#------------------------------------------------------------------------------
#$Date: 2022-10-27 02:15:47 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711561.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_7711561
loop_
_publ_author_name
'Webster, Leah'
'Krämer, Tobias'
'Chadwick, F. Mark'
_publ_section_title
;
 Synthesis and reactivity of titanium ‘POCOP’ pincer
 complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03291K
_journal_year                    2022
_chemical_formula_moiety         'C24 H45 O2 P2 Ti1'
_chemical_formula_sum            'C24 H45 O2 P2 Ti'
_chemical_formula_weight         475.47
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8481(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0280(2)
_cell_length_b                   12.6260(3)
_cell_length_c                   15.6016(3)
_cell_measurement_reflns_used    4014
_cell_measurement_temperature    173
_cell_measurement_theta_max      73
_cell_measurement_theta_min      4
_cell_volume                     2763.01(9)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.059
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8480
_diffrn_reflns_theta_full        73.775
_diffrn_reflns_theta_max         73.775
_diffrn_reflns_theta_min         4.207
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            'clear intense blue'
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0364
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5248
_refine_ls_number_restraints     425
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.0099086
_refine_ls_shift/su_mean         0.0010220
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 300. 386. 157. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0571
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0571
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4260
_reflns_number_total             5250
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.85
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0534
_oxford_refine_ls_scale          3.793(3)
_oxford_reflns_number_all        5248
_cod_data_source_file            d2dt03291k4.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C24 H45 O2 P2 Ti1'
_cod_database_code               7711561
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.9229(3) 0.2430(3) 0.5811(3) 0.0446 1.0000 Uani . . . . . .
C2 C 0.8646(3) 0.1075(3) 0.4099(3) 0.0482 1.0000 Uani . . . . . .
C3 C 0.6532(2) 0.2334(2) 0.56021(17) 0.0202 1.0000 Uani . . . . . .
C4 C 0.6071(2) 0.1767(2) 0.62426(17) 0.0207 1.0000 Uani . . . . . .
C5 C 0.5269(2) 0.2106(3) 0.66737(19) 0.0253 1.0000 Uani . . . . . .
C6 C 0.4861(2) 0.3067(3) 0.64396(19) 0.0271 1.0000 Uani . . . . . .
C7 C 0.5256(2) 0.3668(3) 0.57947(18) 0.0255 1.0000 Uani . . . . . .
C8 C 0.6073(2) 0.3297(2) 0.54052(18) 0.0215 1.0000 Uani . . . . . .
C9 C 0.8045(2) -0.0151(3) 0.6991(2) 0.0301 1.0000 Uani . . . . . .
C10 C 0.8156(3) 0.0831(3) 0.7570(2) 0.0415 1.0000 Uani . . . . . .
C11 C 0.9031(2) -0.0503(3) 0.6692(2) 0.0423 1.0000 Uani . . . . . .
C12 C 0.7567(3) -0.1032(3) 0.7501(2) 0.0426 1.0000 Uani . . . . . .
C13 C 0.6820(2) -0.0820(3) 0.5412(2) 0.0329 1.0000 Uani . . . . . .
C14 C 0.6356(3) -0.0281(3) 0.4633(2) 0.0429 1.0000 Uani . . . . . .
C15 C 0.7590(3) -0.1580(3) 0.5111(3) 0.0508 1.0000 Uani . . . . . .
C16 C 0.6043(3) -0.1424(3) 0.5889(2) 0.0464 1.0000 Uani . . . . . .
C17 C 0.8118(2) 0.4770(3) 0.4281(2) 0.0291 1.0000 Uani . . . . . .
C18 C 0.8227(3) 0.5061(3) 0.5237(2) 0.0421 1.0000 Uani . . . . . .
C19 C 0.7689(3) 0.5727(3) 0.3812(2) 0.0402 1.0000 Uani . . . . . .
C20 C 0.9107(2) 0.4516(3) 0.3921(3) 0.0442 1.0000 Uani . . . . . .
C21 C 0.6835(2) 0.3307(3) 0.3169(2) 0.0302 1.0000 Uani . . . . . .
C22 C 0.6075(3) 0.4113(3) 0.2901(2) 0.0445 1.0000 Uani . . . . . .
C23 C 0.7613(3) 0.3245(3) 0.2497(2) 0.0420 1.0000 Uani . . . . . .
C24 C 0.6347(3) 0.2223(3) 0.3241(2) 0.0405 1.0000 Uani . . . . . .
Ti1 Ti 0.79821(4) 0.19040(4) 0.51295(3) 0.0231 1.0000 Uani . . . . . .
P1 P 0.73547(5) 0.03040(6) 0.60347(5) 0.0222 1.0000 Uani . . . . . .
O1 O 0.63978(15) 0.07714(17) 0.65010(14) 0.0285 1.0000 Uani . . . . . .
O2 O 0.64333(14) 0.39585(17) 0.47668(13) 0.0260 1.0000 Uani . . . . . .
P2 P 0.73772(5) 0.35476(6) 0.42549(5) 0.0226 1.0000 Uani . . . . . .
H51 H 0.5024 0.1703 0.7107 0.0299 1.0000 Uiso R . . . . .
H61 H 0.4310 0.3299 0.6725 0.0330 1.0000 Uiso R . . . . .
H71 H 0.4987 0.4309 0.5622 0.0308 1.0000 Uiso R . . . . .
H101 H 0.7541 0.1037 0.7780 0.0616 1.0000 Uiso R . . . . .
H102 H 0.8569 0.0655 0.8040 0.0618 1.0000 Uiso R . . . . .
H103 H 0.8430 0.1413 0.7261 0.0615 1.0000 Uiso R . . . . .
H113 H 0.8968 -0.1141 0.6349 0.0639 1.0000 Uiso R . . . . .
H112 H 0.9430 -0.0651 0.7187 0.0637 1.0000 Uiso R . . . . .
H111 H 0.9335 0.0040 0.6347 0.0640 1.0000 Uiso R . . . . .
H121 H 0.7557 -0.1670 0.7164 0.0636 1.0000 Uiso R . . . . .
H122 H 0.7922 -0.1155 0.8021 0.0637 1.0000 Uiso R . . . . .
H123 H 0.6926 -0.0835 0.7633 0.0635 1.0000 Uiso R . . . . .
H141 H 0.5889 0.0231 0.4819 0.0647 1.0000 Uiso R . . . . .
H142 H 0.6839 0.0053 0.4295 0.0650 1.0000 Uiso R . . . . .
H143 H 0.6049 -0.0819 0.4291 0.0648 1.0000 Uiso R . . . . .
H153 H 0.7855 -0.1946 0.5591 0.0761 1.0000 Uiso R . . . . .
H152 H 0.8086 -0.1190 0.4823 0.0757 1.0000 Uiso R . . . . .
H151 H 0.7315 -0.2089 0.4719 0.0759 1.0000 Uiso R . . . . .
H161 H 0.6313 -0.1851 0.6330 0.0686 1.0000 Uiso R . . . . .
H162 H 0.5598 -0.0940 0.6136 0.0685 1.0000 Uiso R . . . . .
H163 H 0.5701 -0.1865 0.5505 0.0689 1.0000 Uiso R . . . . .
H183 H 0.8496 0.4483 0.5558 0.0624 1.0000 Uiso R . . . . .
H182 H 0.8652 0.5659 0.5296 0.0628 1.0000 Uiso R . . . . .
H181 H 0.7628 0.5253 0.5484 0.0626 1.0000 Uiso R . . . . .
H191 H 0.7688 0.5610 0.3209 0.0608 1.0000 Uiso R . . . . .
H192 H 0.8057 0.6354 0.3926 0.0606 1.0000 Uiso R . . . . .
H193 H 0.7051 0.5848 0.3989 0.0607 1.0000 Uiso R . . . . .
H201 H 0.9041 0.4399 0.3323 0.0666 1.0000 Uiso R . . . . .
H202 H 0.9525 0.5102 0.4027 0.0665 1.0000 Uiso R . . . . .
H203 H 0.9352 0.3879 0.4189 0.0667 1.0000 Uiso R . . . . .
H223 H 0.5591 0.4141 0.3325 0.0665 1.0000 Uiso R . . . . .
H222 H 0.6362 0.4800 0.2827 0.0667 1.0000 Uiso R . . . . .
H221 H 0.5797 0.3897 0.2365 0.0671 1.0000 Uiso R . . . . .
H231 H 0.8119 0.2768 0.2692 0.0627 1.0000 Uiso R . . . . .
H232 H 0.7872 0.3940 0.2405 0.0626 1.0000 Uiso R . . . . .
H233 H 0.7337 0.2972 0.1959 0.0631 1.0000 Uiso R . . . . .
H241 H 0.6815 0.1686 0.3377 0.0608 1.0000 Uiso R . . . . .
H242 H 0.5862 0.2244 0.3675 0.0609 1.0000 Uiso R . . . . .
H243 H 0.6054 0.2049 0.2704 0.0608 1.0000 Uiso R . . . . .
H11 H 0.9780 0.2181 0.5527 0.0534 1.0000 Uiso R . . . . .
H12 H 0.9223 0.2160 0.6379 0.0534 1.0000 Uiso R . . . . .
H13 H 0.9237 0.3182 0.5827 0.0534 1.0000 Uiso R . . . . .
H21 H 0.9319 0.1102 0.4172 0.0580 1.0000 Uiso R . . . . .
H22 H 0.8443 0.0357 0.4098 0.0580 1.0000 Uiso R . . . . .
H23 H 0.8471 0.1397 0.3570 0.0580 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ti1 . C1 . H11 . 109.4 no
Ti1 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
Ti1 . C1 . H13 . 109.5 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
Ti1 . C2 . H21 . 109.5 no
Ti1 . C2 . H22 . 109.4 no
H21 . C2 . H22 . 109.5 no
Ti1 . C2 . H23 . 109.4 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
C4 . C3 . C8 . 112.6(3) yes
C4 . C3 . Ti1 . 122.9(2) yes
C8 . C3 . Ti1 . 123.5(2) yes
C3 . C4 . C5 . 125.2(3) yes
C3 . C4 . O1 . 121.0(3) yes
C5 . C4 . O1 . 113.7(3) yes
C4 . C5 . C6 . 118.4(3) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 121.4 no
C5 . C6 . C7 . 120.2(3) yes
C5 . C6 . H61 . 119.0 no
C7 . C6 . H61 . 120.8 no
C6 . C7 . C8 . 118.4(3) yes
C6 . C7 . H71 . 121.5 no
C8 . C7 . H71 . 120.1 no
C3 . C8 . C7 . 125.1(3) yes
C3 . C8 . O2 . 120.2(2) yes
C7 . C8 . O2 . 114.8(3) yes
C10 . C9 . C11 . 109.1(3) yes
C10 . C9 . C12 . 108.8(3) yes
C11 . C9 . C12 . 110.6(3) yes
C10 . C9 . P1 . 105.6(2) yes
C11 . C9 . P1 . 107.9(2) yes
C12 . C9 . P1 . 114.6(2) yes
C9 . C10 . H101 . 109.4 no
C9 . C10 . H102 . 108.5 no
H101 . C10 . H102 . 109.7 no
C9 . C10 . H103 . 111.0 no
H101 . C10 . H103 . 109.4 no
H102 . C10 . H103 . 108.8 no
C9 . C11 . H113 . 109.5 no
C9 . C11 . H112 . 109.2 no
H113 . C11 . H112 . 109.2 no
C9 . C11 . H111 . 111.6 no
H113 . C11 . H111 . 108.4 no
H112 . C11 . H111 . 108.9 no
C9 . C12 . H121 . 109.1 no
C9 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.2 no
C9 . C12 . H123 . 110.1 no
H121 . C12 . H123 . 109.3 no
H122 . C12 . H123 . 109.7 no
C14 . C13 . C15 . 109.3(3) yes
C14 . C13 . C16 . 108.1(3) yes
C15 . C13 . C16 . 110.4(3) yes
C14 . C13 . P1 . 103.7(2) yes
C15 . C13 . P1 . 110.9(3) yes
C16 . C13 . P1 . 114.1(2) yes
C13 . C14 . H141 . 110.0 no
C13 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 110.9 no
C13 . C14 . H143 . 108.0 no
H141 . C14 . H143 . 109.8 no
H142 . C14 . H143 . 108.5 no
C13 . C15 . H153 . 109.5 no
C13 . C15 . H152 . 110.0 no
H153 . C15 . H152 . 109.7 no
C13 . C15 . H151 . 109.7 no
H153 . C15 . H151 . 108.8 no
H152 . C15 . H151 . 109.2 no
C13 . C16 . H161 . 110.8 no
C13 . C16 . H162 . 110.5 no
H161 . C16 . H162 . 109.1 no
C13 . C16 . H163 . 110.1 no
H161 . C16 . H163 . 108.6 no
H162 . C16 . H163 . 107.7 no
C18 . C17 . C19 . 107.9(3) yes
C18 . C17 . C20 . 109.0(3) yes
C19 . C17 . C20 . 109.9(3) yes
C18 . C17 . P2 . 105.4(2) yes
C19 . C17 . P2 . 115.4(2) yes
C20 . C17 . P2 . 109.0(2) yes
C17 . C18 . H183 . 110.9 no
C17 . C18 . H182 . 109.3 no
H183 . C18 . H182 . 108.0 no
C17 . C18 . H181 . 111.9 no
H183 . C18 . H181 . 108.9 no
H182 . C18 . H181 . 107.9 no
C17 . C19 . H191 . 110.2 no
C17 . C19 . H192 . 110.8 no
H191 . C19 . H192 . 107.7 no
C17 . C19 . H193 . 110.7 no
H191 . C19 . H193 . 108.8 no
H192 . C19 . H193 . 108.6 no
C17 . C20 . H201 . 108.4 no
C17 . C20 . H202 . 109.2 no
H201 . C20 . H202 . 109.9 no
C17 . C20 . H203 . 109.4 no
H201 . C20 . H203 . 109.0 no
H202 . C20 . H203 . 110.9 no
C22 . C21 . C23 . 110.4(3) yes
C22 . C21 . C24 . 107.7(3) yes
C23 . C21 . C24 . 109.2(3) yes
C22 . C21 . P2 . 114.3(2) yes
C23 . C21 . P2 . 110.2(2) yes
C24 . C21 . P2 . 104.7(2) yes
C21 . C22 . H223 . 109.6 no
C21 . C22 . H222 . 110.0 no
H223 . C22 . H222 . 110.6 no
C21 . C22 . H221 . 108.9 no
H223 . C22 . H221 . 109.3 no
H222 . C22 . H221 . 108.5 no
C21 . C23 . H231 . 109.9 no
C21 . C23 . H232 . 109.4 no
H231 . C23 . H232 . 109.6 no
C21 . C23 . H233 . 109.1 no
H231 . C23 . H233 . 109.0 no
H232 . C23 . H233 . 109.9 no
C21 . C24 . H241 . 109.9 no
C21 . C24 . H242 . 110.2 no
H241 . C24 . H242 . 110.3 no
C21 . C24 . H243 . 109.2 no
H241 . C24 . H243 . 108.3 no
H242 . C24 . H243 . 108.8 no
C3 . Ti1 . C2 . 140.53(14) yes
C3 . Ti1 . C1 . 120.07(14) yes
C2 . Ti1 . C1 . 99.38(16) yes
C3 . Ti1 . P1 . 72.30(8) yes
C2 . Ti1 . P1 . 100.41(12) yes
C1 . Ti1 . P1 . 104.48(10) yes
C3 . Ti1 . P2 . 71.99(8) yes
C2 . Ti1 . P2 . 97.89(12) yes
C1 . Ti1 . P2 . 105.61(11) yes
P1 . Ti1 . P2 . 141.44(3) yes
C13 . P1 . C9 . 112.48(16) yes
C13 . P1 . Ti1 . 116.09(11) yes
C9 . P1 . Ti1 . 119.70(11) yes
C13 . P1 . O1 . 100.26(14) yes
C9 . P1 . O1 . 100.06(13) yes
Ti1 . P1 . O1 . 104.13(8) yes
C4 . O1 . P1 . 117.50(18) yes
C8 . O2 . P2 . 117.37(18) yes
C21 . P2 . C17 . 111.95(15) yes
C21 . P2 . Ti1 . 117.85(11) yes
C17 . P2 . Ti1 . 118.01(11) yes
C21 . P2 . O2 . 99.91(13) yes
C17 . P2 . O2 . 100.46(13) yes
Ti1 . P2 . O2 . 104.75(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . Ti1 . 2.138(4) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . Ti1 . 2.143(4) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C2 . H23 . 0.950 no
C3 . C4 . 1.395(4) yes
C3 . C8 . 1.407(4) yes
C3 . Ti1 . 2.241(3) yes
C4 . C5 . 1.387(4) yes
C4 . O1 . 1.396(4) yes
C5 . C6 . 1.388(4) yes
C5 . H51 . 0.917 no
C6 . C7 . 1.383(4) yes
C6 . H61 . 0.944 no
C7 . C8 . 1.387(4) yes
C7 . H71 . 0.932 no
C8 . O2 . 1.400(3) yes
C9 . C10 . 1.541(5) yes
C9 . C11 . 1.533(5) yes
C9 . C12 . 1.528(5) yes
C9 . P1 . 1.858(3) yes
C10 . H101 . 0.964 no
C10 . H102 . 0.954 no
C10 . H103 . 0.961 no
C11 . H113 . 0.970 no
C11 . H112 . 0.965 no
C11 . H111 . 0.975 no
C12 . H121 . 0.962 no
C12 . H122 . 0.958 no
C12 . H123 . 0.958 no
C13 . C14 . 1.530(5) yes
C13 . C15 . 1.524(5) yes
C13 . C16 . 1.532(5) yes
C13 . P1 . 1.871(3) yes
C14 . H141 . 0.968 no
C14 . H142 . 0.962 no
C14 . H143 . 0.962 no
C15 . H153 . 0.952 no
C15 . H152 . 0.968 no
C15 . H151 . 0.964 no
C16 . H161 . 0.949 no
C16 . H162 . 0.959 no
C16 . H163 . 0.943 no
C17 . C18 . 1.542(5) yes
C17 . C19 . 1.530(5) yes
C17 . C20 . 1.539(4) yes
C17 . P2 . 1.861(3) yes
C18 . H183 . 0.959 no
C18 . H182 . 0.964 no
C18 . H181 . 0.961 no
C19 . H191 . 0.953 no
C19 . H192 . 0.961 no
C19 . H193 . 0.954 no
C20 . H201 . 0.948 no
C20 . H202 . 0.956 no
C20 . H203 . 0.967 no
C21 . C22 . 1.528(5) yes
C21 . C23 . 1.527(4) yes
C21 . C24 . 1.535(5) yes
C21 . P2 . 1.872(3) yes
C22 . H223 . 0.957 no
C22 . H222 . 0.964 no
C22 . H221 . 0.958 no
C23 . H231 . 0.976 no
C23 . H232 . 0.960 no
C23 . H233 . 0.982 no
C24 . H241 . 0.965 no
C24 . H242 . 0.968 no
C24 . H243 . 0.953 no
Ti1 . P1 . 2.6243(9) yes
Ti1 . P2 . 2.6180(9) yes
P1 . O1 . 1.646(2) yes
O2 . P2 . 1.641(2) yes
