# 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_UP9146
_database_code_depnum_ccdc_archive 'CCDC 1526009'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

# Compund 1

_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H77 N2 P2 Ti'
_chemical_formula_weight         815.98

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           triclinic
_symmetry_space_group_name_H-M   'P -1       '
_symmetry_Int_Tables_number      2

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

_cell_length_a                   12.3342(3)
_cell_length_b                   14.2207(4)
_cell_length_c                   28.9433(8)
_cell_angle_alpha                79.409(2)
_cell_angle_beta                 86.348(2)
_cell_angle_gamma                75.6650(10)
_cell_volume                     4833.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.21
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.4584
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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_reflns_number            291247
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.56
_reflns_number_total             21616
_reflns_number_gt                16026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0746P)²+5.3548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21616
_refine_ls_number_parameters     1030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_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 0.64180(3) 0.71449(3) 0.842418(15) 0.01462(10) Uani 1 1 d . . .
P1 P 0.48218(5) 0.72528(5) 0.78187(2) 0.01712(13) Uani 1 1 d . . .
P2 P 0.79598(5) 0.69506(5) 0.90720(2) 0.01636(13) Uani 1 1 d . . .
N1 N 0.64631(17) 0.56954(15) 0.83994(7) 0.0175(4) Uani 1 1 d . . .
N2 N 0.56332(16) 0.81474(15) 0.88465(7) 0.0174(4) Uani 1 1 d . . .
C1 C 0.5964(2) 0.53226(18) 0.80677(9) 0.0180(5) Uani 1 1 d . . .
C2 C 0.6208(2) 0.43202(19) 0.80371(9) 0.0226(5) Uani 1 1 d . . .
H2 H 0.6714 0.3872 0.8244 0.030 Uiso 1 1 calc R . .
C3 C 0.5713(2) 0.3982(2) 0.77046(10) 0.0255(6) Uani 1 1 d . . .
H3 H 0.5893 0.3311 0.7695 0.034 Uiso 1 1 calc R . .
C4 C 0.4953(2) 0.4619(2) 0.73840(10) 0.0260(6) Uani 1 1 d . . .
C5 C 0.4704(2) 0.5613(2) 0.74118(10) 0.0232(5) Uani 1 1 d . . .
H5 H 0.4204 0.6055 0.7200 0.031 Uiso 1 1 calc R . .
C6 C 0.5182(2) 0.59750(18) 0.77489(9) 0.0190(5) Uani 1 1 d . . .
C7 C 0.4424(3) 0.4251(2) 0.70139(12) 0.0352(7) Uani 1 1 d . . .
H7a H 0.3742 0.4720 0.6911 0.053 Uiso 1 1 calc R . .
H7b H 0.4263 0.3629 0.7146 0.053 Uiso 1 1 calc R . .
H7c H 0.4933 0.4172 0.6751 0.053 Uiso 1 1 calc R . .
C8 C 0.4708(2) 0.7935(2) 0.72051(9) 0.0238(5) Uani 1 1 d . . .
H8 H 0.4132 0.7734 0.7055 0.032 Uiso 1 1 calc R . .
C9 C 0.5797(2) 0.7669(2) 0.69208(10) 0.0328(7) Uani 1 1 d . . .
H9a H 0.5689 0.8008 0.6602 0.049 Uiso 1 1 calc R . .
H9b H 0.6004 0.6971 0.6925 0.049 Uiso 1 1 calc R . .
H9c H 0.6380 0.7862 0.7057 0.049 Uiso 1 1 calc R . .
C10 C 0.4311(3) 0.9045(2) 0.71938(11) 0.0331(7) Uani 1 1 d . . .
H10a H 0.4868 0.9273 0.7329 0.050 Uiso 1 1 calc R . .
H10b H 0.3622 0.9184 0.7371 0.050 Uiso 1 1 calc R . .
H10c H 0.4192 0.9376 0.6874 0.050 Uiso 1 1 calc R . .
C11 C 0.3357(2) 0.74503(19) 0.80469(9) 0.0210(5) Uani 1 1 d . . .
H11 H 0.3172 0.8083 0.8158 0.028 Uiso 1 1 calc R . .
C12 C 0.2464(2) 0.7493(3) 0.76962(11) 0.0352(7) Uani 1 1 d . . .
H12a H 0.2634 0.6891 0.7571 0.053 Uiso 1 1 calc R . .
H12b H 0.2452 0.8039 0.7445 0.053 Uiso 1 1 calc R . .
H12c H 0.1745 0.7574 0.7852 0.053 Uiso 1 1 calc R . .
C13 C 0.3310(2) 0.6651(2) 0.84736(10) 0.0281(6) Uani 1 1 d . . .
H13a H 0.2617 0.6831 0.8643 0.042 Uiso 1 1 calc R . .
H13b H 0.3924 0.6582 0.8675 0.042 Uiso 1 1 calc R . .
H13c H 0.3358 0.6037 0.8371 0.042 Uiso 1 1 calc R . .
C14 C 0.7212(2) 0.49188(18) 0.86993(9) 0.0180(5) Uani 1 1 d . . .
C15 C 0.8348(2) 0.46448(18) 0.85689(9) 0.0188(5) Uani 1 1 d . . .
C16 C 0.9061(2) 0.38715(19) 0.88551(10) 0.0237(5) Uani 1 1 d . . .
H16 H 0.9817 0.3703 0.8774 0.032 Uiso 1 1 calc R . .
C17 C 0.8675(2) 0.33477(19) 0.92567(10) 0.0263(6) Uani 1 1 d . . .
C18 C 0.7543(2) 0.3607(2) 0.93695(10) 0.0266(6) Uani 1 1 d . . .
H18 H 0.7274 0.3255 0.9636 0.035 Uiso 1 1 calc R . .
C19 C 0.6794(2) 0.43774(19) 0.90983(9) 0.0226(5) Uani 1 1 d . . .
C20 C 0.8760(2) 0.5124(2) 0.81075(10) 0.0249(6) Uani 1 1 d . . .
H20a H 0.8331 0.5048 0.7857 0.037 Uiso 1 1 calc R . .
H20b H 0.9535 0.4817 0.8060 0.037 Uiso 1 1 calc R . .
H20c H 0.8676 0.5812 0.8110 0.037 Uiso 1 1 calc R . .
C21 C 0.9451(3) 0.2482(2) 0.95517(12) 0.0386(8) Uani 1 1 d . . .
H21a H 0.9349 0.2544 0.9877 0.058 Uiso 1 1 calc R . .
H21b H 1.0213 0.2472 0.9456 0.058 Uiso 1 1 calc R . .
H21c H 0.9282 0.1880 0.9509 0.058 Uiso 1 1 calc R . .
C22 C 0.5563(2) 0.4568(2) 0.92119(10) 0.0284(6) Uani 1 1 d . . .
H22a H 0.5197 0.4328 0.8991 0.043 Uiso 1 1 calc R . .
H22b H 0.5257 0.5263 0.9193 0.043 Uiso 1 1 calc R . .
H22c H 0.5447 0.4234 0.9524 0.043 Uiso 1 1 calc R . .
C23 C 0.6167(2) 0.85211(18) 0.91607(9) 0.0179(5) Uani 1 1 d . . .
C24 C 0.5634(2) 0.93538(19) 0.93623(9) 0.0211(5) Uani 1 1 d . . .
H24 H 0.4884 0.9647 0.9301 0.028 Uiso 1 1 calc R . .
C25 C 0.6200(2) 0.97453(19) 0.96492(9) 0.0233(5) Uani 1 1 d . . .
H25 H 0.5820 1.0299 0.9772 0.031 Uiso 1 1 calc R . .
C26 C 0.7317(2) 0.93371(19) 0.97596(9) 0.0224(5) Uani 1 1 d . . .
C27 C 0.7841(2) 0.84984(19) 0.95769(9) 0.0213(5) Uani 1 1 d . . .
H27 H 0.8584 0.8199 0.9651 0.028 Uiso 1 1 calc R . .
C28 C 0.7295(2) 0.80838(18) 0.92852(9) 0.0180(5) Uani 1 1 d . . .
C29 C 0.7937(3) 0.9794(2) 1.00601(11) 0.0309(6) Uani 1 1 d . . .
H29a H 0.7708 0.9647 1.0383 0.046 Uiso 1 1 calc R . .
H29b H 0.7767 1.0495 0.9959 0.046 Uiso 1 1 calc R . .
H29c H 0.8728 0.9528 1.0029 0.046 Uiso 1 1 calc R . .
C30 C 0.9457(2) 0.69979(19) 0.89896(9) 0.0214(5) Uani 1 1 d . . .
H30 H 0.9699 0.7099 0.9289 0.028 Uiso 1 1 calc R . .
C31 C 0.9629(2) 0.7860(2) 0.86198(11) 0.0291(6) Uani 1 1 d . . .
H31a H 1.0384 0.7923 0.8631 0.044 Uiso 1 1 calc R . .
H31b H 0.9118 0.8455 0.8681 0.044 Uiso 1 1 calc R . .
H31c H 0.9494 0.7747 0.8314 0.044 Uiso 1 1 calc R . .
C32 C 1.0199(2) 0.6024(2) 0.88884(11) 0.0276(6) Uani 1 1 d . . .
H32a H 1.0059 0.5940 0.8578 0.041 Uiso 1 1 calc R . .
H32b H 1.0035 0.5490 0.9114 0.041 Uiso 1 1 calc R . .
H32c H 1.0971 0.6030 0.8910 0.041 Uiso 1 1 calc R . .
C33 C 0.7975(2) 0.59782(19) 0.95993(9) 0.0211(5) Uani 1 1 d . . .
H33 H 0.8268 0.5338 0.9501 0.028 Uiso 1 1 calc R . .
C34 C 0.8683(3) 0.6022(2) 1.00075(10) 0.0289(6) Uani 1 1 d . . .
H34a H 0.8399 0.6636 1.0117 0.043 Uiso 1 1 calc R . .
H34b H 0.9446 0.5970 0.9902 0.043 Uiso 1 1 calc R . .
H34c H 0.8647 0.5486 1.0259 0.043 Uiso 1 1 calc R . .
C35 C 0.6766(2) 0.6029(2) 0.97740(10) 0.0276(6) Uani 1 1 d . . .
H35a H 0.6744 0.5460 1.0008 0.041 Uiso 1 1 calc R . .
H35b H 0.6308 0.6046 0.9515 0.041 Uiso 1 1 calc R . .
H35c H 0.6488 0.6614 0.9908 0.041 Uiso 1 1 calc R . .
C36 C 0.4479(2) 0.86713(18) 0.87715(9) 0.0188(5) Uani 1 1 d . . .
C37 C 0.4194(2) 0.95278(19) 0.84282(9) 0.0221(5) Uani 1 1 d . . .
C38 C 0.3068(2) 0.9995(2) 0.83495(10) 0.0260(6) Uani 1 1 d . . .
H38 H 0.2884 1.0547 0.8115 0.035 Uiso 1 1 calc R . .
C39 C 0.2211(2) 0.9658(2) 0.86131(11) 0.0266(6) Uani 1 1 d . . .
C40 C 0.2509(2) 0.8852(2) 0.89660(10) 0.0240(5) Uani 1 1 d . . .
H40 H 0.1948 0.8632 0.9151 0.032 Uiso 1 1 calc R . .
C41 C 0.3624(2) 0.83536(19) 0.90556(9) 0.0205(5) Uani 1 1 d . . .
C42 C 0.5078(2) 0.9989(2) 0.81679(10) 0.0278(6) Uani 1 1 d . . .
H42a H 0.4755 1.0456 0.7900 0.042 Uiso 1 1 calc R . .
H42b H 0.5667 0.9486 0.8065 0.042 Uiso 1 1 calc R . .
H42c H 0.5376 1.0319 0.8372 0.042 Uiso 1 1 calc R . .
C43 C 0.0998(2) 1.0184(2) 0.85214(13) 0.0382(7) Uani 1 1 d . . .
H43a H 0.0786 1.0071 0.8227 0.057 Uiso 1 1 calc R . .
H43b H 0.0905 1.0879 0.8510 0.057 Uiso 1 1 calc R . .
H43c H 0.0534 0.9937 0.8770 0.057 Uiso 1 1 calc R . .
C44 C 0.3900(2) 0.7528(2) 0.94657(10) 0.0290(6) Uani 1 1 d . . .
H44a H 0.4150 0.7763 0.9721 0.043 Uiso 1 1 calc R . .
H44b H 0.4483 0.7004 0.9375 0.043 Uiso 1 1 calc R . .
H44c H 0.3246 0.7287 0.9564 0.043 Uiso 1 1 calc R . .
C45 C 0.7297(2) 0.7958(2) 0.79050(10) 0.0253(6) Uani 1 1 d . . .
H45a H 0.7842 0.7509 0.7748 0.038 Uiso 1 1 calc R . .
H45b H 0.7667 0.8340 0.8053 0.038 Uiso 1 1 calc R . .
H45c H 0.6777 0.8389 0.7680 0.038 Uiso 1 1 calc R . .
Ti1' Ti 1.00616(3) 0.17990(3) 0.640949(15) 0.01501(10) Uani 1 1 d . . .
P1' P 1.14338(5) 0.28380(5) 0.59347(2) 0.01730(13) Uani 1 1 d . . .
P2' P 0.86218(5) 0.07913(4) 0.68491(2) 0.01503(13) Uani 1 1 d . . .
N1' N 0.95834(16) 0.20438(15) 0.57150(7) 0.0164(4) Uani 1 1 d . . .
N2' N 0.94845(17) 0.25214(15) 0.69643(7) 0.0164(4) Uani 1 1 d . . .
C1' C 1.0197(2) 0.23328(17) 0.53117(9) 0.0169(5) Uani 1 1 d . . .
C2' C 0.9905(2) 0.22993(18) 0.48511(9) 0.0195(5) Uani 1 1 d . . .
H2' H 0.9234 0.2145 0.4805 0.026 Uiso 1 1 calc R . .
C3' C 1.0596(2) 0.24909(18) 0.44674(9) 0.0225(5) Uani 1 1 d . . .
H3' H 1.0376 0.2462 0.4170 0.030 Uiso 1 1 calc R . .
C4' C 1.1607(2) 0.27252(19) 0.45129(9) 0.0225(5) Uani 1 1 d . . .
C5' C 1.1862(2) 0.28270(19) 0.49610(9) 0.0218(5) Uani 1 1 d . . .
H5' H 1.2516 0.3016 0.5000 0.029 Uiso 1 1 calc R . .
C6' C 1.1176(2) 0.26566(18) 0.53530(9) 0.0179(5) Uani 1 1 d . . .
C7' C 1.2405(3) 0.2864(2) 0.40973(10) 0.0311(6) Uani 1 1 d . . .
H7a' H 1.2155 0.2661 0.3833 0.047 Uiso 1 1 calc R . .
H7b' H 1.3143 0.2473 0.4179 0.047 Uiso 1 1 calc R . .
H7c' H 1.2422 0.3547 0.4018 0.047 Uiso 1 1 calc R . .
C8' C 1.2978(2) 0.2547(2) 0.59596(10) 0.0255(6) Uani 1 1 d . . .
H8' H 1.3241 0.2988 0.5700 0.034 Uiso 1 1 calc R . .
C9' C 1.3530(2) 0.1486(2) 0.58939(12) 0.0351(7) Uani 1 1 d . . .
H9a' H 1.4329 0.1382 0.5895 0.053 Uiso 1 1 calc R . .
H9b' H 1.3309 0.1378 0.5600 0.053 Uiso 1 1 calc R . .
H9c' H 1.3296 0.1033 0.6146 0.053 Uiso 1 1 calc R . .
C10' C 1.3347(3) 0.2758(3) 0.64162(12) 0.0413(8) Uani 1 1 d . . .
H10a' H 1.3176 0.2287 0.6676 0.062 Uiso 1 1 calc R . .
H10b' H 1.2957 0.3410 0.6459 0.062 Uiso 1 1 calc R . .
H10c' H 1.4138 0.2709 0.6401 0.062 Uiso 1 1 calc R . .
C11' C 1.1008(2) 0.41993(18) 0.58885(10) 0.0222(5) Uani 1 1 d . . .
H11' H 1.1004 0.4345 0.6207 0.030 Uiso 1 1 calc R . .
C12' C 1.1761(3) 0.4778(2) 0.55805(11) 0.0343(7) Uani 1 1 d . . .
H12a' H 1.1802 0.4634 0.5268 0.051 Uiso 1 1 calc R . .
H12b' H 1.2498 0.4592 0.5709 0.051 Uiso 1 1 calc R . .
H12c' H 1.1456 0.5471 0.5572 0.051 Uiso 1 1 calc R . .
C13' C 0.9805(2) 0.4559(2) 0.57139(10) 0.0262(6) Uani 1 1 d . . .
H13a' H 0.9523 0.5238 0.5743 0.039 Uiso 1 1 calc R . .
H13b' H 0.9345 0.4170 0.5899 0.039 Uiso 1 1 calc R . .
H13c' H 0.9793 0.4492 0.5390 0.039 Uiso 1 1 calc R . .
C14' C 0.8689(2) 0.16390(18) 0.56082(8) 0.0168(5) Uani 1 1 d . . .
C15' C 0.8926(2) 0.06354(19) 0.55785(9) 0.0200(5) Uani 1 1 d . . .
C16' C 0.8073(2) 0.0246(2) 0.54561(9) 0.0235(5) Uani 1 1 d . . .
H16' H 0.8229 -0.0421 0.5438 0.031 Uiso 1 1 calc R . .
C17' C 0.7005(2) 0.0816(2) 0.53611(10) 0.0256(6) Uani 1 1 d . . .
C18' C 0.6789(2) 0.1815(2) 0.53821(9) 0.0235(5) Uani 1 1 d . . .
H18' H 0.6074 0.2209 0.5317 0.031 Uiso 1 1 calc R . .
C19' C 0.7619(2) 0.22456(18) 0.54981(9) 0.0189(5) Uani 1 1 d . . .
C20' C 1.0095(2) 0.00014(19) 0.56499(10) 0.0253(6) Uani 1 1 d . . .
H20a' H 1.0120 -0.0645 0.5589 0.038 Uiso 1 1 calc R . .
H20b' H 1.0309 -0.0045 0.5968 0.038 Uiso 1 1 calc R . .
H20c' H 1.0602 0.0290 0.5438 0.038 Uiso 1 1 calc R . .
C21' C 0.6108(3) 0.0371(3) 0.52229(13) 0.0396(8) Uani 1 1 d . . .
H21a' H 0.6413 -0.0049 0.4998 0.059 Uiso 1 1 calc R . .
H21b' H 0.5497 0.0887 0.5086 0.059 Uiso 1 1 calc R . .
H21c' H 0.5845 -0.0010 0.5497 0.059 Uiso 1 1 calc R . .
C22' C 0.7382(2) 0.33413(19) 0.54724(10) 0.0242(5) Uani 1 1 d . . .
H22a' H 0.7765 0.3485 0.5720 0.036 Uiso 1 1 calc R . .
H22b' H 0.6591 0.3603 0.5507 0.036 Uiso 1 1 calc R . .
H22c' H 0.7638 0.3637 0.5174 0.036 Uiso 1 1 calc R . .
C23' C 0.8988(2) 0.21126(17) 0.73777(9) 0.0165(5) Uani 1 1 d . . .
C24' C 0.8873(2) 0.25211(18) 0.77942(9) 0.0190(5) Uani 1 1 d . . .
H24' H 0.9084 0.3107 0.7791 0.025 Uiso 1 1 calc R . .
C25' C 0.8454(2) 0.20684(18) 0.82042(9) 0.0195(5) Uani 1 1 d . . .
H25' H 0.8393 0.2357 0.8471 0.026 Uiso 1 1 calc R . .
C26' C 0.8118(2) 0.11927(19) 0.82335(9) 0.0206(5) Uani 1 1 d . . .
C27' C 0.8187(2) 0.08055(19) 0.78215(9) 0.0207(5) Uani 1 1 d . . .
H27' H 0.7948 0.0231 0.7829 0.028 Uiso 1 1 calc R . .
C28' C 0.86008(19) 0.12477(17) 0.73963(9) 0.0167(5) Uani 1 1 d . . .
C29' C 0.7735(2) 0.0680(2) 0.86969(10) 0.0289(6) Uani 1 1 d . . .
H29a' H 0.8365 0.0399 0.8898 0.043 Uiso 1 1 calc R . .
H29b' H 0.7405 0.0166 0.8642 0.043 Uiso 1 1 calc R . .
H29c' H 0.7192 0.1147 0.8844 0.043 Uiso 1 1 calc R . .
C30' C 0.8795(2) -0.05576(17) 0.70329(9) 0.0198(5) Uani 1 1 d . . .
H30' H 0.8221 -0.0647 0.7276 0.026 Uiso 1 1 calc R . .
C31' C 0.9919(2) -0.10662(19) 0.72571(10) 0.0263(6) Uani 1 1 d . . .
H31a' H 0.9924 -0.1738 0.7389 0.040 Uiso 1 1 calc R . .
H31b' H 1.0038 -0.0730 0.7501 0.040 Uiso 1 1 calc R . .
H31c' H 1.0505 -0.1051 0.7023 0.040 Uiso 1 1 calc R . .
C32' C 0.8591(3) -0.1063(2) 0.66353(10) 0.0280(6) Uani 1 1 d . . .
H32a' H 0.9188 -0.1062 0.6406 0.042 Uiso 1 1 calc R . .
H32b' H 0.7893 -0.0715 0.6490 0.042 Uiso 1 1 calc R . .
H32c' H 0.8562 -0.1730 0.6761 0.042 Uiso 1 1 calc R . .
C33' C 0.71434(19) 0.12173(18) 0.66585(9) 0.0190(5) Uani 1 1 d . . .
H33' H 0.7118 0.1057 0.6345 0.025 Uiso 1 1 calc R . .
C34' C 0.6306(2) 0.0753(2) 0.69728(11) 0.0329(7) Uani 1 1 d . . .
H34a' H 0.6322 0.0887 0.7285 0.049 Uiso 1 1 calc R . .
H34b' H 0.6500 0.0054 0.6981 0.049 Uiso 1 1 calc R . .
H34c' H 0.5568 0.1027 0.6850 0.049 Uiso 1 1 calc R . .
C35' C 0.6792(2) 0.23354(19) 0.66124(10) 0.0232(5) Uani 1 1 d . . .
H35a' H 0.6086 0.2579 0.6457 0.035 Uiso 1 1 calc R . .
H35b' H 0.7348 0.2620 0.6432 0.035 Uiso 1 1 calc R . .
H35c' H 0.6719 0.2512 0.6919 0.035 Uiso 1 1 calc R . .
C36' C 0.9820(2) 0.34074(18) 0.70026(9) 0.0179(5) Uani 1 1 d . . .
C37' C 1.0857(2) 0.33518(19) 0.71941(9) 0.0225(5) Uani 1 1 d . . .
C38' C 1.1180(2) 0.4218(2) 0.72047(10) 0.0275(6) Uani 1 1 d . . .
H38' H 1.1878 0.4177 0.7322 0.037 Uiso 1 1 calc R . .
C39' C 1.0496(3) 0.5142(2) 0.70456(10) 0.0293(6) Uani 1 1 d . . .
C40' C 0.9448(2) 0.51804(19) 0.68865(10) 0.0249(6) Uani 1 1 d . . .
H40' H 0.8968 0.5793 0.6789 0.033 Uiso 1 1 calc R . .
C41' C 0.9087(2) 0.43336(19) 0.68679(9) 0.0205(5) Uani 1 1 d . . .
C42' C 1.1575(2) 0.2380(2) 0.74224(11) 0.0309(6) Uani 1 1 d . . .
H42a' H 1.2311 0.2455 0.7468 0.046 Uiso 1 1 calc R . .
H42b' H 1.1624 0.1899 0.7224 0.046 Uiso 1 1 calc R . .
H42c' H 1.1248 0.2166 0.7721 0.046 Uiso 1 1 calc R . .
C43' C 1.0867(3) 0.6068(2) 0.70680(14) 0.0451(9) Uani 1 1 d . . .
H43a' H 1.0505 0.6589 0.6827 0.068 Uiso 1 1 calc R . .
H43b' H 1.1664 0.5948 0.7021 0.068 Uiso 1 1 calc R . .
H43c' H 1.0668 0.6254 0.7370 0.068 Uiso 1 1 calc R . .
C44' C 0.7904(2) 0.44255(19) 0.67318(10) 0.0242(5) Uani 1 1 d . . .
H44a' H 0.7494 0.5101 0.6703 0.036 Uiso 1 1 calc R . .
H44b' H 0.7553 0.4026 0.6969 0.036 Uiso 1 1 calc R . .
H44c' H 0.7908 0.4208 0.6437 0.036 Uiso 1 1 calc R . .
C45' C 1.1446(2) 0.0658(2) 0.66907(11) 0.0307(6) Uani 1 1 d . . .
H45a' H 1.2082 0.0929 0.6702 0.046 Uiso 1 1 calc R . .
H45b' H 1.1623 0.0163 0.6494 0.046 Uiso 1 1 calc R . .
H45c' H 1.1258 0.0368 0.7002 0.046 Uiso 1 1 calc R . .
C46 C 0.4949(7) 0.2242(5) 0.8954(3) 0.142(3) Uani 1 1 d . . .
H46a H 0.5146 0.1568 0.8909 0.213 Uiso 1 1 calc R . .
H46b H 0.5556 0.2381 0.9100 0.213 Uiso 1 1 calc R . .
H46c H 0.4801 0.2669 0.8656 0.213 Uiso 1 1 calc R . .
C47 C 0.3995(5) 0.2399(4) 0.92428(17) 0.0839(17) Uani 1 1 d . . .
H47a H 0.3824 0.3060 0.9314 0.112 Uiso 1 1 calc R . .
H47b H 0.4109 0.1931 0.9535 0.112 Uiso 1 1 calc R . .
C48 C 0.3022(7) 0.2253(6) 0.8965(2) 0.133(3) Uani 1 1 d . . .
H48a H 0.3181 0.1569 0.8927 0.177 Uiso 1 1 calc R . .
H48b H 0.2338 0.2385 0.9151 0.177 Uiso 1 1 calc R . .
C49 C 0.2824(9) 0.2893(7) 0.8487(2) 0.175(5) Uani 1 1 d . . .
H49a H 0.2231 0.2717 0.8342 0.233 Uiso 1 1 calc R . .
H49b H 0.3497 0.2723 0.8297 0.233 Uiso 1 1 calc R . .
C50 C 0.2509(6) 0.4035(5) 0.8456(3) 0.121(3) Uani 1 1 d . . .
H50a H 0.2015 0.4206 0.8714 0.182 Uiso 1 1 calc R . .
H50b H 0.2142 0.4341 0.8164 0.182 Uiso 1 1 calc R . .
H50c H 0.3175 0.4261 0.8471 0.182 Uiso 1 1 calc R . .
C46' C 0.4490(5) 0.4062(4) 0.4638(2) 0.0947(18) Uani 1 1 d . . .
H46a' H 0.4337 0.3438 0.4624 0.142 Uiso 1 1 calc R . .
H46b' H 0.3798 0.4546 0.4656 0.142 Uiso 1 1 calc R . .
H46c' H 0.4922 0.4000 0.4911 0.142 Uiso 1 1 calc R . .
C47' C 0.5089(5) 0.4354(4) 0.4238(3) 0.100(2) Uani 1 1 d . . .
H47a' H 0.5256 0.4974 0.4263 0.133 Uiso 1 1 calc R . .
H47b' H 0.4614 0.4475 0.3969 0.133 Uiso 1 1 calc R . .
C48' C 0.6343(7) 0.3519(5) 0.4131(2) 0.124(3) Uani 1 1 d . . .
H48a' H 0.6736 0.3794 0.3858 0.164 Uiso 1 1 calc R . .
H48b' H 0.6827 0.3354 0.4400 0.164 Uiso 1 1 calc R . .
C49' C 0.6045(9) 0.2746(12) 0.4055(3) 0.247(9) Uani 1 1 d . . .
H49a' H 0.5533 0.2911 0.3796 0.329 Uiso 1 1 calc R . .
H49b' H 0.5694 0.2442 0.4333 0.329 Uiso 1 1 calc R . .
C50' C 0.7281(6) 0.1998(7) 0.3922(3) 0.170(5) Uani 1 1 d . . .
H50a' H 0.7653 0.2346 0.3671 0.254 Uiso 1 1 calc R . .
H50b' H 0.7146 0.1426 0.3826 0.254 Uiso 1 1 calc R . .
H50c' H 0.7745 0.1797 0.4194 0.254 Uiso 1 1 calc R . .


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 N1 2.063(2) . ?
Ti1 N2 2.066(2) . ?
Ti1 C45 2.131(3) . ?
Ti1 P1 2.6761(8) . ?
Ti1 P2 2.6855(7) . ?
P1 C6 1.807(3) . ?
P1 C11 1.856(3) . ?
P1 C8 1.856(3) . ?
P2 C28 1.816(2) . ?
P2 C33 1.859(3) . ?
P2 C30 1.863(3) . ?
N1 C1 1.416(3) . ?
N1 C14 1.439(3) . ?
N2 C23 1.404(3) . ?
N2 C36 1.444(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.413(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.387(4) . ?
C4 C7 1.521(4) . ?
C5 C6 1.404(3) . ?
C8 C10 1.528(4) . ?
C8 C9 1.532(4) . ?
C11 C13 1.526(4) . ?
C11 C12 1.528(4) . ?
C14 C15 1.406(3) . ?
C14 C19 1.409(4) . ?
C15 C16 1.395(4) . ?
C15 C20 1.502(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.387(4) . ?
C17 C21 1.515(4) . ?
C18 C19 1.395(4) . ?
C19 C22 1.501(4) . ?
C23 C24 1.412(3) . ?
C23 C28 1.416(3) . ?
C24 C25 1.387(4) . ?
C25 C26 1.388(4) . ?
C26 C27 1.388(4) . ?
C26 C29 1.517(4) . ?
C27 C28 1.402(3) . ?
C30 C31 1.520(4) . ?
C30 C32 1.526(4) . ?
C33 C35 1.532(4) . ?
C33 C34 1.532(4) . ?
C36 C41 1.408(4) . ?
C36 C37 1.408(4) . ?
C37 C38 1.396(4) . ?
C37 C42 1.502(4) . ?
C38 C39 1.393(4) . ?
C39 C40 1.379(4) . ?
C39 C43 1.514(4) . ?
C40 C41 1.398(4) . ?
C41 C44 1.498(4) . ?
Ti1' N2' 2.059(2) . ?
Ti1' N1' 2.074(2) . ?
Ti1' C45' 2.129(3) . ?
Ti1' P2' 2.6699(7) . ?
Ti1' P1' 2.6705(8) . ?
P1' C6' 1.809(3) . ?
P1' C8' 1.850(3) . ?
P1' C11' 1.858(3) . ?
P2' C28' 1.815(3) . ?
P2' C30' 1.856(2) . ?
P2' C33' 1.859(2) . ?
N1' C1' 1.404(3) . ?
N1' C14' 1.438(3) . ?
N2' C23' 1.404(3) . ?
N2' C36' 1.445(3) . ?
C1' C6' 1.413(3) . ?
C1' C2' 1.415(3) . ?
C2' C3' 1.385(4) . ?
C3' C4' 1.388(4) . ?
C4' C5' 1.395(4) . ?
C4' C7' 1.521(4) . ?
C5' C6' 1.392(3) . ?
C8' C10' 1.528(4) . ?
C8' C9' 1.535(4) . ?
C11' C12' 1.529(4) . ?
C11' C13' 1.530(4) . ?
C14' C15' 1.402(3) . ?
C14' C19' 1.406(3) . ?
C15' C16' 1.396(4) . ?
C15' C20' 1.503(4) . ?
C16' C17' 1.379(4) . ?
C17' C18' 1.391(4) . ?
C17' C21' 1.511(4) . ?
C18' C19' 1.401(3) . ?
C19' C22' 1.501(3) . ?
C23' C24' 1.416(3) . ?
C23' C28' 1.417(3) . ?
C24' C25' 1.377(4) . ?
C25' C26' 1.393(4) . ?
C26' C27' 1.392(4) . ?
C26' C29' 1.512(4) . ?
C27' C28' 1.402(3) . ?
C30' C31' 1.520(4) . ?
C30' C32' 1.528(4) . ?
C33' C35' 1.524(4) . ?
C33' C34' 1.526(4) . ?
C36' C41' 1.404(4) . ?
C36' C37' 1.405(4) . ?
C37' C38' 1.391(4) . ?
C37' C42' 1.505(4) . ?
C38' C39' 1.389(4) . ?
C39' C40' 1.385(4) . ?
C39' C43' 1.509(4) . ?
C40' C41' 1.394(4) . ?
C41' C44' 1.505(4) . ?
C46 C47 1.394(8) . ?
C47 C48 1.561(9) . ?
C48 C49 1.507(10) . ?
C49 C50 1.561(10) . ?
C46' C47' 1.387(8) . ?
C47' C48' 1.751(10) . ?
C48' C49' 1.301(13) . ?
C49' C50' 1.697(15) . ?

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 N2 135.50(8) . . ?
N1 Ti1 C45 120.14(10) . . ?
N2 Ti1 C45 104.33(10) . . ?
N1 Ti1 P1 75.61(6) . . ?
N2 Ti1 P1 102.74(6) . . ?
C45 Ti1 P1 91.93(8) . . ?
N1 Ti1 P2 101.90(6) . . ?
N2 Ti1 P2 76.92(6) . . ?
C45 Ti1 P2 91.83(8) . . ?
P1 Ti1 P2 176.18(3) . . ?
C6 P1 C11 103.67(12) . . ?
C6 P1 C8 103.58(12) . . ?
C11 P1 C8 104.54(12) . . ?
C6 P1 Ti1 97.83(8) . . ?
C11 P1 Ti1 117.38(8) . . ?
C8 P1 Ti1 126.24(9) . . ?
C28 P2 C33 103.66(12) . . ?
C28 P2 C30 103.81(12) . . ?
C33 P2 C30 103.29(12) . . ?
C28 P2 Ti1 95.52(8) . . ?
C33 P2 Ti1 116.89(9) . . ?
C30 P2 Ti1 129.44(9) . . ?
C1 N1 C14 111.6(2) . . ?
C1 N1 Ti1 128.14(16) . . ?
C14 N1 Ti1 119.55(15) . . ?
C23 N2 C36 113.06(19) . . ?
C23 N2 Ti1 125.62(16) . . ?
C36 N2 Ti1 120.34(15) . . ?
C2 C1 C6 117.3(2) . . ?
C2 C1 N1 122.9(2) . . ?
C6 C1 N1 119.8(2) . . ?
C3 C2 C1 121.4(2) . . ?
C2 C3 C4 121.9(3) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C7 120.9(3) . . ?
C3 C4 C7 121.9(3) . . ?
C4 C5 C6 122.2(2) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 P1 123.6(2) . . ?
C1 C6 P1 116.32(18) . . ?
C10 C8 C9 111.8(2) . . ?
C10 C8 P1 111.08(19) . . ?
C9 C8 P1 112.18(19) . . ?
C13 C11 C12 110.2(2) . . ?
C13 C11 P1 108.27(18) . . ?
C12 C11 P1 116.33(19) . . ?
C15 C14 C19 120.0(2) . . ?
C15 C14 N1 119.4(2) . . ?
C19 C14 N1 120.3(2) . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 C20 120.8(2) . . ?
C14 C15 C20 120.0(2) . . ?
C17 C16 C15 122.0(3) . . ?
C16 C17 C18 118.1(2) . . ?
C16 C17 C21 121.2(3) . . ?
C18 C17 C21 120.6(3) . . ?
C17 C18 C19 122.5(3) . . ?
C18 C19 C14 118.4(2) . . ?
C18 C19 C22 120.2(2) . . ?
C14 C19 C22 121.3(2) . . ?
N2 C23 C24 122.8(2) . . ?
N2 C23 C28 121.0(2) . . ?
C24 C23 C28 116.2(2) . . ?
C25 C24 C23 121.7(2) . . ?
C24 C25 C26 122.1(2) . . ?
C27 C26 C25 116.7(2) . . ?
C27 C26 C29 121.7(2) . . ?
C25 C26 C29 121.6(2) . . ?
C26 C27 C28 122.6(2) . . ?
C27 C28 C23 120.5(2) . . ?
C27 C28 P2 122.49(19) . . ?
C23 C28 P2 116.99(18) . . ?
C31 C30 C32 111.3(2) . . ?
C31 C30 P2 112.81(18) . . ?
C32 C30 P2 111.87(18) . . ?
C35 C33 C34 109.1(2) . . ?
C35 C33 P2 108.47(18) . . ?
C34 C33 P2 115.76(19) . . ?
C41 C36 C37 119.0(2) . . ?
C41 C36 N2 120.2(2) . . ?
C37 C36 N2 120.8(2) . . ?
C38 C37 C36 119.5(2) . . ?
C38 C37 C42 119.2(2) . . ?
C36 C37 C42 121.2(2) . . ?
C39 C38 C37 121.9(3) . . ?
C40 C39 C38 117.8(2) . . ?
C40 C39 C43 121.6(3) . . ?
C38 C39 C43 120.6(3) . . ?
C39 C40 C41 122.5(2) . . ?
C40 C41 C36 119.1(2) . . ?
C40 C41 C44 120.1(2) . . ?
C36 C41 C44 120.7(2) . . ?
N2' Ti1' N1' 132.92(8) . . ?
N2' Ti1' C45' 103.76(11) . . ?
N1' Ti1' C45' 123.26(10) . . ?
N2' Ti1' P2' 77.24(6) . . ?
N1' Ti1' P2' 102.12(6) . . ?
C45' Ti1' P2' 91.12(8) . . ?
N2' Ti1' P1' 103.80(6) . . ?
N1' Ti1' P1' 75.26(6) . . ?
C45' Ti1' P1' 91.13(8) . . ?
P2' Ti1' P1' 177.22(3) . . ?
C6' P1' C8' 103.65(12) . . ?
C6' P1' C11' 103.06(12) . . ?
C8' P1' C11' 103.96(12) . . ?
C6' P1' Ti1' 97.43(8) . . ?
C8' P1' Ti1' 127.42(10) . . ?
C11' P1' Ti1' 117.36(8) . . ?
C28' P2' C30' 104.37(11) . . ?
C28' P2' C33' 103.77(11) . . ?
C30' P2' C33' 102.77(11) . . ?
C28' P2' Ti1' 94.84(8) . . ?
C30' P2' Ti1' 129.95(9) . . ?
C33' P2' Ti1' 116.97(8) . . ?
C1' N1' C14' 112.26(19) . . ?
C1' N1' Ti1' 127.40(16) . . ?
C14' N1' Ti1' 118.14(15) . . ?
C23' N2' C36' 113.58(19) . . ?
C23' N2' Ti1' 124.66(16) . . ?
C36' N2' Ti1' 120.08(15) . . ?
N1' C1' C6' 120.3(2) . . ?
N1' C1' C2' 123.3(2) . . ?
C6' C1' C2' 116.5(2) . . ?
C3' C2' C1' 121.4(2) . . ?
C2' C3' C4' 122.0(2) . . ?
C3' C4' C5' 116.7(2) . . ?
C3' C4' C7' 122.1(2) . . ?
C5' C4' C7' 121.2(2) . . ?
C6' C5' C4' 122.6(2) . . ?
C5' C6' C1' 120.4(2) . . ?
C5' C6' P1' 124.23(19) . . ?
C1' C6' P1' 115.41(18) . . ?
C10' C8' C9' 111.0(3) . . ?
C10' C8' P1' 110.66(19) . . ?
C9' C8' P1' 112.83(19) . . ?
C12' C11' C13' 109.9(2) . . ?
C12' C11' P1' 116.03(19) . . ?
C13' C11' P1' 108.36(17) . . ?
C15' C14' C19' 120.1(2) . . ?
C15' C14' N1' 118.6(2) . . ?
C19' C14' N1' 121.1(2) . . ?
C16' C15' C14' 118.9(2) . . ?
C16' C15' C20' 120.4(2) . . ?
C14' C15' C20' 120.6(2) . . ?
C17' C16' C15' 122.2(2) . . ?
C16' C17' C18' 118.2(2) . . ?
C16' C17' C21' 120.7(3) . . ?
C18' C17' C21' 121.1(3) . . ?
C17' C18' C19' 121.9(2) . . ?
C18' C19' C14' 118.6(2) . . ?
C18' C19' C22' 120.2(2) . . ?
C14' C19' C22' 121.1(2) . . ?
N2' C23' C24' 122.4(2) . . ?
N2' C23' C28' 120.6(2) . . ?
C24' C23' C28' 117.0(2) . . ?
C25' C24' C23' 121.3(2) . . ?
C24' C25' C26' 122.3(2) . . ?
C27' C26' C25' 116.9(2) . . ?
C27' C26' C29' 122.2(2) . . ?
C25' C26' C29' 120.9(2) . . ?
C26' C27' C28' 122.5(2) . . ?
C27' C28' C23' 119.9(2) . . ?
C27' C28' P2' 123.01(19) . . ?
C23' C28' P2' 117.05(18) . . ?
C31' C30' C32' 110.7(2) . . ?
C31' C30' P2' 112.69(17) . . ?
C32' C30' P2' 112.95(18) . . ?
C35' C33' C34' 109.9(2) . . ?
C35' C33' P2' 108.52(16) . . ?
C34' C33' P2' 115.58(18) . . ?
C41' C36' C37' 119.3(2) . . ?
C41' C36' N2' 120.0(2) . . ?
C37' C36' N2' 120.6(2) . . ?
C38' C37' C36' 119.2(3) . . ?
C38' C37' C42' 119.6(2) . . ?
C36' C37' C42' 121.0(2) . . ?
C39' C38' C37' 122.3(3) . . ?
C40' C39' C38' 117.5(2) . . ?
C40' C39' C43' 121.6(3) . . ?
C38' C39' C43' 120.9(3) . . ?
C39' C40' C41' 122.3(3) . . ?
C40' C41' C36' 119.1(2) . . ?
C40' C41' C44' 119.6(2) . . ?
C36' C41' C44' 121.2(2) . . ?
C46 C47 C48 106.5(6) . . ?
C49 C48 C47 115.1(6) . . ?
C48 C49 C50 118.4(6) . . ?
C46' C47' C48' 115.7(5) . . ?
C49' C48' C47' 104.9(9) . . ?
C48' C49' C50' 102.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_UP9272
_database_code_depnum_ccdc_archive 'CCDC 1526010'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

# Compound 3

_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C45 H64 N2 P2 Ti'
_chemical_formula_sum            'C45 H64 N2 P2 Ti'
_chemical_formula_weight         742.82

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   15.3286(7)
_cell_length_b                   12.3358(5)
_cell_length_c                   22.4869(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.728(2)
_cell_angle_gamma                90
_cell_volume                     4230.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.09
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'brownish orange'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59618
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         3.079
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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                4068
_reflns_number_total             4850
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+6.1262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0949
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.5000 0.66924(3) 0.7500 0.01168(10) Uani 1 2 d S T P . .
P1 P 0.60248(2) 0.68375(3) 0.85339(2) 0.01386(10) Uani 1 1 d . . . . .
N2 N 0.61842(8) 0.72482(10) 0.72535(5) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.69999(9) 0.72855(12) 0.76010(7) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.77935(10) 0.75255(13) 0.73586(7) 0.0197(3) Uani 1 1 d . . . . .
H2 H 0.7786 0.7654 0.6951 0.026 Uiso 1 1 calc R . . . .
C3 C 0.85850(10) 0.75737(13) 0.77169(8) 0.0206(3) Uani 1 1 d . . . . .
H3 H 0.9094 0.7736 0.7542 0.027 Uiso 1 1 calc R . . . .
C4 C 0.86405(10) 0.73868(13) 0.83289(7) 0.0197(3) Uani 1 1 d . . . . .
C5 C 0.78642(10) 0.71343(13) 0.85713(7) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.7884 0.6993 0.8979 0.024 Uiso 1 1 calc R . . . .
C6 C 0.70538(10) 0.70853(12) 0.82224(7) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.95064(11) 0.74377(16) 0.87151(8) 0.0290(4) Uani 1 1 d . . . . .
H7a H 0.9912 0.6939 0.8565 0.044 Uiso 1 1 calc GR . . . .
H7b H 0.9418 0.7247 0.9119 0.044 Uiso 1 1 calc GR . . . .
H7c H 0.9739 0.8160 0.8707 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.63020(11) 0.56928(14) 0.90530(7) 0.0221(3) Uani 1 1 d . . . . .
H8 H 0.6827 0.5905 0.9311 0.029 Uiso 1 1 calc R . . . .
C9 C 0.65346(12) 0.46754(14) 0.87215(9) 0.0275(4) Uani 1 1 d . . . . .
H9a H 0.6025 0.4417 0.8480 0.041 Uiso 1 1 calc GR . . . .
H9b H 0.6738 0.4127 0.9005 0.041 Uiso 1 1 calc GR . . . .
H9c H 0.6988 0.4840 0.8470 0.041 Uiso 1 1 calc GR . . . .
C10 C 0.55844(13) 0.54685(18) 0.94586(9) 0.0371(5) Uani 1 1 d . . . . .
H10a H 0.5070 0.5207 0.9223 0.056 Uiso 1 1 calc GR . . . .
H10b H 0.5446 0.6125 0.9658 0.056 Uiso 1 1 calc GR . . . .
H10c H 0.5785 0.4932 0.9750 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.58954(11) 0.80225(13) 0.90285(7) 0.0199(3) Uani 1 1 d . . . . .
H11 H 0.5297 0.7995 0.9146 0.027 Uiso 1 1 calc R . . . .
C12 C 0.59638(12) 0.90515(14) 0.86574(8) 0.0246(4) Uani 1 1 d . . . . .
H12a H 0.6564 0.9165 0.8585 0.037 Uiso 1 1 calc GR . . . .
H12b H 0.5762 0.9661 0.8871 0.037 Uiso 1 1 calc GR . . . .
H12c H 0.5609 0.8975 0.8283 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.65165(13) 0.80968(17) 0.96048(8) 0.0335(5) Uani 1 1 d . . . . .
H13a H 0.7105 0.8212 0.9507 0.050 Uiso 1 1 calc GR . . . .
H13b H 0.6491 0.7434 0.9826 0.050 Uiso 1 1 calc GR . . . .
H13c H 0.6343 0.8691 0.9842 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.62398(9) 0.75934(13) 0.66460(7) 0.0159(3) Uani 1 1 d . . . . .
C15 C 0.63882(10) 0.68335(13) 0.62018(7) 0.0199(3) Uani 1 1 d . . . . .
C16 C 0.64233(11) 0.71979(15) 0.56154(7) 0.0233(4) Uani 1 1 d . . . . .
H16 H 0.6504 0.6694 0.5318 0.031 Uiso 1 1 calc R . . . .
C17 C 0.63414(11) 0.82861(15) 0.54622(7) 0.0238(4) Uani 1 1 d . . . . .
C18 C 0.62464(10) 0.90275(14) 0.59161(7) 0.0214(3) Uani 1 1 d . . . . .
H18 H 0.6209 0.9762 0.5823 0.028 Uiso 1 1 calc R . . . .
C19 C 0.62056(10) 0.87056(13) 0.65089(7) 0.0176(3) Uani 1 1 d . . . . .
C20 C 0.65682(13) 0.56654(14) 0.63613(8) 0.0290(4) Uani 1 1 d . . . . .
H20a H 0.6656 0.5264 0.6006 0.044 Uiso 1 1 calc GR . . . .
H20b H 0.6078 0.5369 0.6541 0.044 Uiso 1 1 calc GR . . . .
H20c H 0.7085 0.5618 0.6638 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.63701(13) 0.86539(18) 0.48229(8) 0.0343(4) Uani 1 1 d . . . . .
H21a H 0.6491 0.8044 0.4579 0.051 Uiso 1 1 calc GR . . . .
H21b H 0.6823 0.9187 0.4806 0.051 Uiso 1 1 calc GR . . . .
H21c H 0.5815 0.8964 0.4678 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.61709(11) 0.95378(13) 0.69948(7) 0.0230(3) Uani 1 1 d . . . . .
H22a H 0.6054 1.0238 0.6819 0.034 Uiso 1 1 calc GR . . . .
H22b H 0.6723 0.9554 0.7237 0.034 Uiso 1 1 calc GR . . . .
H22c H 0.5714 0.9352 0.7239 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.5000 0.5120(2) 0.7500 0.0340(6) Uani 1 2 d S T P . .
H23a H 0.5489 0.4744 0.7398 0.045 Uiso 0.5 1 calc R . . . .
H23b H 0.4511 0.4744 0.7602 0.045 Uiso 0.5 1 calc R . . . .


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 2.6789(4) 2_656 ?
Ti1 P1 2.6788(4) . ?
Ti1 N2 2.0673(12) 2_656 ?
Ti1 N2 2.0672(13) . ?
Ti1 C23 1.939(3) . ?
P1 C6 1.8145(15) . ?
P1 C8 1.8542(16) . ?
P1 C11 1.8592(16) . ?
N2 C1 1.4075(18) . ?
N2 C14 1.4415(19) . ?
C1 C2 1.413(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.389(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.393(2) . ?
C4 C7 1.513(2) . ?
C5 C6 1.403(2) . ?
C8 C9 1.520(2) . ?
C8 C10 1.523(2) . ?
C11 C12 1.528(2) . ?
C11 C13 1.532(2) . ?
C14 C15 1.405(2) . ?
C14 C19 1.406(2) . ?
C15 C16 1.399(2) . ?
C15 C20 1.504(2) . ?
C16 C17 1.389(3) . ?
C17 C18 1.389(2) . ?
C17 C21 1.512(2) . ?
C18 C19 1.398(2) . ?
C19 C22 1.504(2) . ?

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 P1 172.34(2) . 2_656 ?
N2 Ti1 P1 101.52(3) 2_656 . ?
N2 Ti1 P1 101.52(3) . 2_656 ?
N2 Ti1 P1 75.88(3) 2_656 2_656 ?
N2 Ti1 P1 75.88(3) . . ?
N2 Ti1 N2 141.26(7) . 2_656 ?
C23 Ti1 P1 93.832(11) . . ?
C23 Ti1 P1 93.831(11) . 2_656 ?
C23 Ti1 N2 109.37(4) . . ?
C23 Ti1 N2 109.37(4) . 2_656 ?
C6 P1 Ti1 97.66(5) . . ?
C6 P1 C8 102.59(7) . . ?
C6 P1 C11 104.31(7) . . ?
C8 P1 Ti1 124.97(6) . . ?
C8 P1 C11 104.69(8) . . ?
C11 P1 Ti1 118.90(5) . . ?
C1 N2 Ti1 128.11(10) . . ?
C1 N2 C14 112.53(12) . . ?
C14 N2 Ti1 119.25(9) . . ?
N2 C1 C2 122.96(13) . . ?
N2 C1 C6 120.28(13) . . ?
C2 C1 C6 116.77(13) . . ?
C3 C2 C1 121.40(15) . . ?
C2 C3 C4 122.07(15) . . ?
C3 C4 C5 117.03(14) . . ?
C3 C4 C7 121.67(15) . . ?
C5 C4 C7 121.29(15) . . ?
C4 C5 C6 122.29(15) . . ?
C1 C6 P1 116.35(11) . . ?
C5 C6 P1 123.14(12) . . ?
C5 C6 C1 120.44(14) . . ?
C9 C8 P1 111.74(12) . . ?
C9 C8 C10 111.26(16) . . ?
C10 C8 P1 112.43(12) . . ?
C12 C11 P1 108.01(11) . . ?
C12 C11 C13 109.96(15) . . ?
C13 C11 P1 117.29(12) . . ?
C15 C14 N2 120.38(14) . . ?
C15 C14 C19 120.03(14) . . ?
C19 C14 N2 119.44(14) . . ?
C14 C15 C20 120.58(15) . . ?
C16 C15 C14 118.68(15) . . ?
C16 C15 C20 120.60(15) . . ?
C17 C16 C15 122.22(16) . . ?
C16 C17 C18 117.89(15) . . ?
C16 C17 C21 121.02(17) . . ?
C18 C17 C21 121.08(17) . . ?
C17 C18 C19 122.11(16) . . ?
C14 C19 C22 120.67(14) . . ?
C18 C19 C14 118.81(15) . . ?
C18 C19 C22 120.45(15) . . ?
