# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_13037

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H57 N3 P2 Ti'
_chemical_formula_sum            'C41 H57 N3 P2 Ti'
_chemical_formula_weight         701.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           P21/c
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   16.5848(5)
_cell_length_b                   12.0621(3)
_cell_length_c                   20.9865(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.7370(10)
_cell_angle_gamma                90.00
_cell_volume                     3872.04(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5765
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.02

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none


_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  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17573
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6814
_reflns_number_gt                5129
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0736P)²+1.8390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6814
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_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
Ti1 Ti 0.26373(3) 0.58033(4) 0.23078(2) 0.02254(15) Uani 1 1 d . . .
P1 P 0.42392(5) 0.52706(6) 0.30726(4) 0.02224(18) Uani 1 1 d . . .
P2 P 0.09712(5) 0.56173(6) 0.20126(4) 0.02262(18) Uani 1 1 d . . .
N1 N 0.25406(14) 0.47841(18) 0.31021(11) 0.0228(5) Uani 1 1 d . . .
N2 N 0.26907(15) 0.6498(2) 0.13984(12) 0.0280(6) Uani 1 1 d . . .
N3 N 0.25499(15) 0.4437(2) 0.16274(12) 0.0285(6) Uani 1 1 d . . .
C1 C 0.48431(19) 0.6143(2) 0.38516(15) 0.0310(7) Uani 1 1 d . . .
H7 H 0.4852 0.6919 0.3688 0.037 Uiso 1 1 calc R . .
C2 C 0.4351(2) 0.6157(3) 0.43310(16) 0.0396(8) Uani 1 1 d . . .
H3 H 0.4354 0.5411 0.4517 0.059 Uiso 1 1 calc R . .
H1 H 0.3747 0.6394 0.4073 0.059 Uiso 1 1 calc R . .
H2 H 0.4637 0.6675 0.4712 0.059 Uiso 1 1 calc R . .
C3 C 0.5798(2) 0.5786(3) 0.42489(17) 0.0407(8) Uani 1 1 d . . .
H4 H 0.6069 0.6269 0.4651 0.061 Uiso 1 1 calc R . .
H6 H 0.6120 0.5844 0.3945 0.061 Uiso 1 1 calc R . .
H5 H 0.5813 0.5017 0.4404 0.061 Uiso 1 1 calc R . .
C4 C 0.40054(18) 0.4005(2) 0.34380(14) 0.0230(6) Uani 1 1 d . . .
C5 C 0.31545(18) 0.3940(2) 0.34314(13) 0.0229(6) Uani 1 1 d . . .
C6 C 0.18855(18) 0.5012(2) 0.33560(14) 0.0239(6) Uani 1 1 d . . .
C7 C 0.20077(19) 0.4901(2) 0.40540(14) 0.0289(7) Uani 1 1 d . . .
H27 H 0.2558 0.4658 0.4379 0.035 Uiso 1 1 calc R . .
C8 C 0.1350(2) 0.5135(2) 0.42776(15) 0.0309(7) Uani 1 1 d . . .
H26 H 0.1457 0.5039 0.4753 0.037 Uiso 1 1 calc R . .
C9 C 0.0531(2) 0.5508(2) 0.38322(15) 0.0297(7) Uani 1 1 d . . .
C10 C 0.04172(19) 0.5653(2) 0.31479(15) 0.0268(6) Uani 1 1 d . . .
H22 H -0.0132 0.5914 0.2832 0.032 Uiso 1 1 calc R . .
C11 C 0.10667(18) 0.5435(2) 0.29024(14) 0.0241(6) Uani 1 1 d . . .
C12 C 0.0268(2) 0.4426(3) 0.15752(16) 0.0364(8) Uani 1 1 d . . .
H8 H -0.0328 0.4602 0.1562 0.044 Uiso 1 1 calc R . .
C13 C 0.0166(2) 0.4322(3) 0.08203(17) 0.0468(9) Uani 1 1 d . . .
H10 H 0.0737 0.4162 0.0803 0.070 Uiso 1 1 calc R . .
H9 H -0.0062 0.5018 0.0577 0.070 Uiso 1 1 calc R . .
H11 H -0.0241 0.3718 0.0598 0.070 Uiso 1 1 calc R . .
C14 C 0.0532(3) 0.3356(3) 0.1965(2) 0.0536(10) Uani 1 1 d . . .
H12 H 0.0084 0.2792 0.1746 0.080 Uiso 1 1 calc R . .
H13 H 0.0592 0.3468 0.2443 0.080 Uiso 1 1 calc R . .
H14 H 0.1092 0.3109 0.1959 0.080 Uiso 1 1 calc R . .
C15 C 0.02747(19) 0.6862(3) 0.16594(16) 0.0333(7) Uani 1 1 d . . .
H18 H 0.0438 0.7417 0.2043 0.040 Uiso 1 1 calc R . .
C16 C 0.0506(2) 0.7385(3) 0.10816(18) 0.0467(9) Uani 1 1 d . . .
H15 H 0.0351 0.6870 0.0691 0.070 Uiso 1 1 calc R . .
H17 H 0.1134 0.7541 0.1258 0.070 Uiso 1 1 calc R . .
H16 H 0.0179 0.8078 0.0928 0.070 Uiso 1 1 calc R . .
C17 C -0.0715(2) 0.6712(3) 0.13988(19) 0.0496(10) Uani 1 1 d . . .
H19 H -0.1003 0.7429 0.1246 0.074 Uiso 1 1 calc R . .
H20 H -0.0869 0.6419 0.1772 0.074 Uiso 1 1 calc R . .
H21 H -0.0907 0.6191 0.1010 0.074 Uiso 1 1 calc R . .
C18 C -0.0182(2) 0.5763(3) 0.40876(18) 0.0424(8) Uani 1 1 d . . .
H25 H -0.0685 0.6084 0.3711 0.064 Uiso 1 1 calc R . .
H24 H 0.0036 0.6292 0.4471 0.064 Uiso 1 1 calc R . .
H23 H -0.0361 0.5078 0.4247 0.064 Uiso 1 1 calc R . .
C19 C 0.29472(19) 0.2983(2) 0.37238(14) 0.0273(6) Uani 1 1 d . . .
H33 H 0.2375 0.2902 0.3719 0.033 Uiso 1 1 calc R . .
C20 C 0.3557(2) 0.2161(2) 0.40168(15) 0.0306(7) Uani 1 1 d . . .
H32 H 0.3396 0.1534 0.4215 0.037 Uiso 1 1 calc R . .
C21 C 0.44016(19) 0.2222(2) 0.40312(14) 0.0276(7) Uani 1 1 d . . .
C22 C 0.46054(19) 0.3151(2) 0.37309(14) 0.0250(6) Uani 1 1 d . . .
H28 H 0.5173 0.3208 0.3724 0.030 Uiso 1 1 calc R . .
C23 C 0.5066(2) 0.1322(2) 0.43632(16) 0.0368(8) Uani 1 1 d . . .
H30 H 0.5627 0.1528 0.4343 0.055 Uiso 1 1 calc R . .
H31 H 0.4862 0.0623 0.4115 0.055 Uiso 1 1 calc R . .
H29 H 0.5139 0.1231 0.4846 0.055 Uiso 1 1 calc R . .
C24 C 0.50635(19) 0.4937(2) 0.27132(15) 0.0285(7) Uani 1 1 d . . .
H34 H 0.5586 0.4604 0.3086 0.034 Uiso 1 1 calc R . .
C25 C 0.4704(2) 0.4109(3) 0.21145(17) 0.0381(8) Uani 1 1 d . . .
H36 H 0.4241 0.4464 0.1723 0.057 Uiso 1 1 calc R . .
H35 H 0.4464 0.3463 0.2264 0.057 Uiso 1 1 calc R . .
H37 H 0.5176 0.3871 0.1974 0.057 Uiso 1 1 calc R . .
C26 C 0.5338(2) 0.6008(3) 0.24665(17) 0.0366(8) Uani 1 1 d . . .
H38 H 0.5763 0.5840 0.2261 0.055 Uiso 1 1 calc R . .
H40 H 0.5604 0.6510 0.2860 0.055 Uiso 1 1 calc R . .
H39 H 0.4823 0.6364 0.2121 0.055 Uiso 1 1 calc R . .
C27 C 0.2684(2) 0.7385(2) 0.27460(16) 0.0319(7) Uani 1 1 d . . .
C28 C 0.2520(2) 0.8566(3) 0.29722(19) 0.0449(9) Uani 1 1 d . . .
C29 C 0.2429(4) 0.9440(3) 0.2414(3) 0.0870(17) Uani 1 1 d . . .
H43 H 0.1898 0.9293 0.2005 0.130 Uiso 1 1 calc R . .
H42 H 0.2940 0.9403 0.2288 0.130 Uiso 1 1 calc R . .
H41 H 0.2393 1.0180 0.2594 0.130 Uiso 1 1 calc R . .
C30 C 0.1698(3) 0.8561(4) 0.3127(3) 0.0872(17) Uani 1 1 d . . .
H44 H 0.1731 0.7955 0.3448 0.131 Uiso 1 1 calc R . .
H46 H 0.1186 0.8455 0.2697 0.131 Uiso 1 1 calc R . .
H45 H 0.1647 0.9270 0.3337 0.131 Uiso 1 1 calc R . .
C31 C 0.3267(2) 0.8928(3) 0.3631(2) 0.0561(10) Uani 1 1 d . . .
H49 H 0.3148 0.9673 0.3760 0.084 Uiso 1 1 calc R . .
H48 H 0.3814 0.8938 0.3555 0.084 Uiso 1 1 calc R . .
H47 H 0.3322 0.8408 0.4004 0.084 Uiso 1 1 calc R . .
C32 C 0.25361(19) 0.5825(3) 0.08230(15) 0.0316(7) Uani 1 1 d . . .
C33 C 0.2447(2) 0.6276(3) 0.01779(17) 0.0465(9) Uani 1 1 d . . .
H53 H 0.2316 0.5801 -0.0210 0.056 Uiso 1 1 calc R . .
C34 C 0.2545(2) 0.7379(3) 0.01061(19) 0.0530(10) Uani 1 1 d . . .
H52 H 0.2469 0.7686 -0.0330 0.064 Uiso 1 1 calc R . .
C35 C 0.2762(2) 0.8054(3) 0.06912(19) 0.0468(9) Uani 1 1 d . . .
H51 H 0.2865 0.8824 0.0661 0.056 Uiso 1 1 calc R . .
C36 C 0.2825(2) 0.7605(3) 0.13057(17) 0.0370(8) Uani 1 1 d . . .
H50 H 0.2969 0.8084 0.1693 0.044 Uiso 1 1 calc R . .
C37 C 0.24701(19) 0.4683(3) 0.09504(15) 0.0336(7) Uani 1 1 d . . .
C38 C 0.25349(19) 0.3342(3) 0.17783(16) 0.0341(7) Uani 1 1 d . . .
H57 H 0.2605 0.3153 0.2236 0.041 Uiso 1 1 calc R . .
C39 C 0.2426(2) 0.2489(3) 0.13189(18) 0.0422(8) Uani 1 1 d . . .
H56 H 0.2418 0.1741 0.1458 0.051 Uiso 1 1 calc R . .
C40 C 0.2329(2) 0.2743(3) 0.06419(18) 0.0484(9) Uani 1 1 d . . .
H55 H 0.2245 0.2170 0.0311 0.058 Uiso 1 1 calc R . .
C41 C 0.2358(2) 0.3828(3) 0.04645(17) 0.0440(9) Uani 1 1 d . . .
H54 H 0.2301 0.4009 0.0009 0.053 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C27 2.106(3) . ?
Ti1 N2 2.117(2) . ?
Ti1 N1 2.127(2) . ?
Ti1 N3 2.149(2) . ?
Ti1 P2 2.5974(8) . ?
Ti1 P1 2.5984(8) . ?
P1 C4 1.816(3) . ?
P1 C24 1.843(3) . ?
P1 C1 1.875(3) . ?
P2 C11 1.825(3) . ?
P2 C12 1.855(3) . ?
P2 C15 1.864(3) . ?
N1 C6 1.410(4) . ?
N1 C5 1.417(3) . ?
N2 C36 1.379(4) . ?
N2 C32 1.394(4) . ?
N3 C38 1.361(4) . ?
N3 C37 1.407(4) . ?
C1 C2 1.521(4) . ?
C1 C3 1.539(4) . ?
C1 H7 1.0000 . ?
C2 H3 0.9800 . ?
C2 H1 0.9800 . ?
C2 H2 0.9800 . ?
C3 H4 0.9800 . ?
C3 H6 0.9800 . ?
C3 H5 0.9800 . ?
C4 C22 1.399(4) . ?
C4 C5 1.408(4) . ?
C5 C19 1.411(4) . ?
C6 C7 1.405(4) . ?
C6 C11 1.418(4) . ?
C7 C8 1.374(4) . ?
C7 H27 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H26 0.9500 . ?
C9 C10 1.385(4) . ?
C9 C18 1.506(4) . ?
C10 C11 1.387(4) . ?
C10 H22 0.9500 . ?
C12 C14 1.499(5) . ?
C12 C13 1.532(4) . ?
C12 H8 1.0000 . ?
C13 H10 0.9800 . ?
C13 H9 0.9800 . ?
C13 H11 0.9800 . ?
C14 H12 0.9800 . ?
C14 H13 0.9800 . ?
C14 H14 0.9800 . ?
C15 C17 1.527(4) . ?
C15 C16 1.541(4) . ?
C15 H18 1.0000 . ?
C16 H15 0.9800 . ?
C16 H17 0.9800 . ?
C16 H16 0.9800 . ?
C17 H19 0.9800 . ?
C17 H20 0.9800 . ?
C17 H21 0.9800 . ?
C18 H25 0.9800 . ?
C18 H24 0.9800 . ?
C18 H23 0.9800 . ?
C19 C20 1.380(4) . ?
C19 H33 0.9500 . ?
C20 C21 1.391(4) . ?
C20 H32 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C23 1.512(4) . ?
C22 H28 0.9500 . ?
C23 H30 0.9800 . ?
C23 H31 0.9800 . ?
C23 H29 0.9800 . ?
C24 C26 1.525(4) . ?
C24 C25 1.534(4) . ?
C24 H34 1.0000 . ?
C25 H36 0.9800 . ?
C25 H35 0.9800 . ?
C25 H37 0.9800 . ?
C26 H38 0.9800 . ?
C26 H40 0.9800 . ?
C26 H39 0.9800 . ?
C27 C28 1.558(4) . ?
C28 C30 1.519(5) . ?
C28 C31 1.522(5) . ?
C28 C29 1.539(5) . ?
C29 H43 0.9800 . ?
C29 H42 0.9800 . ?
C29 H41 0.9800 . ?
C30 H44 0.9800 . ?
C30 H46 0.9800 . ?
C30 H45 0.9800 . ?
C31 H49 0.9800 . ?
C31 H48 0.9800 . ?
C31 H47 0.9800 . ?
C32 C33 1.413(4) . ?
C32 C37 1.416(4) . ?
C33 C34 1.356(5) . ?
C33 H53 0.9500 . ?
C34 C35 1.400(5) . ?
C34 H52 0.9500 . ?
C35 C36 1.366(4) . ?
C35 H51 0.9500 . ?
C36 H50 0.9500 . ?
C37 C41 1.411(4) . ?
C38 C39 1.373(4) . ?
C38 H57 0.9500 . ?
C39 C40 1.400(5) . ?
C39 H56 0.9500 . ?
C40 C41 1.366(5) . ?
C40 H55 0.9500 . ?
C41 H54 0.9500 . ?

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
C27 Ti1 N2 91.60(11) . . ?
C27 Ti1 N1 100.51(10) . . ?
N2 Ti1 N1 167.81(9) . . ?
C27 Ti1 N3 165.17(11) . . ?
N2 Ti1 N3 73.75(9) . . ?
N1 Ti1 N3 94.09(9) . . ?
C27 Ti1 P2 92.19(9) . . ?
N2 Ti1 P2 103.33(7) . . ?
N1 Ti1 P2 75.01(6) . . ?
N3 Ti1 P2 89.02(7) . . ?
C27 Ti1 P1 95.63(8) . . ?
N2 Ti1 P1 105.41(7) . . ?
N1 Ti1 P1 75.03(6) . . ?
N3 Ti1 P1 90.64(7) . . ?
P2 Ti1 P1 149.94(3) . . ?
C4 P1 C24 107.62(13) . . ?
C4 P1 C1 103.45(13) . . ?
C24 P1 C1 104.39(14) . . ?
C4 P1 Ti1 97.73(9) . . ?
C24 P1 Ti1 122.97(10) . . ?
C1 P1 Ti1 118.29(10) . . ?
C11 P2 C12 101.67(13) . . ?
C11 P2 C15 107.41(14) . . ?
C12 P2 C15 104.64(15) . . ?
C11 P2 Ti1 95.90(9) . . ?
C12 P2 Ti1 126.33(12) . . ?
C15 P2 Ti1 117.63(10) . . ?
C6 N1 C5 118.0(2) . . ?
C6 N1 Ti1 119.09(17) . . ?
C5 N1 Ti1 122.69(18) . . ?
C36 N2 C32 115.3(3) . . ?
C36 N2 Ti1 125.1(2) . . ?
C32 N2 Ti1 119.51(19) . . ?
C38 N3 C37 115.9(3) . . ?
C38 N3 Ti1 126.3(2) . . ?
C37 N3 Ti1 117.7(2) . . ?
C2 C1 C3 110.3(3) . . ?
C2 C1 P1 109.9(2) . . ?
C3 C1 P1 114.0(2) . . ?
C2 C1 H7 107.4 . . ?
C3 C1 H7 107.4 . . ?
P1 C1 H7 107.4 . . ?
C1 C2 H3 109.5 . . ?
C1 C2 H1 109.5 . . ?
H3 C2 H1 109.5 . . ?
C1 C2 H2 109.5 . . ?
H3 C2 H2 109.5 . . ?
H1 C2 H2 109.5 . . ?
C1 C3 H4 109.5 . . ?
C1 C3 H6 109.5 . . ?
H4 C3 H6 109.5 . . ?
C1 C3 H5 109.5 . . ?
H4 C3 H5 109.5 . . ?
H6 C3 H5 109.5 . . ?
C22 C4 C5 120.2(3) . . ?
C22 C4 P1 125.0(2) . . ?
C5 C4 P1 114.8(2) . . ?
C4 C5 C19 116.9(2) . . ?
C4 C5 N1 119.5(2) . . ?
C19 C5 N1 123.4(3) . . ?
C7 C6 N1 123.6(3) . . ?
C7 C6 C11 116.7(3) . . ?
N1 C6 C11 119.6(2) . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H27 119.2 . . ?
C6 C7 H27 119.2 . . ?
C7 C8 C9 122.3(3) . . ?
C7 C8 H26 118.8 . . ?
C9 C8 H26 118.8 . . ?
C10 C9 C8 116.3(3) . . ?
C10 C9 C18 122.2(3) . . ?
C8 C9 C18 121.5(3) . . ?
C9 C10 C11 123.2(3) . . ?
C9 C10 H22 118.4 . . ?
C11 C10 H22 118.4 . . ?
C10 C11 C6 119.9(3) . . ?
C10 C11 P2 125.8(2) . . ?
C6 C11 P2 114.3(2) . . ?
C14 C12 C13 112.7(3) . . ?
C14 C12 P2 113.7(2) . . ?
C13 C12 P2 111.8(2) . . ?
C14 C12 H8 106.0 . . ?
C13 C12 H8 106.0 . . ?
P2 C12 H8 106.0 . . ?
C12 C13 H10 109.5 . . ?
C12 C13 H9 109.5 . . ?
H10 C13 H9 109.5 . . ?
C12 C13 H11 109.5 . . ?
H10 C13 H11 109.5 . . ?
H9 C13 H11 109.5 . . ?
C12 C14 H12 109.5 . . ?
C12 C14 H13 109.5 . . ?
H12 C14 H13 109.5 . . ?
C12 C14 H14 109.5 . . ?
H12 C14 H14 109.5 . . ?
H13 C14 H14 109.5 . . ?
C17 C15 C16 109.0(3) . . ?
C17 C15 P2 117.5(2) . . ?
C16 C15 P2 109.8(2) . . ?
C17 C15 H18 106.6 . . ?
C16 C15 H18 106.6 . . ?
P2 C15 H18 106.6 . . ?
C15 C16 H15 109.5 . . ?
C15 C16 H17 109.5 . . ?
H15 C16 H17 109.5 . . ?
C15 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
H17 C16 H16 109.5 . . ?
C15 C17 H19 109.5 . . ?
C15 C17 H20 109.5 . . ?
H19 C17 H20 109.5 . . ?
C15 C17 H21 109.5 . . ?
H19 C17 H21 109.5 . . ?
H20 C17 H21 109.5 . . ?
C9 C18 H25 109.5 . . ?
C9 C18 H24 109.5 . . ?
H25 C18 H24 109.5 . . ?
C9 C18 H23 109.5 . . ?
H25 C18 H23 109.5 . . ?
H24 C18 H23 109.5 . . ?
C20 C19 C5 121.4(3) . . ?
C20 C19 H33 119.3 . . ?
C5 C19 H33 119.3 . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H32 119.0 . . ?
C21 C20 H32 119.0 . . ?
C22 C21 C20 116.9(3) . . ?
C22 C21 C23 121.8(3) . . ?
C20 C21 C23 121.3(3) . . ?
C21 C22 C4 122.5(3) . . ?
C21 C22 H28 118.8 . . ?
C4 C22 H28 118.8 . . ?
C21 C23 H30 109.5 . . ?
C21 C23 H31 109.5 . . ?
H30 C23 H31 109.5 . . ?
C21 C23 H29 109.5 . . ?
H30 C23 H29 109.5 . . ?
H31 C23 H29 109.5 . . ?
C26 C24 C25 110.3(3) . . ?
C26 C24 P1 108.6(2) . . ?
C25 C24 P1 111.2(2) . . ?
C26 C24 H34 108.9 . . ?
C25 C24 H34 108.9 . . ?
P1 C24 H34 108.9 . . ?
C24 C25 H36 109.5 . . ?
C24 C25 H35 109.5 . . ?
H36 C25 H35 109.5 . . ?
C24 C25 H37 109.5 . . ?
H36 C25 H37 109.5 . . ?
H35 C25 H37 109.5 . . ?
C24 C26 H38 109.5 . . ?
C24 C26 H40 109.5 . . ?
H38 C26 H40 109.5 . . ?
C24 C26 H39 109.5 . . ?
H38 C26 H39 109.5 . . ?
H40 C26 H39 109.5 . . ?
C28 C27 Ti1 168.5(2) . . ?
C30 C28 C31 106.8(3) . . ?
C30 C28 C29 109.5(4) . . ?
C31 C28 C29 107.5(3) . . ?
C30 C28 C27 109.7(3) . . ?
C31 C28 C27 111.3(3) . . ?
C29 C28 C27 111.8(3) . . ?
C28 C29 H43 109.5 . . ?
C28 C29 H42 109.5 . . ?
H43 C29 H42 109.5 . . ?
C28 C29 H41 109.5 . . ?
H43 C29 H41 109.5 . . ?
H42 C29 H41 109.5 . . ?
C28 C30 H44 109.5 . . ?
C28 C30 H46 109.5 . . ?
H44 C30 H46 109.5 . . ?
C28 C30 H45 109.5 . . ?
H44 C30 H45 109.5 . . ?
H46 C30 H45 109.5 . . ?
C28 C31 H49 109.5 . . ?
C28 C31 H48 109.5 . . ?
H49 C31 H48 109.5 . . ?
C28 C31 H47 109.5 . . ?
H49 C31 H47 109.5 . . ?
H48 C31 H47 109.5 . . ?
N2 C32 C33 121.4(3) . . ?
N2 C32 C37 113.9(3) . . ?
C33 C32 C37 124.7(3) . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H53 119.6 . . ?
C32 C33 H53 119.6 . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 H52 120.8 . . ?
C35 C34 H52 120.8 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H51 120.1 . . ?
C34 C35 H51 120.1 . . ?
C35 C36 N2 124.1(3) . . ?
C35 C36 H50 118.0 . . ?
N2 C36 H50 118.0 . . ?
N3 C37 C41 120.7(3) . . ?
N3 C37 C32 114.3(3) . . ?
C41 C37 C32 124.9(3) . . ?
N3 C38 C39 124.9(3) . . ?
N3 C38 H57 117.5 . . ?
C39 C38 H57 117.5 . . ?
C38 C39 C40 118.8(3) . . ?
C38 C39 H56 120.6 . . ?
C40 C39 H56 120.6 . . ?
C41 C40 C39 118.9(3) . . ?
C41 C40 H55 120.6 . . ?
C39 C40 H55 120.6 . . ?
C40 C41 C37 120.8(3) . . ?
C40 C41 H54 119.6 . . ?
C37 C41 H54 119.6 . . ?

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
C27 Ti1 P1 C4 123.30(12) . . . . ?
N2 Ti1 P1 C4 -143.47(11) . . . . ?
N1 Ti1 P1 C4 23.90(11) . . . . ?
N3 Ti1 P1 C4 -70.16(11) . . . . ?
P2 Ti1 P1 C4 18.98(11) . . . . ?
C27 Ti1 P1 C24 -119.83(14) . . . . ?
N2 Ti1 P1 C24 -26.60(13) . . . . ?
N1 Ti1 P1 C24 140.78(13) . . . . ?
N3 Ti1 P1 C24 46.71(13) . . . . ?
P2 Ti1 P1 C24 135.86(12) . . . . ?
C27 Ti1 P1 C1 13.44(14) . . . . ?
N2 Ti1 P1 C1 106.67(13) . . . . ?
N1 Ti1 P1 C1 -85.96(13) . . . . ?
N3 Ti1 P1 C1 179.98(13) . . . . ?
P2 Ti1 P1 C1 -90.87(12) . . . . ?
C27 Ti1 P2 C11 -71.49(12) . . . . ?
N2 Ti1 P2 C11 -163.66(11) . . . . ?
N1 Ti1 P2 C11 28.80(11) . . . . ?
N3 Ti1 P2 C11 123.30(11) . . . . ?
P1 Ti1 P2 C11 33.72(11) . . . . ?
C27 Ti1 P2 C12 179.34(15) . . . . ?
N2 Ti1 P2 C12 87.17(14) . . . . ?
N1 Ti1 P2 C12 -80.37(14) . . . . ?
N3 Ti1 P2 C12 14.13(14) . . . . ?
P1 Ti1 P2 C12 -75.46(14) . . . . ?
C27 Ti1 P2 C15 41.69(14) . . . . ?
N2 Ti1 P2 C15 -50.48(14) . . . . ?
N1 Ti1 P2 C15 141.98(13) . . . . ?
N3 Ti1 P2 C15 -123.52(13) . . . . ?
P1 Ti1 P2 C15 146.90(12) . . . . ?
C27 Ti1 N1 C6 52.2(2) . . . . ?
N2 Ti1 N1 C6 -121.0(4) . . . . ?
N3 Ti1 N1 C6 -125.17(19) . . . . ?
P2 Ti1 N1 C6 -37.28(17) . . . . ?
P1 Ti1 N1 C6 145.26(19) . . . . ?
C27 Ti1 N1 C5 -122.2(2) . . . . ?
N2 Ti1 N1 C5 64.5(5) . . . . ?
N3 Ti1 N1 C5 60.4(2) . . . . ?
P2 Ti1 N1 C5 148.3(2) . . . . ?
P1 Ti1 N1 C5 -29.16(18) . . . . ?
C27 Ti1 N2 C36 6.9(2) . . . . ?
N1 Ti1 N2 C36 -179.8(4) . . . . ?
N3 Ti1 N2 C36 -175.5(2) . . . . ?
P2 Ti1 N2 C36 99.5(2) . . . . ?
P1 Ti1 N2 C36 -89.4(2) . . . . ?
C27 Ti1 N2 C32 -169.5(2) . . . . ?
N1 Ti1 N2 C32 3.9(5) . . . . ?
N3 Ti1 N2 C32 8.2(2) . . . . ?
P2 Ti1 N2 C32 -76.8(2) . . . . ?
P1 Ti1 N2 C32 94.2(2) . . . . ?
C27 Ti1 N3 C38 -175.5(4) . . . . ?
N2 Ti1 N3 C38 175.2(3) . . . . ?
N1 Ti1 N3 C38 -5.7(2) . . . . ?
P2 Ti1 N3 C38 -80.6(2) . . . . ?
P1 Ti1 N3 C38 69.3(2) . . . . ?
C27 Ti1 N3 C37 2.2(5) . . . . ?
N2 Ti1 N3 C37 -7.10(19) . . . . ?
N1 Ti1 N3 C37 172.0(2) . . . . ?
P2 Ti1 N3 C37 97.09(19) . . . . ?
P1 Ti1 N3 C37 -112.98(19) . . . . ?
C4 P1 C1 C2 -48.5(2) . . . . ?
C24 P1 C1 C2 -161.0(2) . . . . ?
Ti1 P1 C1 C2 58.1(2) . . . . ?
C4 P1 C1 C3 76.0(2) . . . . ?
C24 P1 C1 C3 -36.5(3) . . . . ?
Ti1 P1 C1 C3 -177.43(19) . . . . ?
C24 P1 C4 C22 31.2(3) . . . . ?
C1 P1 C4 C22 -79.0(3) . . . . ?
Ti1 P1 C4 C22 159.4(2) . . . . ?
C24 P1 C4 C5 -150.9(2) . . . . ?
C1 P1 C4 C5 99.0(2) . . . . ?
Ti1 P1 C4 C5 -22.6(2) . . . . ?
C22 C4 C5 C19 -0.6(4) . . . . ?
P1 C4 C5 C19 -178.6(2) . . . . ?
C22 C4 C5 N1 -176.8(2) . . . . ?
P1 C4 C5 N1 5.1(3) . . . . ?
C6 N1 C5 C4 -150.7(2) . . . . ?
Ti1 N1 C5 C4 23.8(3) . . . . ?
C6 N1 C5 C19 33.3(4) . . . . ?
Ti1 N1 C5 C19 -152.2(2) . . . . ?
C5 N1 C6 C7 32.0(4) . . . . ?
Ti1 N1 C6 C7 -142.7(2) . . . . ?
C5 N1 C6 C11 -151.6(2) . . . . ?
Ti1 N1 C6 C11 33.7(3) . . . . ?
N1 C6 C7 C8 179.8(3) . . . . ?
C11 C6 C7 C8 3.3(4) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
C7 C8 C9 C18 -179.9(3) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C18 C9 C10 C11 179.3(3) . . . . ?
C9 C10 C11 C6 1.9(4) . . . . ?
C9 C10 C11 P2 -179.4(2) . . . . ?
C7 C6 C11 C10 -3.8(4) . . . . ?
N1 C6 C11 C10 179.5(2) . . . . ?
C7 C6 C11 P2 177.3(2) . . . . ?
N1 C6 C11 P2 0.7(3) . . . . ?
C12 P2 C11 C10 -74.1(3) . . . . ?
C15 P2 C11 C10 35.5(3) . . . . ?
Ti1 P2 C11 C10 156.9(2) . . . . ?
C12 P2 C11 C6 104.7(2) . . . . ?
C15 P2 C11 C6 -145.7(2) . . . . ?
Ti1 P2 C11 C6 -24.3(2) . . . . ?
C11 P2 C12 C14 -45.0(3) . . . . ?
C15 P2 C12 C14 -156.7(3) . . . . ?
Ti1 P2 C12 C14 61.4(3) . . . . ?
C11 P2 C12 C13 -174.0(2) . . . . ?
C15 P2 C12 C13 74.3(3) . . . . ?
Ti1 P2 C12 C13 -67.6(3) . . . . ?
C11 P2 C15 C17 -81.2(3) . . . . ?
C12 P2 C15 C17 26.3(3) . . . . ?
Ti1 P2 C15 C17 172.2(2) . . . . ?
C11 P2 C15 C16 153.5(2) . . . . ?
C12 P2 C15 C16 -99.0(3) . . . . ?
Ti1 P2 C15 C16 46.9(3) . . . . ?
C4 C5 C19 C20 1.4(4) . . . . ?
N1 C5 C19 C20 177.5(3) . . . . ?
C5 C19 C20 C21 -0.9(4) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C19 C20 C21 C23 179.1(3) . . . . ?
C20 C21 C22 C4 1.3(4) . . . . ?
C23 C21 C22 C4 -178.3(3) . . . . ?
C5 C4 C22 C21 -0.8(4) . . . . ?
P1 C4 C22 C21 177.0(2) . . . . ?
C4 P1 C24 C26 -174.5(2) . . . . ?
C1 P1 C24 C26 -65.0(2) . . . . ?
Ti1 P1 C24 C26 73.5(2) . . . . ?
C4 P1 C24 C25 64.0(2) . . . . ?
C1 P1 C24 C25 173.4(2) . . . . ?
Ti1 P1 C24 C25 -48.0(2) . . . . ?
N2 Ti1 C27 C28 77.9(12) . . . . ?
N1 Ti1 C27 C28 -100.7(12) . . . . ?
N3 Ti1 C27 C28 69.0(14) . . . . ?
P2 Ti1 C27 C28 -25.5(12) . . . . ?
P1 Ti1 C27 C28 -176.4(12) . . . . ?
Ti1 C27 C28 C30 48.2(13) . . . . ?
Ti1 C27 C28 C31 166.2(11) . . . . ?
Ti1 C27 C28 C29 -73.5(13) . . . . ?
C36 N2 C32 C33 -5.4(4) . . . . ?
Ti1 N2 C32 C33 171.3(2) . . . . ?
C36 N2 C32 C37 175.3(3) . . . . ?
Ti1 N2 C32 C37 -8.0(3) . . . . ?
N2 C32 C33 C34 2.8(5) . . . . ?
C37 C32 C33 C34 -178.0(3) . . . . ?
C32 C33 C34 C35 1.8(5) . . . . ?
C33 C34 C35 C36 -3.3(5) . . . . ?
C34 C35 C36 N2 0.3(5) . . . . ?
C32 N2 C36 C35 4.0(4) . . . . ?
Ti1 N2 C36 C35 -172.5(2) . . . . ?
C38 N3 C37 C41 1.7(4) . . . . ?
Ti1 N3 C37 C41 -176.2(2) . . . . ?
C38 N3 C37 C32 -176.7(3) . . . . ?
Ti1 N3 C37 C32 5.4(3) . . . . ?
N2 C32 C37 N3 1.5(4) . . . . ?
C33 C32 C37 N3 -177.7(3) . . . . ?
N2 C32 C37 C41 -176.8(3) . . . . ?
C33 C32 C37 C41 3.9(5) . . . . ?
C37 N3 C38 C39 -1.8(4) . . . . ?
Ti1 N3 C38 C39 175.9(2) . . . . ?
N3 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C39 C40 C41 C37 -0.9(5) . . . . ?
N3 C37 C41 C40 -0.4(5) . . . . ?
C32 C37 C41 C40 177.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 987074'
