A Ti3 O13 C9 108(3) . . . . ?
O13A Ti3 O14 C11 20.2(14) . . . . ?
O14 Ti3 O13 C9 -90.5(12) . . . . ?
O14 Ti3 O13A C9A -10(3) . . . . ?
O14A Ti3 O13 C9 -72.1(12) . . . . ?
O14A Ti3 O13A C9A 9(3) . . . . ?
O14A Ti3 O14 C11 -121.6(14) . . . . ?
O14A Ti4A O5A C15A 168.0(16) . . . . ?
O15 Ti1 O7A C19A 22.1(13) . . . . ?
O15 Ti1 O16 C27 3.7(19) . . . . ?
O15 Ti1 O16A C27A 92.3(17) . . . . ?
O15A Ti1 O7A C19A -11.3(13) . . . . ?
O15A Ti1 O15 C13 4(2) . . . . ?
O15A Ti1 O16 C27 -15(2) . . . . ?
O15A Ti1 O16A C27A 89.0(18) . . . . ?
O15A Ti4A O5A C15A -108.9(15) . . . . ?
O15A Ti4A O6A C17A -143.9(15) . . . . ?
O16 Ti1 O7A C19A 115.5(13) . . . . ?
O16 Ti1 O15 C13 -149(2) . . . . ?
O16 Ti1 O16A C27A -39.2(15) . . . . ?
O16A Ti1 O7A C19A 96.7(13) . . . . ?
O16A Ti1 O15 C13 -171(2) . . . . ?
O16A Ti1 O16 C27 50.0(18) . . . . ?
C1 P1 O2 Ti2 177.3(2) . . . . ?
C1 P1 O3 Ti3 -176.7(2) . . . . ?
C1 P1 O4 Ti4 169.5(4) . . . . ?
C1 P1 O4A Ti4A -169.1(4) . . . . ?
C5 O10 C5A C6A -19.4(16) . . . . ?
C5A O10 C5 C6 35(2) . . . . ?
C7 O11 C7A C8A -2.4(14) . . . . ?
C7A O11 C7 C8 -4.6(16) . . . . ?
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti10PO3AminoCCDC1027997
_database_code_depnum_ccdc_archive 'CCDC 1027997'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

#=======================================================================

# 2. CHEMICAL DATA

#
#Formula: Ti10-O2-(EtO)32(tBuPO3)2
#

_chemical_formula_moiety         'C68 H172 N2 O40 P2 Ti10'
_chemical_formula_sum            'C68 H172 N2 O40 P2 Ti10'
_chemical_formula_weight         2199.01
_chemical_melting_point          'not measured'
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'
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'

#=======================================================================

# 3. CRYSTAL DATA

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8405(4)
_cell_length_b                   13.7396(5)
_cell_length_c                   17.3724(6)
_cell_angle_alpha                77.9838(10)
_cell_angle_beta                 73.2551(10)
_cell_angle_gamma                88.8981(11)
_cell_volume                     2644.56(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
The semi-empirical multiscan method of R.H. Blessing, (1995) 
implemented in SADABS-2014/2 (Bruker,2014) was used for absorption 
correction. wR2(int) was 0.0650 before and 0.0449 after correction. 
The Ratio of minimum to maximum transmission is 0.9453. 
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.025
_exptl_special_details           
;
 Data was collected with five ω scans in 
 0.5o increments with 40 second  correlated exposures
 per frame. Crystal-to-detector distance was 40 mm.
 45913 full and partial reflection were collected. 
;

#=======================================================================

# 4. EXPERIMENTAL DATA

_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω

#=======================================================================

# 5. REFINEMENT DATA

_reflns_number_gt                7655
_reflns_number_total             10392
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 4σ(I)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.070
_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)+(0.0532P)²+3.1314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1324
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Most of the ethyl moieties on the surface of this titatnium cluster show
 significant disordered. Main disorder is shared by Ti1, Ti1_$1, Ti3 and
 Ti3_$1 ($1= -x, 1-y, -z) atoms sites and their closest neighbors, which
 also includes one of the oxygen atom sites in each of two bridging
 (-NH2-(CH2)2-PO3-) groups, O3 and O3_$1; two conformations are assigned
 with occupancies 65.5% and 34.5%. 
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#=======================================================================

# 6. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ti1 Ti 0.3292(4) 0.8611(3) 0.3161(3) 0.0518(13) Uani 0.6545(18) 1 d . . P A 56
Ti1A Ti 0.3397(6) 0.8465(5) 0.3055(4) 0.0225(8) Uani 0.3455(18) 1 d . . P A 55
Ti2 Ti 0.05678(5) 0.79717(5) 0.34876(4) 0.03742(16) Uani 1 1 d . . . . .
Ti3 Ti 0.23013(8) 0.62670(6) 0.39836(5) 0.0288(3) Uani 0.6545(18) 1 d . . P A
56
Ti3A Ti 0.32295(15) 0.63559(15) 0.32214(10) 0.0353(6) Uani 0.3455(18) 1 d D . P
A 55
Ti4 Ti 0.24225(5) 0.77488(5) 0.17829(3) 0.03628(16) Uani 1 1 d . . . . .
Ti5 Ti 0.03386(6) 0.42239(4) 0.07568(3) 0.03488(16) Uani 1 1 d . . . . .
P1 P 0.06848(8) 0.59997(6) 0.29035(5) 0.0337(2) Uani 1 1 d . . . . .
O1 O 0.22293(18) 0.74828(16) 0.30199(12) 0.0329(5) Uani 1 1 d . . . . .
O2 O -0.0125(2) 0.67382(17) 0.33177(13) 0.0426(6) Uani 1 1 d . . . . .
O3 O 0.1357(5) 0.5496(5) 0.3494(3) 0.0281(11) Uani 0.6545(18) 1 d . . P A 56
O3A O 0.1777(10) 0.5620(9) 0.3222(6) 0.034(2) Uani 0.3455(18) 1 d . . P A 55
O4 O 0.13942(19) 0.65208(17) 0.20293(12) 0.0349(5) Uani 1 1 d . . . . .
O5 O 0.3754(3) 0.7128(3) 0.1479(2) 0.0440(9) Uani 0.6545(18) 1 d D . P A 56
O5A O 0.3653(6) 0.6808(7) 0.1896(5) 0.0440(9) Uani 0.3455(18) 1 d D . P A 55
O6 O 0.2234(6) 0.8242(8) 0.0769(6) 0.0389(15) Uani 0.608(7) 1 d . . P A 20
O6A O 0.2710(11) 0.8201(13) 0.0736(10) 0.057(4) Uani 0.392(7) 1 d . . P A 19
O7 O 0.3291(3) 0.88967(18) 0.19360(16) 0.0562(7) Uani 1 1 d . . . . .
O8 O 0.0880(2) 0.84444(17) 0.22715(15) 0.0430(6) Uani 1 1 d . . . . .
O9 O 0.1638(3) 0.8999(2) 0.3552(2) 0.0701(9) Uani 1 1 d . U . . .
O10 O -0.0760(5) 0.8607(6) 0.3753(4) 0.083(2) Uani 0.785(8) 1 d D U P A 58
O10A O -0.078(2) 0.841(2) 0.3966(13) 0.048(4) Uani 0.215(8) 1 d D U P A 57
O11 O 0.0747(3) 0.6949(3) 0.44645(18) 0.0317(8) Uani 0.6545(18) 1 d D . P A 56
O11A O 0.0408(6) 0.7636(6) 0.4531(4) 0.0431(17) Uani 0.3455(18) 1 d D . P A 55
O12 O 0.3117(3) 0.7459(2) 0.4167(2) 0.0385(8) Uani 0.6545(18) 1 d . . P A 56
O12A O 0.3242(7) 0.8544(6) 0.4195(5) 0.055(2) Uani 0.3455(18) 1 d . . P A 55
O13 O 0.2097(3) 0.5489(3) 0.5001(2) 0.0354(9) Uani 0.6545(18) 1 d D . P A 56
O13A O 0.2863(6) 0.6137(5) 0.4343(4) 0.0462(18) Uani 0.3455(18) 1 d D U P A 55
O14 O 0.3628(4) 0.5740(3) 0.3462(2) 0.0363(8) Uani 0.6545(18) 1 d D . P A 56
O14A O 0.4263(11) 0.5346(9) 0.3110(7) 0.047(3) Uani 0.3455(18) 1 d D . P A 55
O15 O 0.4780(4) 0.8051(3) 0.2730(3) 0.0508(11) Uani 0.6545(18) 1 d . U P A 56
O15A O 0.4390(7) 0.7517(7) 0.3061(5) 0.0472(19) Uani 0.3455(18) 1 d . U P A 55
O16 O 0.3778(5) 0.9659(3) 0.3298(4) 0.0604(14) Uani 0.6545(18) 1 d D . P A 56
O16A O 0.4376(10) 0.9762(8) 0.2778(7) 0.073(3) Uani 0.3455(18) 1 d D . P A 55
O17 O 0.09827(19) 0.53705(16) -0.02338(12) 0.0343(5) Uani 1 1 d . . . . .
O18 O 0.1663(2) 0.41730(18) 0.10655(16) 0.0512(7) Uani 1 1 d . . . . .
O19 O -0.0711(3) 0.34977(18) 0.16982(14) 0.0548(7) Uani 1 1 d . . . . .
O20 O 0.0680(2) 0.32028(17) 0.01724(14) 0.0463(6) Uani 1 1 d . . . . .
N1 N -0.0219(3) 0.5564(2) 0.13536(15) 0.0366(6) Uani 1 1 d . . . . .
H1A H 0.0512 0.5936 0.1310 0.044 Uiso 1 1 calc R . . . .
H1B H -0.0642 0.6004 0.1012 0.044 Uiso 1 1 calc R . . . .
C1 C -0.0232(3) 0.5043(3) 0.28050(18) 0.0370(8) Uani 1 1 d . . . . .
H1C H 0.0270 0.4510 0.2605 0.044 Uiso 1 1 calc R . . . .
H1D H -0.0772 0.4748 0.3354 0.044 Uiso 1 1 calc R . . . .
C2 C -0.0962(3) 0.5418(3) 0.2218(2) 0.0421(8) Uani 1 1 d . . . . .
H2A H -0.1619 0.4930 0.2315 0.051 Uiso 1 1 calc R . . . .
H2B H -0.1306 0.6057 0.2325 0.051 Uiso 1 1 calc R . . . .
C3 C -0.1741(6) 0.9079(5) 0.4111(4) 0.071(2) Uani 0.785(8) 1 d D U P A 58
H3A H -0.2055 0.9440 0.3666 0.085 Uiso 0.785(8) 1 calc R . P A 58
H3B H -0.1477 0.9588 0.4358 0.085 Uiso 0.785(8) 1 calc R . P A 58
C3A C -0.1890(16) 0.8686(14) 0.4351(12) 0.048(4) Uani 0.215(8) 1 d D . P A 57
H3AA H -0.1918 0.8641 0.4933 0.058 Uiso 0.215(8) 1 calc R . P A 57
H3AB H -0.2450 0.8160 0.4352 0.058 Uiso 0.215(8) 1 calc R . P A 57
C4 C -0.2756(6) 0.8475(8) 0.4763(5) 0.133(4) Uani 0.785(8) 1 d D . P A 58
H4A H -0.2969 0.7908 0.4563 0.200 Uiso 0.785(8) 1 calc GR . P A 58
H4B H -0.3437 0.8894 0.4885 0.200 Uiso 0.785(8) 1 calc GR . P A 58
H4C H -0.2521 0.8230 0.5263 0.200 Uiso 0.785(8) 1 calc GR . P A 58
C4A C -0.2402(15) 0.9655(12) 0.4088(10) 0.048(4) Uani 0.215(8) 1 d D . P A 57
H4AA H -0.1787 1.0189 0.3911 0.072 Uiso 0.215(8) 1 calc GR . P A 57
H4AB H -0.3041 0.9793 0.4550 0.072 Uiso 0.215(8) 1 calc GR . P A 57
H4AC H -0.2715 0.9619 0.3630 0.072 Uiso 0.215(8) 1 calc GR . P A 57
C5 C -0.0227(7) 0.6448(5) 0.5106(3) 0.0411(15) Uani 0.6545(18) 1 d D . P A 56
H5A H -0.0024 0.5760 0.5312 0.049 Uiso 0.6545(18) 1 calc R . P A 56
H5B H -0.0914 0.6413 0.4895 0.049 Uiso 0.6545(18) 1 calc R . P A 56
C5A C -0.0017(15) 0.6796(8) 0.5169(7) 0.0411(15) Uani 0.3455(18) 1 d D . P A 55
H5AA H 0.0538 0.6672 0.5505 0.049 Uiso 0.3455(18) 1 calc R . P A 55
H5AB H -0.0027 0.6209 0.4922 0.049 Uiso 0.3455(18) 1 calc R . P A 55
C6 C -0.0539(7) 0.7011(6) 0.5804(4) 0.0493(17) Uani 0.6545(18) 1 d . . P A 56
H6A H 0.0133 0.7021 0.6026 0.074 Uiso 0.6545(18) 1 calc GR . P A 56
H6B H -0.1227 0.6679 0.6240 0.074 Uiso 0.6545(18) 1 calc GR . P A 56
H6C H -0.0723 0.7696 0.5594 0.074 Uiso 0.6545(18) 1 calc GR . P A 56
C6A C -0.1162(13) 0.6885(11) 0.5691(11) 0.069(4) Uani 0.3455(18) 1 d . . P A 55
H6AA H -0.1166 0.7467 0.5936 0.104 Uiso 0.3455(18) 1 calc GR . P A 55
H6AB H -0.1383 0.6284 0.6128 0.104 Uiso 0.3455(18) 1 calc GR . P A 55
H6AC H -0.1729 0.6966 0.5370 0.104 Uiso 0.3455(18) 1 calc GR . P A 55
C7 C 0.2735(5) 0.4720(4) 0.5343(3) 0.0406(13) Uani 0.6545(18) 1 d D . P A 56
H7A H 0.3217 0.4398 0.4906 0.049 Uiso 0.6545(18) 1 calc R . P A 56
H7B H 0.2178 0.4208 0.5757 0.049 Uiso 0.6545(18) 1 calc R . P A 56
C7A C 0.2771(13) 0.5272(7) 0.4947(6) 0.048(3) Uani 0.3455(18) 1 d D U P A 55
H7AA H 0.3149 0.4728 0.4684 0.058 Uiso 0.3455(18) 1 calc R . P A 55
H7AB H 0.1926 0.5074 0.5214 0.058 Uiso 0.3455(18) 1 calc R . P A 55
C8 C 0.3523(10) 0.5147(8) 0.5743(7) 0.050(2) Uani 0.6545(18) 1 d . . P A 56
H8A H 0.4054 0.5671 0.5336 0.076 Uiso 0.6545(18) 1 calc GR . P A 56
H8B H 0.3991 0.4619 0.5956 0.076 Uiso 0.6545(18) 1 calc GR . P A 56
H8C H 0.3039 0.5430 0.6197 0.076 Uiso 0.6545(18) 1 calc GR . P A 56
C8A C 0.331(2) 0.539(2) 0.5566(15) 0.084(8) Uani 0.3455(18) 1 d . U P A 55
H8AA H 0.4158 0.5559 0.5309 0.126 Uiso 0.3455(18) 1 calc GR . P A 55
H8AB H 0.3210 0.4769 0.5979 0.126 Uiso 0.3455(18) 1 calc GR . P A 55
H8AC H 0.2943 0.5928 0.5830 0.126 Uiso 0.3455(18) 1 calc GR . P A 55
C9 C 0.4140(10) 0.5218(7) 0.2853(5) 0.054(3) Uani 0.6545(18) 1 d D . P A 56
H9A H 0.4892 0.5566 0.2496 0.064 Uiso 0.6545(18) 1 calc R . P A 56
H9B H 0.3608 0.5205 0.2508 0.064 Uiso 0.6545(18) 1 calc R . P A 56
C9A C 0.4983(11) 0.4709(9) 0.2711(8) 0.060(3) Uani 0.3455(18) 1 d D . P A 55
H9AA H 0.5820 0.4912 0.2608 0.073 Uiso 0.3455(18) 1 calc R . P A 55
H9AB H 0.4840 0.4720 0.2175 0.073 Uiso 0.3455(18) 1 calc R . P A 55
C10 C 0.4376(8) 0.4171(6) 0.3211(5) 0.066(2) Uani 0.6545(18) 1 d D . P A 56
H10A H 0.4915 0.4182 0.3545 0.099 Uiso 0.6545(18) 1 calc GR . P A 56
H10B H 0.4737 0.3827 0.2765 0.099 Uiso 0.6545(18) 1 calc GR . P A 56
H10C H 0.3632 0.3821 0.3556 0.099 Uiso 0.6545(18) 1 calc GR . P A 56
C10A C 0.4722(16) 0.3692(11) 0.3240(10) 0.083(5) Uani 0.3455(18) 1 d D . P A 55
H10D H 0.4768 0.3708 0.3791 0.124 Uiso 0.3455(18) 1 calc GR . P A 55
H10E H 0.5299 0.3236 0.3000 0.124 Uiso 0.3455(18) 1 calc GR . P A 55
H10F H 0.3926 0.3461 0.3276 0.124 Uiso 0.3455(18) 1 calc GR . P A 55
C11 C 0.5662(8) 0.7422(7) 0.2962(7) 0.079(2) Uani 0.6545(18) 1 d . U P A 56
H11A H 0.5328 0.7051 0.3536 0.094 Uiso 0.6545(18) 1 calc R . P A 56
H11B H 0.5858 0.6928 0.2607 0.094 Uiso 0.6545(18) 1 calc R . P A 56
C11A C 0.5377(10) 0.7528(11) 0.3420(7) 0.046(3) Uani 0.3455(18) 1 d . U P A 55
H11C H 0.5270 0.6971 0.3903 0.055 Uiso 0.3455(18) 1 calc R . P A 55
H11D H 0.5416 0.8163 0.3599 0.055 Uiso 0.3455(18) 1 calc R . P A 55
C12 C 0.6659(8) 0.7919(8) 0.2904(6) 0.090(3) Uani 0.6545(18) 1 d . . P A 56
H12A H 0.6992 0.8295 0.2338 0.135 Uiso 0.6545(18) 1 calc GR . P A 56
H12B H 0.7230 0.7445 0.3051 0.135 Uiso 0.6545(18) 1 calc GR . P A 56
H12C H 0.6482 0.8380 0.3280 0.135 Uiso 0.6545(18) 1 calc GR . P A 56
C12A C 0.6582(14) 0.7411(14) 0.2702(11) 0.075(5) Uani 0.3455(18) 1 d . U P A 55
H12D H 0.6387 0.7083 0.2303 0.113 Uiso 0.3455(18) 1 calc R . P A 55
H12E H 0.7130 0.7008 0.2949 0.113 Uiso 0.3455(18) 1 calc R . P A 55
H12F H 0.6953 0.8071 0.2421 0.113 Uiso 0.3455(18) 1 calc R . P A 55
C13 C 0.4901(6) 0.7109(6) 0.0940(4) 0.0675(19) Uani 0.6545(18) 1 d D U P A 56
H13A H 0.5227 0.7801 0.0707 0.081 Uiso 0.6545(18) 1 calc R . P A 56
H13B H 0.5417 0.6755 0.1254 0.081 Uiso 0.6545(18) 1 calc R . P A 56
C13A C 0.4818(10) 0.6910(12) 0.1358(8) 0.0675(19) Uani 0.3455(18) 1 d D U P A
55
H13C H 0.5361 0.6596 0.1667 0.081 Uiso 0.3455(18) 1 calc R . P A 55
H13D H 0.5052 0.7627 0.1161 0.081 Uiso 0.3455(18) 1 calc R . P A 55
C14 C 0.491(2) 0.6662(15) 0.0326(9) 0.110(5) Uani 0.6545(18) 1 d . U P A 56
H14A H 0.4527 0.5995 0.0553 0.164 Uiso 0.6545(18) 1 calc GR . P A 56
H14B H 0.5724 0.6606 0.0001 0.164 Uiso 0.6545(18) 1 calc GR . P A 56
H14C H 0.4476 0.7056 -0.0026 0.164 Uiso 0.6545(18) 1 calc GR . P A 56
C14A C 0.495(4) 0.644(3) 0.0624(18) 0.110(5) Uani 0.3455(18) 1 d D U P A 55
H14D H 0.4812 0.5720 0.0810 0.164 Uiso 0.3455(18) 1 calc GR . P A 55
H14E H 0.5750 0.6592 0.0248 0.164 Uiso 0.3455(18) 1 calc GR . P A 55
H14F H 0.4374 0.6714 0.0337 0.164 Uiso 0.3455(18) 1 calc GR . P A 55
C15 C 0.1917(7) 0.8636(5) 0.0073(4) 0.0559(15) Uani 0.608(7) 1 d . . P A 20
H15A H 0.1503 0.9258 0.0148 0.067 Uiso 0.608(7) 1 calc R . P A 20
H15B H 0.1352 0.8161 0.0005 0.067 Uiso 0.608(7) 1 calc R . P A 20
C15A C 0.3039(10) 0.8485(8) -0.0108(6) 0.0559(15) Uani 0.392(7) 1 d . . P A 19
H15C H 0.3321 0.7892 -0.0336 0.067 Uiso 0.392(7) 1 calc R . P A 19
H15D H 0.3718 0.8970 -0.0279 0.067 Uiso 0.392(7) 1 calc R . P A 19
C16 C 0.2912(8) 0.8858(8) -0.0683(5) 0.074(3) Uani 0.608(7) 1 d . U P A 20
H16A H 0.3438 0.9377 -0.0645 0.110 Uiso 0.608(7) 1 calc GR . P A 20
H16B H 0.2613 0.9091 -0.1157 0.110 Uiso 0.608(7) 1 calc GR . P A 20
H16C H 0.3350 0.8254 -0.0751 0.110 Uiso 0.608(7) 1 calc GR . P A 20
C16A C 0.2148(19) 0.8926(15) -0.0489(12) 0.098(6) Uani 0.392(7) 1 d . U P A 19
H16D H 0.2521 0.9195 -0.1076 0.147 Uiso 0.392(7) 1 calc GR . P A 19
H16E H 0.1783 0.9464 -0.0224 0.147 Uiso 0.392(7) 1 calc GR . P A 19
H16F H 0.1541 0.8415 -0.0424 0.147 Uiso 0.392(7) 1 calc GR . P A 19
C17 C 0.4076(4) 0.9599(3) 0.1277(3) 0.0647(12) Uani 1 1 d . . . . .
H17A H 0.4371 0.9297 0.0790 0.078 Uiso 1 1 calc R . . . .
H17B H 0.4763 0.9771 0.1447 0.078 Uiso 1 1 calc R . . . .
C18 C 0.3447(5) 1.0514(3) 0.1060(3) 0.0764(14) Uani 1 1 d . . . . .
H18A H 0.2793 1.0346 0.0865 0.115 Uiso 1 1 calc GR . . . .
H18B H 0.3996 1.0999 0.0626 0.115 Uiso 1 1 calc GR . . . .
H18C H 0.3137 1.0801 0.1547 0.115 Uiso 1 1 calc GR . . . .
C19 C -0.0069(4) 0.8556(3) 0.1906(3) 0.0554(10) Uani 1 1 d . . . . .
H19A H -0.0799 0.8224 0.2311 0.066 Uiso 1 1 calc R . . . .
H19B H 0.0122 0.8232 0.1428 0.066 Uiso 1 1 calc R . . . .
C20 C -0.0268(5) 0.9642(3) 0.1632(3) 0.0793(15) Uani 1 1 d . . . . .
H20A H -0.0518 0.9949 0.2112 0.119 Uiso 1 1 calc GR . . . .
H20B H -0.0884 0.9707 0.1351 0.119 Uiso 1 1 calc GR . . . .
H20C H 0.0466 0.9976 0.1253 0.119 Uiso 1 1 calc GR . . . .
C21 C 0.1270(5) 0.9839(4) 0.3918(4) 0.0874(18) Uani 1 1 d . . . . .
H21A H 0.1896 1.0048 0.4132 0.105 Uiso 1 1 calc R . . . .
H21B H 0.0547 0.9650 0.4386 0.105 Uiso 1 1 calc R . . . .
C22 C 0.1028(6) 1.0685(4) 0.3303(4) 0.107(2) Uani 1 1 d . . . . .
H22A H 0.1770 1.0945 0.2887 0.160 Uiso 1 1 calc GR . . . .
H22B H 0.0663 1.1214 0.3580 0.160 Uiso 1 1 calc GR . . . .
H22C H 0.0491 1.0452 0.3036 0.160 Uiso 1 1 calc GR . . . .
C23 C 0.2857(6) 0.7722(5) 0.4947(4) 0.0488(16) Uani 0.6545(18) 1 d . . P A 56
H23A H 0.2498 0.7136 0.5385 0.059 Uiso 0.6545(18) 1 calc R . P A 56
H23B H 0.2279 0.8253 0.4975 0.059 Uiso 0.6545(18) 1 calc R . P A 56
C23A C 0.2764(12) 0.8300(13) 0.5038(8) 0.058(3) Uani 0.3455(18) 1 d . . P A 55
H23C H 0.2500 0.7588 0.5211 0.070 Uiso 0.3455(18) 1 calc R . P A 55
H23D H 0.2067 0.8702 0.5205 0.070 Uiso 0.3455(18) 1 calc R . P A 55
C24 C 0.3969(8) 0.8083(6) 0.5087(5) 0.074(2) Uani 0.6545(18) 1 d . . P A 56
H24A H 0.4567 0.7582 0.5008 0.111 Uiso 0.6545(18) 1 calc GR . P A 56
H24B H 0.3788 0.8192 0.5649 0.111 Uiso 0.6545(18) 1 calc GR . P A 56
H24C H 0.4270 0.8710 0.4694 0.111 Uiso 0.6545(18) 1 calc GR . P A 56
C24A C 0.3664(15) 0.8493(16) 0.5458(10) 0.091(6) Uani 0.3455(18) 1 d . U P A 55
H24D H 0.4261 0.7987 0.5400 0.137 Uiso 0.3455(18) 1 calc GR . P A 55
H24E H 0.3271 0.8461 0.6042 0.137 Uiso 0.3455(18) 1 calc GR . P A 55
H24F H 0.4045 0.9155 0.5203 0.137 Uiso 0.3455(18) 1 calc GR . P A 55
C25 C 0.4797(12) 1.0252(9) 0.3165(10) 0.074(4) Uani 0.6545(18) 1 d D U P A 56
H25A H 0.5416 1.0105 0.2687 0.089 Uiso 0.6545(18) 1 calc R . P A 56
H25B H 0.5092 1.0071 0.3652 0.089 Uiso 0.6545(18) 1 calc R . P A 56
C25A C 0.506(3) 1.0303(18) 0.309(2) 0.084(8) Uani 0.3455(18) 1 d D U P A 55
H25C H 0.5909 1.0172 0.2900 0.101 Uiso 0.3455(18) 1 calc R . P A 55
H25D H 0.4788 1.0183 0.3697 0.101 Uiso 0.3455(18) 1 calc R . P A 55
C26 C 0.4598(19) 1.1339(11) 0.3011(10) 0.110(6) Uani 0.6545(18) 1 d D U P A 56
H26A H 0.5338 1.1711 0.2924 0.165 Uiso 0.6545(18) 1 calc GR . P A 56
H26B H 0.3998 1.1494 0.3486 0.165 Uiso 0.6545(18) 1 calc GR . P A 56
H26C H 0.4326 1.1529 0.2520 0.165 Uiso 0.6545(18) 1 calc GR . P A 56
C26A C 0.479(3) 1.1320(19) 0.2697(16) 0.063(5) Uani 0.3455(18) 1 d D U P A 55
H26D H 0.5439 1.1791 0.2629 0.094 Uiso 0.3455(18) 1 calc GR . P A 55
H26E H 0.4058 1.1529 0.3047 0.094 Uiso 0.3455(18) 1 calc GR . P A 55
H26F H 0.4692 1.1308 0.2157 0.094 Uiso 0.3455(18) 1 calc GR . P A 55
C27 C 0.2008(3) 0.5992(3) -0.0392(2) 0.0508(10) Uani 1 1 d . . . . .
H27A H 0.2186 0.5990 0.0132 0.061 Uiso 1 1 calc R . . . .
H27B H 0.1857 0.6685 -0.0629 0.061 Uiso 1 1 calc R . . . .
C28 C 0.3035(4) 0.5641(5) -0.0969(3) 0.0865(17) Uani 1 1 d . . . . .
H28A H 0.3154 0.4942 -0.0749 0.130 Uiso 1 1 calc GR . . . .
H28B H 0.3743 0.6047 -0.1035 0.130 Uiso 1 1 calc GR . . . .
H28C H 0.2889 0.5703 -0.1504 0.130 Uiso 1 1 calc GR . . . .
C29 C 0.2608(3) 0.4244(3) 0.1356(2) 0.0513(10) Uani 1 1 d . . . . .
H29A H 0.2454 0.4741 0.1709 0.062 Uiso 1 1 calc R . . . .
H29B H 0.3313 0.4487 0.0885 0.062 Uiso 1 1 calc R . . . .
C30 C 0.2856(5) 0.3302(4) 0.1826(3) 0.0813(16) Uani 1 1 d . . . . .
H30A H 0.2188 0.3086 0.2319 0.122 Uiso 1 1 calc GR . . . .
H30B H 0.3569 0.3386 0.1988 0.122 Uiso 1 1 calc GR . . . .
H30C H 0.2979 0.2799 0.1488 0.122 Uiso 1 1 calc GR . . . .
C31 C -0.0759(7) 0.2468(5) 0.2018(5) 0.071(2) Uani 0.793(12) 1 d . . P B 40
H31A H -0.0744 0.2121 0.1570 0.086 Uiso 0.793(12) 1 calc R . P B 40
H31B H -0.0034 0.2302 0.2184 0.086 Uiso 0.793(12) 1 calc R . P B 40
C31A C -0.084(3) 0.269(2) 0.2392(19) 0.071(2) Uani 0.207(12) 1 d . . P B 39
H31C H -0.0638 0.2896 0.2850 0.086 Uiso 0.207(12) 1 calc R . P B 39
H31D H -0.0377 0.2115 0.2244 0.086 Uiso 0.207(12) 1 calc R . P B 39
C32 C -0.1692(8) 0.2098(6) 0.2661(6) 0.118(3) Uani 0.793(12) 1 d . U P B 40
H32A H -0.1771 0.2476 0.3093 0.177 Uiso 0.793(12) 1 calc GR . P B 40
H32B H -0.1578 0.1397 0.2877 0.177 Uiso 0.793(12) 1 calc GR . P B 40
H32C H -0.2410 0.2150 0.2484 0.177 Uiso 0.793(12) 1 calc GR . P B 40
C32A C -0.228(3) 0.246(3) 0.260(3) 0.118(3) Uani 0.207(12) 1 d . U P B 39
H32D H -0.2709 0.3027 0.2788 0.177 Uiso 0.207(12) 1 calc GR . P B 39
H32E H -0.2525 0.1858 0.3027 0.177 Uiso 0.207(12) 1 calc GR . P B 39
H32F H -0.2458 0.2374 0.2099 0.177 Uiso 0.207(12) 1 calc GR . P B 39
C33 C 0.1407(8) 0.2396(6) 0.0251(5) 0.0463(6) Uani 0.648(15) 1 d . . P C 60
H33A H 0.0944 0.1817 0.0649 0.056 Uiso 0.648(15) 1 calc R . P C 60
H33B H 0.2055 0.2573 0.0458 0.056 Uiso 0.648(15) 1 calc R . P C 60
C33A C 0.1800(15) 0.2672(11) -0.0028(10) 0.0463(6) Uani 0.352(15) 1 d . . P C
59
H33C H 0.2437 0.3129 -0.0428 0.056 Uiso 0.352(15) 1 calc R . P C 59
H33D H 0.2042 0.2424 0.0476 0.056 Uiso 0.352(15) 1 calc R . P C 59
C34 C 0.1907(14) 0.2134(14) -0.0574(11) 0.079(5) Uani 0.648(15) 1 d . U P C 60
H34A H 0.1263 0.1926 -0.0762 0.119 Uiso 0.648(15) 1 calc GR . P C 60
H34B H 0.2445 0.1588 -0.0529 0.119 Uiso 0.648(15) 1 calc GR . P C 60
H34C H 0.2341 0.2717 -0.0970 0.119 Uiso 0.648(15) 1 calc GR . P C 60
C34A C 0.159(3) 0.1833(19) -0.0382(19) 0.059(6) Uani 0.352(15) 1 d . U P C 59
H34D H 0.0926 0.1408 0.0005 0.089 Uiso 0.352(15) 1 calc GR . P C 59
H34E H 0.2298 0.1444 -0.0489 0.089 Uiso 0.352(15) 1 calc GR . P C 59
H34F H 0.1401 0.2089 -0.0900 0.089 Uiso 0.352(15) 1 calc GR . P C 59


#=======================================================================

# 7. MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ti1 Ti2 3.217(5) . ?
Ti1 Ti3 3.324(4) . ?
Ti1 Ti4 3.293(5) . ?
Ti1 O1 2.111(5) . ?
Ti1 O7 2.083(5) . ?
Ti1 O9 1.982(6) . ?
Ti1 O12 2.062(5) . ?
Ti1 O15 1.919(7) . ?
Ti1 O16 1.648(7) . ?
Ti1A Ti2 3.267(6) . ?
Ti1A Ti3A 2.857(7) . ?
Ti1A Ti4 3.099(7) . ?
Ti1A O1 1.973(7) . ?
Ti1A O7 1.951(6) . ?
Ti1A O9 2.189(8) . ?
Ti1A O12A 1.961(10) . ?
Ti1A O15A 1.738(11) . ?
Ti1A O16A 2.037(12) . ?
Ti2 Ti3 3.2304(11) . ?
Ti2 Ti4 3.2079(8) . ?
Ti2 O1 2.058(2) . ?
Ti2 O2 2.008(2) . ?
Ti2 O8 2.002(2) . ?
Ti2 O9 1.956(3) . ?
Ti2 O10 1.772(5) . ?
Ti2 O10A 1.732(15) . ?
Ti2 O11 2.026(3) . ?
Ti2 O11A 1.730(6) . ?
Ti3 O1 2.124(2) . ?
Ti3 O3 2.016(6) . ?
Ti3 O11 2.082(4) . ?
Ti3 O12 2.042(3) . ?
Ti3 O13 1.818(3) . ?
Ti3 O14 1.796(5) . ?
Ti3A Ti4 3.1836(19) . ?
Ti3A O1 1.966(3) . ?
Ti3A O3A 2.012(12) . ?
Ti3A O5A 2.166(8) . ?
Ti3A O13A 1.830(7) . ?
Ti3A O14A 1.835(7) . ?
Ti3A O15A 2.047(9) . ?
Ti4 O1 2.049(2) . ?
Ti4 O4 1.998(2) . ?
Ti4 O5 1.774(4) . ?
Ti4 O5A 1.954(8) . ?
Ti4 O6 1.827(9) . ?
Ti4 O6A 1.729(16) . ?
Ti4 O7 2.003(3) . ?
Ti4 O8 2.085(3) . ?
Ti5 Ti5 3.3045(11) 2_565 ?
Ti5 O17 2.046(2) . ?
Ti5 O17 2.039(2) 2_565 ?
Ti5 O18 1.793(2) . ?
Ti5 O19 1.847(2) . ?
Ti5 O20 1.870(2) . ?
Ti5 N1 2.292(3) . ?
P1 O2 1.528(2) . ?
P1 O3 1.523(6) . ?
P1 O3A 1.586(13) . ?
P1 O4 1.536(2) . ?
P1 C1 1.787(3) . ?
O5 C13 1.414(6) . ?
O5A C13A 1.416(9) . ?
O6 C15 1.369(11) . ?
O6A C15A 1.376(19) . ?
O7 C17 1.438(4) . ?
O8 C19 1.433(4) . ?
O9 C21 1.434(5) . ?
O10 C3 1.372(6) . ?
O10A C3A 1.379(10) . ?
O11 C5 1.420(6) . ?
O11A C5A 1.407(9) . ?
O12 C23 1.421(7) . ?
O12A C23A 1.380(15) . ?
O13 C7 1.416(4) . ?
O13A C7A 1.396(5) . ?
O14 C9 1.389(7) . ?
O14A C9A 1.363(9) . ?
O15 C11 1.437(9) . ?
O15A C11A 1.477(13) . ?
O16 C25 1.404(8) . ?
O16A C25A 1.393(10) . ?
O17 Ti5 2.039(2) 2_565 ?
O17 C27 1.425(4) . ?
O18 C29 1.366(4) . ?
O19 C31 1.404(7) . ?
O19 C31A 1.43(3) . ?
O20 C33 1.399(6) . ?
O20 C33A 1.488(14) . ?
N1 H1A 0.9900 . ?
N1 H1B 0.9900 . ?
N1 C2 1.480(4) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.524(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.509(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.492(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(8) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.42(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(12) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.44(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.499(8) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.487(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.343(12) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.634(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.335(13) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.510(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.471(12) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.46(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.486(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.505(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.491(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(10) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.509(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.489(9) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.493(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.481(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.453(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.342(10) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.66(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.50(2) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.47(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?

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
Ti2 Ti1 Ti3 59.17(7) . . ?
Ti2 Ti1 Ti4 59.03(8) . . ?
Ti4 Ti1 Ti3 72.29(10) . . ?
O1 Ti1 Ti2 38.92(10) . . ?
O1 Ti1 Ti3 38.44(9) . . ?
O1 Ti1 Ti4 37.00(9) . . ?
O7 Ti1 Ti2 82.77(16) . . ?
O7 Ti1 Ti3 107.23(19) . . ?
O7 Ti1 Ti4 35.47(10) . . ?
O7 Ti1 O1 72.19(18) . . ?
O9 Ti1 Ti2 34.96(11) . . ?
O9 Ti1 Ti3 87.16(16) . . ?
O9 Ti1 Ti4 85.49(17) . . ?
O9 Ti1 O1 73.85(18) . . ?
O9 Ti1 O7 93.1(2) . . ?
O9 Ti1 O12 93.5(2) . . ?
O12 Ti1 Ti2 81.44(16) . . ?
O12 Ti1 Ti3 35.72(12) . . ?
O12 Ti1 Ti4 107.82(19) . . ?
O12 Ti1 O1 73.63(17) . . ?
O12 Ti1 O7 141.7(3) . . ?
O15 Ti1 Ti2 135.2(2) . . ?
O15 Ti1 Ti3 85.5(2) . . ?
O15 Ti1 Ti4 86.0(2) . . ?
O15 Ti1 O1 96.3(3) . . ?
O15 Ti1 O7 82.8(2) . . ?
O15 Ti1 O9 170.1(3) . . ?
O15 Ti1 O12 84.4(2) . . ?
O16 Ti1 Ti2 125.6(3) . . ?
O16 Ti1 Ti3 147.4(3) . . ?
O16 Ti1 Ti4 139.9(3) . . ?
O16 Ti1 O1 164.0(4) . . ?
O16 Ti1 O7 105.4(3) . . ?
O16 Ti1 O9 90.6(3) . . ?
O16 Ti1 O12 112.2(3) . . ?
O16 Ti1 O15 99.1(3) . . ?
Ti3A Ti1A Ti2 76.23(14) . . ?
Ti3A Ti1A Ti4 64.47(17) . . ?
Ti4 Ti1A Ti2 60.45(12) . . ?
O1 Ti1A Ti2 36.76(14) . . ?
O1 Ti1A Ti3A 43.41(16) . . ?
O1 Ti1A Ti4 40.49(15) . . ?
O1 Ti1A O9 72.3(2) . . ?
O1 Ti1A O16A 159.8(4) . . ?
O7 Ti1A Ti2 83.3(2) . . ?
O7 Ti1A Ti3A 99.7(3) . . ?
O7 Ti1A Ti4 38.97(16) . . ?
O7 Ti1A O1 78.1(3) . . ?
O7 Ti1A O9 90.8(3) . . ?
O7 Ti1A O12A 157.4(5) . . ?
O7 Ti1A O16A 83.6(4) . . ?
O9 Ti1A Ti2 35.53(12) . . ?
O9 Ti1A Ti3A 109.1(2) . . ?
O9 Ti1A Ti4 87.2(2) . . ?
O12A Ti1A Ti2 91.7(3) . . ?
O12A Ti1A Ti3A 100.4(3) . . ?
O12A Ti1A Ti4 150.1(3) . . ?
O12A Ti1A O1 110.5(3) . . ?
O12A Ti1A O9 73.0(4) . . ?
O12A Ti1A O16A 83.8(5) . . ?
O15A Ti1A Ti2 121.2(4) . . ?
O15A Ti1A Ti3A 45.2(3) . . ?
O15A Ti1A Ti4 92.6(4) . . ?
O15A Ti1A O1 87.9(4) . . ?
O15A Ti1A O7 108.1(5) . . ?
O15A Ti1A O9 149.4(4) . . ?
O15A Ti1A O12A 93.3(4) . . ?
O15A Ti1A O16A 106.0(5) . . ?
O16A Ti1A Ti2 132.8(5) . . ?
O16A Ti1A Ti3A 150.8(5) . . ?
O16A Ti1A Ti4 122.5(4) . . ?
O16A Ti1A O9 99.8(5) . . ?
Ti1 Ti2 Ti3 62.08(8) . . ?
Ti4 Ti2 Ti1 61.68(8) . . ?
Ti4 Ti2 Ti1A 57.19(14) . . ?
Ti4 Ti2 Ti3 74.64(2) . . ?
O1 Ti2 Ti1 40.12(11) . . ?
O1 Ti2 Ti1A 35.00(16) . . ?
O1 Ti2 Ti3 40.19(6) . . ?
O1 Ti2 Ti4 38.53(6) . . ?
O2 Ti2 Ti1 129.15(12) . . ?
O2 Ti2 Ti1A 124.10(17) . . ?
O2 Ti2 Ti3 76.96(7) . . ?
O2 Ti2 Ti4 80.15(6) . . ?
O2 Ti2 O1 89.11(9) . . ?
O2 Ti2 O11 78.78(11) . . ?
O8 Ti2 Ti1 85.36(10) . . ?
O8 Ti2 Ti1A 83.02(12) . . ?
O8 Ti2 Ti3 113.55(7) . . ?
O8 Ti2 Ti4 39.21(7) . . ?
O8 Ti2 O1 76.97(9) . . ?
O8 Ti2 O2 84.72(9) . . ?
O8 Ti2 O11 150.42(13) . . ?
O9 Ti2 Ti1 35.49(12) . . ?
O9 Ti2 Ti1A 40.57(17) . . ?
O9 Ti2 Ti3 90.29(9) . . ?
O9 Ti2 Ti4 88.31(9) . . ?
O9 Ti2 O1 75.57(10) . . ?
O9 Ti2 O2 164.64(11) . . ?
O9 Ti2 O8 92.76(12) . . ?
O9 Ti2 O11 96.71(14) . . ?
O10 Ti2 Ti4 134.3(2) . . ?
O10 Ti2 O1 169.1(3) . . ?
O10 Ti2 O2 97.7(3) . . ?
O10 Ti2 O8 95.1(2) . . ?
O10 Ti2 O9 97.6(3) . . ?
O10A Ti2 Ti4 146.8(7) . . ?
O10A Ti2 O1 173.9(10) . . ?
O10A Ti2 O2 94.9(12) . . ?
O10A Ti2 O8 107.9(7) . . ?
O10A Ti2 O9 100.3(12) . . ?
O11 Ti2 Ti1 86.27(12) . . ?
O11 Ti2 Ti3 38.77(10) . . ?
O11 Ti2 Ti4 113.00(10) . . ?
O11 Ti2 O1 78.38(12) . . ?
O11A Ti2 Ti1A 92.3(2) . . ?
O11A Ti2 Ti4 138.9(2) . . ?
O11A Ti2 O1 100.6(2) . . ?
O11A Ti2 O2 100.1(3) . . ?
O11A Ti2 O8 174.6(3) . . ?
O11A Ti2 O9 82.0(3) . . ?
Ti2 Ti3 Ti1 58.76(8) . . ?
O1 Ti3 Ti1 38.16(10) . . ?
O1 Ti3 Ti2 38.70(6) . . ?
O3 Ti3 Ti1 123.34(18) . . ?
O3 Ti3 Ti2 80.31(18) . . ?
O3 Ti3 O1 85.31(17) . . ?
O3 Ti3 O11 87.19(19) . . ?
O3 Ti3 O12 158.83(19) . . ?
O11 Ti3 Ti1 82.60(13) . . ?
O11 Ti3 Ti2 37.54(9) . . ?
O11 Ti3 O1 75.69(11) . . ?
O12 Ti3 Ti1 36.11(12) . . ?
O12 Ti3 Ti2 81.36(10) . . ?
O12 Ti3 O1 73.74(11) . . ?
O12 Ti3 O11 84.70(14) . . ?
O13 Ti3 Ti1 132.63(15) . . ?
O13 Ti3 Ti2 125.75(13) . . ?
O13 Ti3 O1 161.91(14) . . ?
O13 Ti3 O3 102.34(19) . . ?
O13 Ti3 O11 88.21(16) . . ?
O13 Ti3 O12 96.93(15) . . ?
O14 Ti3 Ti1 94.40(14) . . ?
O14 Ti3 Ti2 136.50(11) . . ?
O14 Ti3 O1 98.64(13) . . ?
O14 Ti3 O3 90.0(2) . . ?
O14 Ti3 O11 173.86(15) . . ?
O14 Ti3 O12 96.06(16) . . ?
O14 Ti3 O13 97.73(17) . . ?
Ti1A Ti3A Ti4 61.46(14) . . ?
O1 Ti3A Ti1A 43.61(16) . . ?
O1 Ti3A Ti4 38.45(7) . . ?
O1 Ti3A O3A 80.0(4) . . ?
O1 Ti3A O5A 74.7(2) . . ?
O1 Ti3A O15A 80.0(2) . . ?
O3A Ti3A Ti1A 123.4(4) . . ?
O3A Ti3A Ti4 77.1(3) . . ?
O3A Ti3A O5A 88.6(4) . . ?
O3A Ti3A O15A 159.6(4) . . ?
O5A Ti3A Ti1A 80.8(3) . . ?
O5A Ti3A Ti4 37.0(2) . . ?
O13A Ti3A Ti1A 92.3(3) . . ?
O13A Ti3A Ti4 138.0(2) . . ?
O13A Ti3A O1 99.8(2) . . ?
O13A Ti3A O3A 94.7(4) . . ?
O13A Ti3A O5A 173.0(4) . . ?
O13A Ti3A O14A 95.6(4) . . ?
O13A Ti3A O15A 92.6(3) . . ?
O14A Ti3A Ti1A 136.5(5) . . ?
O14A Ti3A Ti4 126.2(3) . . ?
O14A Ti3A O1 164.7(4) . . ?
O14A Ti3A O3A 98.5(6) . . ?
O14A Ti3A O5A 90.0(4) . . ?
O14A Ti3A O15A 99.7(5) . . ?
O15A Ti3A Ti1A 37.1(3) . . ?
O15A Ti3A Ti4 84.7(2) . . ?
O15A Ti3A O5A 82.2(3) . . ?
Ti1A Ti4 Ti2 62.37(13) . . ?
Ti1A Ti4 Ti3A 54.07(12) . . ?
Ti2 Ti4 Ti1 59.29(8) . . ?
Ti3A Ti4 Ti2 72.82(3) . . ?
O1 Ti4 Ti1 38.33(9) . . ?
O1 Ti4 Ti1A 38.71(10) . . ?
O1 Ti4 Ti2 38.75(6) . . ?
O1 Ti4 Ti3A 36.63(7) . . ?
O1 Ti4 O8 75.39(9) . . ?
O4 Ti4 Ti1 124.61(9) . . ?
O4 Ti4 Ti1A 124.45(10) . . ?
O4 Ti4 Ti2 79.51(6) . . ?
O4 Ti4 Ti3A 77.82(7) . . ?
O4 Ti4 O1 86.33(9) . . ?
O4 Ti4 O7 161.29(10) . . ?
O4 Ti4 O8 86.21(9) . . ?
O5 Ti4 Ti1 92.50(16) . . ?
O5 Ti4 Ti2 136.38(13) . . ?
O5 Ti4 O1 98.22(14) . . ?
O5 Ti4 O4 94.01(16) . . ?
O5 Ti4 O7 91.45(17) . . ?
O5 Ti4 O8 173.58(14) . . ?
O5A Ti4 Ti1A 77.8(3) . . ?
O5A Ti4 Ti2 114.7(2) . . ?
O5A Ti4 Ti3A 41.9(2) . . ?
O5A Ti4 O1 77.7(2) . . ?
O5A Ti4 O4 84.1(3) . . ?
O5A Ti4 O7 94.5(3) . . ?
O5A Ti4 O8 151.9(2) . . ?
O6 Ti4 Ti2 124.5(3) . . ?
O6 Ti4 O1 162.5(3) . . ?
O6 Ti4 O4 95.7(3) . . ?
O6 Ti4 O7 101.1(3) . . ?
O6 Ti4 O8 87.4(3) . . ?
O6A Ti4 Ti2 140.2(5) . . ?
O6A Ti4 O1 168.5(6) . . ?
O6A Ti4 O4 105.0(5) . . ?
O6A Ti4 O7 93.4(5) . . ?
O6A Ti4 O8 102.8(5) . . ?
O7 Ti4 Ti1 37.13(9) . . ?
O7 Ti4 Ti1A 37.79(11) . . ?
O7 Ti4 Ti2 84.19(9) . . ?
O7 Ti4 Ti3A 88.67(8) . . ?
O7 Ti4 O1 75.17(10) . . ?
O7 Ti4 O8 86.40(11) . . ?
O8 Ti4 Ti1 82.14(11) . . ?
O8 Ti4 Ti1A 86.19(16) . . ?
O8 Ti4 Ti2 37.39(6) . . ?
O8 Ti4 Ti3A 110.19(7) . . ?
O17 Ti5 Ti5 36.08(6) 2_565 2_565 ?
O17 Ti5 Ti5 35.94(6) . 2_565 ?
O17 Ti5 O17 72.02(10) 2_565 . ?
O17 Ti5 N1 83.47(9) 2_565 . ?
O17 Ti5 N1 79.49(9) . . ?
O18 Ti5 Ti5 129.72(9) . 2_565 ?
O18 Ti5 O17 93.90(11) . . ?
O18 Ti5 O17 165.30(11) . 2_565 ?
O18 Ti5 O19 100.76(12) . . ?
O18 Ti5 O20 96.74(11) . . ?
O18 Ti5 N1 89.93(11) . . ?
O19 Ti5 Ti5 126.51(10) . 2_565 ?
O19 Ti5 O17 158.54(12) . . ?
O19 Ti5 O17 91.74(11) . 2_565 ?
O19 Ti5 O20 97.48(11) . . ?
O19 Ti5 N1 84.89(11) . . ?
O20 Ti5 Ti5 93.36(7) . 2_565 ?
O20 Ti5 O17 96.25(10) . . ?
O20 Ti5 O17 89.18(10) . 2_565 ?
O20 Ti5 N1 172.35(10) . . ?
N1 Ti5 Ti5 79.45(7) . 2_565 ?
O2 P1 O3A 119.2(4) . . ?
O2 P1 O4 109.62(13) . . ?
O2 P1 C1 107.56(15) . . ?
O3 P1 O2 107.6(2) . . ?
O3 P1 O4 118.4(2) . . ?
O3 P1 C1 106.1(2) . . ?
O3A P1 C1 115.1(5) . . ?
O4 P1 O3A 97.1(3) . . ?
O4 P1 C1 107.08(13) . . ?
Ti1 O1 Ti3 103.40(14) . . ?
Ti1A O1 Ti2 108.2(3) . . ?
Ti1A O1 Ti4 100.81(19) . . ?
Ti2 O1 Ti1 100.96(16) . . ?
Ti2 O1 Ti3 101.11(9) . . ?
Ti3A O1 Ti1A 93.0(2) . . ?
Ti3A O1 Ti2 141.02(12) . . ?
Ti3A O1 Ti4 104.92(11) . . ?
Ti4 O1 Ti1 104.68(14) . . ?
Ti4 O1 Ti2 102.72(9) . . ?
Ti4 O1 Ti3 138.58(11) . . ?
P1 O2 Ti2 120.03(15) . . ?
P1 O3 Ti3 122.8(4) . . ?
P1 O3A Ti3A 131.0(7) . . ?
P1 O4 Ti4 123.45(12) . . ?
C13 O5 Ti4 149.9(4) . . ?
Ti4 O5A Ti3A 101.1(3) . . ?
C13A O5A Ti3A 123.9(8) . . ?
C13A O5A Ti4 124.2(8) . . ?
C15 O6 Ti4 171.1(7) . . ?
C15A O6A Ti4 173.5(13) . . ?
Ti1A O7 Ti4 103.2(2) . . ?
Ti4 O7 Ti1 107.41(16) . . ?
C17 O7 Ti1 125.3(3) . . ?
C17 O7 Ti1A 126.8(3) . . ?
C17 O7 Ti4 124.5(3) . . ?
Ti2 O8 Ti4 103.41(10) . . ?
C19 O8 Ti2 120.9(2) . . ?
C19 O8 Ti4 122.3(2) . . ?
Ti2 O9 Ti1 109.55(19) . . ?
Ti2 O9 Ti1A 103.9(2) . . ?
C21 O9 Ti1 125.3(3) . . ?
C21 O9 Ti1A 131.2(3) . . ?
C21 O9 Ti2 124.7(3) . . ?
C3 O10 Ti2 168.1(6) . . ?
C3A O10A Ti2 176(3) . . ?
Ti2 O11 Ti3 103.69(14) . . ?
C5 O11 Ti2 123.2(4) . . ?
C5 O11 Ti3 123.8(4) . . ?
C5A O11A Ti2 136.9(7) . . ?
Ti3 O12 Ti1 108.2(2) . . ?
C23 O12 Ti1 116.7(4) . . ?
C23 O12 Ti3 122.4(3) . . ?
C23A O12A Ti1A 155.5(9) . . ?
C7 O13 Ti3 134.6(3) . . ?
C7A O13A Ti3A 132.4(7) . . ?
C9 O14 Ti3 145.6(5) . . ?
C9A O14A Ti3A 156.4(10) . . ?
C11 O15 Ti1 143.2(6) . . ?
Ti1A O15A Ti3A 97.7(4) . . ?
C11A O15A Ti1A 122.4(8) . . ?
C11A O15A Ti3A 127.8(8) . . ?
C25 O16 Ti1 143.9(8) . . ?
C25A O16A Ti1A 142.2(14) . . ?
Ti5 O17 Ti5 107.98(10) 2_565 . ?
C27 O17 Ti5 122.8(2) . 2_565 ?
C27 O17 Ti5 126.5(2) . . ?
C29 O18 Ti5 171.7(2) . . ?
C31 O19 Ti5 128.2(4) . . ?
C31A O19 Ti5 145.1(14) . . ?
C33 O20 Ti5 130.3(3) . . ?
C33A O20 Ti5 127.6(5) . . ?
Ti5 N1 H1A 107.2 . . ?
Ti5 N1 H1B 107.2 . . ?
H1A N1 H1B 106.8 . . ?
C2 N1 Ti5 120.6(2) . . ?
C2 N1 H1A 107.2 . . ?
C2 N1 H1B 107.2 . . ?
P1 C1 H1C 109.0 . . ?
P1 C1 H1D 109.0 . . ?
H1C C1 H1D 107.8 . . ?
C2 C1 P1 113.1(2) . . ?
C2 C1 H1C 109.0 . . ?
C2 C1 H1D 109.0 . . ?
N1 C2 C1 110.6(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
O10 C3 H3A 107.5 . . ?
O10 C3 H3B 107.5 . . ?
O10 C3 C4 119.4(6) . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
O10A C3A H3AA 106.2 . . ?
O10A C3A H3AB 106.2 . . ?
O10A C3A C4A 124.7(12) . . ?
H3AA C3A H3AB 106.4 . . ?
C4A C3A H3AA 106.2 . . ?
C4A C3A H3AB 106.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
O11 C5 H5A 109.8 . . ?
O11 C5 H5B 109.8 . . ?
O11 C5 C6 109.3(5) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
O11A C5A H5AA 108.7 . . ?
O11A C5A H5AB 108.7 . . ?
O11A C5A C6A 114.3(13) . . ?
H5AA C5A H5AB 107.6 . . ?
C6A C5A H5AA 108.7 . . ?
C6A C5A H5AB 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O13 C7 H7A 109.7 . . ?
O13 C7 H7B 109.7 . . ?
O13 C7 C8 109.7(5) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
O13A C7A H7AA 109.0 . . ?
O13A C7A H7AB 109.0 . . ?
O13A C7A C8A 112.8(14) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O14 C9 H9A 109.3 . . ?
O14 C9 H9B 109.3 . . ?
O14 C9 C10 111.7(7) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
O14A C9A H9AA 110.1 . . ?
O14A C9A H9AB 110.1 . . ?
O14A C9A C10A 108.0(13) . . ?
H9AA C9A H9AB 108.4 . . ?
C10A C9A H9AA 110.1 . . ?
C10A C9A H9AB 110.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O15 C11 H11A 108.8 . . ?
O15 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 O15 113.8(8) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
O15A C11A H11C 110.4 . . ?
O15A C11A H11D 110.4 . . ?
O15A C11A C12A 106.7(9) . . ?
H11C C11A H11D 108.6 . . ?
C12A C11A H11C 110.4 . . ?
C12A C11A H11D 110.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O5 C13 H13A 109.1 . . ?
O5 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 O5 112.3(12) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
O5A C13A H13C 109.0 . . ?
O5A C13A H13D 109.0 . . ?
O5A C13A C14A 113(2) . . ?
H13C C13A H13D 107.8 . . ?
C14A C13A H13C 109.0 . . ?
C14A C13A H13D 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O6 C15 H15A 108.7 . . ?
O6 C15 H15B 108.7 . . ?
O6 C15 C16 114.2(7) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
O6A C15A H15C 107.9 . . ?
O6A C15A H15D 107.9 . . ?
O6A C15A C16A 117.5(13) . . ?
H15C C15A H15D 107.2 . . ?
C16A C15A H15C 107.9 . . ?
C16A C15A H15D 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O7 C17 H17A 109.7 . . ?
O7 C17 H17B 109.7 . . ?
O7 C17 C18 110.0(4) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 H19A 109.6 . . ?
O8 C19 H19B 109.6 . . ?
O8 C19 C20 110.3(3) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 H21A 109.6 . . ?
O9 C21 H21B 109.6 . . ?
O9 C21 C22 110.5(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O12 C23 H23A 109.5 . . ?
O12 C23 H23B 109.5 . . ?
O12 C23 C24 110.7(6) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
O12A C23A H23C 109.6 . . ?
O12A C23A H23D 109.6 . . ?
O12A C23A C24A 110.4(12) . . ?
H23C C23A H23D 108.1 . . ?
C24A C23A H23C 109.6 . . ?
C24A C23A H23D 109.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O16 C25 H25A 108.9 . . ?
O16 C25 H25B 108.9 . . ?
O16 C25 C26 113.4(12) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
O16A C25A H25C 112.3 . . ?
O16A C25A H25D 112.3 . . ?
O16A C25A C26A 97.6(18) . . ?
H25C C25A H25D 109.8 . . ?
C26A C25A H25C 112.3 . . ?
C26A C25A H25D 112.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O17 C27 H27A 109.5 . . ?
O17 C27 H27B 109.5 . . ?
O17 C27 C28 110.9(3) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O18 C29 H29A 109.0 . . ?
O18 C29 H29B 109.0 . . ?
O18 C29 C30 112.9(4) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O19 C31 H31A 108.1 . . ?
O19 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C32 C31 O19 116.9(7) . . ?
C32 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
O19 C31A H31C 112.3 . . ?
O19 C31A H31D 112.3 . . ?
O19 C31A C32A 97(2) . . ?
H31C C31A H31D 109.9 . . ?
C32A C31A H31C 112.3 . . ?
C32A C31A H31D 112.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O20 C33 H33A 109.9 . . ?
O20 C33 H33B 109.9 . . ?
O20 C33 C34 109.0(9) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O20 C33A H33C 110.2 . . ?
O20 C33A H33D 110.2 . . ?
H33C C33A H33D 108.5 . . ?
C34A C33A O20 107.7(16) . . ?
C34A C33A H33C 110.2 . . ?
C34A C33A H33D 110.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti2 O10 C3 -70(3) . . . . ?
Ti1 Ti2 O11A C5A -128.2(13) . . . . ?
Ti1 Ti3 O13 C7 -101.7(5) . . . . ?
Ti1 Ti3 O14 C9 -109.6(9) . . . . ?
Ti1 Ti4 O5 C13 -96.3(9) . . . . ?
Ti1 O7 C17 C18 -103.4(4) . . . . ?
Ti1 O9 C21 C22 100.3(5) . . . . ?
Ti1 O12 C23 C24 -80.7(6) . . . . ?
Ti1 O15 C11 C12 -106.7(10) . . . . ?
Ti1 O16 C25 C26 146.7(11) . . . . ?
Ti1A Ti2 O10 C3 -73(3) . . . . ?
Ti1A Ti2 O11A C5A -123.6(13) . . . . ?
Ti1A Ti3A O13A C7A -170.3(10) . . . . ?
Ti1A Ti3A O14A C9A -91(3) . . . . ?
Ti1A Ti4 O5 C13 -96.8(9) . . . . ?
Ti1A O7 C17 C18 -112.7(5) . . . . ?
Ti1A O9 C21 C22 98.5(5) . . . . ?
Ti1A O12A C23A C24A 154.0(17) . . . . ?
Ti1A O15A C11A C12A -125.0(10) . . . . ?
Ti1A O16A C25A C26A -148.3(18) . . . . ?
Ti2 Ti1 O16 C25 -170.7(11) . . . . ?
Ti2 Ti1A O15A Ti3A 7.4(5) . . . . ?
Ti2 Ti1A O15A C11A -137.5(8) . . . . ?
Ti2 Ti3 O13 C7 -179.8(4) . . . . ?
Ti2 Ti3 O14 C9 -62.1(9) . . . . ?
Ti2 Ti4 O5 C13 -142.2(9) . . . . ?
Ti2 O8 C19 C20 107.6(4) . . . . ?
Ti2 O9 C21 C22 -87.7(6) . . . . ?
Ti2 O10 C3 C4 -73(3) . . . . ?
Ti2 O11 C5 C6 -93.7(6) . . . . ?
Ti2 O11A C5A C6A -102.2(14) . . . . ?
Ti3 Ti1 O16 C25 102.2(12) . . . . ?
Ti3 Ti2 O10 C3 39(4) . . . . ?
Ti3 Ti2 O11A C5A -68.9(13) . . . . ?
Ti3 O11 C5 C6 125.2(5) . . . . ?
Ti3 O12 C23 C24 142.1(5) . . . . ?
Ti3 O13 C7 C8 96.0(7) . . . . ?
Ti3 O14 C9 C10 -108.0(8) . . . . ?
Ti3A Ti1A O15A C11A -144.9(10) . . . . ?
Ti3A Ti4 O5 C13 -146.9(10) . . . . ?
Ti3A O5A C13A C14A 134(2) . . . . ?
Ti3A O13A C7A C8A 136.3(14) . . . . ?
Ti3A O14A C9A C10A -134(3) . . . . ?
Ti3A O15A C11A C12A 101.1(11) . . . . ?
Ti4 Ti1 O16 C25 -88.3(12) . . . . ?
Ti4 Ti1A O15A Ti3A -49.3(3) . . . . ?
Ti4 Ti1A O15A C11A 165.8(8) . . . . ?
Ti4 Ti2 O10 C3 -160(3) . . . . ?
Ti4 Ti2 O11A C5A -84.9(13) . . . . ?
Ti4 Ti3A O13A C7A 141.9(9) . . . . ?
Ti4 Ti3A O14A C9A -6(3) . . . . ?
Ti4 O5 C13 C14 -93.9(13) . . . . ?
Ti4 O5A C13A C14A -88(2) . . . . ?
Ti4 O7 C17 C18 98.0(4) . . . . ?
Ti4 O8 C19 C20 -118.2(4) . . . . ?
Ti5 Ti5 O19 C31 127.1(5) 2_565 . . . ?
Ti5 Ti5 O19 C31A 166(3) 2_565 . . . ?
Ti5 Ti5 O20 C33 155.5(7) 2_565 . . . ?
Ti5 Ti5 O20 C33A 123.4(10) 2_565 . . . ?
Ti5 O17 C27 C28 97.6(4) . . . . ?
Ti5 O17 C27 C28 -103.2(4) 2_565 . . . ?
Ti5 O19 C31 C32 -172.4(7) . . . . ?
Ti5 O19 C31A C32A -158.1(19) . . . . ?
Ti5 O20 C33 C34 -149.5(8) . . . . ?
Ti5 O20 C33A C34A 171.5(13) . . . . ?
Ti5 N1 C2 C1 75.5(3) . . . . ?
P1 C1 C2 N1 76.8(3) . . . . ?
O1 Ti1 O16 C25 -157.5(12) . . . . ?
O1 Ti1A O15A Ti3A -9.0(3) . . . . ?
O1 Ti1A O15A C11A -154.0(8) . . . . ?
O1 Ti2 O10 C3 -115(3) . . . . ?
O1 Ti2 O11A C5A -89.3(13) . . . . ?
O1 Ti3 O13 C7 -153.0(4) . . . . ?
O1 Ti3 O14 C9 -71.4(9) . . . . ?
O1 Ti3A O13A C7A 146.5(10) . . . . ?
O1 Ti3A O14A C9A -8(5) . . . . ?
O1 Ti4 O5 C13 -134.4(9) . . . . ?
O2 Ti2 O10 C3 116(3) . . . . ?
O2 Ti2 O11A C5A 1.7(13) . . . . ?
O2 P1 O3 Ti3 -53.9(3) . . . . ?
O2 P1 O3A Ti3A -64.1(7) . . . . ?
O2 P1 O4 Ti4 56.41(19) . . . . ?
O2 P1 C1 C2 66.0(3) . . . . ?
O3 Ti3 O13 C7 93.4(5) . . . . ?
O3 Ti3 O14 C9 13.8(9) . . . . ?
O3 P1 O2 Ti2 69.3(2) . . . . ?
O3 P1 O3A Ti3A -125(2) . . . . ?
O3 P1 O4 Ti4 -67.5(3) . . . . ?
O3 P1 C1 C2 -179.1(3) . . . . ?
O3A Ti3A O13A C7A 65.9(11) . . . . ?
O3A Ti3A O14A C9A 75(3) . . . . ?
O3A P1 O2 Ti2 49.8(4) . . . . ?
O3A P1 O3 Ti3 72.6(17) . . . . ?
O3A P1 O4 Ti4 -68.1(5) . . . . ?
O3A P1 C1 C2 -158.5(4) . . . . ?
O4 Ti4 O5 C13 138.8(9) . . . . ?
O4 P1 O2 Ti2 -60.68(17) . . . . ?
O4 P1 O3 Ti3 71.0(4) . . . . ?
O4 P1 O3A Ti3A 53.1(7) . . . . ?
O4 P1 C1 C2 -51.8(3) . . . . ?
O5A Ti3A O14A C9A -14(3) . . . . ?
O5A Ti4 O5 C13 -157.5(15) . . . . ?
O6 Ti4 O5 C13 42.3(10) . . . . ?
O6A Ti4 O5 C13 34.1(11) . . . . ?
O7 Ti1 O16 C25 -78.7(12) . . . . ?
O7 Ti1A O15A Ti3A -85.8(4) . . . . ?
O7 Ti1A O15A C11A 129.3(8) . . . . ?
O7 Ti4 O5 C13 -59.1(9) . . . . ?
O8 Ti2 O10 C3 -158(3) . . . . ?
O9 Ti1 O16 C25 -172.1(12) . . . . ?
O9 Ti1A O15A Ti3A 39.7(11) . . . . ?
O9 Ti1A O15A C11A -105.2(12) . . . . ?
O9 Ti2 O10 C3 -65(3) . . . . ?
O9 Ti2 O11A C5A -162.9(13) . . . . ?
O10 Ti2 O11A C5A 98.9(13) . . . . ?
O10A Ti2 O10 C3 38(5) . . . . ?
O10A Ti2 O11A C5A 94.0(17) . . . . ?
O11 Ti2 O10 C3 35(3) . . . . ?
O11 Ti2 O11A C5A -45.0(12) . . . . ?
O11 Ti3 O13 C7 -179.9(5) . . . . ?
O11A Ti2 O10 C3 17(3) . . . . ?
O12 Ti1 O16 C25 93.8(12) . . . . ?
O12 Ti3 O13 C7 -95.4(5) . . . . ?
O12 Ti3 O14 C9 -145.9(9) . . . . ?
O12A Ti1A O15A Ti3A 101.4(4) . . . . ?
O12A Ti1A O15A C11A -43.5(9) . . . . ?
O13 Ti3 O14 C9 116.3(9) . . . . ?
O13A Ti3A O14A C9A 170(3) . . . . ?
O14 Ti3 O13 C7 1.7(5) . . . . ?
O14A Ti3A O13A C7A -33.1(11) . . . . ?
O15 Ti1 O16 C25 6.3(12) . . . . ?
O15A Ti3A O13A C7A -133.2(10) . . . . ?
O15A Ti3A O14A C9A -96(3) . . . . ?
O16A Ti1A O15A Ti3A -174.1(5) . . . . ?
O16A Ti1A O15A C11A 40.9(10) . . . . ?
O17 Ti5 O19 C31 116.7(5) 2_565 . . . ?
O17 Ti5 O19 C31 156.7(5) . . . . ?
O17 Ti5 O19 C31A 155(3) 2_565 . . . ?
O17 Ti5 O19 C31A -165(3) . . . . ?
O17 Ti5 O20 C33 119.5(7) . . . . ?
O17 Ti5 O20 C33 -168.7(7) 2_565 . . . ?
O17 Ti5 O20 C33A 159.3(10) 2_565 . . . ?
O17 Ti5 O20 C33A 87.4(10) . . . . ?
O18 Ti5 O19 C31 -71.1(5) . . . . ?
O18 Ti5 O19 C31A -32(3) . . . . ?
O18 Ti5 O20 C33 24.8(7) . . . . ?
O18 Ti5 O20 C33A -7.2(10) . . . . ?
O19 Ti5 O20 C33 -77.0(7) . . . . ?
O19 Ti5 O20 C33A -109.1(10) . . . . ?
O20 Ti5 O19 C31 27.3(5) . . . . ?
O20 Ti5 O19 C31A 66(3) . . . . ?
N1 Ti5 O19 C31 -160.0(5) . . . . ?
N1 Ti5 O19 C31A -121(3) . . . . ?
C1 P1 O2 Ti2 -176.78(14) . . . . ?
C1 P1 O3 Ti3 -168.8(2) . . . . ?
C1 P1 O3A Ti3A 165.8(6) . . . . ?
C1 P1 O4 Ti4 172.81(16) . . . . ?
C31 O19 C31A C32A -85(3) . . . . ?
C31A O19 C31 C32 52(3) . . . . ?
C33 O20 C33A C34A 65.4(19) . . . . ?
C33A O20 C33 C34 -55.2(15) . . . . ?

#===END
_chemical_properties_physical    Air-sensitive
