# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_UP9189
_database_code_depnum_ccdc_archive 'CCDC 1527584'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_date             2016-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3353 for OlexSys, GUI svn.r5261)
;
_chemical_formula_moiety         'C29 H46 F3 N O3 P2 S Ti, C5 H12'
_chemical_formula_sum            'C34 H58 F3 N O3 P2 S Ti'
_chemical_formula_weight         727.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   15.1311(10)
_cell_length_b                   18.4016(12)
_cell_length_c                   15.2549(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.107(4)
_cell_angle_gamma                90
_cell_volume                     3962.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       rod
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            99023
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         1.625
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6123
_reflns_number_total             9150
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9150
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²+3.3756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1584
_refine_special_details          ?

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.52963(4) 0.54386(3) 0.24603(3) 0.01752(13) Uani 1 1 d . . . . .
S1 S 0.41827(5) 0.70987(4) 0.17064(5) 0.02359(18) Uani 1 1 d . . . . .
P1 P 0.46717(6) 0.42306(4) 0.28621(5) 0.02171(18) Uani 1 1 d . . . . .
P2 P 0.69019(5) 0.61151(4) 0.27602(5) 0.01821(17) Uani 1 1 d . . . . .
F1 F 0.45263(18) 0.76522(15) 0.33802(16) 0.0621(7) Uani 1 1 d . . . . .
F2 F 0.34034(19) 0.68697(17) 0.29574(19) 0.0697(8) Uani 1 1 d . . . . .
F3 F 0.31765(19) 0.79324(15) 0.23381(18) 0.0725(8) Uani 1 1 d . . . . .
O1 O 0.48413(14) 0.65143(11) 0.21620(14) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.46553(17) 0.77098(12) 0.15068(17) 0.0384(6) Uani 1 1 d . . . . .
O3 O 0.33273(15) 0.68623(12) 0.09890(16) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.62051(17) 0.46541(12) 0.23459(16) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.5796(2) 0.39902(15) 0.18814(19) 0.0198(6) Uani 1 1 d . . . . .
C2 C 0.6060(2) 0.36712(16) 0.1184(2) 0.0238(6) Uani 1 1 d . . . . .
H2 H 0.6532 0.3883 0.1012 0.032 Uiso 1 1 calc R . . . .
C3 C 0.5622(2) 0.30383(16) 0.0745(2) 0.0247(7) Uani 1 1 d . . . . .
H3 H 0.5812 0.2831 0.0285 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4910(2) 0.27055(15) 0.0972(2) 0.0262(7) Uani 1 1 d . . . . .
C5 C 0.4632(2) 0.30313(16) 0.1649(2) 0.0267(7) Uani 1 1 d . . . . .
H5 H 0.4156 0.2818 0.1813 0.035 Uiso 1 1 calc R . . . .
C6 C 0.5051(2) 0.36733(15) 0.2090(2) 0.0217(6) Uani 1 1 d . . . . .
C7 C 0.4435(3) 0.20200(17) 0.0476(2) 0.0351(8) Uani 1 1 d . . . . .
H7A H 0.4290 0.1711 0.0913 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.4852 0.1770 0.0230 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.3860 0.2145 -0.0031 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.3414(2) 0.40225(18) 0.2625(2) 0.0294(7) Uani 1 1 d . . . . .
H8 H 0.3372 0.3504 0.2754 0.039 Uiso 1 1 calc R . . . .
C9 C 0.2751(2) 0.4163(2) 0.1613(2) 0.0357(8) Uani 1 1 d . . . . .
H9A H 0.2124 0.4001 0.1534 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.2975 0.3902 0.1189 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.2738 0.4673 0.1481 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.3075(3) 0.4449(2) 0.3309(3) 0.0399(9) Uani 1 1 d . . . . .
H10A H 0.3066 0.4959 0.3171 0.060 Uiso 1 1 calc GR . . . .
H10B H 0.3498 0.4362 0.3941 0.060 Uiso 1 1 calc GR . . . .
H10C H 0.2449 0.4293 0.3242 0.060 Uiso 1 1 calc GR . . . .
C11 C 0.5288(2) 0.38591(17) 0.4066(2) 0.0307(7) Uani 1 1 d . . . . .
H11 H 0.5111 0.4164 0.4503 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6360(3) 0.39055(19) 0.4352(2) 0.0350(8) Uani 1 1 d . . . . .
H12A H 0.6657 0.3741 0.4988 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.6540 0.4400 0.4304 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.6560 0.3605 0.3943 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.4987(3) 0.30742(19) 0.4178(3) 0.0459(10) Uani 1 1 d . . . . .
H13A H 0.5106 0.2766 0.3725 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.4324 0.3065 0.4080 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.5345 0.2903 0.4800 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.7214(2) 0.46747(15) 0.26928(19) 0.0200(6) Uani 1 1 d . . . . .
C15 C 0.7779(2) 0.40497(16) 0.2867(2) 0.0255(7) Uani 1 1 d . . . . .
H15 H 0.7494 0.3595 0.2735 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8758(2) 0.41018(17) 0.3233(2) 0.0292(7) Uani 1 1 d . . . . .
H16 H 0.9115 0.3677 0.3342 0.039 Uiso 1 1 calc R . . . .
C17 C 0.9226(2) 0.47622(18) 0.3442(2) 0.0284(7) Uani 1 1 d . . . . .
C18 C 0.8669(2) 0.53832(17) 0.3276(2) 0.0257(7) Uani 1 1 d . . . . .
H18 H 0.8962 0.5835 0.3409 0.034 Uiso 1 1 calc R . . . .
C19 C 0.7682(2) 0.53483(15) 0.29163(19) 0.0203(6) Uani 1 1 d . . . . .
C20 C 1.0293(2) 0.4806(2) 0.3859(3) 0.0411(9) Uani 1 1 d . . . . .
H20A H 1.0493 0.4862 0.4528 0.062 Uiso 1 1 calc GR . . . .
H20B H 1.0505 0.5216 0.3598 0.062 Uiso 1 1 calc GR . . . .
H20C H 1.0560 0.4369 0.3716 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.6936(2) 0.66212(15) 0.1724(2) 0.0220(6) Uani 1 1 d . . . . .
H21 H 0.6476 0.7018 0.1605 0.029 Uiso 1 1 calc R . . . .
C22 C 0.6606(2) 0.61222(18) 0.0863(2) 0.0304(7) Uani 1 1 d . . . . .
H22A H 0.6599 0.6389 0.0320 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.5980 0.5947 0.0765 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.7032 0.5718 0.0965 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.7897(2) 0.69615(17) 0.1854(2) 0.0303(7) Uani 1 1 d . . . . .
H23A H 0.8362 0.6585 0.1956 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.8081 0.7282 0.2386 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.7851 0.7232 0.1300 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.7480(2) 0.67090(15) 0.3779(2) 0.0227(6) Uani 1 1 d . . . . .
H24 H 0.8104 0.6842 0.3773 0.030 Uiso 1 1 calc R . . . .
C25 C 0.7627(2) 0.63154(17) 0.4705(2) 0.0299(7) Uani 1 1 d . . . . .
H25A H 0.8013 0.6609 0.5221 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.7937 0.5859 0.4712 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.7024 0.6231 0.4763 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.6914(2) 0.74099(16) 0.3710(2) 0.0271(7) Uani 1 1 d . . . . .
H26A H 0.6305 0.7296 0.3736 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.6832 0.7649 0.3126 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.7251 0.7725 0.4224 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.4244(2) 0.52440(16) 0.1131(2) 0.0241(6) Uani 1 1 d . . . . .
H27A H 0.4432 0.5459 0.0652 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.3656 0.5454 0.1110 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.4165 0.4730 0.1027 0.036 Uiso 1 1 calc GR . . . .
C28 C 0.5218(2) 0.56826(17) 0.3800(2) 0.0257(7) Uani 1 1 d . . . . .
H28A H 0.5607 0.5347 0.4260 0.039 Uiso 1 1 calc GR . . . .
H28B H 0.4574 0.5641 0.3764 0.039 Uiso 1 1 calc GR . . . .
H28C H 0.5439 0.6169 0.3978 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.3812(3) 0.7402(2) 0.2657(3) 0.0433(9) Uani 1 1 d . . . . .
C30A C 0.8879(4) 0.4180(3) 0.0661(5) 0.086(3) Uani 0.745(8) 1 d . U P A 1
H30A H 0.8213 0.4088 0.0363 0.129 Uiso 0.745(8) 1 calc R . P A 1
H30B H 0.9198 0.4050 0.0242 0.129 Uiso 0.745(8) 1 calc R . P A 1
H30C H 0.9127 0.3896 0.1225 0.129 Uiso 0.745(8) 1 calc R . P A 1
C31A C 0.9039(3) 0.4988(2) 0.0907(4) 0.067(2) Uani 0.745(8) 1 d G U P A 1
H31A H 0.8702 0.5118 0.1318 0.089 Uiso 0.745(8) 1 calc R . P A 1
H31B H 0.8773 0.5272 0.0336 0.089 Uiso 0.745(8) 1 calc R . P A 1
C32A C 1.0087(3) 0.5188(2) 0.1389(5) 0.079(3) Uani 0.745(8) 1 d G U P A 1
H32A H 1.0423 0.5057 0.0977 0.106 Uiso 0.745(8) 1 calc R . P A 1
H32B H 1.0352 0.4904 0.1959 0.106 Uiso 0.745(8) 1 calc R . P A 1
C33A C 1.0257(3) 0.5996(2) 0.1639(4) 0.077(2) Uani 0.745(8) 1 d G U P A 1
H33A H 0.9994 0.6282 0.1069 0.102 Uiso 0.745(8) 1 calc R . P A 1
H33B H 0.9923 0.6128 0.2052 0.102 Uiso 0.745(8) 1 calc R . P A 1
C34A C 1.1306(4) 0.6188(3) 0.2120(7) 0.113(4) Uani 0.745(8) 1 d G U P A 1
H34A H 1.1368 0.6699 0.2259 0.170 Uiso 0.745(8) 1 calc R . P A 1
H34B H 1.1569 0.5916 0.2693 0.170 Uiso 0.745(8) 1 calc R . P A 1
H34C H 1.1640 0.6070 0.1710 0.170 Uiso 0.745(8) 1 calc R . P A 1
C30B C 0.8364(9) 0.4399(10) 0.0643(12) 0.066(6) Uani 0.255(8) 1 d . U P A 2
H30D H 0.8206 0.3896 0.0505 0.099 Uiso 0.255(8) 1 calc R . P A 2
H30E H 0.8137 0.4559 0.1123 0.099 Uiso 0.255(8) 1 calc R . P A 2
H30F H 0.8075 0.4684 0.0086 0.099 Uiso 0.255(8) 1 calc R . P A 2
C31B C 0.9442(9) 0.4491(6) 0.0988(11) 0.062(5) Uani 0.255(8) 1 d G U P A 2
H31C H 0.9667 0.4317 0.0505 0.082 Uiso 0.255(8) 1 calc R . P A 2
H31D H 0.9729 0.4192 0.1542 0.082 Uiso 0.255(8) 1 calc R . P A 2
C32B C 0.9765(9) 0.5280(6) 0.1227(11) 0.055(5) Uani 0.255(8) 1 d G U P A 2
H32C H 0.9476 0.5577 0.0673 0.073 Uiso 0.255(8) 1 calc R . P A 2
H32D H 0.9538 0.5453 0.1709 0.073 Uiso 0.255(8) 1 calc R . P A 2
C33B C 1.0842(9) 0.5380(8) 0.1574(14) 0.099(7) Uani 0.255(8) 1 d G U P A 2
H33C H 1.1133 0.5083 0.2129 0.131 Uiso 0.255(8) 1 calc R . P A 2
H33D H 1.1070 0.5208 0.1092 0.131 Uiso 0.255(8) 1 calc R . P A 2
C34B C 1.1155(14) 0.6169(9) 0.1810(19) 0.121(11) Uani 0.255(8) 1 d G U P A 2
H34D H 1.1834 0.6198 0.2022 0.182 Uiso 0.255(8) 1 calc R . P A 2
H34E H 1.0883 0.6465 0.1260 0.182 Uiso 0.255(8) 1 calc R . P A 2
H34F H 1.0945 0.6340 0.2297 0.182 Uiso 0.255(8) 1 calc R . P A 2


_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 P1 2.5745(9) . ?
Ti1 P2 2.6192(9) . ?
Ti1 O1 2.091(2) . ?
Ti1 N1 2.044(2) . ?
Ti1 C27 2.109(3) . ?
Ti1 C28 2.137(3) . ?
S1 O1 1.461(2) . ?
S1 O2 1.423(2) . ?
S1 O3 1.429(2) . ?
S1 C29 1.820(4) . ?
P1 C6 1.804(3) . ?
P1 C8 1.844(3) . ?
P1 C11 1.864(3) . ?
P2 C19 1.799(3) . ?
P2 C21 1.851(3) . ?
P2 C24 1.843(3) . ?
F1 C29 1.319(5) . ?
F2 C29 1.325(5) . ?
F3 C29 1.334(4) . ?
N1 C1 1.436(4) . ?
N1 C14 1.425(4) . ?
C1 C2 1.394(4) . ?
C1 C6 1.404(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.387(5) . ?
C4 C5 1.386(4) . ?
C4 C7 1.513(4) . ?
C5 C6 1.394(4) . ?
C8 C9 1.531(5) . ?
C8 C10 1.534(5) . ?
C11 C12 1.523(5) . ?
C11 C13 1.542(5) . ?
C14 C15 1.400(4) . ?
C14 C19 1.407(4) . ?
C15 C16 1.386(5) . ?
C16 C17 1.384(5) . ?
C17 C18 1.388(4) . ?
C17 C20 1.510(5) . ?
C18 C19 1.395(4) . ?
C21 C22 1.532(4) . ?
C21 C23 1.529(4) . ?
C24 C25 1.530(4) . ?
C24 C26 1.530(4) . ?
C30A C31A 1.5313 . ?
C31A C32A 1.5331 . ?
C32A C33A 1.5332 . ?
C33A C34A 1.5311 . ?
C30B C31B 1.5312 . ?
C31B C32B 1.5331 . ?
C32B C33B 1.5331 . ?
C33B C34B 1.5311 . ?

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
P1 Ti1 P2 139.97(3) . . ?
O1 Ti1 P1 138.48(6) . . ?
O1 Ti1 P2 78.47(6) . . ?
O1 Ti1 C27 82.89(10) . . ?
O1 Ti1 C28 83.22(10) . . ?
N1 Ti1 P1 74.13(7) . . ?
N1 Ti1 P2 74.96(7) . . ?
N1 Ti1 O1 145.97(9) . . ?
N1 Ti1 C27 95.53(11) . . ?
N1 Ti1 C28 120.04(11) . . ?
C27 Ti1 P1 82.38(8) . . ?
C27 Ti1 P2 125.48(9) . . ?
C27 Ti1 C28 132.25(12) . . ?
C28 Ti1 P1 78.59(9) . . ?
C28 Ti1 P2 95.75(9) . . ?
O1 S1 C29 101.50(15) . . ?
O2 S1 O1 111.98(14) . . ?
O2 S1 O3 117.58(15) . . ?
O2 S1 C29 104.55(18) . . ?
O3 S1 O1 114.51(13) . . ?
O3 S1 C29 104.44(17) . . ?
C6 P1 Ti1 96.03(9) . . ?
C6 P1 C8 107.58(15) . . ?
C6 P1 C11 105.71(14) . . ?
C8 P1 Ti1 125.02(11) . . ?
C8 P1 C11 103.39(15) . . ?
C11 P1 Ti1 117.06(11) . . ?
C19 P2 Ti1 99.97(10) . . ?
C19 P2 C21 106.80(13) . . ?
C19 P2 C24 105.32(13) . . ?
C21 P2 Ti1 113.54(10) . . ?
C24 P2 Ti1 123.89(10) . . ?
C24 P2 C21 105.73(13) . . ?
S1 O1 Ti1 156.21(14) . . ?
C1 N1 Ti1 117.33(18) . . ?
C14 N1 Ti1 127.83(18) . . ?
C14 N1 C1 114.8(2) . . ?
C2 C1 N1 122.9(3) . . ?
C2 C1 C6 118.2(3) . . ?
C6 C1 N1 118.7(2) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 122.0(3) . . ?
C3 C4 C7 121.0(3) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C7 121.1(3) . . ?
C4 C5 C6 121.3(3) . . ?
C1 C6 P1 112.5(2) . . ?
C5 C6 P1 126.9(2) . . ?
C5 C6 C1 120.4(3) . . ?
C9 C8 P1 114.7(2) . . ?
C9 C8 C10 110.0(3) . . ?
C10 C8 P1 109.6(2) . . ?
C12 C11 P1 111.4(2) . . ?
C12 C11 C13 110.3(3) . . ?
C13 C11 P1 113.0(2) . . ?
C15 C14 N1 123.2(3) . . ?
C15 C14 C19 117.3(3) . . ?
C19 C14 N1 119.4(2) . . ?
C16 C15 C14 120.7(3) . . ?
C17 C16 C15 122.5(3) . . ?
C16 C17 C18 117.0(3) . . ?
C16 C17 C20 121.6(3) . . ?
C18 C17 C20 121.3(3) . . ?
C17 C18 C19 121.8(3) . . ?
C14 C19 P2 114.2(2) . . ?
C18 C19 P2 125.0(2) . . ?
C18 C19 C14 120.6(3) . . ?
C22 C21 P2 109.3(2) . . ?
C23 C21 P2 114.4(2) . . ?
C23 C21 C22 111.0(3) . . ?
C25 C24 P2 111.4(2) . . ?
C26 C24 P2 111.0(2) . . ?
C26 C24 C25 110.8(3) . . ?
F1 C29 S1 112.3(3) . . ?
F1 C29 F2 108.2(3) . . ?
F1 C29 F3 108.4(3) . . ?
F2 C29 S1 111.4(3) . . ?
F2 C29 F3 107.6(3) . . ?
F3 C29 S1 108.8(3) . . ?
C30A C31A C32A 113.3 . . ?
C31A C32A C33A 113.8 . . ?
C34A C33A C32A 113.3 . . ?
C30B C31B C32B 113.3 . . ?
C33B C32B C31B 113.8 . . ?
C34B C33B C32B 113.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 P1 C6 C1 22.9(2) . . . . ?
Ti1 P1 C6 C5 -151.1(3) . . . . ?
Ti1 P1 C8 C9 51.6(3) . . . . ?
Ti1 P1 C8 C10 -72.6(3) . . . . ?
Ti1 P1 C11 C12 -44.6(3) . . . . ?
Ti1 P1 C11 C13 -169.4(2) . . . . ?
Ti1 P2 C19 C14 9.5(2) . . . . ?
Ti1 P2 C19 C18 -166.9(2) . . . . ?
Ti1 P2 C21 C22 -49.5(2) . . . . ?
Ti1 P2 C21 C23 -174.58(18) . . . . ?
Ti1 P2 C24 C25 54.5(2) . . . . ?
Ti1 P2 C24 C26 -69.5(2) . . . . ?
Ti1 N1 C1 C2 132.1(2) . . . . ?
Ti1 N1 C1 C6 -43.4(3) . . . . ?
Ti1 N1 C14 C15 157.7(2) . . . . ?
Ti1 N1 C14 C19 -19.3(4) . . . . ?
O1 S1 C29 F1 61.7(3) . . . . ?
O1 S1 C29 F2 -59.9(3) . . . . ?
O1 S1 C29 F3 -178.3(3) . . . . ?
O2 S1 O1 Ti1 -143.5(3) . . . . ?
O2 S1 C29 F1 -54.8(3) . . . . ?
O2 S1 C29 F2 -176.4(2) . . . . ?
O2 S1 C29 F3 65.1(3) . . . . ?
O3 S1 O1 Ti1 -6.4(4) . . . . ?
O3 S1 C29 F1 -178.9(3) . . . . ?
O3 S1 C29 F2 59.5(3) . . . . ?
O3 S1 C29 F3 -59.0(3) . . . . ?
N1 C1 C2 C3 -178.4(3) . . . . ?
N1 C1 C6 P1 5.2(3) . . . . ?
N1 C1 C6 C5 179.6(3) . . . . ?
N1 C14 C15 C16 -177.9(3) . . . . ?
N1 C14 C19 P2 2.0(3) . . . . ?
N1 C14 C19 C18 178.6(3) . . . . ?
C1 N1 C14 C15 -20.8(4) . . . . ?
C1 N1 C14 C19 162.2(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C1 C6 P1 -170.5(2) . . . . ?
C2 C1 C6 C5 3.9(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 C7 179.3(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 P1 171.0(2) . . . . ?
C4 C5 C6 C1 -2.5(5) . . . . ?
C6 P1 C8 C9 -59.3(3) . . . . ?
C6 P1 C8 C10 176.5(2) . . . . ?
C6 P1 C11 C12 60.9(3) . . . . ?
C6 P1 C11 C13 -63.9(3) . . . . ?
C6 C1 C2 C3 -3.0(4) . . . . ?
C7 C4 C5 C6 -178.3(3) . . . . ?
C8 P1 C6 C1 152.6(2) . . . . ?
C8 P1 C6 C5 -21.4(3) . . . . ?
C8 P1 C11 C12 173.8(2) . . . . ?
C8 P1 C11 C13 49.0(3) . . . . ?
C11 P1 C6 C1 -97.4(2) . . . . ?
C11 P1 C6 C5 88.6(3) . . . . ?
C11 P1 C8 C9 -170.9(2) . . . . ?
C11 P1 C8 C10 64.9(3) . . . . ?
C14 N1 C1 C2 -49.3(4) . . . . ?
C14 N1 C1 C6 135.3(3) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C14 C19 P2 -175.2(2) . . . . ?
C15 C14 C19 C18 1.4(4) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C15 C16 C17 C20 178.7(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 P2 175.2(2) . . . . ?
C17 C18 C19 C14 -1.0(5) . . . . ?
C19 P2 C21 C22 59.7(2) . . . . ?
C19 P2 C21 C23 -65.4(2) . . . . ?
C19 P2 C24 C25 -59.1(2) . . . . ?
C19 P2 C24 C26 176.9(2) . . . . ?
C19 C14 C15 C16 -0.8(4) . . . . ?
C20 C17 C18 C19 -178.2(3) . . . . ?
C21 P2 C19 C14 -109.0(2) . . . . ?
C21 P2 C19 C18 74.6(3) . . . . ?
C21 P2 C24 C25 -172.0(2) . . . . ?
C21 P2 C24 C26 64.0(2) . . . . ?
C24 P2 C19 C14 138.9(2) . . . . ?
C24 P2 C19 C18 -37.5(3) . . . . ?
C24 P2 C21 C22 171.5(2) . . . . ?
C24 P2 C21 C23 46.4(2) . . . . ?
C29 S1 O1 Ti1 105.5(4) . . . . ?
C30A C31A C32A C33A 180.0 . . . . ?
C31A C32A C33A C34A 180.0 . . . . ?
C30B C31B C32B C33B 180.0 . . . . ?
C31B C32B C33B C34B -180.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UP9263
_database_code_depnum_ccdc_archive 'CCDC 1527585'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_date             2016-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3368 for OlexSys, GUI svn.r5269)
;
_chemical_formula_moiety         'C37 H64 N2 O P2 Ti, 0.5(C5 H12)'
_chemical_formula_sum            'C39.50 H70 N2 O P2 Ti'
_chemical_formula_weight         698.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.965(8)
_cell_length_b                   12.501(9)
_cell_length_c                   16.775(11)
_cell_angle_alpha                69.62(2)
_cell_angle_beta                 86.44(3)
_cell_angle_gamma                64.68(3)
_cell_volume                     2115(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.526
_cell_measurement_theta_min      3.053
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       prism
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                7635
_reflns_number_total             9762
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         9762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+2.8484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1174
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_refine_special_details          
;The data were corrected for the presence of disordered solvent using the
program SQUEEZE., SQUEEZE
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.15305(3) 0.67644(3) 0.28860(2) 0.01134(9) Uani 1 1 d . . . . .
P1 P 0.20476(5) 0.85363(5) 0.17673(3) 0.01233(11) Uani 1 1 d . . . . .
P2 P 0.43260(6) 0.39231(5) 0.21919(4) 0.02030(13) Uani 1 1 d . . . . .
N1 N 0.34250(15) 0.60227(15) 0.29600(11) 0.0123(3) Uani 1 1 d . . . . .
O1 O 0.07782(13) 0.74808(13) 0.36261(9) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.01537(15) 0.81007(16) 0.41923(11) 0.0135(3) Uani 1 1 d . . . . .
C1 C 0.36766(18) 0.7903(2) 0.20834(13) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.41923(18) 0.66422(19) 0.26797(12) 0.0123(4) Uani 1 1 d . . . . .
C3 C 0.54602(19) 0.6088(2) 0.29498(13) 0.0150(4) Uani 1 1 d . . . . .
H3 H 0.5829 0.5268 0.3348 0.018 Uiso 1 1 calc R . . . .
C4 C 0.61761(19) 0.6739(2) 0.26340(14) 0.0187(4) Uani 1 1 d . . . . .
H4 H 0.7019 0.6336 0.2821 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5679(2) 0.7976(2) 0.20454(15) 0.0234(5) Uani 1 1 d . . . . .
C6 C 0.4422(2) 0.8540(2) 0.17877(15) 0.0222(5) Uani 1 1 d . . . . .
H6 H 0.4059 0.9371 0.1404 0.027 Uiso 1 1 calc R . . . .
C7 C 0.6472(2) 0.8666(3) 0.1694(2) 0.0437(8) Uani 1 1 d . . . . .
H7A H 0.6129 0.9260 0.1127 0.066 Uiso 1 1 calc GR . . . .
H7B H 0.7301 0.8067 0.1676 0.066 Uiso 1 1 calc GR . . . .
H7C H 0.6493 0.9110 0.2054 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.1353(2) 1.01729(19) 0.17617(14) 0.0168(4) Uani 1 1 d . . . . .
H8 H 0.1824 1.0613 0.1416 0.020 Uiso 1 1 calc R . . . .
C9 C 0.0004(2) 1.0883(2) 0.13666(15) 0.0232(5) Uani 1 1 d . . . . .
H9A H -0.0459 1.0432 0.1677 0.035 Uiso 1 1 calc GR . . . .
H9B H -0.0025 1.0945 0.0781 0.035 Uiso 1 1 calc GR . . . .
H9C H -0.0352 1.1717 0.1393 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.1442(2) 1.0151(2) 0.26728(14) 0.0226(5) Uani 1 1 d . . . . .
H10A H 0.1129 1.1003 0.2663 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.2294 0.9687 0.2913 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.0958 0.9750 0.3015 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.1914(2) 0.8704(2) 0.06327(13) 0.0176(4) Uani 1 1 d . . . . .
H11 H 0.1040 0.8958 0.0469 0.021 Uiso 1 1 calc R . . . .
C12 C 0.2281(2) 0.9694(2) 0.00050(15) 0.0266(5) Uani 1 1 d . . . . .
H12A H 0.3143 0.9459 0.0136 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.1783 1.0505 0.0052 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.2148 0.9742 -0.0567 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.2670(2) 0.7418(2) 0.05482(15) 0.0263(5) Uani 1 1 d . . . . .
H13A H 0.2494 0.7469 -0.0018 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.2453 0.6797 0.0958 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.3540 0.7177 0.0651 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.44339(19) 0.36828(19) 0.33401(13) 0.0154(4) Uani 1 1 d . . . . .
C15 C 0.40074(18) 0.47559(19) 0.35785(13) 0.0132(4) Uani 1 1 d . . . . .
C16 C 0.40915(18) 0.45944(19) 0.44396(13) 0.0149(4) Uani 1 1 d . . . . .
H16 H 0.3847 0.5302 0.4594 0.018 Uiso 1 1 calc R . . . .
C17 C 0.45320(19) 0.3401(2) 0.50738(14) 0.0167(4) Uani 1 1 d . . . . .
H17 H 0.4563 0.3319 0.5646 0.020 Uiso 1 1 calc R . . . .
C18 C 0.49255(19) 0.23292(19) 0.48580(14) 0.0157(4) Uani 1 1 d . . . . .
C19 C 0.48871(19) 0.2487(2) 0.39971(14) 0.0175(4) Uani 1 1 d . . . . .
H19 H 0.5174 0.1770 0.3849 0.021 Uiso 1 1 calc R . . . .
C20 C 0.5402(2) 0.1033(2) 0.55557(15) 0.0220(5) Uani 1 1 d . . . . .
H20A H 0.5316 0.0449 0.5344 0.033 Uiso 1 1 calc GR . . . .
H20B H 0.4931 0.1084 0.6037 0.033 Uiso 1 1 calc GR . . . .
H20C H 0.6263 0.0745 0.5729 0.033 Uiso 1 1 calc GR . . . .
C21 C 0.5857(2) 0.3954(2) 0.19566(16) 0.0291(6) Uani 1 1 d . . . . .
H21 H 0.5892 0.4547 0.2201 0.035 Uiso 1 1 calc R . . . .
C22 C 0.5960(3) 0.4518(3) 0.10067(17) 0.0411(8) Uani 1 1 d . . . . .
H22A H 0.6712 0.4626 0.0933 0.062 Uiso 1 1 calc GR . . . .
H22B H 0.5259 0.5325 0.0759 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.5974 0.3959 0.0729 0.062 Uiso 1 1 calc GR . . . .
C23 C 0.6989(3) 0.2717(3) 0.23908(19) 0.0428(8) Uani 1 1 d . . . . .
H23A H 0.7074 0.2121 0.2127 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.6891 0.2383 0.2986 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.7718 0.2867 0.2334 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.4512(3) 0.2362(2) 0.21948(17) 0.0303(6) Uani 1 1 d . . . . .
H24 H 0.5261 0.1684 0.2565 0.036 Uiso 1 1 calc R . . . .
C25 C 0.4635(4) 0.2364(3) 0.1275(2) 0.0484(8) Uani 1 1 d . . . . .
H25A H 0.4528 0.1662 0.1242 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.5443 0.2291 0.1120 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.4010 0.3141 0.0890 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.3383(3) 0.2140(3) 0.25147(19) 0.0373(6) Uani 1 1 d . . . . .
H26A H 0.2650 0.2804 0.2151 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.3300 0.2138 0.3088 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.3486 0.1339 0.2507 0.056 Uiso 1 1 calc GR . . . .
C27 C 0.0132(2) 0.7439(2) 0.18632(15) 0.0217(5) Uani 1 1 d . . . . .
H27A H -0.0511 0.7183 0.2080 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.0498 0.7089 0.1433 0.033 Uiso 1 1 calc GR . . . .
H27C H -0.0217 0.8346 0.1618 0.033 Uiso 1 1 calc GR . . . .
C28 C 0.1393(2) 0.5020(2) 0.32599(15) 0.0202(5) Uani 1 1 d . . . . .
H28A H 0.1862 0.4467 0.3805 0.030 Uiso 1 1 calc GR . . . .
H28B H 0.1716 0.4631 0.2842 0.030 Uiso 1 1 calc GR . . . .
H28C H 0.0537 0.5175 0.3301 0.030 Uiso 1 1 calc GR . . . .
C29 C -0.11583(19) 0.8269(2) 0.41441(14) 0.0175(4) Uani 1 1 d . . . . .
C30 C -0.1802(2) 0.8892(2) 0.47881(15) 0.0224(5) Uani 1 1 d . . . . .
H30A H -0.1877 0.9750 0.4587 0.027 Uiso 1 1 calc R . . . .
H30B H -0.2636 0.8945 0.4813 0.027 Uiso 1 1 calc R . . . .
C31 C -0.1124(2) 0.8191(2) 0.56821(15) 0.0218(5) Uani 1 1 d . . . . .
H31A H -0.1091 0.7349 0.5908 0.026 Uiso 1 1 calc R . . . .
H31B H -0.1563 0.8640 0.6057 0.026 Uiso 1 1 calc R . . . .
C32 C 0.0183(2) 0.8098(2) 0.56431(14) 0.0187(4) Uani 1 1 d . . . . .
H32A H 0.0623 0.7631 0.6212 0.022 Uiso 1 1 calc R . . . .
H32B H 0.0135 0.8944 0.5461 0.022 Uiso 1 1 calc R . . . .
C33 C 0.09261(19) 0.74472(19) 0.50345(13) 0.0142(4) Uani 1 1 d . . . . .
C34 C -0.1745(2) 0.9214(2) 0.32450(16) 0.0272(5) Uani 1 1 d . . . . .
H34A H -0.1591 0.9945 0.3131 0.041 Uiso 1 1 calc GR . . . .
H34B H -0.2625 0.9468 0.3208 0.041 Uiso 1 1 calc GR . . . .
H34C H -0.1386 0.8822 0.2833 0.041 Uiso 1 1 calc GR . . . .
C35 C -0.1310(2) 0.7058(2) 0.42980(16) 0.0229(5) Uani 1 1 d . . . . .
H35A H -0.0818 0.6633 0.3932 0.034 Uiso 1 1 calc GR . . . .
H35B H -0.2169 0.7273 0.4175 0.034 Uiso 1 1 calc GR . . . .
H35C H -0.1040 0.6510 0.4884 0.034 Uiso 1 1 calc GR . . . .
C36 C 0.1316(2) 0.6012(2) 0.54199(14) 0.0188(4) Uani 1 1 d . . . . .
H36A H 0.0624 0.5862 0.5660 0.028 Uiso 1 1 calc GR . . . .
H36B H 0.1991 0.5624 0.5860 0.028 Uiso 1 1 calc GR . . . .
H36C H 0.1577 0.5655 0.4980 0.028 Uiso 1 1 calc GR . . . .
C37 C 0.2075(2) 0.7704(2) 0.48821(14) 0.0180(4) Uani 1 1 d . . . . .
H37A H 0.2534 0.7341 0.4478 0.027 Uiso 1 1 calc GR . . . .
H37B H 0.2591 0.7330 0.5412 0.027 Uiso 1 1 calc GR . . . .
H37C H 0.1822 0.8601 0.4661 0.027 Uiso 1 1 calc GR . . . .


_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 P1 2.6351(15) . ?
Ti1 N1 2.042(2) . ?
Ti1 O1 1.7606(17) . ?
Ti1 C27 2.144(3) . ?
Ti1 C28 2.125(3) . ?
P1 C1 1.795(2) . ?
P1 C8 1.846(3) . ?
P1 C11 1.850(3) . ?
P2 C14 1.847(3) . ?
P2 C21 1.863(3) . ?
P2 C24 1.866(3) . ?
N1 C2 1.402(3) . ?
N1 C15 1.439(3) . ?
O1 N2 1.411(2) . ?
N2 C29 1.495(3) . ?
N2 C33 1.493(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.397(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.382(3) . ?
C5 C7 1.506(3) . ?
C8 C9 1.526(3) . ?
C8 C10 1.529(3) . ?
C11 C12 1.528(3) . ?
C11 C13 1.524(3) . ?
C14 C15 1.408(3) . ?
C14 C19 1.406(3) . ?
C15 C16 1.391(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.389(3) . ?
C18 C20 1.514(3) . ?
C21 C22 1.523(3) . ?
C21 C23 1.517(4) . ?
C24 C25 1.540(4) . ?
C24 C26 1.522(4) . ?
C29 C30 1.529(3) . ?
C29 C34 1.531(3) . ?
C29 C35 1.533(3) . ?
C30 C31 1.518(4) . ?
C31 C32 1.517(3) . ?
C32 C33 1.530(3) . ?
C33 C36 1.539(3) . ?
C33 C37 1.528(3) . ?

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
N1 Ti1 P1 74.26(7) . . ?
N1 Ti1 C27 132.72(9) . . ?
N1 Ti1 C28 97.05(9) . . ?
O1 Ti1 P1 102.37(7) . . ?
O1 Ti1 N1 117.96(8) . . ?
O1 Ti1 C27 105.97(9) . . ?
O1 Ti1 C28 106.21(9) . . ?
C27 Ti1 P1 80.38(8) . . ?
C28 Ti1 P1 150.82(7) . . ?
C28 Ti1 C27 86.20(10) . . ?
C1 P1 Ti1 99.91(8) . . ?
C1 P1 C8 105.87(10) . . ?
C1 P1 C11 106.27(10) . . ?
C8 P1 Ti1 121.48(8) . . ?
C8 P1 C11 105.16(10) . . ?
C11 P1 Ti1 116.56(8) . . ?
C14 P2 C21 98.11(11) . . ?
C14 P2 C24 103.34(11) . . ?
C21 P2 C24 105.54(12) . . ?
C2 N1 Ti1 129.42(14) . . ?
C2 N1 C15 116.10(17) . . ?
C15 N1 Ti1 112.25(13) . . ?
N2 O1 Ti1 177.76(13) . . ?
O1 N2 C29 107.40(15) . . ?
O1 N2 C33 109.00(15) . . ?
C33 N2 C29 120.14(16) . . ?
C2 C1 P1 113.92(15) . . ?
C6 C1 P1 125.58(16) . . ?
C6 C1 C2 120.49(19) . . ?
N1 C2 C1 119.27(18) . . ?
C3 C2 N1 123.82(18) . . ?
C3 C2 C1 116.91(18) . . ?
C4 C3 C2 121.12(19) . . ?
C3 C4 C5 122.4(2) . . ?
C4 C5 C7 121.9(2) . . ?
C6 C5 C4 116.8(2) . . ?
C6 C5 C7 121.3(2) . . ?
C5 C6 C1 122.2(2) . . ?
C9 C8 P1 110.70(16) . . ?
C9 C8 C10 110.81(19) . . ?
C10 C8 P1 109.77(15) . . ?
C12 C11 P1 115.30(17) . . ?
C13 C11 P1 109.24(15) . . ?
C13 C11 C12 110.12(19) . . ?
C15 C14 P2 118.51(15) . . ?
C19 C14 P2 123.82(17) . . ?
C19 C14 C15 117.6(2) . . ?
C14 C15 N1 121.91(19) . . ?
C16 C15 N1 118.64(19) . . ?
C16 C15 C14 119.37(19) . . ?
C17 C16 C15 121.5(2) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C19 118.21(19) . . ?
C17 C18 C20 119.7(2) . . ?
C19 C18 C20 122.0(2) . . ?
C18 C19 C14 122.9(2) . . ?
C22 C21 P2 113.6(2) . . ?
C23 C21 P2 115.51(19) . . ?
C23 C21 C22 111.5(2) . . ?
C25 C24 P2 108.77(19) . . ?
C26 C24 P2 110.31(18) . . ?
C26 C24 C25 109.0(2) . . ?
N2 C29 C30 106.53(18) . . ?
N2 C29 C34 105.80(18) . . ?
N2 C29 C35 115.39(17) . . ?
C30 C29 C34 108.21(19) . . ?
C30 C29 C35 111.16(19) . . ?
C34 C29 C35 109.4(2) . . ?
C31 C30 C29 113.65(19) . . ?
C30 C31 C32 108.94(19) . . ?
C31 C32 C33 113.36(19) . . ?
N2 C33 C32 107.29(17) . . ?
N2 C33 C36 114.41(18) . . ?
N2 C33 C37 106.03(17) . . ?
C32 C33 C36 110.65(18) . . ?
C37 C33 C32 108.02(18) . . ?
C37 C33 C36 110.15(17) . . ?


_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
