# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_ax0266
_database_code_depnum_ccdc_archive 'CCDC 1042510'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 O P Ti'
_chemical_formula_weight         595.60

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8912(4)
_cell_length_b                   16.8203(5)
_cell_length_c                   15.6003(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.636(2)
_cell_angle_gamma                90.00
_cell_volume                     3223.69(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.75

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78374
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.00
_reflns_number_total             7780
_reflns_number_gt                6588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0393P)²+1.5542P] where P=(Fo²+2Fc²)/3'
_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_ls_extinction_coef       ?
_refine_ls_number_reflns         7780
_refine_ls_number_parameters     380
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40909(10) 0.30698(8) 0.12269(9) 0.0202(3) Uani 1 1 d . . .
C2 C 0.37604(10) 0.37835(7) 0.07405(9) 0.0192(2) Uani 1 1 d . . .
C3 C 0.41990(11) 0.45017(8) 0.11374(9) 0.0233(3) Uani 1 1 d . . .
H3 H 0.3968 0.4984 0.0820 0.028 Uiso 1 1 calc R . .
C4 C 0.49640(12) 0.45281(9) 0.19841(10) 0.0271(3) Uani 1 1 d . . .
H4 H 0.5246 0.5023 0.2246 0.032 Uiso 1 1 calc R . .
C5 C 0.53105(12) 0.38243(9) 0.24423(10) 0.0282(3) Uani 1 1 d . . .
H5 H 0.5845 0.3837 0.3016 0.034 Uiso 1 1 calc R . .
C6 C 0.48841(11) 0.31023(8) 0.20710(9) 0.0251(3) Uani 1 1 d . . .
H6 H 0.5132 0.2624 0.2392 0.030 Uiso 1 1 calc R . .
C7 C 0.23441(11) 0.47397(8) -0.06243(9) 0.0214(3) Uani 1 1 d . . .
C8 C 0.13993(12) 0.49869(9) -0.04416(10) 0.0274(3) Uani 1 1 d . . .
H8 H 0.1006 0.4619 -0.0197 0.033 Uiso 1 1 calc R . .
C9 C 0.10259(13) 0.57610(10) -0.06111(11) 0.0350(3) Uani 1 1 d D . .
H9 H 0.0387 0.5921 -0.0475 0.042 Uiso 1 1 calc R . .
C10 C 0.15802(13) 0.62995(9) -0.09777(11) 0.0364(4) Uani 1 1 d D . .
H10 H 0.1324 0.6830 -0.1095 0.044 Uiso 1 1 calc R . .
C11 C 0.25121(13) 0.60632(9) -0.11744(11) 0.0347(3) Uani 1 1 d D . .
H11 H 0.2891 0.6431 -0.1432 0.042 Uiso 1 1 calc R . .
C12 C 0.28938(12) 0.52889(9) -0.09965(10) 0.0279(3) Uani 1 1 d . . .
H12 H 0.3536 0.5133 -0.1130 0.033 Uiso 1 1 calc R . .
C13 C 0.36408(11) 0.35359(8) -0.10856(9) 0.0229(3) Uani 1 1 d . . .
C14 C 0.47722(12) 0.35229(8) -0.07682(11) 0.0273(3) Uani 1 1 d . . .
H14 H 0.5134 0.3629 -0.0152 0.033 Uiso 1 1 calc R . .
C15 C 0.53787(14) 0.33556(9) -0.13501(12) 0.0369(4) Uani 1 1 d . . .
H15 H 0.6151 0.3339 -0.1125 0.044 Uiso 1 1 calc R . .
C16 C 0.48651(16) 0.32131(10) -0.22511(12) 0.0417(4) Uani 1 1 d . . .
H16 H 0.5282 0.3105 -0.2646 0.050 Uiso 1 1 calc R . .
C17 C 0.37424(16) 0.32281(10) -0.25741(11) 0.0404(4) Uani 1 1 d . . .
H17 H 0.3386 0.3137 -0.3195 0.048 Uiso 1 1 calc R . .
C18 C 0.31330(14) 0.33758(9) -0.19961(10) 0.0316(3) Uani 1 1 d . . .
H18 H 0.2361 0.3368 -0.2221 0.038 Uiso 1 1 calc R . .
C19 C 0.13898(11) 0.15232(8) 0.11027(9) 0.0227(3) Uani 1 1 d . . .
C20 C 0.16963(11) 0.07660(8) 0.15052(9) 0.0223(3) Uani 1 1 d . . .
C21 C 0.25430(11) 0.08802(8) 0.23220(9) 0.0236(3) Uani 1 1 d . . .
C22 C 0.27425(12) 0.17107(8) 0.24404(9) 0.0251(3) Uani 1 1 d . . .
C23 C 0.20148(11) 0.21072(8) 0.17020(9) 0.0236(3) Uani 1 1 d . . .
C24 C 0.04720(12) 0.16939(10) 0.02641(11) 0.0345(3) Uani 1 1 d . . .
H24A H 0.0380 0.1244 -0.0151 0.052 Uiso 1 1 calc R . .
H24B H 0.0639 0.2174 -0.0024 0.052 Uiso 1 1 calc R . .
H24C H -0.0202 0.1775 0.0420 0.052 Uiso 1 1 calc R . .
C25 C 0.10848(12) 0.00105(9) 0.11821(10) 0.0295(3) Uani 1 1 d . . .
H25A H 0.0333 0.0067 0.1196 0.044 Uiso 1 1 calc R . .
H25B H 0.1437 -0.0430 0.1574 0.044 Uiso 1 1 calc R . .
H25C H 0.1084 -0.0099 0.0565 0.044 Uiso 1 1 calc R . .
C26 C 0.30380(14) 0.02734(10) 0.30355(10) 0.0337(3) Uani 1 1 d . . .
H26A H 0.2722 -0.0250 0.2837 0.051 Uiso 1 1 calc R . .
H26B H 0.2888 0.0421 0.3594 0.051 Uiso 1 1 calc R . .
H26C H 0.3827 0.0254 0.3141 0.051 Uiso 1 1 calc R . .
C27 C 0.34855(14) 0.20803(11) 0.32806(10) 0.0375(4) Uani 1 1 d . . .
H27A H 0.3588 0.2645 0.3172 0.056 Uiso 1 1 calc R . .
H27B H 0.4192 0.1809 0.3447 0.056 Uiso 1 1 calc R . .
H27C H 0.3162 0.2028 0.3771 0.056 Uiso 1 1 calc R . .
C28 C 0.18314(13) 0.29862(9) 0.15946(11) 0.0319(3) Uani 1 1 d . . .
H28A H 0.1192 0.3132 0.1776 0.048 Uiso 1 1 calc R . .
H28B H 0.1710 0.3133 0.0964 0.048 Uiso 1 1 calc R . .
H28C H 0.2472 0.3268 0.1974 0.048 Uiso 1 1 calc R . .
C29 C 0.46852(11) 0.04600(8) 0.12706(9) 0.0220(3) Uani 1 1 d . . .
C30 C 0.47270(10) 0.10229(8) 0.06032(9) 0.0207(3) Uani 1 1 d . . .
C31 C 0.37870(11) 0.09223(8) -0.01456(9) 0.0202(2) Uani 1 1 d . . .
C32 C 0.31742(11) 0.02822(8) 0.00443(9) 0.0208(3) Uani 1 1 d . . .
C33 C 0.37431(11) -0.00178(8) 0.09131(9) 0.0218(3) Uani 1 1 d . . .
C34 C 0.55585(12) 0.03419(10) 0.21518(10) 0.0319(3) Uani 1 1 d . . .
H34A H 0.5382 -0.0123 0.2460 0.048 Uiso 1 1 calc R . .
H34B H 0.5603 0.0814 0.2529 0.048 Uiso 1 1 calc R . .
H34C H 0.6259 0.0257 0.2041 0.048 Uiso 1 1 calc R . .
C35 C 0.56280(11) 0.16066(9) 0.06774(10) 0.0265(3) Uani 1 1 d . . .
H35A H 0.6224 0.1344 0.0520 0.040 Uiso 1 1 calc R . .
H35B H 0.5895 0.1806 0.1296 0.040 Uiso 1 1 calc R . .
H35C H 0.5355 0.2051 0.0265 0.040 Uiso 1 1 calc R . .
C36 C 0.34841(12) 0.14000(9) -0.09990(9) 0.0269(3) Uani 1 1 d . . .
H36A H 0.3282 0.1040 -0.1517 0.040 Uiso 1 1 calc R . .
H36B H 0.4106 0.1725 -0.1020 0.040 Uiso 1 1 calc R . .
H36C H 0.2867 0.1746 -0.1016 0.040 Uiso 1 1 calc R . .
C37 C 0.21877(12) -0.00743(9) -0.06269(10) 0.0279(3) Uani 1 1 d . . .
H37A H 0.1574 0.0296 -0.0733 0.042 Uiso 1 1 calc R . .
H37B H 0.2001 -0.0576 -0.0390 0.042 Uiso 1 1 calc R . .
H37C H 0.2345 -0.0174 -0.1194 0.042 Uiso 1 1 calc R . .
C38 C 0.35386(13) -0.07954(8) 0.13094(11) 0.0306(3) Uani 1 1 d . . .
H38A H 0.4046 -0.1197 0.1219 0.046 Uiso 1 1 calc R . .
H38B H 0.2789 -0.0967 0.1013 0.046 Uiso 1 1 calc R . .
H38C H 0.3648 -0.0728 0.1955 0.046 Uiso 1 1 calc R . .
O1 O 0.36727(8) 0.23767(5) 0.08843(7) 0.0231(2) Uani 1 1 d . . .
P1 P 0.27573(3) 0.36969(2) -0.03717(2) 0.02029(8) Uani 1 1 d . . .
Ti1 Ti 0.319470(18) 0.133508(13) 0.109886(15) 0.01638(6) Uani 1 1 d . . .


_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
C1 O1 1.3269(15) . ?
C1 C6 1.4024(19) . ?
C1 C2 1.4151(18) . ?
C2 C3 1.3966(18) . ?
C2 P1 1.8287(14) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.3936(19) . ?
C7 C8 1.3956(19) . ?
C7 P1 1.8407(14) . ?
C8 C9 1.385(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3806(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3851(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 C18 1.398(2) . ?
C13 P1 1.8384(14) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.4221(19) . ?
C19 C23 1.4254(19) . ?
C19 C24 1.502(2) . ?
C19 Ti1 2.3499(13) . ?
C20 C21 1.4174(19) . ?
C20 C25 1.4998(19) . ?
C20 Ti1 2.4065(13) . ?
C21 C22 1.422(2) . ?
C21 C26 1.503(2) . ?
C21 Ti1 2.4297(13) . ?
C22 C23 1.413(2) . ?
C22 C27 1.504(2) . ?
C22 Ti1 2.4204(13) . ?
C23 C28 1.4986(19) . ?
C23 Ti1 2.3985(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.4203(18) . ?
C29 C33 1.4219(19) . ?
C29 C34 1.5029(19) . ?
C29 Ti1 2.3703(13) . ?
C30 C31 1.4155(18) . ?
C30 C35 1.4982(19) . ?
C30 Ti1 2.3877(13) . ?
C31 C32 1.4188(18) . ?
C31 C36 1.5018(18) . ?
C31 Ti1 2.3942(13) . ?
C32 C33 1.4238(18) . ?
C32 C37 1.5055(18) . ?
C32 Ti1 2.4119(13) . ?
C33 C38 1.5036(19) . ?
C33 Ti1 2.4262(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1 Ti1 1.9200(9) . ?

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
O1 C1 C6 120.28(12) . . ?
O1 C1 C2 120.65(12) . . ?
C6 C1 C2 119.06(12) . . ?
C3 C2 C1 118.71(12) . . ?
C3 C2 P1 124.36(10) . . ?
C1 C2 P1 116.92(9) . . ?
C4 C3 C2 121.64(13) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.23(13) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.55(13) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.73(13) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 118.23(13) . . ?
C12 C7 P1 124.75(10) . . ?
C8 C7 P1 117.00(10) . . ?
C9 C8 C7 121.02(13) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.14(14) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.74(14) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.19(14) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.68(13) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.44(13) . . ?
C14 C13 P1 124.18(11) . . ?
C18 C13 P1 117.29(11) . . ?
C13 C14 C15 120.37(15) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.47(16) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.63(15) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.25(16) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.81(15) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C23 107.54(12) . . ?
C20 C19 C24 126.58(13) . . ?
C23 C19 C24 125.39(13) . . ?
C20 C19 Ti1 74.79(7) . . ?
C23 C19 Ti1 74.40(8) . . ?
C24 C19 Ti1 122.87(10) . . ?
C21 C20 C19 108.11(12) . . ?
C21 C20 C25 126.88(13) . . ?
C19 C20 C25 124.26(13) . . ?
C21 C20 Ti1 73.86(7) . . ?
C19 C20 Ti1 70.44(7) . . ?
C25 C20 Ti1 129.09(9) . . ?
C20 C21 C22 108.03(12) . . ?
C20 C21 C26 127.77(13) . . ?
C22 C21 C26 123.46(13) . . ?
C20 C21 Ti1 72.06(7) . . ?
C22 C21 Ti1 72.59(7) . . ?
C26 C21 Ti1 128.71(10) . . ?
C23 C22 C21 107.96(12) . . ?
C23 C22 C27 127.28(14) . . ?
C21 C22 C27 124.17(14) . . ?
C23 C22 Ti1 72.10(8) . . ?
C21 C22 Ti1 73.30(8) . . ?
C27 C22 Ti1 127.23(10) . . ?
C22 C23 C19 108.25(12) . . ?
C22 C23 C28 126.86(13) . . ?
C19 C23 C28 124.61(13) . . ?
C22 C23 Ti1 73.80(8) . . ?
C19 C23 Ti1 70.68(7) . . ?
C28 C23 Ti1 126.00(9) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C33 107.87(11) . . ?
C30 C29 C34 125.06(13) . . ?
C33 C29 C34 126.73(13) . . ?
C30 C29 Ti1 73.30(7) . . ?
C33 C29 Ti1 74.92(7) . . ?
C34 C29 Ti1 122.84(10) . . ?
C31 C30 C29 108.19(12) . . ?
C31 C30 C35 126.29(12) . . ?
C29 C30 C35 125.50(12) . . ?
C31 C30 Ti1 73.03(7) . . ?
C29 C30 Ti1 71.96(7) . . ?
C35 C30 Ti1 121.93(9) . . ?
C30 C31 C32 108.06(11) . . ?
C30 C31 C36 126.53(12) . . ?
C32 C31 C36 125.41(12) . . ?
C30 C31 Ti1 72.53(7) . . ?
C32 C31 Ti1 73.52(7) . . ?
C36 C31 Ti1 120.17(9) . . ?
C31 C32 C33 108.00(11) . . ?
C31 C32 C37 124.30(12) . . ?
C33 C32 C37 127.14(12) . . ?
C31 C32 Ti1 72.15(7) . . ?
C33 C32 Ti1 73.43(7) . . ?
C37 C32 Ti1 126.81(9) . . ?
C29 C33 C32 107.78(11) . . ?
C29 C33 C38 124.46(12) . . ?
C32 C33 C38 126.57(13) . . ?
C29 C33 Ti1 70.62(7) . . ?
C32 C33 Ti1 72.34(7) . . ?
C38 C33 Ti1 132.30(10) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 O1 Ti1 147.59(9) . . ?
C2 P1 C13 101.34(6) . . ?
C2 P1 C7 101.71(6) . . ?
C13 P1 C7 101.71(6) . . ?
O1 Ti1 C19 104.35(4) . . ?
O1 Ti1 C29 107.12(4) . . ?
C19 Ti1 C29 148.51(5) . . ?
O1 Ti1 C30 78.67(4) . . ?
C19 Ti1 C30 161.32(5) . . ?
C29 Ti1 C30 34.73(4) . . ?
O1 Ti1 C31 85.71(4) . . ?
C19 Ti1 C31 126.90(5) . . ?
C29 Ti1 C31 57.64(4) . . ?
C30 Ti1 C31 34.44(4) . . ?
O1 Ti1 C23 81.34(4) . . ?
C19 Ti1 C23 34.92(5) . . ?
C29 Ti1 C23 151.72(5) . . ?
C30 Ti1 C23 158.64(5) . . ?
C31 Ti1 C23 150.58(5) . . ?
O1 Ti1 C20 137.27(4) . . ?
C19 Ti1 C20 34.77(5) . . ?
C29 Ti1 C20 114.28(5) . . ?
C30 Ti1 C20 143.77(5) . . ?
C31 Ti1 C20 125.23(5) . . ?
C23 Ti1 C20 57.11(5) . . ?
O1 Ti1 C32 119.27(4) . . ?
C19 Ti1 C32 107.12(5) . . ?
C29 Ti1 C32 57.46(4) . . ?
C30 Ti1 C32 57.10(4) . . ?
C31 Ti1 C32 34.34(4) . . ?
C23 Ti1 C32 142.00(5) . . ?
C20 Ti1 C32 92.51(5) . . ?
O1 Ti1 C22 94.97(4) . . ?
C19 Ti1 C22 57.63(5) . . ?
C29 Ti1 C22 117.63(5) . . ?
C30 Ti1 C22 140.99(5) . . ?
C31 Ti1 C22 175.11(5) . . ?
C23 Ti1 C22 34.10(5) . . ?
C20 Ti1 C22 56.86(5) . . ?
C32 Ti1 C22 145.66(5) . . ?
O1 Ti1 C33 135.61(4) . . ?
C19 Ti1 C33 116.82(5) . . ?
C29 Ti1 C33 34.46(5) . . ?
C30 Ti1 C33 57.01(5) . . ?
C31 Ti1 C33 56.98(4) . . ?
C23 Ti1 C33 142.85(5) . . ?
C20 Ti1 C33 86.82(5) . . ?
C32 Ti1 C33 34.23(4) . . ?
C22 Ti1 C33 120.22(5) . . ?
O1 Ti1 C21 129.04(4) . . ?
C19 Ti1 C21 57.47(5) . . ?
C29 Ti1 C21 100.20(5) . . ?
C30 Ti1 C21 134.58(5) . . ?
C31 Ti1 C21 144.74(5) . . ?
C23 Ti1 C21 56.72(5) . . ?
C20 Ti1 C21 34.08(5) . . ?
C32 Ti1 C21 111.68(5) . . ?
C22 Ti1 C21 34.11(5) . . ?
C33 Ti1 C21 88.91(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
O1 C1 C2 C3 178.22(11) . . . . ?
C6 C1 C2 C3 -3.01(18) . . . . ?
O1 C1 C2 P1 -0.77(16) . . . . ?
C6 C1 C2 P1 178.00(10) . . . . ?
C1 C2 C3 C4 1.42(19) . . . . ?
P1 C2 C3 C4 -179.67(10) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C3 C4 C5 C6 -1.4(2) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
O1 C1 C6 C5 -178.74(12) . . . . ?
C2 C1 C6 C5 2.5(2) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
P1 C7 C8 C9 -179.94(12) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C7 0.4(2) . . . . ?
C8 C7 C12 C11 0.4(2) . . . . ?
P1 C7 C12 C11 179.20(12) . . . . ?
C18 C13 C14 C15 0.2(2) . . . . ?
P1 C13 C14 C15 176.65(11) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C13 2.0(2) . . . . ?
C14 C13 C18 C17 -1.7(2) . . . . ?
P1 C13 C18 C17 -178.40(12) . . . . ?
C23 C19 C20 C21 -3.03(15) . . . . ?
C24 C19 C20 C21 -175.34(13) . . . . ?
Ti1 C19 C20 C21 64.74(9) . . . . ?
C23 C19 C20 C25 167.63(12) . . . . ?
C24 C19 C20 C25 -4.7(2) . . . . ?
Ti1 C19 C20 C25 -124.59(13) . . . . ?
C23 C19 C20 Ti1 -67.78(9) . . . . ?
C24 C19 C20 Ti1 119.91(14) . . . . ?
C19 C20 C21 C22 1.61(15) . . . . ?
C25 C20 C21 C22 -168.74(13) . . . . ?
Ti1 C20 C21 C22 64.14(9) . . . . ?
C19 C20 C21 C26 171.97(14) . . . . ?
C25 C20 C21 C26 1.6(2) . . . . ?
Ti1 C20 C21 C26 -125.51(15) . . . . ?
C19 C20 C21 Ti1 -62.53(9) . . . . ?
C25 C20 C21 Ti1 127.12(14) . . . . ?
C20 C21 C22 C23 0.45(15) . . . . ?
C26 C21 C22 C23 -170.42(13) . . . . ?
Ti1 C21 C22 C23 64.24(9) . . . . ?
C20 C21 C22 C27 172.16(13) . . . . ?
C26 C21 C22 C27 1.3(2) . . . . ?
Ti1 C21 C22 C27 -124.04(14) . . . . ?
C20 C21 C22 Ti1 -63.80(9) . . . . ?
C26 C21 C22 Ti1 125.34(14) . . . . ?
C21 C22 C23 C19 -2.33(15) . . . . ?
C27 C22 C23 C19 -173.71(13) . . . . ?
Ti1 C22 C23 C19 62.70(9) . . . . ?
C21 C22 C23 C28 171.80(13) . . . . ?
C27 C22 C23 C28 0.4(2) . . . . ?
Ti1 C22 C23 C28 -123.17(14) . . . . ?
C21 C22 C23 Ti1 -65.03(9) . . . . ?
C27 C22 C23 Ti1 123.58(14) . . . . ?
C20 C19 C23 C22 3.32(15) . . . . ?
C24 C19 C23 C22 175.74(13) . . . . ?
Ti1 C19 C23 C22 -64.73(9) . . . . ?
C20 C19 C23 C28 -170.97(12) . . . . ?
C24 C19 C23 C28 1.4(2) . . . . ?
Ti1 C19 C23 C28 120.98(13) . . . . ?
C20 C19 C23 Ti1 68.04(9) . . . . ?
C24 C19 C23 Ti1 -119.53(14) . . . . ?
C33 C29 C30 C31 3.01(15) . . . . ?
C34 C29 C30 C31 176.71(13) . . . . ?
Ti1 C29 C30 C31 -64.53(9) . . . . ?
C33 C29 C30 C35 -175.66(12) . . . . ?
C34 C29 C30 C35 -2.0(2) . . . . ?
Ti1 C29 C30 C35 116.80(13) . . . . ?
C33 C29 C30 Ti1 67.53(9) . . . . ?
C34 C29 C30 Ti1 -118.77(14) . . . . ?
C29 C30 C31 C32 -1.62(15) . . . . ?
C35 C30 C31 C32 177.04(12) . . . . ?
Ti1 C30 C31 C32 -65.45(9) . . . . ?
C29 C30 C31 C36 178.83(13) . . . . ?
C35 C30 C31 C36 -2.5(2) . . . . ?
Ti1 C30 C31 C36 115.00(13) . . . . ?
C29 C30 C31 Ti1 63.83(9) . . . . ?
C35 C30 C31 Ti1 -117.51(13) . . . . ?
C30 C31 C32 C33 -0.39(15) . . . . ?
C36 C31 C32 C33 179.17(12) . . . . ?
Ti1 C31 C32 C33 -65.19(9) . . . . ?
C30 C31 C32 C37 -172.35(12) . . . . ?
C36 C31 C32 C37 7.2(2) . . . . ?
Ti1 C31 C32 C37 122.84(13) . . . . ?
C30 C31 C32 Ti1 64.80(9) . . . . ?
C36 C31 C32 Ti1 -115.64(13) . . . . ?
C30 C29 C33 C32 -3.23(15) . . . . ?
C34 C29 C33 C32 -176.80(13) . . . . ?
Ti1 C29 C33 C32 63.22(9) . . . . ?
C30 C29 C33 C38 164.95(13) . . . . ?
C34 C29 C33 C38 -8.6(2) . . . . ?
Ti1 C29 C33 C38 -128.60(13) . . . . ?
C30 C29 C33 Ti1 -66.45(9) . . . . ?
C34 C29 C33 Ti1 119.99(14) . . . . ?
C31 C32 C33 C29 2.24(15) . . . . ?
C37 C32 C33 C29 173.91(13) . . . . ?
Ti1 C32 C33 C29 -62.10(9) . . . . ?
C31 C32 C33 C38 -165.62(13) . . . . ?
C37 C32 C33 C38 6.0(2) . . . . ?
Ti1 C32 C33 C38 130.03(14) . . . . ?
C31 C32 C33 Ti1 64.35(9) . . . . ?
C37 C32 C33 Ti1 -123.98(14) . . . . ?
C6 C1 O1 Ti1 36.4(2) . . . . ?
C2 C1 O1 Ti1 -144.81(13) . . . . ?
C3 C2 P1 C13 93.06(12) . . . . ?
C1 C2 P1 C13 -88.01(10) . . . . ?
C3 C2 P1 C7 -11.60(12) . . . . ?
C1 C2 P1 C7 167.33(10) . . . . ?
C14 C13 P1 C2 -1.71(13) . . . . ?
C18 C13 P1 C2 174.81(11) . . . . ?
C14 C13 P1 C7 102.94(12) . . . . ?
C18 C13 P1 C7 -80.54(12) . . . . ?
C12 C7 P1 C2 84.60(13) . . . . ?
C8 C7 P1 C2 -96.61(11) . . . . ?
C12 C7 P1 C13 -19.77(14) . . . . ?
C8 C7 P1 C13 159.02(11) . . . . ?
C1 O1 Ti1 C19 84.82(16) . . . . ?
C1 O1 Ti1 C29 -93.93(16) . . . . ?
C1 O1 Ti1 C30 -114.09(16) . . . . ?
C1 O1 Ti1 C31 -148.15(16) . . . . ?
C1 O1 Ti1 C23 58.35(16) . . . . ?
C1 O1 Ti1 C20 71.38(18) . . . . ?
C1 O1 Ti1 C32 -155.72(15) . . . . ?
C1 O1 Ti1 C22 26.99(16) . . . . ?
C1 O1 Ti1 C33 -117.20(16) . . . . ?
C1 O1 Ti1 C21 25.30(18) . . . . ?
C20 C19 Ti1 O1 -163.94(8) . . . . ?
C23 C19 Ti1 O1 -50.35(9) . . . . ?
C24 C19 Ti1 O1 72.03(12) . . . . ?
C20 C19 Ti1 C29 13.77(13) . . . . ?
C23 C19 Ti1 C29 127.36(10) . . . . ?
C24 C19 Ti1 C29 -110.27(13) . . . . ?
C20 C19 Ti1 C30 98.96(16) . . . . ?
C23 C19 Ti1 C30 -147.45(14) . . . . ?
C24 C19 Ti1 C30 -25.1(2) . . . . ?
C20 C19 Ti1 C31 100.57(9) . . . . ?
C23 C19 Ti1 C31 -145.83(8) . . . . ?
C24 C19 Ti1 C31 -23.46(14) . . . . ?
C20 C19 Ti1 C23 -113.59(12) . . . . ?
C24 C19 Ti1 C23 122.37(15) . . . . ?
C23 C19 Ti1 C20 113.59(12) . . . . ?
C24 C19 Ti1 C20 -124.03(15) . . . . ?
C20 C19 Ti1 C32 68.70(8) . . . . ?
C23 C19 Ti1 C32 -177.71(8) . . . . ?
C24 C19 Ti1 C32 -55.34(13) . . . . ?
C20 C19 Ti1 C22 -77.17(8) . . . . ?
C23 C19 Ti1 C22 36.42(8) . . . . ?
C24 C19 Ti1 C22 158.79(14) . . . . ?
C20 C19 Ti1 C33 33.15(9) . . . . ?
C23 C19 Ti1 C33 146.74(8) . . . . ?
C24 C19 Ti1 C33 -90.88(12) . . . . ?
C20 C19 Ti1 C21 -36.50(8) . . . . ?
C23 C19 Ti1 C21 77.09(8) . . . . ?
C24 C19 Ti1 C21 -160.53(14) . . . . ?
C30 C29 Ti1 O1 -36.39(9) . . . . ?
C33 C29 Ti1 O1 -150.76(7) . . . . ?
C34 C29 Ti1 O1 84.95(12) . . . . ?
C30 C29 Ti1 C19 145.94(9) . . . . ?
C33 C29 Ti1 C19 31.56(13) . . . . ?
C34 C29 Ti1 C19 -92.72(14) . . . . ?
C33 C29 Ti1 C30 -114.37(11) . . . . ?
C34 C29 Ti1 C30 121.34(15) . . . . ?
C30 C29 Ti1 C31 36.89(7) . . . . ?
C33 C29 Ti1 C31 -77.48(8) . . . . ?
C34 C29 Ti1 C31 158.23(13) . . . . ?
C30 C29 Ti1 C23 -140.26(10) . . . . ?
C33 C29 Ti1 C23 105.36(11) . . . . ?
C34 C29 Ti1 C23 -18.92(18) . . . . ?
C30 C29 Ti1 C20 154.50(7) . . . . ?
C33 C29 Ti1 C20 40.13(9) . . . . ?
C34 C29 Ti1 C20 -84.16(12) . . . . ?
C30 C29 Ti1 C32 77.84(8) . . . . ?
C33 C29 Ti1 C32 -36.53(7) . . . . ?
C34 C29 Ti1 C32 -160.82(13) . . . . ?
C30 C29 Ti1 C22 -141.66(8) . . . . ?
C33 C29 Ti1 C22 103.97(8) . . . . ?
C34 C29 Ti1 C22 -20.32(13) . . . . ?
C30 C29 Ti1 C33 114.37(11) . . . . ?
C34 C29 Ti1 C33 -124.29(15) . . . . ?
C30 C29 Ti1 C21 -172.86(8) . . . . ?
C33 C29 Ti1 C21 72.77(8) . . . . ?
C34 C29 Ti1 C21 -51.52(12) . . . . ?
C31 C30 Ti1 O1 -99.06(8) . . . . ?
C29 C30 Ti1 O1 144.68(8) . . . . ?
C35 C30 Ti1 O1 23.56(10) . . . . ?
C31 C30 Ti1 C19 2.29(19) . . . . ?
C29 C30 Ti1 C19 -113.98(15) . . . . ?
C35 C30 Ti1 C19 124.91(15) . . . . ?
C31 C30 Ti1 C29 116.27(11) . . . . ?
C35 C30 Ti1 C29 -121.11(14) . . . . ?
C29 C30 Ti1 C31 -116.27(11) . . . . ?
C35 C30 Ti1 C31 122.62(14) . . . . ?
C31 C30 Ti1 C23 -119.99(13) . . . . ?
C29 C30 Ti1 C23 123.74(13) . . . . ?
C35 C30 Ti1 C23 2.6(2) . . . . ?
C31 C30 Ti1 C20 74.66(11) . . . . ?
C29 C30 Ti1 C20 -41.61(12) . . . . ?
C35 C30 Ti1 C20 -162.72(10) . . . . ?
C31 C30 Ti1 C32 37.29(7) . . . . ?
C29 C30 Ti1 C32 -78.98(8) . . . . ?
C35 C30 Ti1 C32 159.91(13) . . . . ?
C31 C30 Ti1 C22 177.09(8) . . . . ?
C29 C30 Ti1 C22 60.82(11) . . . . ?
C35 C30 Ti1 C22 -60.29(14) . . . . ?
C31 C30 Ti1 C33 78.35(8) . . . . ?
C29 C30 Ti1 C33 -37.92(8) . . . . ?
C35 C30 Ti1 C33 -159.03(13) . . . . ?
C31 C30 Ti1 C21 126.16(8) . . . . ?
C29 C30 Ti1 C21 9.89(11) . . . . ?
C35 C30 Ti1 C21 -111.22(11) . . . . ?
C30 C31 Ti1 O1 76.17(8) . . . . ?
C32 C31 Ti1 O1 -168.23(8) . . . . ?
C36 C31 Ti1 O1 -46.44(10) . . . . ?
C30 C31 Ti1 C19 -179.08(7) . . . . ?
C32 C31 Ti1 C19 -63.49(9) . . . . ?
C36 C31 Ti1 C19 58.31(12) . . . . ?
C30 C31 Ti1 C29 -37.22(8) . . . . ?
C32 C31 Ti1 C29 78.38(8) . . . . ?
C36 C31 Ti1 C29 -159.83(12) . . . . ?
C32 C31 Ti1 C30 115.60(11) . . . . ?
C36 C31 Ti1 C30 -122.61(14) . . . . ?
C30 C31 Ti1 C23 140.04(10) . . . . ?
C32 C31 Ti1 C23 -104.36(11) . . . . ?
C36 C31 Ti1 C23 17.43(16) . . . . ?
C30 C31 Ti1 C20 -135.75(8) . . . . ?
C32 C31 Ti1 C20 -20.15(9) . . . . ?
C36 C31 Ti1 C20 101.64(11) . . . . ?
C30 C31 Ti1 C32 -115.60(11) . . . . ?
C36 C31 Ti1 C32 121.79(14) . . . . ?
C30 C31 Ti1 C33 -78.43(8) . . . . ?
C32 C31 Ti1 C33 37.17(7) . . . . ?
C36 C31 Ti1 C33 158.97(12) . . . . ?
C30 C31 Ti1 C21 -95.00(10) . . . . ?
C32 C31 Ti1 C21 20.60(12) . . . . ?
C36 C31 Ti1 C21 142.39(10) . . . . ?
C22 C23 Ti1 O1 -112.40(8) . . . . ?
C19 C23 Ti1 O1 131.02(8) . . . . ?
C28 C23 Ti1 O1 11.73(13) . . . . ?
C22 C23 Ti1 C19 116.58(12) . . . . ?
C28 C23 Ti1 C19 -119.29(16) . . . . ?
C22 C23 Ti1 C29 -2.21(14) . . . . ?
C19 C23 Ti1 C29 -118.79(11) . . . . ?
C28 C23 Ti1 C29 121.92(14) . . . . ?
C22 C23 Ti1 C30 -91.65(15) . . . . ?
C19 C23 Ti1 C30 151.77(12) . . . . ?
C28 C23 Ti1 C30 32.5(2) . . . . ?
C22 C23 Ti1 C31 -177.31(9) . . . . ?
C19 C23 Ti1 C31 66.11(12) . . . . ?
C28 C23 Ti1 C31 -53.18(17) . . . . ?
C22 C23 Ti1 C20 78.09(8) . . . . ?
C19 C23 Ti1 C20 -38.48(8) . . . . ?
C28 C23 Ti1 C20 -157.77(15) . . . . ?
C22 C23 Ti1 C32 120.13(9) . . . . ?
C19 C23 Ti1 C32 3.55(12) . . . . ?
C28 C23 Ti1 C32 -115.74(13) . . . . ?
C19 C23 Ti1 C22 -116.58(12) . . . . ?
C28 C23 Ti1 C22 124.13(16) . . . . ?
C22 C23 Ti1 C33 62.43(11) . . . . ?
C19 C23 Ti1 C33 -54.14(12) . . . . ?
C28 C23 Ti1 C33 -173.43(11) . . . . ?
C22 C23 Ti1 C21 37.15(8) . . . . ?
C19 C23 Ti1 C21 -79.43(9) . . . . ?
C28 C23 Ti1 C21 161.28(15) . . . . ?
C21 C20 Ti1 O1 -93.24(10) . . . . ?
C19 C20 Ti1 O1 23.26(11) . . . . ?
C25 C20 Ti1 O1 142.02(11) . . . . ?
C21 C20 Ti1 C19 -116.50(12) . . . . ?
C25 C20 Ti1 C19 118.76(16) . . . . ?
C21 C20 Ti1 C29 71.34(9) . . . . ?
C19 C20 Ti1 C29 -172.16(8) . . . . ?
C25 C20 Ti1 C29 -53.40(14) . . . . ?
C21 C20 Ti1 C30 95.86(10) . . . . ?
C19 C20 Ti1 C30 -147.64(9) . . . . ?
C25 C20 Ti1 C30 -28.88(17) . . . . ?
C21 C20 Ti1 C31 137.74(8) . . . . ?
C19 C20 Ti1 C31 -105.75(8) . . . . ?
C25 C20 Ti1 C31 13.01(15) . . . . ?
C21 C20 Ti1 C23 -77.85(9) . . . . ?
C19 C20 Ti1 C23 38.66(8) . . . . ?
C25 C20 Ti1 C23 157.42(14) . . . . ?
C21 C20 Ti1 C32 126.52(8) . . . . ?
C19 C20 Ti1 C32 -116.97(8) . . . . ?
C25 C20 Ti1 C32 1.79(13) . . . . ?
C21 C20 Ti1 C22 -36.91(8) . . . . ?
C19 C20 Ti1 C22 79.59(9) . . . . ?
C25 C20 Ti1 C22 -161.64(15) . . . . ?
C21 C20 Ti1 C33 92.76(8) . . . . ?
C19 C20 Ti1 C33 -150.74(8) . . . . ?
C25 C20 Ti1 C33 -31.98(13) . . . . ?
C19 C20 Ti1 C21 116.50(12) . . . . ?
C25 C20 Ti1 C21 -124.73(16) . . . . ?
C31 C32 Ti1 O1 13.48(9) . . . . ?
C33 C32 Ti1 O1 129.23(8) . . . . ?
C37 C32 Ti1 O1 -106.42(12) . . . . ?
C31 C32 Ti1 C19 131.51(8) . . . . ?
C33 C32 Ti1 C19 -112.74(8) . . . . ?
C37 C32 Ti1 C19 11.62(13) . . . . ?
C31 C32 Ti1 C29 -78.96(8) . . . . ?
C33 C32 Ti1 C29 36.79(8) . . . . ?
C37 C32 Ti1 C29 161.14(13) . . . . ?
C31 C32 Ti1 C30 -37.40(7) . . . . ?
C33 C32 Ti1 C30 78.35(8) . . . . ?
C37 C32 Ti1 C30 -157.30(13) . . . . ?
C33 C32 Ti1 C31 115.75(11) . . . . ?
C37 C32 Ti1 C31 -119.90(15) . . . . ?
C31 C32 Ti1 C23 129.39(9) . . . . ?
C33 C32 Ti1 C23 -114.86(9) . . . . ?
C37 C32 Ti1 C23 9.49(16) . . . . ?
C31 C32 Ti1 C20 163.64(8) . . . . ?
C33 C32 Ti1 C20 -80.61(8) . . . . ?
C37 C32 Ti1 C20 43.74(12) . . . . ?
C31 C32 Ti1 C22 -171.32(8) . . . . ?
C33 C32 Ti1 C22 -55.57(12) . . . . ?
C37 C32 Ti1 C22 68.78(15) . . . . ?
C31 C32 Ti1 C33 -115.75(11) . . . . ?
C37 C32 Ti1 C33 124.35(15) . . . . ?
C31 C32 Ti1 C21 -167.37(7) . . . . ?
C33 C32 Ti1 C21 -51.62(9) . . . . ?
C37 C32 Ti1 C21 72.73(12) . . . . ?
C23 C22 Ti1 O1 66.55(8) . . . . ?
C21 C22 Ti1 O1 -177.65(8) . . . . ?
C27 C22 Ti1 O1 -57.09(14) . . . . ?
C23 C22 Ti1 C19 -37.31(8) . . . . ?
C21 C22 Ti1 C19 78.49(9) . . . . ?
C27 C22 Ti1 C19 -160.95(15) . . . . ?
C23 C22 Ti1 C29 178.82(8) . . . . ?
C21 C22 Ti1 C29 -65.38(9) . . . . ?
C27 C22 Ti1 C29 55.18(15) . . . . ?
C23 C22 Ti1 C30 144.66(8) . . . . ?
C21 C22 Ti1 C30 -99.54(10) . . . . ?
C27 C22 Ti1 C30 21.02(17) . . . . ?
C21 C22 Ti1 C23 115.80(12) . . . . ?
C27 C22 Ti1 C23 -123.64(17) . . . . ?
C23 C22 Ti1 C20 -78.92(9) . . . . ?
C21 C22 Ti1 C20 36.88(8) . . . . ?
C27 C22 Ti1 C20 157.44(16) . . . . ?
C23 C22 Ti1 C32 -109.25(10) . . . . ?
C21 C22 Ti1 C32 6.55(13) . . . . ?
C27 C22 Ti1 C32 127.11(13) . . . . ?
C23 C22 Ti1 C33 -141.72(8) . . . . ?
C21 C22 Ti1 C33 -25.93(10) . . . . ?
C27 C22 Ti1 C33 94.64(14) . . . . ?
C23 C22 Ti1 C21 -115.80(12) . . . . ?
C27 C22 Ti1 C21 120.56(17) . . . . ?
C29 C33 Ti1 O1 41.86(10) . . . . ?
C32 C33 Ti1 O1 -74.99(10) . . . . ?
C38 C33 Ti1 O1 161.25(12) . . . . ?
C29 C33 Ti1 C19 -162.16(8) . . . . ?
C32 C33 Ti1 C19 80.99(9) . . . . ?
C38 C33 Ti1 C19 -42.77(14) . . . . ?
C32 C33 Ti1 C29 -116.86(11) . . . . ?
C38 C33 Ti1 C29 119.39(16) . . . . ?
C29 C33 Ti1 C30 38.23(7) . . . . ?
C32 C33 Ti1 C30 -78.63(8) . . . . ?
C38 C33 Ti1 C30 157.62(15) . . . . ?
C29 C33 Ti1 C31 79.56(8) . . . . ?
C32 C33 Ti1 C31 -37.29(7) . . . . ?
C38 C33 Ti1 C31 -161.05(15) . . . . ?
C29 C33 Ti1 C23 -130.83(9) . . . . ?
C32 C33 Ti1 C23 112.31(10) . . . . ?
C38 C33 Ti1 C23 -11.44(17) . . . . ?
C29 C33 Ti1 C20 -143.96(8) . . . . ?
C32 C33 Ti1 C20 99.19(8) . . . . ?
C38 C33 Ti1 C20 -24.57(13) . . . . ?
C29 C33 Ti1 C32 116.86(11) . . . . ?
C38 C33 Ti1 C32 -123.75(17) . . . . ?
C29 C33 Ti1 C22 -95.72(8) . . . . ?
C32 C33 Ti1 C22 147.42(8) . . . . ?
C38 C33 Ti1 C22 23.67(15) . . . . ?
C29 C33 Ti1 C21 -109.91(8) . . . . ?
C32 C33 Ti1 C21 133.23(8) . . . . ?
C38 C33 Ti1 C21 9.48(13) . . . . ?
C20 C21 Ti1 O1 119.28(8) . . . . ?
C22 C21 Ti1 O1 3.01(11) . . . . ?
C26 C21 Ti1 O1 -116.28(12) . . . . ?
C20 C21 Ti1 C19 37.25(8) . . . . ?
C22 C21 Ti1 C19 -79.02(9) . . . . ?
C26 C21 Ti1 C19 161.69(15) . . . . ?
C20 C21 Ti1 C29 -118.66(8) . . . . ?
C22 C21 Ti1 C29 125.08(8) . . . . ?
C26 C21 Ti1 C29 5.79(13) . . . . ?
C20 C21 Ti1 C30 -124.37(9) . . . . ?
C22 C21 Ti1 C30 119.37(9) . . . . ?
C26 C21 Ti1 C30 0.08(16) . . . . ?
C20 C21 Ti1 C31 -72.10(11) . . . . ?
C22 C21 Ti1 C31 171.64(8) . . . . ?
C26 C21 Ti1 C31 52.35(16) . . . . ?
C20 C21 Ti1 C23 79.12(9) . . . . ?
C22 C21 Ti1 C23 -37.15(8) . . . . ?
C26 C21 Ti1 C23 -156.44(15) . . . . ?
C22 C21 Ti1 C20 -116.27(12) . . . . ?
C26 C21 Ti1 C20 124.44(16) . . . . ?
C20 C21 Ti1 C32 -59.76(9) . . . . ?
C22 C21 Ti1 C32 -176.03(8) . . . . ?
C26 C21 Ti1 C32 64.68(13) . . . . ?
C20 C21 Ti1 C22 116.27(12) . . . . ?
C26 C21 Ti1 C22 -119.29(16) . . . . ?
C20 C21 Ti1 C33 -85.94(8) . . . . ?
C22 C21 Ti1 C33 157.80(9) . . . . ?
C26 C21 Ti1 C33 38.51(13) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_ax0290
_database_code_depnum_ccdc_archive 'CCDC 1042511'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H48 O P Ti'
_chemical_formula_weight         527.57

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2942(4)
_cell_length_b                   10.2289(3)
_cell_length_c                   18.3519(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.637(1)
_cell_angle_gamma                90.00
_cell_volume                     3038.14(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.66

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76231
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         28.00
_reflns_number_total             7341
_reflns_number_gt                6345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+1.7462P] where P=(Fo²+2Fc²)/3'
_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_ls_extinction_coef       ?
_refine_ls_number_reflns         7341
_refine_ls_number_parameters     326
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C10A C 0.15888(12) 1.28374(19) 0.83991(16) 0.0400(3) Uani 0.782(3) 1 d PD A 1
H10A H 0.1633 1.3157 0.7900 0.048 Uiso 0.782(3) 1 calc PR A 1
C11A C 0.08220(15) 1.3458(2) 0.84936(18) 0.0400(3) Uani 0.782(3) 1 d PD A 1
H11A H 0.0327 1.3183 0.8062 0.060 Uiso 0.782(3) 1 calc PR A 1
H11B H 0.0870 1.4413 0.8491 0.060 Uiso 0.782(3) 1 calc PR A 1
H11C H 0.0779 1.3175 0.8988 0.060 Uiso 0.782(3) 1 calc PR A 1
C12A C 0.23550(14) 1.3291(2) 0.90719(14) 0.0400(3) Uani 0.782(3) 1 d PD A 1
H12A H 0.2850 1.2908 0.9015 0.060 Uiso 0.782(3) 1 calc PR A 1
H12B H 0.2313 1.3009 0.9567 0.060 Uiso 0.782(3) 1 calc PR A 1
H12C H 0.2392 1.4247 0.9064 0.060 Uiso 0.782(3) 1 calc PR A 1
C10B C 0.1737(5) 1.2648(5) 0.8810(5) 0.0400(3) Uani 0.218(3) 1 d PD A 2
H10B H 0.2131 1.2508 0.9353 0.048 Uiso 0.218(3) 1 calc PR A 2
C11B C 0.0972(5) 1.3332(9) 0.8868(6) 0.0400(3) Uani 0.218(3) 1 d PD A 2
H11D H 0.0703 1.2756 0.9134 0.060 Uiso 0.218(3) 1 calc PR A 2
H11E H 0.0586 1.3532 0.8344 0.060 Uiso 0.218(3) 1 calc PR A 2
H11F H 0.1140 1.4145 0.9165 0.060 Uiso 0.218(3) 1 calc PR A 2
C12B C 0.2179(5) 1.3496(8) 0.8391(5) 0.0400(3) Uani 0.218(3) 1 d PD A 2
H12D H 0.2657 1.3020 0.8355 0.060 Uiso 0.218(3) 1 calc PR A 2
H12E H 0.2367 1.4308 0.8683 0.060 Uiso 0.218(3) 1 calc PR A 2
H12F H 0.1798 1.3702 0.7866 0.060 Uiso 0.218(3) 1 calc PR A 2
C1 C 0.29297(8) 0.97524(13) 0.92998(8) 0.0202(3) Uani 1 1 d . . .
C2 C 0.25510(8) 1.04655(15) 0.86062(8) 0.0229(3) Uani 1 1 d . A .
C3 C 0.30300(10) 1.0778(2) 0.81561(9) 0.0368(4) Uani 1 1 d . . .
H3 H 0.2784 1.1262 0.7690 0.044 Uiso 1 1 calc R . .
C4 C 0.38497(10) 1.0408(2) 0.83632(10) 0.0437(5) Uani 1 1 d . . .
H4 H 0.4157 1.0628 0.8042 0.052 Uiso 1 1 calc R . .
C5 C 0.42141(10) 0.97136(19) 0.90456(10) 0.0351(4) Uani 1 1 d . . .
H5 H 0.4776 0.9454 0.9195 0.042 Uiso 1 1 calc R . .
C6 C 0.37644(9) 0.93985(16) 0.95078(8) 0.0267(3) Uani 1 1 d . . .
H6 H 0.4024 0.8931 0.9978 0.032 Uiso 1 1 calc R . .
C7 C 0.11099(10) 1.0859(2) 0.72571(9) 0.0372(4) Uani 1 1 d D A .
H7 H 0.1524 1.1288 0.7069 0.045 Uiso 1 1 calc R . .
C8 C 0.10392(15) 0.9429(3) 0.70236(12) 0.0605(6) Uani 1 1 d . . .
H8A H 0.0639 0.8996 0.7211 0.091 Uiso 1 1 calc R . .
H8B H 0.1580 0.9007 0.7254 0.091 Uiso 1 1 calc R . .
H8C H 0.0853 0.9361 0.6455 0.091 Uiso 1 1 calc R . .
C9 C 0.02759(12) 1.1542(2) 0.68846(13) 0.0533(6) Uani 1 1 d . . .
H9A H 0.0070 1.1390 0.6321 0.080 Uiso 1 1 calc R . .
H9B H 0.0343 1.2483 0.6987 0.080 Uiso 1 1 calc R . .
H9C H -0.0120 1.1190 0.7106 0.080 Uiso 1 1 calc R . .
C13 C 0.29142(9) 1.02651(14) 1.12980(8) 0.0223(3) Uani 1 1 d . . .
C14 C 0.20459(9) 1.03279(14) 1.10657(8) 0.0215(3) Uani 1 1 d . . .
C15 C 0.17782(9) 0.92970(15) 1.14329(8) 0.0243(3) Uani 1 1 d . . .
C16 C 0.24903(10) 0.85976(15) 1.18981(8) 0.0266(3) Uani 1 1 d . . .
C17 C 0.31899(9) 0.91734(15) 1.17941(8) 0.0257(3) Uani 1 1 d . . .
C18 C 0.34551(12) 1.12198(18) 1.10840(11) 0.0385(4) Uani 1 1 d . . .
H18A H 0.3167 1.1541 1.0554 0.058 Uiso 1 1 calc R . .
H18B H 0.3969 1.0787 1.1109 0.058 Uiso 1 1 calc R . .
H18C H 0.3583 1.1956 1.1449 0.058 Uiso 1 1 calc R . .
C19 C 0.14970(12) 1.13193(18) 1.05258(10) 0.0370(4) Uani 1 1 d . . .
H19A H 0.1768 1.2176 1.0624 0.055 Uiso 1 1 calc R . .
H19B H 0.0972 1.1370 1.0615 0.055 Uiso 1 1 calc R . .
H19C H 0.1393 1.1060 0.9985 0.055 Uiso 1 1 calc R . .
C20 C 0.09065(11) 0.9125(2) 1.14082(12) 0.0433(5) Uani 1 1 d . . .
H20A H 0.0741 0.9895 1.1636 0.065 Uiso 1 1 calc R . .
H20B H 0.0873 0.8345 1.1706 0.065 Uiso 1 1 calc R . .
H20C H 0.0536 0.9024 1.0867 0.065 Uiso 1 1 calc R . .
C21 C 0.25301(16) 0.76193(19) 1.25194(10) 0.0485(5) Uani 1 1 d . . .
H21A H 0.2713 0.8054 1.3028 0.073 Uiso 1 1 calc R . .
H21B H 0.2922 0.6925 1.2522 0.073 Uiso 1 1 calc R . .
H21C H 0.1981 0.7239 1.2414 0.073 Uiso 1 1 calc R . .
C22 C 0.40787(11) 0.8811(2) 1.22187(11) 0.0480(5) Uani 1 1 d . . .
H22A H 0.4376 0.8807 1.1852 0.072 Uiso 1 1 calc R . .
H22B H 0.4107 0.7940 1.2449 0.072 Uiso 1 1 calc R . .
H22C H 0.4332 0.9451 1.2632 0.072 Uiso 1 1 calc R . .
C23 C 0.17798(9) 0.62147(14) 1.06221(9) 0.0251(3) Uani 1 1 d . . .
C24 C 0.26350(10) 0.60244(14) 1.07807(9) 0.0265(3) Uani 1 1 d . . .
C25 C 0.28086(9) 0.63850(14) 1.01086(9) 0.0261(3) Uani 1 1 d . . .
C26 C 0.20608(10) 0.68012(14) 0.95336(8) 0.0250(3) Uani 1 1 d . . .
C27 C 0.14295(9) 0.67404(14) 0.98603(9) 0.0248(3) Uani 1 1 d . . .
C28 C 0.12920(12) 0.57105(18) 1.10968(11) 0.0403(4) Uani 1 1 d . . .
H28A H 0.1001 0.4910 1.0859 0.060 Uiso 1 1 calc R . .
H28B H 0.0889 0.6372 1.1115 0.060 Uiso 1 1 calc R . .
H28C H 0.1667 0.5521 1.1627 0.060 Uiso 1 1 calc R . .
C29 C 0.32452(12) 0.53512(17) 1.14717(11) 0.0409(4) Uani 1 1 d . . .
H29A H 0.3005 0.5247 1.1879 0.061 Uiso 1 1 calc R . .
H29B H 0.3750 0.5878 1.1673 0.061 Uiso 1 1 calc R . .
H29C H 0.3379 0.4489 1.1315 0.061 Uiso 1 1 calc R . .
C30 C 0.36286(11) 0.61710(18) 1.00154(13) 0.0422(4) Uani 1 1 d . . .
H30A H 0.3715 0.5233 0.9968 0.063 Uiso 1 1 calc R . .
H30B H 0.4071 0.6518 1.0472 0.063 Uiso 1 1 calc R . .
H30C H 0.3634 0.6622 0.9546 0.063 Uiso 1 1 calc R . .
C31 C 0.19196(13) 0.71710(17) 0.87094(9) 0.0379(4) Uani 1 1 d . . .
H31A H 0.2451 0.7360 0.8652 0.057 Uiso 1 1 calc R . .
H31B H 0.1567 0.7949 0.8571 0.057 Uiso 1 1 calc R . .
H31C H 0.1648 0.6447 0.8364 0.057 Uiso 1 1 calc R . .
C32 C 0.05317(10) 0.70367(19) 0.94378(11) 0.0406(4) Uani 1 1 d . . .
H32A H 0.0270 0.6296 0.9103 0.061 Uiso 1 1 calc R . .
H32B H 0.0481 0.7821 0.9118 0.061 Uiso 1 1 calc R . .
H32C H 0.0259 0.7186 0.9817 0.061 Uiso 1 1 calc R . .
O1 O 0.25254(6) 0.94304(10) 0.97692(6) 0.0228(2) Uani 1 1 d . . .
P1 P 0.14732(2) 1.09996(4) 0.83427(2) 0.02405(9) Uani 1 1 d D . .
Ti1 Ti 0.236706(14) 0.83461(2) 1.055328(13) 0.01561(7) Uani 1 1 d . . .


_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
C10A C12A 1.530(3) . ?
C10A C11A 1.534(2) . ?
C10A P1 1.889(2) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C10B C12B 1.531(4) . ?
C10B C11B 1.533(4) . ?
C10B P1 1.874(3) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C1 O1 1.3280(16) . ?
C1 C6 1.404(2) . ?
C1 C2 1.4119(19) . ?
C2 C3 1.397(2) . ?
C2 P1 1.8361(15) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.516(3) . ?
C7 C9 1.530(2) . ?
C7 P1 1.8715(16) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 C14 1.4105(19) . ?
C13 C17 1.413(2) . ?
C13 C18 1.497(2) . ?
C13 Ti1 2.3885(14) . ?
C14 C15 1.414(2) . ?
C14 C19 1.500(2) . ?
C14 Ti1 2.3812(14) . ?
C15 C16 1.420(2) . ?
C15 C20 1.503(2) . ?
C15 Ti1 2.3975(14) . ?
C16 C17 1.418(2) . ?
C16 C21 1.500(2) . ?
C16 Ti1 2.4149(14) . ?
C17 C22 1.504(2) . ?
C17 Ti1 2.3753(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.417(2) . ?
C23 C27 1.419(2) . ?
C23 C28 1.502(2) . ?
C23 Ti1 2.4271(14) . ?
C24 C25 1.417(2) . ?
C24 C29 1.501(2) . ?
C24 Ti1 2.4274(14) . ?
C25 C26 1.416(2) . ?
C25 C30 1.503(2) . ?
C25 Ti1 2.3901(14) . ?
C26 C27 1.420(2) . ?
C26 C31 1.493(2) . ?
C26 Ti1 2.3624(14) . ?
C27 C32 1.502(2) . ?
C27 Ti1 2.3432(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1 Ti1 1.9114(10) . ?

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
C12A C10A C11A 108.7(2) . . ?
C12A C10A P1 113.00(15) . . ?
C11A C10A P1 109.81(15) . . ?
C12A C10A H10A 108.4 . . ?
C11A C10A H10A 108.4 . . ?
P1 C10A H10A 108.4 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C12B C10B C11B 111.9(6) . . ?
C12B C10B P1 111.4(5) . . ?
C11B C10B P1 111.5(5) . . ?
C12B C10B H10B 107.3 . . ?
C11B C10B H10B 107.3 . . ?
P1 C10B H10B 107.3 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C1 C6 119.04(13) . . ?
O1 C1 C2 122.00(12) . . ?
C6 C1 C2 118.94(13) . . ?
C3 C2 C1 117.89(13) . . ?
C3 C2 P1 122.32(12) . . ?
C1 C2 P1 119.76(10) . . ?
C4 C3 C2 122.56(15) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 118.98(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 120.14(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 121.48(14) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C8 C7 C9 110.17(17) . . ?
C8 C7 P1 109.79(13) . . ?
C9 C7 P1 110.52(14) . . ?
C8 C7 H7 108.8 . . ?
C9 C7 H7 108.8 . . ?
P1 C7 H7 108.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C13 C17 108.19(13) . . ?
C14 C13 C18 126.02(15) . . ?
C17 C13 C18 125.75(15) . . ?
C14 C13 Ti1 72.52(8) . . ?
C17 C13 Ti1 72.23(8) . . ?
C18 C13 Ti1 122.96(10) . . ?
C13 C14 C15 108.33(13) . . ?
C13 C14 C19 126.09(14) . . ?
C15 C14 C19 125.58(14) . . ?
C13 C14 Ti1 73.08(8) . . ?
C15 C14 Ti1 73.42(8) . . ?
C19 C14 Ti1 119.75(10) . . ?
C14 C15 C16 107.57(13) . . ?
C14 C15 C20 124.49(15) . . ?
C16 C15 C20 127.42(15) . . ?
C14 C15 Ti1 72.16(8) . . ?
C16 C15 Ti1 73.51(8) . . ?
C20 C15 Ti1 126.30(11) . . ?
C17 C16 C15 108.07(13) . . ?
C17 C16 C21 124.52(16) . . ?
C15 C16 C21 126.20(16) . . ?
C17 C16 Ti1 71.26(8) . . ?
C15 C16 Ti1 72.17(8) . . ?
C21 C16 Ti1 132.03(11) . . ?
C13 C17 C16 107.75(13) . . ?
C13 C17 C22 125.42(16) . . ?
C16 C17 C22 126.34(16) . . ?
C13 C17 Ti1 73.26(8) . . ?
C16 C17 Ti1 74.32(8) . . ?
C22 C17 Ti1 124.50(11) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 107.87(13) . . ?
C24 C23 C28 126.37(15) . . ?
C27 C23 C28 124.72(15) . . ?
C24 C23 Ti1 73.04(8) . . ?
C27 C23 Ti1 69.49(8) . . ?
C28 C23 Ti1 132.04(11) . . ?
C23 C24 C25 108.15(13) . . ?
C23 C24 C29 127.51(15) . . ?
C25 C24 C29 123.58(15) . . ?
C23 C24 Ti1 73.02(8) . . ?
C25 C24 Ti1 71.46(8) . . ?
C29 C24 Ti1 128.97(11) . . ?
C26 C25 C24 107.98(13) . . ?
C26 C25 C30 127.56(15) . . ?
C24 C25 C30 123.98(15) . . ?
C26 C25 Ti1 71.60(8) . . ?
C24 C25 Ti1 74.34(8) . . ?
C30 C25 Ti1 126.08(11) . . ?
C25 C26 C27 107.96(13) . . ?
C25 C26 C31 127.68(15) . . ?
C27 C26 C31 124.27(15) . . ?
C25 C26 Ti1 73.74(8) . . ?
C27 C26 Ti1 71.70(8) . . ?
C31 C26 Ti1 122.95(10) . . ?
C23 C27 C26 107.92(13) . . ?
C23 C27 C32 126.15(15) . . ?
C26 C27 C32 125.58(15) . . ?
C23 C27 Ti1 75.96(8) . . ?
C26 C27 Ti1 73.17(8) . . ?
C32 C27 Ti1 122.04(11) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 O1 Ti1 151.65(10) . . ?
C2 P1 C7 100.74(7) . . ?
C2 P1 C10B 95.0(2) . . ?
C7 P1 C10B 119.5(3) . . ?
C2 P1 C10A 101.75(8) . . ?
C7 P1 C10A 97.14(10) . . ?
O1 Ti1 C27 104.69(5) . . ?
O1 Ti1 C26 80.99(5) . . ?
C27 Ti1 C26 35.13(5) . . ?
O1 Ti1 C17 108.58(5) . . ?
C27 Ti1 C17 146.74(6) . . ?
C26 Ti1 C17 152.75(5) . . ?
O1 Ti1 C14 85.33(5) . . ?
C27 Ti1 C14 126.72(5) . . ?
C26 Ti1 C14 149.76(5) . . ?
C17 Ti1 C14 57.48(5) . . ?
O1 Ti1 C13 79.69(5) . . ?
C27 Ti1 C13 160.98(5) . . ?
C26 Ti1 C13 159.39(5) . . ?
C17 Ti1 C13 34.51(5) . . ?
C14 Ti1 C13 34.40(5) . . ?
O1 Ti1 C25 94.71(5) . . ?
C27 Ti1 C25 57.97(5) . . ?
C26 Ti1 C25 34.67(5) . . ?
C17 Ti1 C25 118.09(5) . . ?
C14 Ti1 C25 175.14(5) . . ?
C13 Ti1 C25 140.84(5) . . ?
O1 Ti1 C15 118.62(5) . . ?
C27 Ti1 C15 105.84(5) . . ?
C26 Ti1 C15 140.80(5) . . ?
C17 Ti1 C15 57.53(5) . . ?
C14 Ti1 C15 34.43(5) . . ?
C13 Ti1 C15 57.17(5) . . ?
C25 Ti1 C15 146.42(5) . . ?
O1 Ti1 C16 136.31(5) . . ?
C27 Ti1 C16 115.10(6) . . ?
C26 Ti1 C16 142.68(5) . . ?
C17 Ti1 C16 34.42(5) . . ?
C14 Ti1 C16 56.95(5) . . ?
C13 Ti1 C16 56.85(5) . . ?
C25 Ti1 C16 120.97(5) . . ?
C15 Ti1 C16 34.32(5) . . ?
O1 Ti1 C23 137.22(5) . . ?
C27 Ti1 C23 34.55(5) . . ?
C26 Ti1 C23 57.27(5) . . ?
C17 Ti1 C23 112.98(5) . . ?
C14 Ti1 C23 125.73(5) . . ?
C13 Ti1 C23 142.85(5) . . ?
C25 Ti1 C23 56.89(5) . . ?
C15 Ti1 C23 92.56(5) . . ?
C16 Ti1 C23 86.01(5) . . ?
O1 Ti1 C24 128.88(5) . . ?
C27 Ti1 C24 57.40(5) . . ?
C26 Ti1 C24 57.16(5) . . ?
C17 Ti1 C24 99.80(5) . . ?
C14 Ti1 C24 145.28(5) . . ?
C13 Ti1 C24 133.83(5) . . ?
C25 Ti1 C24 34.21(5) . . ?
C15 Ti1 C24 112.45(5) . . ?
C16 Ti1 C24 89.19(5) . . ?
C23 Ti1 C24 33.93(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
O1 C1 C2 C3 178.96(14) . . . . ?
C6 C1 C2 C3 0.4(2) . . . . ?
O1 C1 C2 P1 1.13(19) . . . . ?
C6 C1 C2 P1 -177.42(11) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
P1 C2 C3 C4 178.19(16) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
O1 C1 C6 C5 -179.62(14) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C17 C13 C14 C15 1.60(16) . . . . ?
C18 C13 C14 C15 -176.08(14) . . . . ?
Ti1 C13 C14 C15 65.48(10) . . . . ?
C17 C13 C14 C19 -178.72(14) . . . . ?
C18 C13 C14 C19 3.6(2) . . . . ?
Ti1 C13 C14 C19 -114.84(14) . . . . ?
C17 C13 C14 Ti1 -63.88(10) . . . . ?
C18 C13 C14 Ti1 118.44(14) . . . . ?
C13 C14 C15 C16 0.24(16) . . . . ?
C19 C14 C15 C16 -179.44(14) . . . . ?
Ti1 C14 C15 C16 65.50(10) . . . . ?
C13 C14 C15 C20 172.51(14) . . . . ?
C19 C14 C15 C20 -7.2(2) . . . . ?
Ti1 C14 C15 C20 -122.23(15) . . . . ?
C13 C14 C15 Ti1 -65.26(10) . . . . ?
C19 C14 C15 Ti1 115.06(14) . . . . ?
C14 C15 C16 C17 -1.98(16) . . . . ?
C20 C15 C16 C17 -173.96(15) . . . . ?
Ti1 C15 C16 C17 62.62(10) . . . . ?
C14 C15 C16 C21 165.89(15) . . . . ?
C20 C15 C16 C21 -6.1(3) . . . . ?
Ti1 C15 C16 C21 -129.51(16) . . . . ?
C14 C15 C16 Ti1 -64.60(10) . . . . ?
C20 C15 C16 Ti1 123.42(16) . . . . ?
C14 C13 C17 C16 -2.82(16) . . . . ?
C18 C13 C17 C16 174.87(14) . . . . ?
Ti1 C13 C17 C16 -66.88(10) . . . . ?
C14 C13 C17 C22 -175.15(14) . . . . ?
C18 C13 C17 C22 2.5(2) . . . . ?
Ti1 C13 C17 C22 120.78(15) . . . . ?
C14 C13 C17 Ti1 64.06(10) . . . . ?
C18 C13 C17 Ti1 -118.24(14) . . . . ?
C15 C16 C17 C13 2.96(16) . . . . ?
C21 C16 C17 C13 -165.16(15) . . . . ?
Ti1 C16 C17 C13 66.17(10) . . . . ?
C15 C16 C17 C22 175.21(15) . . . . ?
C21 C16 C17 C22 7.1(3) . . . . ?
Ti1 C16 C17 C22 -121.59(16) . . . . ?
C15 C16 C17 Ti1 -63.21(10) . . . . ?
C21 C16 C17 Ti1 128.67(16) . . . . ?
C27 C23 C24 C25 -2.15(17) . . . . ?
C28 C23 C24 C25 166.59(15) . . . . ?
Ti1 C23 C24 C25 -63.26(10) . . . . ?
C27 C23 C24 C29 -172.41(15) . . . . ?
C28 C23 C24 C29 -3.7(3) . . . . ?
Ti1 C23 C24 C29 126.49(16) . . . . ?
C27 C23 C24 Ti1 61.10(10) . . . . ?
C28 C23 C24 Ti1 -130.16(16) . . . . ?
C23 C24 C25 C26 0.11(17) . . . . ?
C29 C24 C25 C26 170.83(14) . . . . ?
Ti1 C24 C25 C26 -64.17(10) . . . . ?
C23 C24 C25 C30 -172.46(14) . . . . ?
C29 C24 C25 C30 -1.7(2) . . . . ?
Ti1 C24 C25 C30 123.27(15) . . . . ?
C23 C24 C25 Ti1 64.27(10) . . . . ?
C29 C24 C25 Ti1 -125.00(15) . . . . ?
C24 C25 C26 C27 1.98(16) . . . . ?
C30 C25 C26 C27 174.20(15) . . . . ?
Ti1 C25 C26 C27 -64.00(10) . . . . ?
C24 C25 C26 C31 -174.65(14) . . . . ?
C30 C25 C26 C31 -2.4(3) . . . . ?
Ti1 C25 C26 C31 119.38(15) . . . . ?
C24 C25 C26 Ti1 65.97(10) . . . . ?
C30 C25 C26 Ti1 -121.81(16) . . . . ?
C24 C23 C27 C26 3.37(16) . . . . ?
C28 C23 C27 C26 -165.60(15) . . . . ?
Ti1 C23 C27 C26 66.77(10) . . . . ?
C24 C23 C27 C32 176.96(15) . . . . ?
C28 C23 C27 C32 8.0(2) . . . . ?
Ti1 C23 C27 C32 -119.64(15) . . . . ?
C24 C23 C27 Ti1 -63.40(10) . . . . ?
C28 C23 C27 Ti1 127.63(15) . . . . ?
C25 C26 C27 C23 -3.31(16) . . . . ?
C31 C26 C27 C23 173.46(14) . . . . ?
Ti1 C26 C27 C23 -68.64(10) . . . . ?
C25 C26 C27 C32 -176.95(14) . . . . ?
C31 C26 C27 C32 -0.2(2) . . . . ?
Ti1 C26 C27 C32 117.72(15) . . . . ?
C25 C26 C27 Ti1 65.34(10) . . . . ?
C31 C26 C27 Ti1 -117.89(14) . . . . ?
C6 C1 O1 Ti1 -25.4(3) . . . . ?
C2 C1 O1 Ti1 156.07(15) . . . . ?
C3 C2 P1 C7 36.82(16) . . . . ?
C1 C2 P1 C7 -145.44(12) . . . . ?
C3 C2 P1 C10B -84.5(3) . . . . ?
C1 C2 P1 C10B 93.3(3) . . . . ?
C3 C2 P1 C10A -62.89(17) . . . . ?
C1 C2 P1 C10A 114.85(14) . . . . ?
C8 C7 P1 C2 70.92(15) . . . . ?
C9 C7 P1 C2 -167.36(14) . . . . ?
C8 C7 P1 C10B 172.9(3) . . . . ?
C9 C7 P1 C10B -65.3(3) . . . . ?
C8 C7 P1 C10A 174.37(15) . . . . ?
C9 C7 P1 C10A -63.91(15) . . . . ?
C12B C10B P1 C2 66.4(6) . . . . ?
C11B C10B P1 C2 -167.8(6) . . . . ?
C12B C10B P1 C7 -38.9(7) . . . . ?
C11B C10B P1 C7 86.9(6) . . . . ?
C12B C10B P1 C10A -42.6(5) . . . . ?
C11B C10B P1 C10A 83.1(9) . . . . ?
C12A C10A P1 C2 -37.84(19) . . . . ?
C11A C10A P1 C2 -159.37(17) . . . . ?
C12A C10A P1 C7 -140.42(18) . . . . ?
C11A C10A P1 C7 98.05(18) . . . . ?
C12A C10A P1 C10B 36.3(6) . . . . ?
C11A C10A P1 C10B -85.2(6) . . . . ?
C1 O1 Ti1 C27 -92.56(19) . . . . ?
C1 O1 Ti1 C26 -66.40(19) . . . . ?
C1 O1 Ti1 C17 87.28(19) . . . . ?
C1 O1 Ti1 C14 140.66(19) . . . . ?
C1 O1 Ti1 C13 106.41(19) . . . . ?
C1 O1 Ti1 C25 -34.5(2) . . . . ?
C1 O1 Ti1 C15 149.77(18) . . . . ?
C1 O1 Ti1 C16 112.03(19) . . . . ?
C1 O1 Ti1 C23 -78.6(2) . . . . ?
C1 O1 Ti1 C24 -32.8(2) . . . . ?
C23 C27 Ti1 O1 163.19(8) . . . . ?
C26 C27 Ti1 O1 49.17(9) . . . . ?
C32 C27 Ti1 O1 -72.69(14) . . . . ?
C23 C27 Ti1 C26 114.02(13) . . . . ?
C32 C27 Ti1 C26 -121.86(18) . . . . ?
C23 C27 Ti1 C17 -16.52(14) . . . . ?
C26 C27 Ti1 C17 -130.54(10) . . . . ?
C32 C27 Ti1 C17 107.60(15) . . . . ?
C23 C27 Ti1 C14 -101.62(9) . . . . ?
C26 C27 Ti1 C14 144.36(8) . . . . ?
C32 C27 Ti1 C14 22.50(16) . . . . ?
C23 C27 Ti1 C13 -95.72(17) . . . . ?
C26 C27 Ti1 C13 150.26(15) . . . . ?
C32 C27 Ti1 C13 28.4(2) . . . . ?
C23 C27 Ti1 C25 76.85(9) . . . . ?
C26 C27 Ti1 C25 -37.17(9) . . . . ?
C32 C27 Ti1 C25 -159.03(16) . . . . ?
C23 C27 Ti1 C15 -70.72(9) . . . . ?
C26 C27 Ti1 C15 175.26(9) . . . . ?
C32 C27 Ti1 C15 53.40(15) . . . . ?
C23 C27 Ti1 C16 -35.32(10) . . . . ?
C26 C27 Ti1 C16 -149.34(9) . . . . ?
C32 C27 Ti1 C16 88.80(14) . . . . ?
C26 C27 Ti1 C23 -114.02(13) . . . . ?
C32 C27 Ti1 C23 124.12(18) . . . . ?
C23 C27 Ti1 C24 36.12(8) . . . . ?
C26 C27 Ti1 C24 -77.90(9) . . . . ?
C32 C27 Ti1 C24 160.24(16) . . . . ?
C25 C26 Ti1 O1 112.05(9) . . . . ?
C27 C26 Ti1 O1 -132.18(9) . . . . ?
C31 C26 Ti1 O1 -12.68(13) . . . . ?
C25 C26 Ti1 C27 -115.77(13) . . . . ?
C31 C26 Ti1 C27 119.50(17) . . . . ?
C25 C26 Ti1 C17 -1.31(17) . . . . ?
C27 C26 Ti1 C17 114.46(13) . . . . ?
C31 C26 Ti1 C17 -126.04(15) . . . . ?
C25 C26 Ti1 C14 176.23(10) . . . . ?
C27 C26 Ti1 C14 -68.00(14) . . . . ?
C31 C26 Ti1 C14 51.50(19) . . . . ?
C25 C26 Ti1 C13 91.57(17) . . . . ?
C27 C26 Ti1 C13 -152.66(14) . . . . ?
C31 C26 Ti1 C13 -33.2(2) . . . . ?
C27 C26 Ti1 C25 115.77(13) . . . . ?
C31 C26 Ti1 C25 -124.73(18) . . . . ?
C25 C26 Ti1 C15 -122.99(10) . . . . ?
C27 C26 Ti1 C15 -7.22(13) . . . . ?
C31 C26 Ti1 C15 112.28(14) . . . . ?
C25 C26 Ti1 C16 -66.16(13) . . . . ?
C27 C26 Ti1 C16 49.61(13) . . . . ?
C31 C26 Ti1 C16 169.11(12) . . . . ?
C25 C26 Ti1 C23 -77.76(10) . . . . ?
C27 C26 Ti1 C23 38.01(8) . . . . ?
C31 C26 Ti1 C23 157.51(16) . . . . ?
C25 C26 Ti1 C24 -37.14(9) . . . . ?
C27 C26 Ti1 C24 78.63(9) . . . . ?
C31 C26 Ti1 C24 -161.87(16) . . . . ?
C13 C17 Ti1 O1 34.69(9) . . . . ?
C16 C17 Ti1 O1 149.22(9) . . . . ?
C22 C17 Ti1 O1 -87.15(16) . . . . ?
C13 C17 Ti1 C27 -145.60(10) . . . . ?
C16 C17 Ti1 C27 -31.08(14) . . . . ?
C22 C17 Ti1 C27 92.56(18) . . . . ?
C13 C17 Ti1 C26 141.65(11) . . . . ?
C16 C17 Ti1 C26 -103.82(13) . . . . ?
C22 C17 Ti1 C26 19.8(2) . . . . ?
C13 C17 Ti1 C14 -36.88(8) . . . . ?
C16 C17 Ti1 C14 77.65(9) . . . . ?
C22 C17 Ti1 C14 -158.72(18) . . . . ?
C16 C17 Ti1 C13 114.53(12) . . . . ?
C22 C17 Ti1 C13 -121.84(19) . . . . ?
C13 C17 Ti1 C25 140.81(8) . . . . ?
C16 C17 Ti1 C25 -104.67(9) . . . . ?
C22 C17 Ti1 C25 18.97(18) . . . . ?
C13 C17 Ti1 C15 -77.96(9) . . . . ?
C16 C17 Ti1 C15 36.57(9) . . . . ?
C22 C17 Ti1 C15 160.20(18) . . . . ?
C13 C17 Ti1 C16 -114.53(12) . . . . ?
C22 C17 Ti1 C16 123.6(2) . . . . ?
C13 C17 Ti1 C23 -155.69(8) . . . . ?
C16 C17 Ti1 C23 -41.17(10) . . . . ?
C22 C17 Ti1 C23 82.47(16) . . . . ?
C13 C17 Ti1 C24 171.59(9) . . . . ?
C16 C17 Ti1 C24 -73.89(10) . . . . ?
C22 C17 Ti1 C24 49.75(16) . . . . ?
C13 C14 Ti1 O1 -78.54(9) . . . . ?
C15 C14 Ti1 O1 165.77(9) . . . . ?
C19 C14 Ti1 O1 43.83(13) . . . . ?
C13 C14 Ti1 C27 176.61(8) . . . . ?
C15 C14 Ti1 C27 60.91(10) . . . . ?
C19 C14 Ti1 C27 -61.02(14) . . . . ?
C13 C14 Ti1 C26 -141.66(11) . . . . ?
C15 C14 Ti1 C26 102.65(12) . . . . ?
C19 C14 Ti1 C26 -19.29(19) . . . . ?
C13 C14 Ti1 C17 37.00(8) . . . . ?
C15 C14 Ti1 C17 -78.69(9) . . . . ?
C19 C14 Ti1 C17 159.37(15) . . . . ?
C15 C14 Ti1 C13 -115.69(12) . . . . ?
C19 C14 Ti1 C13 122.37(16) . . . . ?
C13 C14 Ti1 C15 115.69(12) . . . . ?
C19 C14 Ti1 C15 -121.94(16) . . . . ?
C13 C14 Ti1 C16 78.21(9) . . . . ?
C15 C14 Ti1 C16 -37.49(8) . . . . ?
C19 C14 Ti1 C16 -159.42(15) . . . . ?
C13 C14 Ti1 C23 133.42(9) . . . . ?
C15 C14 Ti1 C23 17.73(11) . . . . ?
C19 C14 Ti1 C23 -104.21(13) . . . . ?
C13 C14 Ti1 C24 92.56(11) . . . . ?
C15 C14 Ti1 C24 -23.14(13) . . . . ?
C19 C14 Ti1 C24 -145.07(12) . . . . ?
C14 C13 Ti1 O1 96.86(9) . . . . ?
C17 C13 Ti1 O1 -146.74(9) . . . . ?
C18 C13 Ti1 O1 -25.19(13) . . . . ?
C14 C13 Ti1 C27 -8.4(2) . . . . ?
C17 C13 Ti1 C27 108.02(17) . . . . ?
C18 C13 Ti1 C27 -130.42(17) . . . . ?
C14 C13 Ti1 C26 117.42(15) . . . . ?
C17 C13 Ti1 C26 -126.18(15) . . . . ?
C18 C13 Ti1 C26 -4.6(2) . . . . ?
C14 C13 Ti1 C17 -116.40(12) . . . . ?
C18 C13 Ti1 C17 121.56(17) . . . . ?
C17 C13 Ti1 C14 116.40(12) . . . . ?
C18 C13 Ti1 C14 -122.04(17) . . . . ?
C14 C13 Ti1 C25 -178.38(9) . . . . ?
C17 C13 Ti1 C25 -61.98(12) . . . . ?
C18 C13 Ti1 C25 59.58(17) . . . . ?
C14 C13 Ti1 C15 -37.32(8) . . . . ?
C17 C13 Ti1 C15 79.08(9) . . . . ?
C18 C13 Ti1 C15 -159.36(16) . . . . ?
C14 C13 Ti1 C16 -78.51(9) . . . . ?
C17 C13 Ti1 C16 37.89(9) . . . . ?
C18 C13 Ti1 C16 159.45(16) . . . . ?
C14 C13 Ti1 C23 -77.53(12) . . . . ?
C17 C13 Ti1 C23 38.87(13) . . . . ?
C18 C13 Ti1 C23 160.43(13) . . . . ?
C14 C13 Ti1 C24 -127.93(9) . . . . ?
C17 C13 Ti1 C24 -11.53(12) . . . . ?
C18 C13 Ti1 C24 110.03(14) . . . . ?
C26 C25 Ti1 O1 -66.71(9) . . . . ?
C24 C25 Ti1 O1 177.74(9) . . . . ?
C30 C25 Ti1 O1 56.82(15) . . . . ?
C26 C25 Ti1 C27 37.68(9) . . . . ?
C24 C25 Ti1 C27 -77.87(10) . . . . ?
C30 C25 Ti1 C27 161.21(17) . . . . ?
C24 C25 Ti1 C26 -115.55(13) . . . . ?
C30 C25 Ti1 C26 123.53(19) . . . . ?
C26 C25 Ti1 C17 179.32(9) . . . . ?
C24 C25 Ti1 C17 63.77(10) . . . . ?
C30 C25 Ti1 C17 -57.15(16) . . . . ?
C26 C25 Ti1 C13 -146.14(9) . . . . ?
C24 C25 Ti1 C13 98.31(11) . . . . ?
C30 C25 Ti1 C13 -22.61(19) . . . . ?
C26 C25 Ti1 C15 106.57(11) . . . . ?
C24 C25 Ti1 C15 -8.98(14) . . . . ?
C30 C25 Ti1 C15 -129.90(15) . . . . ?
C26 C25 Ti1 C16 139.70(9) . . . . ?
C24 C25 Ti1 C16 24.15(11) . . . . ?
C30 C25 Ti1 C16 -96.77(15) . . . . ?
C26 C25 Ti1 C23 78.93(10) . . . . ?
C24 C25 Ti1 C23 -36.62(9) . . . . ?
C30 C25 Ti1 C23 -157.54(17) . . . . ?
C26 C25 Ti1 C24 115.55(13) . . . . ?
C30 C25 Ti1 C24 -120.92(19) . . . . ?
C14 C15 Ti1 O1 -16.21(10) . . . . ?
C16 C15 Ti1 O1 -131.42(9) . . . . ?
C20 C15 Ti1 O1 103.90(15) . . . . ?
C14 C15 Ti1 C27 -133.27(8) . . . . ?
C16 C15 Ti1 C27 111.51(9) . . . . ?
C20 C15 Ti1 C27 -13.16(16) . . . . ?
C14 C15 Ti1 C26 -128.96(9) . . . . ?
C16 C15 Ti1 C26 115.82(10) . . . . ?
C20 C15 Ti1 C26 -8.85(19) . . . . ?
C14 C15 Ti1 C17 78.55(9) . . . . ?
C16 C15 Ti1 C17 -36.67(9) . . . . ?
C20 C15 Ti1 C17 -161.34(17) . . . . ?
C16 C15 Ti1 C14 -115.22(12) . . . . ?
C20 C15 Ti1 C14 120.11(18) . . . . ?
C14 C15 Ti1 C13 37.29(8) . . . . ?
C16 C15 Ti1 C13 -77.93(9) . . . . ?
C20 C15 Ti1 C13 157.40(17) . . . . ?
C14 C15 Ti1 C25 171.43(9) . . . . ?
C16 C15 Ti1 C25 56.22(13) . . . . ?
C20 C15 Ti1 C25 -68.46(19) . . . . ?
C14 C15 Ti1 C16 115.22(12) . . . . ?
C20 C15 Ti1 C16 -124.67(19) . . . . ?
C14 C15 Ti1 C23 -165.68(9) . . . . ?
C16 C15 Ti1 C23 79.11(9) . . . . ?
C20 C15 Ti1 C23 -45.57(15) . . . . ?
C14 C15 Ti1 C24 165.99(8) . . . . ?
C16 C15 Ti1 C24 50.77(10) . . . . ?
C20 C15 Ti1 C24 -73.90(16) . . . . ?
C17 C16 Ti1 O1 -44.61(12) . . . . ?
C15 C16 Ti1 O1 72.34(11) . . . . ?
C21 C16 Ti1 O1 -164.61(16) . . . . ?
C17 C16 Ti1 C27 161.78(9) . . . . ?
C15 C16 Ti1 C27 -81.27(10) . . . . ?
C21 C16 Ti1 C27 41.78(19) . . . . ?
C17 C16 Ti1 C26 132.83(10) . . . . ?
C15 C16 Ti1 C26 -110.22(11) . . . . ?
C21 C16 Ti1 C26 12.8(2) . . . . ?
C15 C16 Ti1 C17 116.95(13) . . . . ?
C21 C16 Ti1 C17 -120.0(2) . . . . ?
C17 C16 Ti1 C14 -79.34(9) . . . . ?
C15 C16 Ti1 C14 37.61(8) . . . . ?
C21 C16 Ti1 C14 160.7(2) . . . . ?
C17 C16 Ti1 C13 -38.00(9) . . . . ?
C15 C16 Ti1 C13 78.95(9) . . . . ?
C21 C16 Ti1 C13 -158.0(2) . . . . ?
C17 C16 Ti1 C25 95.48(10) . . . . ?
C15 C16 Ti1 C25 -147.58(9) . . . . ?
C21 C16 Ti1 C25 -24.5(2) . . . . ?
C17 C16 Ti1 C15 -116.95(13) . . . . ?
C21 C16 Ti1 C15 123.1(2) . . . . ?
C17 C16 Ti1 C23 142.59(9) . . . . ?
C15 C16 Ti1 C23 -100.46(9) . . . . ?
C21 C16 Ti1 C23 22.59(18) . . . . ?
C17 C16 Ti1 C24 108.77(9) . . . . ?
C15 C16 Ti1 C24 -134.28(9) . . . . ?
C21 C16 Ti1 C24 -11.22(18) . . . . ?
C24 C23 Ti1 O1 92.84(10) . . . . ?
C27 C23 Ti1 O1 -24.33(12) . . . . ?
C28 C23 Ti1 O1 -143.11(14) . . . . ?
C24 C23 Ti1 C27 117.17(13) . . . . ?
C28 C23 Ti1 C27 -118.79(19) . . . . ?
C24 C23 Ti1 C26 78.50(10) . . . . ?
C27 C23 Ti1 C26 -38.67(9) . . . . ?
C28 C23 Ti1 C26 -157.46(18) . . . . ?
C24 C23 Ti1 C17 -72.59(10) . . . . ?
C27 C23 Ti1 C17 170.24(8) . . . . ?
C28 C23 Ti1 C17 51.46(17) . . . . ?
C24 C23 Ti1 C14 -138.12(9) . . . . ?
C27 C23 Ti1 C14 104.71(9) . . . . ?
C28 C23 Ti1 C14 -14.07(18) . . . . ?
C24 C23 Ti1 C13 -95.31(11) . . . . ?
C27 C23 Ti1 C13 147.52(9) . . . . ?
C28 C23 Ti1 C13 28.7(2) . . . . ?
C24 C23 Ti1 C25 36.92(9) . . . . ?
C27 C23 Ti1 C25 -80.25(10) . . . . ?
C28 C23 Ti1 C25 160.97(18) . . . . ?
C24 C23 Ti1 C15 -128.20(9) . . . . ?
C27 C23 Ti1 C15 114.64(9) . . . . ?
C28 C23 Ti1 C15 -4.15(16) . . . . ?
C24 C23 Ti1 C16 -94.48(9) . . . . ?
C27 C23 Ti1 C16 148.35(9) . . . . ?
C28 C23 Ti1 C16 29.56(16) . . . . ?
C27 C23 Ti1 C24 -117.17(13) . . . . ?
C28 C23 Ti1 C24 124.0(2) . . . . ?
C23 C24 Ti1 O1 -119.37(9) . . . . ?
C25 C24 Ti1 O1 -2.89(11) . . . . ?
C29 C24 Ti1 O1 115.74(15) . . . . ?
C23 C24 Ti1 C27 -36.79(9) . . . . ?
C25 C24 Ti1 C27 79.69(10) . . . . ?
C29 C24 Ti1 C27 -161.68(17) . . . . ?
C23 C24 Ti1 C26 -78.84(10) . . . . ?
C25 C24 Ti1 C26 37.65(9) . . . . ?
C29 C24 Ti1 C26 156.27(17) . . . . ?
C23 C24 Ti1 C17 116.95(9) . . . . ?
C25 C24 Ti1 C17 -126.57(9) . . . . ?
C29 C24 Ti1 C17 -7.94(16) . . . . ?
C23 C24 Ti1 C14 72.06(12) . . . . ?
C25 C24 Ti1 C14 -171.45(9) . . . . ?
C29 C24 Ti1 C14 -52.83(19) . . . . ?
C23 C24 Ti1 C13 123.54(9) . . . . ?
C25 C24 Ti1 C13 -119.97(9) . . . . ?
C29 C24 Ti1 C13 -1.35(19) . . . . ?
C23 C24 Ti1 C25 -116.48(13) . . . . ?
C29 C24 Ti1 C25 118.63(19) . . . . ?
C23 C24 Ti1 C15 58.16(10) . . . . ?
C25 C24 Ti1 C15 174.64(9) . . . . ?
C29 C24 Ti1 C15 -66.73(16) . . . . ?
C23 C24 Ti1 C16 84.05(9) . . . . ?
C25 C24 Ti1 C16 -159.46(9) . . . . ?
C29 C24 Ti1 C16 -40.84(16) . . . . ?
C25 C24 Ti1 C23 116.48(13) . . . . ?
C29 C24 Ti1 C23 -124.89(19) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_ax0291
_database_code_depnum_ccdc_archive 'CCDC 1042512'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 O P Ti'
_chemical_formula_weight         387.31

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.1401(7)
_cell_length_b                   9.5333(3)
_cell_length_c                   10.0967(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1938.58(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6859
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.20

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31709
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         28.00
_reflns_number_total             4558
_reflns_number_gt                4058
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0417P)²+0.8355P] where P=(Fo²+2Fc²)/3'
_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_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         4558
_refine_ls_number_parameters     214
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.90686(12) -0.0965(2) 0.4928(3) 0.0233(5) Uani 1 1 d . . .
C2 C 0.85199(11) -0.0550(2) 0.5696(2) 0.0210(5) Uani 1 1 d . . .
C3 C 0.80588(12) -0.1548(2) 0.6116(3) 0.0274(5) Uani 1 1 d . . .
H3 H 0.7687 -0.1255 0.6624 0.033 Uiso 1 1 calc R . .
C4 C 0.81301(14) -0.2947(3) 0.5809(3) 0.0316(6) Uani 1 1 d . . .
H4 H 0.7816 -0.3616 0.6117 0.038 Uiso 1 1 calc R . .
C5 C 0.86646(14) -0.3365(3) 0.5048(3) 0.0313(6) Uani 1 1 d . . .
H5 H 0.8712 -0.4326 0.4818 0.038 Uiso 1 1 calc R . .
C6 C 0.91305(14) -0.2406(3) 0.4616(3) 0.0295(6) Uani 1 1 d . . .
H6 H 0.9497 -0.2718 0.4103 0.035 Uiso 1 1 calc R . .
C7 C 0.75704(12) 0.1694(3) 0.6093(3) 0.0280(5) Uani 1 1 d . . .
H7 H 0.7392 0.1168 0.6872 0.034 Uiso 1 1 calc R . .
C8 C 0.71798(14) 0.1183(3) 0.4892(3) 0.0404(7) Uani 1 1 d . . .
H8A H 0.6704 0.1211 0.5090 0.061 Uiso 1 1 calc R . .
H8B H 0.7311 0.0219 0.4681 0.061 Uiso 1 1 calc R . .
H8C H 0.7274 0.1792 0.4132 0.061 Uiso 1 1 calc R . .
C9 C 0.74258(17) 0.3247(3) 0.6355(4) 0.0500(9) Uani 1 1 d . . .
H9A H 0.7634 0.3819 0.5663 0.075 Uiso 1 1 calc R . .
H9B H 0.7606 0.3513 0.7221 0.075 Uiso 1 1 calc R . .
H9C H 0.6945 0.3403 0.6348 0.075 Uiso 1 1 calc R . .
C10 C 0.87257(13) 0.1410(3) 0.7819(3) 0.0252(5) Uani 1 1 d . . .
H10 H 0.9170 0.0948 0.7873 0.030 Uiso 1 1 calc R . .
C11 C 0.82794(15) 0.0600(4) 0.8766(3) 0.0393(7) Uani 1 1 d . . .
H11A H 0.8456 0.0671 0.9667 0.059 Uiso 1 1 calc R . .
H11B H 0.8264 -0.0388 0.8499 0.059 Uiso 1 1 calc R . .
H11C H 0.7830 0.0995 0.8740 0.059 Uiso 1 1 calc R . .
C12 C 0.88299(18) 0.2909(3) 0.8324(3) 0.0448(8) Uani 1 1 d . . .
H12A H 0.8398 0.3347 0.8490 0.067 Uiso 1 1 calc R . .
H12B H 0.9072 0.3453 0.7656 0.067 Uiso 1 1 calc R . .
H12C H 0.9087 0.2885 0.9147 0.067 Uiso 1 1 calc R . .
C13 C 0.84462(11) 0.2879(2) 0.2991(2) 0.0379(7) Uani 1 1 d GU . .
H13 H 0.8088 0.3309 0.3449 0.045 Uiso 1 1 calc R . .
C14 C 0.89870(13) 0.3565(3) 0.2442(3) 0.0596(10) Uani 1 1 d GU . .
H14 H 0.9064 0.4548 0.2457 0.072 Uiso 1 1 calc R . .
C15 C 0.93949(13) 0.2565(4) 0.1866(2) 0.0711(12) Uani 1 1 d GU . .
H15 H 0.9801 0.2742 0.1418 0.085 Uiso 1 1 calc R . .
C16 C 0.91062(14) 0.1261(3) 0.2059(3) 0.0763(14) Uani 1 1 d GU . .
H16 H 0.9280 0.0388 0.1767 0.092 Uiso 1 1 calc R . .
C17 C 0.85199(13) 0.1455(2) 0.2754(2) 0.0415(7) Uani 1 1 d GU . .
H17 H 0.8221 0.0738 0.3022 0.050 Uiso 1 1 calc R . .
C18 C 1.05062(9) 0.1915(2) 0.4943(2) 0.0366(7) Uani 1 1 d G . .
H18 H 1.0729 0.1037 0.4957 0.044 Uiso 1 1 calc R . .
C19 C 1.01210(9) 0.2473(2) 0.5967(2) 0.0340(6) Uani 1 1 d G . .
H19 H 1.0036 0.2041 0.6798 0.041 Uiso 1 1 calc R . .
C20 C 0.98822(11) 0.3778(2) 0.5553(2) 0.0426(8) Uani 1 1 d G . .
H20 H 0.9607 0.4389 0.6054 0.051 Uiso 1 1 calc R . .
C21 C 1.01198(11) 0.4026(2) 0.4274(2) 0.0458(8) Uani 1 1 d G . .
H21 H 1.0034 0.4835 0.3752 0.055 Uiso 1 1 calc R . .
C22 C 1.05055(9) 0.2874(2) 0.3897(2) 0.0439(8) Uani 1 1 d G . .
H22 H 1.0728 0.2763 0.3074 0.053 Uiso 1 1 calc R . .
O1 O 0.95149(8) -0.00596(18) 0.4505(2) 0.0348(5) Uani 1 1 d . . .
P1 P 0.84798(3) 0.13203(6) 0.60395(7) 0.01800(12) Uani 1 1 d . . .
Ti1 Ti 0.938858(18) 0.20446(4) 0.41781(5) 0.02006(10) Uani 1 1 d . . .


_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
C1 O1 1.317(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.395(3) . ?
C2 P1 1.818(2) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.525(4) . ?
C7 C9 1.532(4) . ?
C7 P1 1.867(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.523(4) . ?
C10 C12 1.531(4) . ?
C10 P1 1.866(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3860(19) . ?
C13 C17 1.3860(19) . ?
C13 Ti1 2.382(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3860(19) . ?
C14 Ti1 2.414(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3860(19) . ?
C15 Ti1 2.387(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3860(19) . ?
C16 Ti1 2.336(2) . ?
C16 H16 0.9500 . ?
C17 Ti1 2.333(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3977(16) . ?
C18 C22 1.3978(16) . ?
C18 Ti1 2.3832(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3978(16) . ?
C19 Ti1 2.368(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3978(16) . ?
C20 Ti1 2.376(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3978(16) . ?
C21 Ti1 2.3972(19) . ?
C21 H21 0.9500 . ?
C22 Ti1 2.4014(19) . ?
C22 H22 0.9500 . ?
O1 Ti1 2.0488(17) . ?
P1 Ti1 2.7127(8) . ?

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
O1 C1 C2 122.0(2) . . ?
O1 C1 C6 120.3(2) . . ?
C2 C1 C6 117.7(2) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 P1 125.54(19) . . ?
C1 C2 P1 114.57(17) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C9 110.3(2) . . ?
C8 C7 P1 115.0(2) . . ?
C9 C7 P1 112.08(19) . . ?
C8 C7 H7 106.3 . . ?
C9 C7 H7 106.3 . . ?
P1 C7 H7 106.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 110.2(2) . . ?
C11 C10 P1 115.12(18) . . ?
C12 C10 P1 113.57(19) . . ?
C11 C10 H10 105.7 . . ?
C12 C10 H10 105.7 . . ?
P1 C10 H10 105.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 108.0 . . ?
C14 C13 Ti1 74.50(9) . . ?
C17 C13 Ti1 70.99(9) . . ?
C14 C13 H13 126.0 . . ?
C17 C13 H13 126.0 . . ?
Ti1 C13 H13 120.3 . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Ti1 72.13(9) . . ?
C13 C14 Ti1 71.91(9) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Ti1 C14 H14 121.7 . . ?
C14 C15 C16 108.0 . . ?
C14 C15 Ti1 74.32(9) . . ?
C16 C15 Ti1 70.95(9) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Ti1 C15 H15 120.5 . . ?
C15 C16 C17 108.0 . . ?
C15 C16 Ti1 74.94(9) . . ?
C17 C16 Ti1 72.61(9) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Ti1 C16 H16 118.4 . . ?
C16 C17 C13 108.0 . . ?
C16 C17 Ti1 72.86(9) . . ?
C13 C17 Ti1 74.84(9) . . ?
C16 C17 H17 126.0 . . ?
C13 C17 H17 126.0 . . ?
Ti1 C17 H17 118.2 . . ?
C19 C18 C22 108.0 . . ?
C19 C18 Ti1 72.28(7) . . ?
C22 C18 Ti1 73.73(8) . . ?
C19 C18 H18 126.0 . . ?
C22 C18 H18 126.0 . . ?
Ti1 C18 H18 119.8 . . ?
C18 C19 C20 108.0 . . ?
C18 C19 Ti1 73.50(8) . . ?
C20 C19 Ti1 73.21(8) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Ti1 C19 H19 119.2 . . ?
C21 C20 C19 108.0 . . ?
C21 C20 Ti1 73.80(8) . . ?
C19 C20 Ti1 72.52(7) . . ?
C21 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Ti1 C20 H20 119.5 . . ?
C22 C21 C20 108.0 . . ?
C22 C21 Ti1 73.23(7) . . ?
C20 C21 Ti1 72.15(7) . . ?
C22 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
Ti1 C21 H21 120.4 . . ?
C21 C22 C18 108.0 . . ?
C21 C22 Ti1 72.90(8) . . ?
C18 C22 Ti1 72.30(7) . . ?
C21 C22 H22 126.0 . . ?
C18 C22 H22 126.0 . . ?
Ti1 C22 H22 120.6 . . ?
C1 O1 Ti1 127.51(15) . . ?
C2 P1 C10 102.53(11) . . ?
C2 P1 C7 103.66(11) . . ?
C10 P1 C7 102.94(13) . . ?
C2 P1 Ti1 95.03(8) . . ?
C10 P1 Ti1 118.45(8) . . ?
C7 P1 Ti1 129.30(10) . . ?
O1 Ti1 C17 87.51(8) . . ?
O1 Ti1 C16 82.23(10) . . ?
C17 Ti1 C16 34.54(5) . . ?
O1 Ti1 C19 88.20(8) . . ?
C17 Ti1 C19 168.19(8) . . ?
C16 Ti1 C19 154.89(9) . . ?
O1 Ti1 C20 122.33(8) . . ?
C17 Ti1 C20 147.26(8) . . ?
C16 Ti1 C20 149.22(10) . . ?
C19 Ti1 C20 34.3 . . ?
O1 Ti1 C13 120.47(8) . . ?
C17 Ti1 C13 34.2 . . ?
C16 Ti1 C13 56.75(8) . . ?
C19 Ti1 C13 145.38(8) . . ?
C20 Ti1 C13 113.28(8) . . ?
O1 Ti1 C18 77.26(7) . . ?
C17 Ti1 C18 153.58(8) . . ?
C16 Ti1 C18 120.68(9) . . ?
C19 Ti1 C18 34.2 . . ?
C20 Ti1 C18 56.74(6) . . ?
C13 Ti1 C18 158.96(8) . . ?
O1 Ti1 C15 111.13(11) . . ?
C17 Ti1 C15 56.73(8) . . ?
C16 Ti1 C15 34.1 . . ?
C19 Ti1 C15 135.00(9) . . ?
C20 Ti1 C15 115.13(10) . . ?
C13 Ti1 C15 56.11(8) . . ?
C18 Ti1 C15 108.84(8) . . ?
O1 Ti1 C21 133.53(7) . . ?
C17 Ti1 C21 132.48(8) . . ?
C16 Ti1 C21 116.00(10) . . ?
C19 Ti1 C21 56.67(6) . . ?
C20 Ti1 C21 34.1 . . ?
C13 Ti1 C21 104.28(7) . . ?
C18 Ti1 C21 56.47(6) . . ?
C15 Ti1 C21 82.66(10) . . ?
O1 Ti1 C22 103.01(7) . . ?
C17 Ti1 C22 135.15(9) . . ?
C16 Ti1 C22 103.01(10) . . ?
C19 Ti1 C22 56.61(6) . . ?
C20 Ti1 C22 56.50(7) . . ?
C13 Ti1 C22 125.24(8) . . ?
C18 Ti1 C22 34.0 . . ?
C15 Ti1 C22 79.10(8) . . ?
C21 Ti1 C22 33.9 . . ?
O1 Ti1 C14 138.28(9) . . ?
C17 Ti1 C14 56.35(8) . . ?
C16 Ti1 C14 56.31(8) . . ?
C19 Ti1 C14 131.24(8) . . ?
C20 Ti1 C14 98.45(8) . . ?
C13 Ti1 C14 33.6 . . ?
C18 Ti1 C14 125.67(8) . . ?
C15 Ti1 C14 33.6 . . ?
C21 Ti1 C14 76.23(8) . . ?
C22 Ti1 C14 91.73(8) . . ?
O1 Ti1 P1 73.92(6) . . ?
C17 Ti1 P1 81.93(7) . . ?
C16 Ti1 P1 112.88(8) . . ?
C19 Ti1 P1 86.31(5) . . ?
C20 Ti1 P1 93.12(6) . . ?
C13 Ti1 P1 84.04(6) . . ?
C18 Ti1 P1 113.54(5) . . ?
C15 Ti1 P1 137.24(7) . . ?
C21 Ti1 P1 125.96(6) . . ?
C22 Ti1 P1 142.92(6) . . ?
C14 Ti1 P1 115.47(7) . . ?

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
O1 C1 C2 C3 179.7(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
O1 C1 C2 P1 0.4(3) . . . . ?
C6 C1 C2 P1 -179.71(19) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
P1 C2 C3 C4 -179.9(2) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
O1 C1 C6 C5 -179.7(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C17 C13 C14 C15 0.0 . . . . ?
Ti1 C13 C14 C15 63.54(9) . . . . ?
C17 C13 C14 Ti1 -63.54(9) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
Ti1 C14 C15 C16 63.40(9) . . . . ?
C13 C14 C15 Ti1 -63.40(9) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
Ti1 C15 C16 C17 65.61(9) . . . . ?
C14 C15 C16 Ti1 -65.61(9) . . . . ?
C15 C16 C17 C13 0.0 . . . . ?
Ti1 C16 C17 C13 67.17(10) . . . . ?
C15 C16 C17 Ti1 -67.17(10) . . . . ?
C14 C13 C17 C16 0.0 . . . . ?
Ti1 C13 C17 C16 -65.85(9) . . . . ?
C14 C13 C17 Ti1 65.85(9) . . . . ?
C22 C18 C19 C20 0.0 . . . . ?
Ti1 C18 C19 C20 -65.60(8) . . . . ?
C22 C18 C19 Ti1 65.60(8) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
Ti1 C19 C20 C21 -65.80(8) . . . . ?
C18 C19 C20 Ti1 65.80(8) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
Ti1 C20 C21 C22 -64.96(7) . . . . ?
C19 C20 C21 Ti1 64.96(8) . . . . ?
C20 C21 C22 C18 0.0 . . . . ?
Ti1 C21 C22 C18 -64.25(7) . . . . ?
C20 C21 C22 Ti1 64.25(7) . . . . ?
C19 C18 C22 C21 0.0 . . . . ?
Ti1 C18 C22 C21 64.64(8) . . . . ?
C19 C18 C22 Ti1 -64.64(8) . . . . ?
C2 C1 O1 Ti1 -25.5(4) . . . . ?
C6 C1 O1 Ti1 154.6(2) . . . . ?
C3 C2 P1 C10 74.7(2) . . . . ?
C1 C2 P1 C10 -106.06(19) . . . . ?
C3 C2 P1 C7 -32.2(3) . . . . ?
C1 C2 P1 C7 147.1(2) . . . . ?
C3 C2 P1 Ti1 -164.7(2) . . . . ?
C1 C2 P1 Ti1 14.57(18) . . . . ?
C11 C10 P1 C2 -59.9(2) . . . . ?
C12 C10 P1 C2 171.8(2) . . . . ?
C11 C10 P1 C7 47.5(2) . . . . ?
C12 C10 P1 C7 -80.8(2) . . . . ?
C11 C10 P1 Ti1 -162.72(17) . . . . ?
C12 C10 P1 Ti1 68.9(2) . . . . ?
C8 C7 P1 C2 -52.1(2) . . . . ?
C9 C7 P1 C2 -179.2(2) . . . . ?
C8 C7 P1 C10 -158.6(2) . . . . ?
C9 C7 P1 C10 74.3(2) . . . . ?
C8 C7 P1 Ti1 56.3(2) . . . . ?
C9 C7 P1 Ti1 -70.8(3) . . . . ?
C1 O1 Ti1 C17 -56.0(2) . . . . ?
C1 O1 Ti1 C16 -90.3(2) . . . . ?
C1 O1 Ti1 C19 113.0(2) . . . . ?
C1 O1 Ti1 C20 109.7(2) . . . . ?
C1 O1 Ti1 C13 -46.5(3) . . . . ?
C1 O1 Ti1 C18 145.8(2) . . . . ?
C1 O1 Ti1 C15 -108.7(2) . . . . ?
C1 O1 Ti1 C21 151.0(2) . . . . ?
C1 O1 Ti1 C22 168.1(2) . . . . ?
C1 O1 Ti1 C14 -84.1(3) . . . . ?
C1 O1 Ti1 P1 26.3(2) . . . . ?
C16 C17 Ti1 O1 -79.88(12) . . . . ?
C13 C17 Ti1 O1 165.37(12) . . . . ?
C13 C17 Ti1 C16 -114.7 . . . . ?
C16 C17 Ti1 C19 -148.7(4) . . . . ?
C13 C17 Ti1 C19 96.5(4) . . . . ?
C16 C17 Ti1 C20 122.8(2) . . . . ?
C13 C17 Ti1 C20 8.1(2) . . . . ?
C16 C17 Ti1 C13 114.7 . . . . ?
C16 C17 Ti1 C18 -25.59(18) . . . . ?
C13 C17 Ti1 C18 -140.33(19) . . . . ?
C16 C17 Ti1 C15 37.5 . . . . ?
C13 C17 Ti1 C15 -77.2 . . . . ?
C16 C17 Ti1 C21 73.61(17) . . . . ?
C13 C17 Ti1 C21 -41.13(16) . . . . ?
C16 C17 Ti1 C22 26.13(16) . . . . ?
C13 C17 Ti1 C22 -88.61(16) . . . . ?
C16 C17 Ti1 C14 78.0 . . . . ?
C13 C17 Ti1 C14 -36.8 . . . . ?
C16 C17 Ti1 P1 -153.99(11) . . . . ?
C13 C17 Ti1 P1 91.27(11) . . . . ?
C15 C16 Ti1 O1 -148.24(12) . . . . ?
C17 C16 Ti1 O1 96.95(11) . . . . ?
C15 C16 Ti1 C17 114.8 . . . . ?
C15 C16 Ti1 C19 -79.69(18) . . . . ?
C17 C16 Ti1 C19 165.50(18) . . . . ?
C15 C16 Ti1 C20 -2.57(19) . . . . ?
C17 C16 Ti1 C20 -117.4(2) . . . . ?
C15 C16 Ti1 C13 77.2 . . . . ?
C17 C16 Ti1 C13 -37.6 . . . . ?
C15 C16 Ti1 C18 -78.10(10) . . . . ?
C17 C16 Ti1 C18 167.09(10) . . . . ?
C17 C16 Ti1 C15 -114.8 . . . . ?
C15 C16 Ti1 C21 -13.26(12) . . . . ?
C17 C16 Ti1 C21 -128.07(12) . . . . ?
C15 C16 Ti1 C22 -46.60(11) . . . . ?
C17 C16 Ti1 C22 -161.41(11) . . . . ?
C15 C16 Ti1 C14 36.7 . . . . ?
C17 C16 Ti1 C14 -78.1 . . . . ?
C15 C16 Ti1 P1 142.93(12) . . . . ?
C17 C16 Ti1 P1 28.12(11) . . . . ?
C18 C19 Ti1 O1 69.75(9) . . . . ?
C20 C19 Ti1 O1 -175.04(9) . . . . ?
C18 C19 Ti1 C17 138.5(4) . . . . ?
C20 C19 Ti1 C17 -106.3(4) . . . . ?
C18 C19 Ti1 C16 2.4(2) . . . . ?
C20 C19 Ti1 C16 117.7(2) . . . . ?
C18 C19 Ti1 C20 -115.2 . . . . ?
C18 C19 Ti1 C13 -142.31(15) . . . . ?
C20 C19 Ti1 C13 -27.10(14) . . . . ?
C20 C19 Ti1 C18 115.2 . . . . ?
C18 C19 Ti1 C15 -48.85(16) . . . . ?
C20 C19 Ti1 C15 66.37(16) . . . . ?
C18 C19 Ti1 C21 -78.0 . . . . ?
C20 C19 Ti1 C21 37.3 . . . . ?
C18 C19 Ti1 C22 -37.1 . . . . ?
C20 C19 Ti1 C22 78.1 . . . . ?
C18 C19 Ti1 C14 -95.16(14) . . . . ?
C20 C19 Ti1 C14 20.05(13) . . . . ?
C18 C19 Ti1 P1 143.74(8) . . . . ?
C20 C19 Ti1 P1 -101.04(8) . . . . ?
C21 C20 Ti1 O1 121.27(11) . . . . ?
C19 C20 Ti1 O1 5.87(11) . . . . ?
C21 C20 Ti1 C17 -85.90(15) . . . . ?
C19 C20 Ti1 C17 158.70(15) . . . . ?
C21 C20 Ti1 C16 -17.32(17) . . . . ?
C19 C20 Ti1 C16 -132.72(18) . . . . ?
C21 C20 Ti1 C19 115.4 . . . . ?
C21 C20 Ti1 C13 -80.96(9) . . . . ?
C19 C20 Ti1 C13 163.64(9) . . . . ?
C21 C20 Ti1 C18 77.9 . . . . ?
C19 C20 Ti1 C18 -37.5 . . . . ?
C21 C20 Ti1 C15 -18.91(11) . . . . ?
C19 C20 Ti1 C15 -134.31(11) . . . . ?
C19 C20 Ti1 C21 -115.4 . . . . ?
C21 C20 Ti1 C22 37.0 . . . . ?
C19 C20 Ti1 C22 -78.4 . . . . ?
C21 C20 Ti1 C14 -49.49(10) . . . . ?
C19 C20 Ti1 C14 -164.89(10) . . . . ?
C21 C20 Ti1 P1 -165.82(7) . . . . ?
C19 C20 Ti1 P1 78.78(7) . . . . ?
C14 C13 Ti1 O1 -132.79(14) . . . . ?
C17 C13 Ti1 O1 -17.02(14) . . . . ?
C14 C13 Ti1 C17 -115.8 . . . . ?
C14 C13 Ti1 C16 -77.77(5) . . . . ?
C17 C13 Ti1 C16 38.0 . . . . ?
C14 C13 Ti1 C19 85.20(14) . . . . ?
C17 C13 Ti1 C19 -159.03(14) . . . . ?
C14 C13 Ti1 C20 68.98(12) . . . . ?
C17 C13 Ti1 C20 -175.25(12) . . . . ?
C14 C13 Ti1 C18 12.0(2) . . . . ?
C17 C13 Ti1 C18 127.7(2) . . . . ?
C14 C13 Ti1 C15 -36.6 . . . . ?
C17 C13 Ti1 C15 79.21(5) . . . . ?
C14 C13 Ti1 C21 34.19(12) . . . . ?
C17 C13 Ti1 C21 149.96(12) . . . . ?
C14 C13 Ti1 C22 4.55(14) . . . . ?
C17 C13 Ti1 C22 120.32(14) . . . . ?
C17 C13 Ti1 C14 115.8 . . . . ?
C14 C13 Ti1 P1 159.82(11) . . . . ?
C17 C13 Ti1 P1 -84.41(11) . . . . ?
C19 C18 Ti1 O1 -105.97(10) . . . . ?
C22 C18 Ti1 O1 138.48(11) . . . . ?
C19 C18 Ti1 C17 -162.26(17) . . . . ?
C22 C18 Ti1 C17 82.20(17) . . . . ?
C19 C18 Ti1 C16 -178.80(12) . . . . ?
C22 C18 Ti1 C16 65.66(12) . . . . ?
C22 C18 Ti1 C19 -115.5 . . . . ?
C19 C18 Ti1 C20 37.5 . . . . ?
C22 C18 Ti1 C20 -78.0 . . . . ?
C19 C18 Ti1 C13 104.7(2) . . . . ?
C22 C18 Ti1 C13 -10.9(2) . . . . ?
C19 C18 Ti1 C15 145.76(12) . . . . ?
C22 C18 Ti1 C15 30.22(12) . . . . ?
C19 C18 Ti1 C21 78.6 . . . . ?
C22 C18 Ti1 C21 -37.0 . . . . ?
C19 C18 Ti1 C22 115.5 . . . . ?
C19 C18 Ti1 C14 112.80(13) . . . . ?
C22 C18 Ti1 C14 -2.75(13) . . . . ?
C19 C18 Ti1 P1 -40.07(8) . . . . ?
C22 C18 Ti1 P1 -155.62(9) . . . . ?
C14 C15 Ti1 O1 149.88(11) . . . . ?
C16 C15 Ti1 O1 34.00(11) . . . . ?
C14 C15 Ti1 C17 77.89(5) . . . . ?
C16 C15 Ti1 C17 -38.0 . . . . ?
C14 C15 Ti1 C16 115.9 . . . . ?
C14 C15 Ti1 C19 -100.31(10) . . . . ?
C16 C15 Ti1 C19 143.81(11) . . . . ?
C14 C15 Ti1 C20 -65.57(10) . . . . ?
C16 C15 Ti1 C20 178.55(11) . . . . ?
C14 C15 Ti1 C13 36.6 . . . . ?
C16 C15 Ti1 C13 -79.29(5) . . . . ?
C14 C15 Ti1 C18 -126.89(10) . . . . ?
C16 C15 Ti1 C18 117.23(10) . . . . ?
C14 C15 Ti1 C21 -76.11(11) . . . . ?
C16 C15 Ti1 C21 168.00(12) . . . . ?
C14 C15 Ti1 C22 -110.25(12) . . . . ?
C16 C15 Ti1 C22 133.87(13) . . . . ?
C16 C15 Ti1 C14 -115.9 . . . . ?
C14 C15 Ti1 P1 61.00(18) . . . . ?
C16 C15 Ti1 P1 -54.88(18) . . . . ?
C22 C21 Ti1 O1 30.91(14) . . . . ?
C20 C21 Ti1 O1 -84.94(15) . . . . ?
C22 C21 Ti1 C17 -111.15(11) . . . . ?
C20 C21 Ti1 C17 133.00(11) . . . . ?
C22 C21 Ti1 C16 -73.91(10) . . . . ?
C20 C21 Ti1 C16 170.24(10) . . . . ?
C22 C21 Ti1 C19 78.3 . . . . ?
C20 C21 Ti1 C19 -37.5 . . . . ?
C22 C21 Ti1 C20 115.9 . . . . ?
C22 C21 Ti1 C13 -133.56(9) . . . . ?
C20 C21 Ti1 C13 110.59(9) . . . . ?
C22 C21 Ti1 C18 37.1 . . . . ?
C20 C21 Ti1 C18 -78.8 . . . . ?
C22 C21 Ti1 C15 -81.36(11) . . . . ?
C20 C21 Ti1 C15 162.79(11) . . . . ?
C20 C21 Ti1 C22 -115.9 . . . . ?
C22 C21 Ti1 C14 -114.89(11) . . . . ?
C20 C21 Ti1 C14 129.26(11) . . . . ?
C22 C21 Ti1 P1 133.44(9) . . . . ?
C20 C21 Ti1 P1 17.59(8) . . . . ?
C21 C22 Ti1 O1 -157.52(10) . . . . ?
C18 C22 Ti1 O1 -41.57(10) . . . . ?
C21 C22 Ti1 C17 102.73(11) . . . . ?
C18 C22 Ti1 C17 -141.32(11) . . . . ?
C21 C22 Ti1 C16 117.58(10) . . . . ?
C18 C22 Ti1 C16 -126.47(10) . . . . ?
C21 C22 Ti1 C19 -78.5 . . . . ?
C18 C22 Ti1 C19 37.4 . . . . ?
C21 C22 Ti1 C20 -37.2 . . . . ?
C18 C22 Ti1 C20 78.8 . . . . ?
C21 C22 Ti1 C13 59.30(10) . . . . ?
C18 C22 Ti1 C13 175.25(10) . . . . ?
C21 C22 Ti1 C18 -115.9 . . . . ?
C21 C22 Ti1 C15 93.07(12) . . . . ?
C18 C22 Ti1 C15 -150.98(12) . . . . ?
C18 C22 Ti1 C21 115.9 . . . . ?
C21 C22 Ti1 C14 61.82(11) . . . . ?
C18 C22 Ti1 C14 177.77(10) . . . . ?
C21 C22 Ti1 P1 -77.07(14) . . . . ?
C18 C22 Ti1 P1 38.88(13) . . . . ?
C15 C14 Ti1 O1 -44.69(17) . . . . ?
C13 C14 Ti1 O1 71.86(17) . . . . ?
C15 C14 Ti1 C17 -79.12(5) . . . . ?
C13 C14 Ti1 C17 37.4 . . . . ?
C15 C14 Ti1 C16 -37.3 . . . . ?
C13 C14 Ti1 C16 79.21(5) . . . . ?
C15 C14 Ti1 C19 112.30(11) . . . . ?
C13 C14 Ti1 C19 -131.16(10) . . . . ?
C15 C14 Ti1 C20 123.56(11) . . . . ?
C13 C14 Ti1 C20 -119.90(11) . . . . ?
C15 C14 Ti1 C13 -116.5 . . . . ?
C15 C14 Ti1 C18 68.71(11) . . . . ?
C13 C14 Ti1 C18 -174.74(11) . . . . ?
C13 C14 Ti1 C15 116.5 . . . . ?
C15 C14 Ti1 C21 97.56(13) . . . . ?
C13 C14 Ti1 C21 -145.90(12) . . . . ?
C15 C14 Ti1 C22 67.18(12) . . . . ?
C13 C14 Ti1 C22 -176.28(11) . . . . ?
C15 C14 Ti1 P1 -138.87(12) . . . . ?
C13 C14 Ti1 P1 -22.33(11) . . . . ?
C2 P1 Ti1 O1 -17.92(9) . . . . ?
C10 P1 Ti1 O1 89.25(11) . . . . ?
C7 P1 Ti1 O1 -130.15(13) . . . . ?
C2 P1 Ti1 C17 71.81(9) . . . . ?
C10 P1 Ti1 C17 178.98(11) . . . . ?
C7 P1 Ti1 C17 -40.42(12) . . . . ?
C2 P1 Ti1 C16 56.15(11) . . . . ?
C10 P1 Ti1 C16 163.33(12) . . . . ?
C7 P1 Ti1 C16 -56.08(13) . . . . ?
C2 P1 Ti1 C19 -107.11(9) . . . . ?
C10 P1 Ti1 C19 0.06(10) . . . . ?
C7 P1 Ti1 C19 140.66(12) . . . . ?
C2 P1 Ti1 C20 -140.72(9) . . . . ?
C10 P1 Ti1 C20 -33.55(10) . . . . ?
C7 P1 Ti1 C20 107.05(12) . . . . ?
C2 P1 Ti1 C13 106.18(9) . . . . ?
C10 P1 Ti1 C13 -146.64(11) . . . . ?
C7 P1 Ti1 C13 -6.05(12) . . . . ?
C2 P1 Ti1 C18 -85.84(10) . . . . ?
C10 P1 Ti1 C18 21.34(11) . . . . ?
C7 P1 Ti1 C18 161.93(12) . . . . ?
C2 P1 Ti1 C15 86.01(15) . . . . ?
C10 P1 Ti1 C15 -166.81(16) . . . . ?
C7 P1 Ti1 C15 -26.22(17) . . . . ?
C2 P1 Ti1 C21 -150.48(10) . . . . ?
C10 P1 Ti1 C21 -43.30(11) . . . . ?
C7 P1 Ti1 C21 97.29(13) . . . . ?
C2 P1 Ti1 C22 -108.33(12) . . . . ?
C10 P1 Ti1 C22 -1.16(14) . . . . ?
C7 P1 Ti1 C22 139.44(14) . . . . ?
C2 P1 Ti1 C14 118.38(11) . . . . ?
C10 P1 Ti1 C14 -134.44(12) . . . . ?
C7 P1 Ti1 C14 6.15(14) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_ax0308
_database_code_depnum_ccdc_archive 'CCDC 1042513'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.50 H28 O P Ti'
_chemical_formula_weight         501.41

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9793(2)
_cell_length_b                   9.9618(2)
_cell_length_c                   15.3438(4)
_cell_angle_alpha                100.246(1)
_cell_angle_beta                 94.705(1)
_cell_angle_gamma                112.776(1)
_cell_volume                     1227.96(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.71

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49888
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5645
_reflns_number_gt                5018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0368P)²+1.1199P] where P=(Fo²+2Fc²)/3'
_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_ls_extinction_coef       ?
_refine_ls_number_reflns         5645
_refine_ls_number_parameters     331
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25535(19) 0.50138(18) 0.40406(11) 0.0170(3) Uani 1 1 d . . .
C2 C 0.18894(18) 0.54222(17) 0.33125(10) 0.0154(3) Uani 1 1 d . . .
C3 C 0.2513(2) 0.69203(18) 0.32395(12) 0.0201(3) Uani 1 1 d . . .
H3 H 0.2013 0.7190 0.2770 0.024 Uiso 1 1 calc R . .
C4 C 0.3839(2) 0.80035(19) 0.38394(12) 0.0231(3) Uani 1 1 d . . .
H4 H 0.4268 0.9010 0.3779 0.028 Uiso 1 1 calc R . .
C5 C 0.4541(2) 0.7596(2) 0.45389(12) 0.0238(4) Uani 1 1 d . . .
H5 H 0.5467 0.8332 0.4948 0.029 Uiso 1 1 calc R . .
C6 C 0.3917(2) 0.61500(19) 0.46459(11) 0.0209(3) Uani 1 1 d . . .
H6 H 0.4407 0.5909 0.5133 0.025 Uiso 1 1 calc R . .
C7 C -0.14731(18) 0.45715(18) 0.26209(11) 0.0164(3) Uani 1 1 d . . .
C8 C -0.1561(2) 0.53890(19) 0.34404(11) 0.0198(3) Uani 1 1 d . . .
H8 H -0.0748 0.5624 0.3947 0.024 Uiso 1 1 calc R . .
C9 C -0.2816(2) 0.5864(2) 0.35260(12) 0.0225(3) Uani 1 1 d . . .
H9 H -0.2866 0.6407 0.4090 0.027 Uiso 1 1 calc R . .
C10 C -0.3998(2) 0.5544(2) 0.27865(13) 0.0257(4) Uani 1 1 d . . .
H10 H -0.4849 0.5881 0.2839 0.031 Uiso 1 1 calc R . .
C11 C -0.3928(2) 0.4730(2) 0.19704(12) 0.0275(4) Uani 1 1 d . . .
H11 H -0.4738 0.4506 0.1464 0.033 Uiso 1 1 calc R . .
C12 C -0.2684(2) 0.4237(2) 0.18865(11) 0.0228(3) Uani 1 1 d . . .
H12 H -0.2657 0.3669 0.1325 0.027 Uiso 1 1 calc R . .
C13 C 0.0542(2) 0.38359(18) 0.14212(11) 0.0181(3) Uani 1 1 d . . .
C14 C 0.1918(2) 0.4856(2) 0.11779(12) 0.0227(3) Uani 1 1 d . . .
H14 H 0.2698 0.5676 0.1621 0.027 Uiso 1 1 calc R . .
C15 C 0.2154(2) 0.4677(2) 0.02843(13) 0.0311(4) Uani 1 1 d . . .
H15 H 0.3099 0.5375 0.0124 0.037 Uiso 1 1 calc R . .
C16 C 0.1028(3) 0.3494(2) -0.03698(13) 0.0327(4) Uani 1 1 d . . .
H16 H 0.1195 0.3385 -0.0977 0.039 Uiso 1 1 calc R . .
C17 C -0.0342(2) 0.2470(2) -0.01372(12) 0.0293(4) Uani 1 1 d . . .
H17 H -0.1122 0.1658 -0.0586 0.035 Uiso 1 1 calc R . .
C18 C -0.0579(2) 0.2629(2) 0.07542(12) 0.0237(3) Uani 1 1 d . . .
H18 H -0.1511 0.1911 0.0912 0.028 Uiso 1 1 calc R . .
C19 C 0.1796(2) 0.0282(2) 0.32776(13) 0.0294(4) Uani 1 1 d . . .
H19 H 0.1999 -0.0060 0.3796 0.035 Uiso 1 1 calc R . .
C20 C 0.2805(2) 0.1616(2) 0.30642(13) 0.0283(4) Uani 1 1 d . . .
H20 H 0.3831 0.2320 0.3404 0.034 Uiso 1 1 calc R . .
C21 C 0.2042(2) 0.1733(2) 0.22632(13) 0.0275(4) Uani 1 1 d . . .
H21 H 0.2449 0.2539 0.1973 0.033 Uiso 1 1 calc R . .
C22 C 0.0557(3) 0.0439(2) 0.19625(13) 0.0303(4) Uani 1 1 d . . .
H22 H -0.0210 0.0221 0.1437 0.036 Uiso 1 1 calc R . .
C23 C 0.0427(3) -0.0461(2) 0.25851(14) 0.0316(4) Uani 1 1 d . . .
H23 H -0.0437 -0.1409 0.2546 0.038 Uiso 1 1 calc R . .
C24 C -0.1541(3) 0.0022(2) 0.40646(16) 0.0365(5) Uani 1 1 d . . .
H24 H -0.1277 -0.0756 0.4211 0.044 Uiso 1 1 calc R . .
C25 C -0.1037(3) 0.1461(2) 0.46092(15) 0.0381(5) Uani 1 1 d . . .
H25 H -0.0385 0.1826 0.5190 0.046 Uiso 1 1 calc R . .
C26 C -0.1670(3) 0.2265(2) 0.41405(16) 0.0383(5) Uani 1 1 d . . .
H26 H -0.1504 0.3278 0.4346 0.046 Uiso 1 1 calc R . .
C27 C -0.2588(3) 0.1317(3) 0.33177(18) 0.0410(5) Uani 1 1 d . . .
H27 H -0.3166 0.1570 0.2873 0.049 Uiso 1 1 calc R . .
C28 C -0.2502(3) -0.0075(2) 0.32680(17) 0.0393(5) Uani 1 1 d . . .
H28 H -0.3004 -0.0927 0.2782 0.047 Uiso 1 1 calc R . .
O1 O 0.19327(16) 0.36474(13) 0.41701(8) 0.0234(3) Uani 1 1 d . . .
P1 P 0.01723(5) 0.39098(4) 0.25788(3) 0.01455(9) Uani 1 1 d . . .
Ti1 Ti 0.02184(4) 0.17472(3) 0.33157(2) 0.01754(8) Uani 1 1 d . . .
C29 C 0.4850(6) 1.0227(5) -0.0082(3) 0.0687(12) Uani 0.50 1 d PGU A -1
C30 C 0.5669(5) 0.9420(5) -0.0490(2) 0.0614(12) Uani 0.50 1 d PGU A -1
H30 H 0.5909 0.9487 -0.1076 0.074 Uiso 0.50 1 calc PR A -1
C31 C 0.6135(4) 0.8515(4) -0.0039(3) 0.0635(11) Uani 0.50 1 d PGU A -1
H31 H 0.6695 0.7963 -0.0318 0.076 Uiso 0.50 1 calc PR A -1
C32 C 0.5784(5) 0.8417(5) 0.0819(3) 0.0683(13) Uani 0.50 1 d PGU A -1
H32 H 0.6103 0.7799 0.1126 0.082 Uiso 0.50 1 calc PR A -1
C33 C 0.4966(5) 0.9224(5) 0.1226(2) 0.0690(12) Uani 0.50 1 d PGU A -1
H33 H 0.4726 0.9158 0.1813 0.083 Uiso 0.50 1 calc PR A -1
C34 C 0.4499(5) 1.0129(5) 0.0776(3) 0.0678(12) Uani 0.50 1 d PGU A -1
H34 H 0.3940 1.0681 0.1055 0.081 Uiso 0.50 1 calc PR A -1
C35 C 0.4413(11) 1.1233(10) -0.0593(6) 0.091(2) Uani 0.50 1 d PU A -1
H35A H 0.3854 1.1741 -0.0230 0.136 Uiso 0.50 1 calc PR A -1
H35B H 0.3689 1.0628 -0.1160 0.136 Uiso 0.50 1 calc PR A -1
H35C H 0.5415 1.1979 -0.0719 0.136 Uiso 0.50 1 calc PR A -1


_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
C1 O1 1.315(2) . ?
C1 C6 1.417(2) . ?
C1 C2 1.418(2) . ?
C2 C3 1.406(2) . ?
C2 P1 1.7966(16) . ?
C3 C4 1.379(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(2) . ?
C7 C8 1.397(2) . ?
C7 P1 1.8374(16) . ?
C8 C9 1.387(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 C18 1.401(2) . ?
C13 P1 1.8275(16) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.402(3) . ?
C19 C23 1.411(3) . ?
C19 Ti1 2.3927(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(3) . ?
C20 Ti1 2.4343(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.418(3) . ?
C21 Ti1 2.3944(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(3) . ?
C22 Ti1 2.3555(18) . ?
C22 H22 0.9500 . ?
C23 Ti1 2.3678(18) . ?
C23 H23 0.9500 . ?
C24 C28 1.403(3) . ?
C24 C25 1.403(3) . ?
C24 Ti1 2.3811(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(3) . ?
C25 Ti1 2.3685(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(4) . ?
C26 Ti1 2.3536(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(3) . ?
C27 Ti1 2.387(2) . ?
C27 H27 0.9500 . ?
C28 Ti1 2.3995(19) . ?
C28 H28 0.9500 . ?
O1 Ti1 2.0498(12) . ?
P1 Ti1 2.6170(5) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 C35 1.519(9) . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O1 C1 C6 120.35(15) . . ?
O1 C1 C2 122.29(14) . . ?
C6 C1 C2 117.35(15) . . ?
C3 C2 C1 120.29(15) . . ?
C3 C2 P1 125.37(12) . . ?
C1 C2 P1 114.22(12) . . ?
C4 C3 C2 120.99(16) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.89(16) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 121.30(16) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 121.04(16) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 118.39(14) . . ?
C12 C7 P1 123.24(12) . . ?
C8 C7 P1 118.29(12) . . ?
C9 C8 C7 121.10(15) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.95(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.51(16) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.60(16) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.44(16) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 118.62(15) . . ?
C14 C13 P1 123.66(13) . . ?
C18 C13 P1 117.60(13) . . ?
C13 C14 C15 120.17(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.70(18) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.76(17) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.99(18) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.75(17) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C23 107.78(17) . . ?
C20 C19 Ti1 74.76(10) . . ?
C23 C19 Ti1 71.80(10) . . ?
C20 C19 H19 126.1 . . ?
C23 C19 H19 126.1 . . ?
Ti1 C19 H19 119.2 . . ?
C19 C20 C21 108.32(18) . . ?
C19 C20 Ti1 71.50(10) . . ?
C21 C20 Ti1 71.55(10) . . ?
C19 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
Ti1 C20 H20 122.8 . . ?
C20 C21 C22 108.06(17) . . ?
C20 C21 Ti1 74.68(10) . . ?
C22 C21 Ti1 71.14(10) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Ti1 C21 H21 120.0 . . ?
C23 C22 C21 107.39(17) . . ?
C23 C22 Ti1 73.18(11) . . ?
C21 C22 Ti1 74.14(10) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
Ti1 C22 H22 118.4 . . ?
C22 C23 C19 108.40(18) . . ?
C22 C23 Ti1 72.23(10) . . ?
C19 C23 Ti1 73.73(10) . . ?
C22 C23 H23 125.8 . . ?
C19 C23 H23 125.8 . . ?
Ti1 C23 H23 120.0 . . ?
C28 C24 C25 108.5(2) . . ?
C28 C24 Ti1 73.65(11) . . ?
C25 C24 Ti1 72.33(11) . . ?
C28 C24 H24 125.8 . . ?
C25 C24 H24 125.8 . . ?
Ti1 C24 H24 120.0 . . ?
C24 C25 C26 107.6(2) . . ?
C24 C25 Ti1 73.31(11) . . ?
C26 C25 Ti1 72.12(11) . . ?
C24 C25 H25 126.2 . . ?
C26 C25 H25 126.2 . . ?
Ti1 C25 H25 120.2 . . ?
C27 C26 C25 108.32(19) . . ?
C27 C26 Ti1 74.11(11) . . ?
C25 C26 Ti1 73.28(11) . . ?
C27 C26 H26 125.8 . . ?
C25 C26 H26 125.8 . . ?
Ti1 C26 H26 118.7 . . ?
C26 C27 C28 107.9(2) . . ?
C26 C27 Ti1 71.47(12) . . ?
C28 C27 Ti1 73.36(12) . . ?
C26 C27 H27 126.1 . . ?
C28 C27 H27 126.1 . . ?
Ti1 C27 H27 120.9 . . ?
C24 C28 C27 107.7(2) . . ?
C24 C28 Ti1 72.22(12) . . ?
C27 C28 Ti1 72.42(11) . . ?
C24 C28 H28 126.1 . . ?
C27 C28 H28 126.1 . . ?
Ti1 C28 H28 121.0 . . ?
C1 O1 Ti1 128.25(10) . . ?
C2 P1 C13 108.90(7) . . ?
C2 P1 C7 103.40(7) . . ?
C13 P1 C7 103.59(7) . . ?
C2 P1 Ti1 98.14(5) . . ?
C13 P1 Ti1 118.04(5) . . ?
C7 P1 Ti1 123.04(5) . . ?
O1 Ti1 C26 84.80(7) . . ?
O1 Ti1 C22 127.43(6) . . ?
C26 Ti1 C22 145.48(8) . . ?
O1 Ti1 C23 130.62(6) . . ?
C26 Ti1 C23 134.84(7) . . ?
C22 Ti1 C23 34.59(7) . . ?
O1 Ti1 C25 82.99(7) . . ?
C26 Ti1 C25 34.60(8) . . ?
C22 Ti1 C25 144.00(8) . . ?
C23 Ti1 C25 112.68(7) . . ?
O1 Ti1 C24 113.66(7) . . ?
C26 Ti1 C24 57.17(7) . . ?
C22 Ti1 C24 109.66(8) . . ?
C23 Ti1 C24 80.60(7) . . ?
C25 Ti1 C24 34.36(7) . . ?
O1 Ti1 C27 116.91(7) . . ?
C26 Ti1 C27 34.41(9) . . ?
C22 Ti1 C27 111.07(8) . . ?
C23 Ti1 C27 110.32(8) . . ?
C25 Ti1 C27 57.17(9) . . ?
C24 Ti1 C27 56.85(8) . . ?
O1 Ti1 C19 97.16(6) . . ?
C26 Ti1 C19 139.65(7) . . ?
C22 Ti1 C19 57.48(7) . . ?
C23 Ti1 C19 34.47(7) . . ?
C25 Ti1 C19 105.36(7) . . ?
C24 Ti1 C19 86.05(7) . . ?
C27 Ti1 C19 136.60(7) . . ?
O1 Ti1 C21 92.80(6) . . ?
C26 Ti1 C21 163.63(7) . . ?
C22 Ti1 C21 34.72(7) . . ?
C23 Ti1 C21 57.05(7) . . ?
C25 Ti1 C21 161.08(8) . . ?
C24 Ti1 C21 137.33(7) . . ?
C27 Ti1 C21 139.17(8) . . ?
C19 Ti1 C21 56.71(6) . . ?
O1 Ti1 C28 138.80(7) . . ?
C26 Ti1 C28 57.11(8) . . ?
C22 Ti1 C28 93.50(8) . . ?
C23 Ti1 C28 79.29(8) . . ?
C25 Ti1 C28 57.05(9) . . ?
C24 Ti1 C28 34.12(8) . . ?
C27 Ti1 C28 34.21(7) . . ?
C19 Ti1 C28 102.39(7) . . ?
C21 Ti1 C28 128.21(8) . . ?
O1 Ti1 C20 76.59(6) . . ?
C26 Ti1 C20 156.99(8) . . ?
C22 Ti1 C20 56.90(7) . . ?
C23 Ti1 C20 56.46(7) . . ?
C25 Ti1 C20 127.81(8) . . ?
C24 Ti1 C20 118.69(7) . . ?
C27 Ti1 C20 166.48(8) . . ?
C19 Ti1 C20 33.75(7) . . ?
C21 Ti1 C20 33.77(6) . . ?
C28 Ti1 C20 134.43(7) . . ?
O1 Ti1 P1 75.93(4) . . ?
C26 Ti1 P1 84.04(5) . . ?
C22 Ti1 P1 91.78(5) . . ?
C23 Ti1 P1 126.32(5) . . ?
C25 Ti1 P1 116.77(5) . . ?
C24 Ti1 P1 137.25(5) . . ?
C27 Ti1 P1 81.24(5) . . ?
C19 Ti1 P1 135.70(5) . . ?
C21 Ti1 P1 79.67(5) . . ?
C28 Ti1 P1 111.33(6) . . ?
C20 Ti1 P1 104.04(5) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C35 117.8(5) . . ?
C34 C29 C35 122.2(5) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
O1 C1 C2 C3 175.06(15) . . . . ?
C6 C1 C2 C3 -3.9(2) . . . . ?
O1 C1 C2 P1 -1.3(2) . . . . ?
C6 C1 C2 P1 179.75(11) . . . . ?
C1 C2 C3 C4 3.9(2) . . . . ?
P1 C2 C3 C4 179.86(13) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
O1 C1 C6 C5 -177.52(15) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
P1 C7 C8 C9 -177.14(13) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
P1 C7 C12 C11 177.81(14) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?
P1 C13 C14 C15 176.58(14) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C13 1.2(3) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
P1 C13 C18 C17 -177.58(14) . . . . ?
C23 C19 C20 C21 2.2(2) . . . . ?
Ti1 C19 C20 C21 -62.46(13) . . . . ?
C23 C19 C20 Ti1 64.69(13) . . . . ?
C19 C20 C21 C22 -1.4(2) . . . . ?
Ti1 C20 C21 C22 -63.78(12) . . . . ?
C19 C20 C21 Ti1 62.43(13) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
Ti1 C21 C22 C23 -66.16(13) . . . . ?
C20 C21 C22 Ti1 66.10(13) . . . . ?
C21 C22 C23 C19 1.4(2) . . . . ?
Ti1 C22 C23 C19 -65.37(13) . . . . ?
C21 C22 C23 Ti1 66.81(12) . . . . ?
C20 C19 C23 C22 -2.3(2) . . . . ?
Ti1 C19 C23 C22 64.39(13) . . . . ?
C20 C19 C23 Ti1 -66.66(13) . . . . ?
C28 C24 C25 C26 -0.9(2) . . . . ?
Ti1 C24 C25 C26 64.44(14) . . . . ?
C28 C24 C25 Ti1 -65.30(14) . . . . ?
C24 C25 C26 C27 1.2(2) . . . . ?
Ti1 C25 C26 C27 66.38(14) . . . . ?
C24 C25 C26 Ti1 -65.23(14) . . . . ?
C25 C26 C27 C28 -1.0(2) . . . . ?
Ti1 C26 C27 C28 64.82(14) . . . . ?
C25 C26 C27 Ti1 -65.84(14) . . . . ?
C25 C24 C28 C27 0.2(2) . . . . ?
Ti1 C24 C28 C27 -64.20(14) . . . . ?
C25 C24 C28 Ti1 64.43(14) . . . . ?
C26 C27 C28 C24 0.5(2) . . . . ?
Ti1 C27 C28 C24 64.07(14) . . . . ?
C26 C27 C28 Ti1 -63.58(14) . . . . ?
C6 C1 O1 Ti1 -169.94(11) . . . . ?
C2 C1 O1 Ti1 11.1(2) . . . . ?
C3 C2 P1 C13 55.06(15) . . . . ?
C1 C2 P1 C13 -128.79(12) . . . . ?
C3 C2 P1 C7 -54.62(15) . . . . ?
C1 C2 P1 C7 121.53(12) . . . . ?
C3 C2 P1 Ti1 178.49(13) . . . . ?
C1 C2 P1 Ti1 -5.36(12) . . . . ?
C14 C13 P1 C2 -2.68(16) . . . . ?
C18 C13 P1 C2 173.30(13) . . . . ?
C14 C13 P1 C7 106.87(15) . . . . ?
C18 C13 P1 C7 -77.14(14) . . . . ?
C14 C13 P1 Ti1 -113.29(14) . . . . ?
C18 C13 P1 Ti1 62.70(14) . . . . ?
C12 C7 P1 C2 145.62(14) . . . . ?
C8 C7 P1 C2 -37.56(14) . . . . ?
C12 C7 P1 C13 32.04(16) . . . . ?
C8 C7 P1 C13 -151.15(13) . . . . ?
C12 C7 P1 Ti1 -105.19(14) . . . . ?
C8 C7 P1 Ti1 71.62(14) . . . . ?
C1 O1 Ti1 C26 -96.15(14) . . . . ?
C1 O1 Ti1 C22 70.28(16) . . . . ?
C1 O1 Ti1 C23 115.11(14) . . . . ?
C1 O1 Ti1 C25 -130.91(15) . . . . ?
C1 O1 Ti1 C24 -146.79(14) . . . . ?
C1 O1 Ti1 C27 -83.35(15) . . . . ?
C1 O1 Ti1 C19 124.40(14) . . . . ?
C1 O1 Ti1 C21 67.61(14) . . . . ?
C1 O1 Ti1 C28 -117.44(15) . . . . ?
C1 O1 Ti1 C20 97.46(14) . . . . ?
C1 O1 Ti1 P1 -11.01(13) . . . . ?
C27 C26 Ti1 O1 159.54(12) . . . . ?
C25 C26 Ti1 O1 -85.20(14) . . . . ?
C27 C26 Ti1 C22 -1.28(19) . . . . ?
C25 C26 Ti1 C22 113.99(17) . . . . ?
C27 C26 Ti1 C23 -54.21(17) . . . . ?
C25 C26 Ti1 C23 61.06(19) . . . . ?
C27 C26 Ti1 C25 -115.26(19) . . . . ?
C27 C26 Ti1 C24 -77.89(14) . . . . ?
C25 C26 Ti1 C24 37.37(14) . . . . ?
C25 C26 Ti1 C27 115.26(19) . . . . ?
C27 C26 Ti1 C19 -105.51(15) . . . . ?
C25 C26 Ti1 C19 9.7(2) . . . . ?
C27 C26 Ti1 C21 77.3(3) . . . . ?
C25 C26 Ti1 C21 -167.4(2) . . . . ?
C27 C26 Ti1 C28 -37.00(13) . . . . ?
C25 C26 Ti1 C28 78.26(15) . . . . ?
C27 C26 Ti1 C20 -164.59(16) . . . . ?
C25 C26 Ti1 C20 -49.3(2) . . . . ?
C27 C26 Ti1 P1 83.19(12) . . . . ?
C25 C26 Ti1 P1 -161.55(14) . . . . ?
C23 C22 Ti1 O1 109.53(12) . . . . ?
C21 C22 Ti1 O1 -4.70(14) . . . . ?
C23 C22 Ti1 C26 -94.80(16) . . . . ?
C21 C22 Ti1 C26 150.97(13) . . . . ?
C21 C22 Ti1 C23 -114.23(17) . . . . ?
C23 C22 Ti1 C25 -32.84(19) . . . . ?
C21 C22 Ti1 C25 -147.07(14) . . . . ?
C23 C22 Ti1 C24 -34.57(14) . . . . ?
C21 C22 Ti1 C24 -148.80(11) . . . . ?
C23 C22 Ti1 C27 -95.57(13) . . . . ?
C21 C22 Ti1 C27 150.20(11) . . . . ?
C23 C22 Ti1 C19 37.10(12) . . . . ?
C21 C22 Ti1 C19 -77.13(12) . . . . ?
C23 C22 Ti1 C21 114.23(17) . . . . ?
C23 C22 Ti1 C28 -65.38(13) . . . . ?
C21 C22 Ti1 C28 -179.61(12) . . . . ?
C23 C22 Ti1 C20 77.50(13) . . . . ?
C21 C22 Ti1 C20 -36.73(11) . . . . ?
C23 C22 Ti1 P1 -176.87(12) . . . . ?
C21 C22 Ti1 P1 68.90(11) . . . . ?
C22 C23 Ti1 O1 -99.59(13) . . . . ?
C19 C23 Ti1 O1 16.44(15) . . . . ?
C22 C23 Ti1 C26 127.20(14) . . . . ?
C19 C23 Ti1 C26 -116.77(14) . . . . ?
C19 C23 Ti1 C22 116.03(18) . . . . ?
C22 C23 Ti1 C25 159.79(13) . . . . ?
C19 C23 Ti1 C25 -84.18(14) . . . . ?
C22 C23 Ti1 C24 147.21(14) . . . . ?
C19 C23 Ti1 C24 -96.76(13) . . . . ?
C22 C23 Ti1 C27 97.94(13) . . . . ?
C19 C23 Ti1 C27 -146.03(12) . . . . ?
C22 C23 Ti1 C19 -116.03(18) . . . . ?
C22 C23 Ti1 C21 -38.24(12) . . . . ?
C19 C23 Ti1 C21 77.79(13) . . . . ?
C22 C23 Ti1 C28 112.56(13) . . . . ?
C19 C23 Ti1 C28 -131.41(13) . . . . ?
C22 C23 Ti1 C20 -78.87(13) . . . . ?
C19 C23 Ti1 C20 37.16(11) . . . . ?
C22 C23 Ti1 P1 3.88(14) . . . . ?
C19 C23 Ti1 P1 119.91(11) . . . . ?
C24 C25 Ti1 O1 -153.64(14) . . . . ?
C26 C25 Ti1 O1 90.99(14) . . . . ?
C24 C25 Ti1 C26 115.4(2) . . . . ?
C24 C25 Ti1 C22 -2.9(2) . . . . ?
C26 C25 Ti1 C22 -118.25(15) . . . . ?
C24 C25 Ti1 C23 -22.37(16) . . . . ?
C26 C25 Ti1 C23 -137.74(14) . . . . ?
C26 C25 Ti1 C24 -115.4(2) . . . . ?
C24 C25 Ti1 C27 77.90(15) . . . . ?
C26 C25 Ti1 C27 -37.46(14) . . . . ?
C24 C25 Ti1 C19 -58.11(15) . . . . ?
C26 C25 Ti1 C19 -173.47(14) . . . . ?
C24 C25 Ti1 C21 -75.6(3) . . . . ?
C26 C25 Ti1 C21 169.1(2) . . . . ?
C24 C25 Ti1 C28 36.89(14) . . . . ?
C26 C25 Ti1 C28 -78.47(15) . . . . ?
C24 C25 Ti1 C20 -86.67(16) . . . . ?
C26 C25 Ti1 C20 157.96(13) . . . . ?
C24 C25 Ti1 P1 136.01(12) . . . . ?
C26 C25 Ti1 P1 20.64(16) . . . . ?
C28 C24 Ti1 O1 144.87(12) . . . . ?
C25 C24 Ti1 O1 28.76(16) . . . . ?
C28 C24 Ti1 C26 78.48(15) . . . . ?
C25 C24 Ti1 C26 -37.64(14) . . . . ?
C28 C24 Ti1 C22 -65.68(14) . . . . ?
C25 C24 Ti1 C22 178.20(14) . . . . ?
C28 C24 Ti1 C23 -84.74(14) . . . . ?
C25 C24 Ti1 C23 159.15(15) . . . . ?
C28 C24 Ti1 C25 116.1(2) . . . . ?
C28 C24 Ti1 C27 37.17(14) . . . . ?
C25 C24 Ti1 C27 -78.94(16) . . . . ?
C28 C24 Ti1 C19 -119.04(14) . . . . ?
C25 C24 Ti1 C19 124.85(15) . . . . ?
C28 C24 Ti1 C21 -91.49(16) . . . . ?
C25 C24 Ti1 C21 152.40(14) . . . . ?
C25 C24 Ti1 C28 -116.1(2) . . . . ?
C28 C24 Ti1 C20 -127.93(13) . . . . ?
C25 C24 Ti1 C20 115.95(14) . . . . ?
C28 C24 Ti1 P1 50.11(16) . . . . ?
C25 C24 Ti1 P1 -66.00(17) . . . . ?
C26 C27 Ti1 O1 -22.98(14) . . . . ?
C28 C27 Ti1 O1 -138.96(14) . . . . ?
C28 C27 Ti1 C26 -116.0(2) . . . . ?
C26 C27 Ti1 C22 179.22(12) . . . . ?
C28 C27 Ti1 C22 63.24(16) . . . . ?
C26 C27 Ti1 C23 142.17(12) . . . . ?
C28 C27 Ti1 C23 26.18(17) . . . . ?
C26 C27 Ti1 C25 37.67(12) . . . . ?
C28 C27 Ti1 C25 -78.32(15) . . . . ?
C26 C27 Ti1 C24 78.91(14) . . . . ?
C28 C27 Ti1 C24 -37.08(14) . . . . ?
C26 C27 Ti1 C19 114.77(14) . . . . ?
C28 C27 Ti1 C19 -1.2(2) . . . . ?
C26 C27 Ti1 C21 -155.12(12) . . . . ?
C28 C27 Ti1 C21 88.89(17) . . . . ?
C26 C27 Ti1 C28 116.0(2) . . . . ?
C26 C27 Ti1 C20 153.6(3) . . . . ?
C28 C27 Ti1 C20 37.6(4) . . . . ?
C26 C27 Ti1 P1 -92.24(12) . . . . ?
C28 C27 Ti1 P1 151.77(15) . . . . ?
C20 C19 Ti1 O1 -52.49(12) . . . . ?
C23 C19 Ti1 O1 -167.50(12) . . . . ?
C20 C19 Ti1 C26 -142.87(14) . . . . ?
C23 C19 Ti1 C26 102.11(16) . . . . ?
C20 C19 Ti1 C22 77.78(13) . . . . ?
C23 C19 Ti1 C22 -37.23(12) . . . . ?
C20 C19 Ti1 C23 115.01(17) . . . . ?
C20 C19 Ti1 C25 -137.15(12) . . . . ?
C23 C19 Ti1 C25 107.84(13) . . . . ?
C20 C19 Ti1 C24 -165.86(13) . . . . ?
C23 C19 Ti1 C24 79.13(13) . . . . ?
C20 C19 Ti1 C27 164.70(13) . . . . ?
C23 C19 Ti1 C27 49.69(17) . . . . ?
C20 C19 Ti1 C21 36.16(11) . . . . ?
C23 C19 Ti1 C21 -78.85(13) . . . . ?
C20 C19 Ti1 C28 163.99(12) . . . . ?
C23 C19 Ti1 C28 48.98(13) . . . . ?
C23 C19 Ti1 C20 -115.01(17) . . . . ?
C20 C19 Ti1 P1 24.69(15) . . . . ?
C23 C19 Ti1 P1 -90.33(13) . . . . ?
C20 C21 Ti1 O1 60.59(12) . . . . ?
C22 C21 Ti1 O1 176.27(11) . . . . ?
C20 C21 Ti1 C26 141.6(3) . . . . ?
C22 C21 Ti1 C26 -102.7(3) . . . . ?
C20 C21 Ti1 C22 -115.67(16) . . . . ?
C20 C21 Ti1 C23 -77.58(13) . . . . ?
C22 C21 Ti1 C23 38.10(11) . . . . ?
C20 C21 Ti1 C25 -15.9(3) . . . . ?
C22 C21 Ti1 C25 99.8(2) . . . . ?
C20 C21 Ti1 C24 -69.64(16) . . . . ?
C22 C21 Ti1 C24 46.04(16) . . . . ?
C20 C21 Ti1 C27 -160.85(12) . . . . ?
C22 C21 Ti1 C27 -45.18(16) . . . . ?
C20 C21 Ti1 C19 -36.14(11) . . . . ?
C22 C21 Ti1 C19 79.54(12) . . . . ?
C20 C21 Ti1 C28 -115.17(13) . . . . ?
C22 C21 Ti1 C28 0.50(15) . . . . ?
C22 C21 Ti1 C20 115.67(16) . . . . ?
C20 C21 Ti1 P1 135.74(12) . . . . ?
C22 C21 Ti1 P1 -108.58(11) . . . . ?
C24 C28 Ti1 O1 -53.15(17) . . . . ?
C27 C28 Ti1 O1 62.73(19) . . . . ?
C24 C28 Ti1 C26 -78.65(14) . . . . ?
C27 C28 Ti1 C26 37.23(14) . . . . ?
C24 C28 Ti1 C22 120.71(13) . . . . ?
C27 C28 Ti1 C22 -123.41(15) . . . . ?
C24 C28 Ti1 C23 89.02(13) . . . . ?
C27 C28 Ti1 C23 -155.10(16) . . . . ?
C24 C28 Ti1 C25 -37.16(13) . . . . ?
C27 C28 Ti1 C25 78.72(16) . . . . ?
C27 C28 Ti1 C24 115.9(2) . . . . ?
C24 C28 Ti1 C27 -115.9(2) . . . . ?
C24 C28 Ti1 C19 63.26(14) . . . . ?
C27 C28 Ti1 C19 179.14(15) . . . . ?
C24 C28 Ti1 C21 120.42(13) . . . . ?
C27 C28 Ti1 C21 -123.69(15) . . . . ?
C24 C28 Ti1 C20 75.64(16) . . . . ?
C27 C28 Ti1 C20 -168.47(14) . . . . ?
C24 C28 Ti1 P1 -146.01(11) . . . . ?
C27 C28 Ti1 P1 -30.12(16) . . . . ?
C19 C20 Ti1 O1 125.99(12) . . . . ?
C21 C20 Ti1 O1 -116.55(12) . . . . ?
C19 C20 Ti1 C26 89.1(2) . . . . ?
C21 C20 Ti1 C26 -153.41(17) . . . . ?
C19 C20 Ti1 C22 -79.67(13) . . . . ?
C21 C20 Ti1 C22 37.79(12) . . . . ?
C19 C20 Ti1 C23 -37.98(12) . . . . ?
C21 C20 Ti1 C23 79.47(13) . . . . ?
C19 C20 Ti1 C25 56.10(15) . . . . ?
C21 C20 Ti1 C25 173.55(12) . . . . ?
C19 C20 Ti1 C24 16.13(15) . . . . ?
C21 C20 Ti1 C24 133.58(12) . . . . ?
C19 C20 Ti1 C27 -50.9(4) . . . . ?
C21 C20 Ti1 C27 66.6(3) . . . . ?
C21 C20 Ti1 C19 117.46(17) . . . . ?
C19 C20 Ti1 C21 -117.46(17) . . . . ?
C19 C20 Ti1 C28 -22.15(17) . . . . ?
C21 C20 Ti1 C28 95.30(15) . . . . ?
C19 C20 Ti1 P1 -162.50(11) . . . . ?
C21 C20 Ti1 P1 -45.05(12) . . . . ?
C2 P1 Ti1 O1 7.18(6) . . . . ?
C13 P1 Ti1 O1 123.72(7) . . . . ?
C7 P1 Ti1 O1 -104.68(7) . . . . ?
C2 P1 Ti1 C26 93.29(8) . . . . ?
C13 P1 Ti1 C26 -150.17(9) . . . . ?
C7 P1 Ti1 C26 -18.57(9) . . . . ?
C2 P1 Ti1 C22 -121.07(7) . . . . ?
C13 P1 Ti1 C22 -4.53(8) . . . . ?
C7 P1 Ti1 C22 127.07(8) . . . . ?
C2 P1 Ti1 C23 -123.27(8) . . . . ?
C13 P1 Ti1 C23 -6.73(9) . . . . ?
C7 P1 Ti1 C23 124.87(9) . . . . ?
C2 P1 Ti1 C25 81.68(9) . . . . ?
C13 P1 Ti1 C25 -161.78(9) . . . . ?
C7 P1 Ti1 C25 -30.18(10) . . . . ?
C2 P1 Ti1 C24 116.96(10) . . . . ?
C13 P1 Ti1 C24 -126.50(10) . . . . ?
C7 P1 Ti1 C24 5.10(11) . . . . ?
C2 P1 Ti1 C27 127.89(8) . . . . ?
C13 P1 Ti1 C27 -115.57(9) . . . . ?
C7 P1 Ti1 C27 16.03(9) . . . . ?
C2 P1 Ti1 C19 -78.65(9) . . . . ?
C13 P1 Ti1 C19 37.89(10) . . . . ?
C7 P1 Ti1 C19 169.49(9) . . . . ?
C2 P1 Ti1 C21 -88.38(7) . . . . ?
C13 P1 Ti1 C21 28.16(8) . . . . ?
C7 P1 Ti1 C21 159.76(8) . . . . ?
C2 P1 Ti1 C28 144.48(8) . . . . ?
C13 P1 Ti1 C28 -98.98(9) . . . . ?
C7 P1 Ti1 C28 32.62(9) . . . . ?
C2 P1 Ti1 C20 -64.81(7) . . . . ?
C13 P1 Ti1 C20 51.73(8) . . . . ?
C7 P1 Ti1 C20 -176.67(8) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C35 C29 C30 C31 178.2(6) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C35 C29 C34 C33 -178.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.054
