#------------------------------------------------------------------------------
#$Date: 2019-06-21 12:24:51 +0300 (Fri, 21 Jun 2019) $
#$Revision: 216472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551851
loop_
_publ_author_name
'Douglas P. Solowey'
'Manoj V. Mane,'
'Takashi Kurogi'
'Patrick J. Carroll'
'Brian C. Manor'
'Mu-Hyun Baik'
'Daniel J. Mindiola'
_publ_section_title
;
 A new and selective cycle for dehydrogenation of linear and cyclic
 alkanes under mild conditions using a base metal
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1126
_journal_page_last               1132
_journal_paper_doi               10.1038/nchem.2795
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         '2(C32 H53 N P2 Ti), C5 H12'
_chemical_formula_sum            'C69 H118 N2 P4 Ti2'
_chemical_formula_weight         1195.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.957(4)
_cell_angle_beta                 95.397(4)
_cell_angle_gamma                103.468(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8380(8)
_cell_length_b                   11.7188(9)
_cell_length_c                   15.3855(11)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.342
_cell_volume                     1726.6(2)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44257
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         1.904
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0676P)²+1.0256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5995
_reflns_number_total             7819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2795-s2.cif
_cod_data_source_block           UP9219
_cod_database_code               1551851
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.23306(4) 0.54339(4) 0.67320(3) 0.01640(11) Uani 1 1 d . . . . .
P1 P 0.28445(5) 0.78705(5) 0.71757(4) 0.01571(13) Uani 1 1 d . . . . .
P2 P 0.31104(5) 0.35029(5) 0.66967(4) 0.01643(13) Uani 1 1 d . . . . .
N1 N 0.43121(16) 0.62353(16) 0.73914(12) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.4548(2) 0.8178(2) 0.71163(15) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.5288(2) 0.9183(2) 0.69362(16) 0.0227(5) Uani 1 1 d . . . . .
H2 H 0.4900 0.9799 0.6863 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6583(2) 0.9307(2) 0.68605(18) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.7108(2) 0.8379(2) 0.69681(17) 0.0261(5) Uani 1 1 d . . . . .
H4 H 0.7984 0.8434 0.6914 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6396(2) 0.7381(2) 0.71512(16) 0.0217(5) Uani 1 1 d . . . . .
H5 H 0.6790 0.6765 0.7216 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5100(2) 0.7261(2) 0.72432(14) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.7366(3) 1.0396(3) 0.6666(2) 0.0389(7) Uani 1 1 d . . . . .
H7A H 0.7660 1.1178 0.7261 0.058 Uiso 1 1 calc R U . . .
H7B H 0.6829 1.0544 0.6193 0.058 Uiso 1 1 calc R U . . .
H7C H 0.8119 1.0176 0.6418 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2127(2) 0.8607(2) 0.64618(16) 0.0227(5) Uani 1 1 d . . . . .
H8 H 0.2628 0.9536 0.6714 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2180(2) 0.7968(2) 0.54090(17) 0.0291(5) Uani 1 1 d . . . . .
H9A H 0.1618 0.7080 0.5134 0.044 Uiso 1 1 calc R U . . .
H9B H 0.3072 0.7971 0.5348 0.044 Uiso 1 1 calc R U . . .
H9C H 0.1883 0.8443 0.5067 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0724(2) 0.8515(3) 0.65902(19) 0.0303(5) Uani 1 1 d . . . . .
H10A H 0.0312 0.8845 0.6179 0.045 Uiso 1 1 calc R U . . .
H10B H 0.0720 0.9025 0.7260 0.045 Uiso 1 1 calc R U . . .
H10C H 0.0245 0.7614 0.6414 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2843(2) 0.8907(2) 0.84294(16) 0.0230(5) Uani 1 1 d . . . . .
H11 H 0.1919 0.8767 0.8501 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3527(3) 0.8489(2) 0.91234(16) 0.0296(5) Uani 1 1 d . . . . .
H12A H 0.4441 0.8622 0.9078 0.044 Uiso 1 1 calc R U . . .
H12B H 0.3116 0.7576 0.8959 0.044 Uiso 1 1 calc R U . . .
H12C H 0.3462 0.9001 0.9778 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3421(3) 1.0349(2) 0.86999(18) 0.0338(6) Uani 1 1 d . . . . .
H13A H 0.3368 1.0836 0.9363 0.051 Uiso 1 1 calc R U . . .
H13B H 0.2934 1.0609 0.8274 0.051 Uiso 1 1 calc R U . . .
H13C H 0.4329 1.0523 0.8636 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4430(2) 0.4381(2) 0.77257(14) 0.0170(4) Uani 1 1 d . . . . .
C15 C 0.4964(2) 0.3846(2) 0.82907(15) 0.0202(4) Uani 1 1 d . . . . .
H15 H 0.4626 0.2953 0.8132 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5969(2) 0.4580(2) 0.90731(16) 0.0223(5) Uani 1 1 d . . . . .
C17 C 0.6435(2) 0.5886(2) 0.92849(15) 0.0227(5) Uani 1 1 d . . . . .
H17 H 0.7122 0.6412 0.9819 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5925(2) 0.6445(2) 0.87400(15) 0.0191(4) Uani 1 1 d . . . . .
H18 H 0.6269 0.7340 0.8909 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4909(2) 0.5708(2) 0.79421(14) 0.0162(4) Uani 1 1 d . . . . .
C20 C 0.6532(2) 0.3985(3) 0.96692(18) 0.0299(5) Uani 1 1 d . . . . .
H20A H 0.6104 0.3057 0.9393 0.045 Uiso 1 1 calc R U . . .
H20B H 0.6395 0.4371 1.0324 0.045 Uiso 1 1 calc R U . . .
H20C H 0.7462 0.4139 0.9678 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3876(2) 0.2723(2) 0.56922(15) 0.0224(5) Uani 1 1 d . . . . .
H21 H 0.3179 0.2258 0.5103 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4865(2) 0.3748(2) 0.55245(17) 0.0285(5) Uani 1 1 d . . . . .
H22A H 0.5600 0.4176 0.6068 0.043 Uiso 1 1 calc R U . . .
H22B H 0.4456 0.4384 0.5461 0.043 Uiso 1 1 calc R U . . .
H22C H 0.5170 0.3342 0.4938 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4503(3) 0.1739(2) 0.58127(19) 0.0321(6) Uani 1 1 d . . . . .
H23A H 0.4884 0.1376 0.5256 0.048 Uiso 1 1 calc R U . . .
H23B H 0.3846 0.1049 0.5866 0.048 Uiso 1 1 calc R U . . .
H23C H 0.5182 0.2159 0.6393 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2103(2) 0.2151(2) 0.68922(16) 0.0230(5) Uani 1 1 d . . . . .
H24 H 0.2633 0.1568 0.6922 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1608(2) 0.2616(2) 0.78142(18) 0.0291(5) Uani 1 1 d . . . . .
H25A H 0.1092 0.3192 0.7791 0.044 Uiso 1 1 calc R U . . .
H25B H 0.2343 0.3079 0.8356 0.044 Uiso 1 1 calc R U . . .
H25C H 0.1068 0.1876 0.7891 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0973(3) 0.1413(3) 0.60266(19) 0.0367(6) Uani 1 1 d . . . . .
H26A H 0.0381 0.0724 0.6129 0.055 Uiso 1 1 calc R U . . .
H26B H 0.1311 0.1040 0.5449 0.055 Uiso 1 1 calc R U . . .
H26C H 0.0507 0.2004 0.5950 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1823(2) 0.4768(2) 0.52136(17) 0.0305(6) Uani 1 1 d . . . . .
H27A H 0.1653 0.3832 0.4916 0.046 Uiso 1 1 calc R U . . .
H27B H 0.2539 0.5174 0.4983 0.046 Uiso 1 1 calc R U . . .
H27C H 0.1045 0.4992 0.5046 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0857(2) 0.5256(2) 0.7268(2) 0.0298(5) Uani 1 1 d . . . . .
H28 H 0.046(3) 0.493(3) 0.649(3) 0.064(10) Uiso 1 1 d . . . . .
C29 C -0.0236(2) 0.5281(2) 0.78134(17) 0.0256(5) Uani 1 1 d . . . . .
C30 C 0.0246(3) 0.5541(3) 0.88491(19) 0.0436(7) Uani 1 1 d . . . . .
H30A H 0.0619 0.4865 0.8871 0.065 Uiso 1 1 calc R U . . .
H30B H -0.0480 0.5550 0.9184 0.065 Uiso 1 1 calc R U . . .
H30C H 0.0908 0.6377 0.9160 0.065 Uiso 1 1 calc R U . . .
C31 C -0.0805(3) 0.6352(3) 0.7797(2) 0.0401(7) Uani 1 1 d . . . . .
H31A H -0.0141 0.7184 0.8127 0.060 Uiso 1 1 calc R U . . .
H31B H -0.1541 0.6348 0.8121 0.060 Uiso 1 1 calc R U . . .
H31C H -0.1097 0.6210 0.7133 0.060 Uiso 1 1 calc R U . . .
C32 C -0.1321(3) 0.4009(3) 0.7340(2) 0.0440(7) Uani 1 1 d . . . . .
H32A H -0.1663 0.3867 0.6683 0.066 Uiso 1 1 calc R U . . .
H32B H -0.2017 0.4045 0.7704 0.066 Uiso 1 1 calc R U . . .
H32C H -0.0978 0.3302 0.7329 0.066 Uiso 1 1 calc R U . . .
C33 C 0.1128(8) -0.1398(11) 0.0949(7) 0.141(5) Uani 0.5 1 d G U P A -1
H33A H 0.1514 -0.1869 0.0428 0.211 Uiso 0.5 1 calc R U P A -1
H33B H 0.0855 -0.1918 0.1307 0.211 Uiso 0.5 1 calc R U P A -1
H33C H 0.1769 -0.0586 0.1379 0.211 Uiso 0.5 1 calc R U P A -1
C34 C -0.0039(6) -0.1121(9) 0.0535(5) 0.079(3) Uani 0.5 1 d G U P A -1
H34A H -0.0504 -0.0772 0.1051 0.104 Uiso 0.5 1 calc R U P A -1
H34B H -0.0637 -0.1938 0.0048 0.104 Uiso 0.5 1 calc R U P A -1
C35 C 0.0318(6) -0.0166(9) 0.0074(6) 0.080(4) Uani 0.5 1 d G U P A -1
H35A H 0.0842 -0.0484 -0.0407 0.106 Uiso 0.5 1 calc R U P A -1
H35B H 0.0863 0.0670 0.0572 0.106 Uiso 0.5 1 calc R U P A -1
C36 C -0.0856(7) 0.0048(10) -0.0412(6) 0.080(3) Uani 0.5 1 d G U P A -1
H36A H -0.1401 -0.0787 -0.0912 0.106 Uiso 0.5 1 calc R U P A -1
H36B H -0.1380 0.0367 0.0068 0.106 Uiso 0.5 1 calc R U P A -1
C37 C -0.0485(11) 0.1004(11) -0.0870(8) 0.131(6) Uani 0.5 1 d G U P A -1
H37A H -0.0440 0.1868 -0.0413 0.196 Uiso 0.5 1 calc R U P A -1
H37B H -0.1139 0.0753 -0.1444 0.196 Uiso 0.5 1 calc R U P A -1
H37C H 0.0360 0.1002 -0.1045 0.196 Uiso 0.5 1 calc R U P A -1
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'
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
C28 Ti1 N1 130.40(10) . .
C28 Ti1 C27 111.33(11) . .
N1 Ti1 C27 118.21(9) . .
C28 Ti1 P2 103.24(8) . .
N1 Ti1 P2 75.21(5) . .
C27 Ti1 P2 95.39(7) . .
C28 Ti1 P1 97.15(8) . .
N1 Ti1 P1 73.96(5) . .
C27 Ti1 P1 98.47(7) . .
P2 Ti1 P1 149.16(2) . .
C28 Ti1 H28 34.1(10) . .
N1 Ti1 H28 164.0(11) . .
C27 Ti1 H28 77.3(11) . .
P2 Ti1 H28 108.9(10) . .
P1 Ti1 H28 101.0(10) . .
C1 P1 C8 106.78(10) . .
C1 P1 C11 104.04(10) . .
C8 P1 C11 104.02(10) . .
C1 P1 Ti1 97.51(7) . .
C8 P1 Ti1 125.16(8) . .
C11 P1 Ti1 116.77(8) . .
C14 P2 C24 107.07(10) . .
C14 P2 C21 105.07(10) . .
C24 P2 C21 104.25(10) . .
C14 P2 Ti1 97.23(7) . .
C24 P2 Ti1 122.77(8) . .
C21 P2 Ti1 118.33(7) . .
C6 N1 C19 117.84(17) . .
C6 N1 Ti1 120.94(13) . .
C19 N1 Ti1 121.09(13) . .
C2 C1 C6 120.5(2) . .
C2 C1 P1 125.98(17) . .
C6 C1 P1 113.50(15) . .
C3 C2 C1 121.8(2) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C4 C3 C2 117.1(2) . .
C4 C3 C7 121.8(2) . .
C2 C3 C7 121.1(2) . .
C5 C4 C3 122.1(2) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 121.2(2) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 117.34(19) . .
C5 C6 N1 123.59(19) . .
C1 C6 N1 118.93(18) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 C10 110.9(2) . .
C9 C8 P1 111.78(16) . .
C10 C8 P1 108.63(16) . .
C9 C8 H8 108.5 . .
C10 C8 H8 108.5 . .
P1 C8 H8 108.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C13 110.7(2) . .
C12 C11 P1 110.34(16) . .
C13 C11 P1 113.96(17) . .
C12 C11 H11 107.2 . .
C13 C11 H11 107.2 . .
P1 C11 H11 107.2 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C19 120.48(19) . .
C15 C14 P2 125.19(17) . .
C19 C14 P2 114.33(15) . .
C16 C15 C14 122.0(2) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C15 C16 C17 117.3(2) . .
C15 C16 C20 121.1(2) . .
C17 C16 C20 121.6(2) . .
C18 C17 C16 122.1(2) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C19 121.1(2) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C18 C19 N1 123.49(19) . .
C18 C19 C14 117.04(19) . .
N1 C19 C14 119.38(18) . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C21 C22 110.2(2) . .
C23 C21 P2 114.62(16) . .
C22 C21 P2 109.88(15) . .
C23 C21 H21 107.3 . .
C22 C21 H21 107.3 . .
P2 C21 H21 107.3 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C26 110.9(2) . .
C25 C24 P2 111.63(16) . .
C26 C24 P2 107.27(16) . .
C25 C24 H24 109.0 . .
C26 C24 H24 109.0 . .
P2 C24 H24 109.0 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Ti1 C27 H27A 109.5 . .
Ti1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Ti1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 Ti1 172.3(2) . .
C29 C28 H28 110.0(18) . .
Ti1 C28 H28 75.8(18) . .
C28 C29 C30 111.2(2) . .
C28 C29 C31 108.9(2) . .
C30 C29 C31 108.6(2) . .
C28 C29 C32 110.8(2) . .
C30 C29 C32 109.6(2) . .
C31 C29 C32 107.8(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C33 C34 C35 113.2 . .
C33 C34 H34A 108.9 . .
C35 C34 H34A 108.9 . .
C33 C34 H34B 108.9 . .
C35 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
C34 C35 C36 113.8 . .
C34 C35 H35A 108.8 . .
C36 C35 H35A 108.8 . .
C34 C35 H35B 108.8 . .
C36 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C37 C36 C35 113.3 . .
C37 C36 H36A 108.9 . .
C35 C36 H36A 108.9 . .
C37 C36 H36B 108.9 . .
C35 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 C28 1.870(2) .
Ti1 N1 2.1122(17) .
Ti1 C27 2.136(2) .
Ti1 P2 2.5779(7) .
Ti1 P1 2.5806(7) .
Ti1 H28 1.93(3) .
P1 C1 1.814(2) .
P1 C8 1.849(2) .
P1 C11 1.856(2) .
P2 C14 1.811(2) .
P2 C24 1.845(2) .
P2 C21 1.858(2) .
N1 C6 1.410(3) .
N1 C19 1.411(3) .
C1 C2 1.398(3) .
C1 C6 1.409(3) .
C2 C3 1.397(3) .
C2 H2 0.9500 .
C3 C4 1.393(3) .
C3 C7 1.506(3) .
C4 C5 1.382(3) .
C4 H4 0.9500 .
C5 C6 1.405(3) .
C5 H5 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.522(3) .
C8 C10 1.536(3) .
C8 H8 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.530(3) .
C11 C13 1.534(3) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.402(3) .
C14 C19 1.416(3) .
C15 C16 1.385(3) .
C15 H15 0.9500 .
C16 C17 1.393(3) .
C16 C20 1.507(3) .
C17 C18 1.389(3) .
C17 H17 0.9500 .
C18 C19 1.406(3) .
C18 H18 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C23 1.526(3) .
C21 C22 1.531(3) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.516(3) .
C24 C26 1.536(3) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.514(3) .
C28 H28 1.11(4) .
C29 C30 1.520(3) .
C29 C31 1.528(4) .
C29 C32 1.532(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.5185 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.5331 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.5331 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.5311 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
