#------------------------------------------------------------------------------
#$Date: 2022-10-27 02:15:47 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711567.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_7711567
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         'C28 H44 Cl O2 P2 Ti'
_chemical_formula_sum            'C28 H44 Cl O2 P2 Ti'
_chemical_formula_weight         557.96
_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                 98.601(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3936(3)
_cell_length_b                   12.7200(3)
_cell_length_c                   15.5084(4)
_cell_measurement_reflns_used    13487
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     3002.50(12)
_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_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_unetI/netI     0.060
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41186
_diffrn_reflns_theta_full        28.388
_diffrn_reflns_theta_max         28.388
_diffrn_reflns_theta_min         2.579
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0007251
_refine_ls_shift/su_mean         0.0000500
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 1.85P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1009
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0951
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5162
_reflns_number_total             6774
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.01
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0627
_oxford_refine_ls_scale          4.83(5)
_oxford_reflns_number_all        6774
_oxford_structure_analysis_title 'T-2\FMC2113_autored.cif_od At 14:41 on 17/10'
_cod_data_source_file            d2dt03291k4.cif
_cod_data_source_block           6
_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_database_code               7711567
_oxford_refine_reflns_threshold_expression_ref I>-10.0\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 0.58065(12) 0.17597(15) 0.85717(12) 0.0222 1.0000 Uani . . . . . .
C2 C 0.58203(13) 0.26043(17) 0.91541(13) 0.0279 1.0000 Uani . . . . . .
C3 C 0.64404(14) 0.27481(18) 0.98889(14) 0.0333 1.0000 Uani . . . . . .
C4 C 0.70967(14) 0.20133(18) 1.00758(14) 0.0339 1.0000 Uani . . . . . .
C5 C 0.71276(14) 0.11534(18) 0.95435(14) 0.0328 1.0000 Uani . . . . . .
C6 C 0.64911(13) 0.10496(15) 0.88159(13) 0.0240 1.0000 Uani . . . . . .
C7 C 0.41946(15) 0.45569(17) 0.78087(15) 0.0338 1.0000 Uani . . . . . .
C8 C 0.39393(18) 0.53640(19) 0.84540(17) 0.0446 1.0000 Uani . . . . . .
C9 C 0.35063(19) 0.4529(2) 0.69860(16) 0.0503 1.0000 Uani . . . . . .
C10 C 0.50809(19) 0.4884(2) 0.7547(2) 0.0585 1.0000 Uani . . . . . .
C11 C 0.34564(17) 0.2825(2) 0.88925(17) 0.0448 1.0000 Uani . . . . . .
C12 C 0.3445(3) 0.3492(3) 0.9720(2) 0.0809 1.0000 Uani . . . . . .
C13 C 0.25652(17) 0.2855(3) 0.8322(2) 0.0719 1.0000 Uani . . . . . .
C14 C 0.36609(19) 0.1682(2) 0.91749(18) 0.0511 1.0000 Uani . . . . . .
C15 C 0.65799(16) -0.0293(2) 0.66092(15) 0.0424 1.0000 Uani . . . . . .
C16 C 0.73104(18) 0.0530(3) 0.6753(2) 0.0620 1.0000 Uani . . . . . .
C17 C 0.7003(2) -0.1387(3) 0.6654(2) 0.0681 1.0000 Uani . . . . . .
C18 C 0.6028(2) -0.0129(3) 0.57110(17) 0.0642 1.0000 Uani . . . . . .
C19 C 0.52850(17) -0.12314(19) 0.77449(18) 0.0456 1.0000 Uani . . . . . .
C20 C 0.46973(19) -0.0862(2) 0.8399(2) 0.0593 1.0000 Uani . . . . . .
C21 C 0.47173(19) -0.1683(2) 0.6932(2) 0.0661 1.0000 Uani . . . . . .
C22 C 0.5907(2) -0.2084(2) 0.8193(2) 0.0657 1.0000 Uani . . . . . .
C23 C 0.52667(14) 0.25234(16) 0.63055(13) 0.0271 1.0000 Uani . . . . . .
C24 C 0.47462(16) 0.27895(17) 0.55182(14) 0.0339 1.0000 Uani . . . . . .
C25 C 0.5050(2) 0.3465(2) 0.49220(16) 0.0501 1.0000 Uani . . . . . .
C26 C 0.5888(2) 0.3874(2) 0.50935(19) 0.0580 1.0000 Uani . . . . . .
C27 C 0.64206(19) 0.3622(2) 0.58494(19) 0.0510 1.0000 Uani . . . . . .
C28 C 0.61131(15) 0.29678(19) 0.64440(16) 0.0381 1.0000 Uani . . . . . .
Ti1 Ti 0.48772(2) 0.16649(3) 0.73391(2) 0.0203 1.0000 Uani . . . . . .
Cl1 Cl 0.35312(3) 0.10106(5) 0.66963(4) 0.0384 1.0000 Uani . . . . . .
P2 P 0.58512(3) -0.00270(4) 0.74400(4) 0.0257 1.0000 Uani . . . . . .
O2 O 0.65655(10) 0.01456(11) 0.83247(9) 0.0309 1.0000 Uani . . . . . .
O1 O 0.51702(11) 0.33830(13) 0.90303(10) 0.0440 1.0000 Uani . . . . . .
P1 P 0.43410(3) 0.31948(4) 0.82510(4) 0.0265 1.0000 Uani . . . . . .
H31 H 0.6409 0.3343 1.0251 0.0406 1.0000 Uiso R . . . . .
H41 H 0.7515 0.2100 1.0577 0.0389 1.0000 Uiso R . . . . .
H51 H 0.7575 0.0630 0.9659 0.0387 1.0000 Uiso R . . . . .
H82 H 0.4351 0.5322 0.8987 0.0702 1.0000 Uiso R . . . . .
H81 H 0.3971 0.6035 0.8204 0.0691 1.0000 Uiso R . . . . .
H83 H 0.3336 0.5240 0.8552 0.0696 1.0000 Uiso R . . . . .
H93 H 0.3687 0.4054 0.6559 0.0725 1.0000 Uiso R . . . . .
H91 H 0.3458 0.5228 0.6745 0.0732 1.0000 Uiso R . . . . .
H92 H 0.2918 0.4330 0.7136 0.0735 1.0000 Uiso R . . . . .
H101 H 0.5244 0.4390 0.7136 0.0880 1.0000 Uiso R . . . . .
H102 H 0.5511 0.4916 0.8081 0.0882 1.0000 Uiso R . . . . .
H103 H 0.5001 0.5567 0.7282 0.0879 1.0000 Uiso R . . . . .
H123 H 0.4045 0.3553 1.0022 0.1231 1.0000 Uiso R . . . . .
H121 H 0.3085 0.3140 1.0060 0.1213 1.0000 Uiso R . . . . .
H122 H 0.3187 0.4162 0.9545 0.1220 1.0000 Uiso R . . . . .
H131 H 0.2553 0.2489 0.7762 0.1070 1.0000 Uiso R . . . . .
H132 H 0.2127 0.2541 0.8628 0.1068 1.0000 Uiso R . . . . .
H133 H 0.2393 0.3576 0.8192 0.1067 1.0000 Uiso R . . . . .
H142 H 0.3627 0.1216 0.8679 0.0757 1.0000 Uiso R . . . . .
H143 H 0.4231 0.1619 0.9522 0.0763 1.0000 Uiso R . . . . .
H141 H 0.3240 0.1446 0.9524 0.0755 1.0000 Uiso R . . . . .
H161 H 0.7078 0.1237 0.6722 0.0868 1.0000 Uiso R . . . . .
H162 H 0.7670 0.0427 0.7319 0.0868 1.0000 Uiso R . . . . .
H163 H 0.7671 0.0450 0.6310 0.0868 1.0000 Uiso R . . . . .
H172 H 0.6546 -0.1899 0.6488 0.0972 1.0000 Uiso R . . . . .
H173 H 0.7296 -0.1530 0.7243 0.0968 1.0000 Uiso R . . . . .
H171 H 0.7428 -0.1386 0.6261 0.0968 1.0000 Uiso R . . . . .
H181 H 0.5535 -0.0601 0.5632 0.0981 1.0000 Uiso R . . . . .
H183 H 0.6382 -0.0249 0.5266 0.0973 1.0000 Uiso R . . . . .
H182 H 0.5805 0.0586 0.5657 0.0975 1.0000 Uiso R . . . . .
H202 H 0.5050 -0.0543 0.8905 0.0864 1.0000 Uiso R . . . . .
H201 H 0.4391 -0.1466 0.8587 0.0869 1.0000 Uiso R . . . . .
H203 H 0.4272 -0.0352 0.8125 0.0868 1.0000 Uiso R . . . . .
H211 H 0.5101 -0.1962 0.6554 0.0995 1.0000 Uiso R . . . . .
H213 H 0.4362 -0.2235 0.7110 0.0988 1.0000 Uiso R . . . . .
H212 H 0.4346 -0.1133 0.6644 0.0984 1.0000 Uiso R . . . . .
H222 H 0.6190 -0.2382 0.7744 0.0988 1.0000 Uiso R . . . . .
H221 H 0.6333 -0.1759 0.8654 0.0990 1.0000 Uiso R . . . . .
H223 H 0.5565 -0.2622 0.8419 0.0990 1.0000 Uiso R . . . . .
H241 H 0.4160 0.2493 0.5392 0.0417 1.0000 Uiso R . . . . .
H251 H 0.4676 0.3639 0.4397 0.0574 1.0000 Uiso R . . . . .
H261 H 0.6084 0.4322 0.4706 0.0735 1.0000 Uiso R . . . . .
H271 H 0.7007 0.3908 0.5974 0.0607 1.0000 Uiso R . . . . .
H281 H 0.6502 0.2821 0.6986 0.0457 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 0.0033 0.0016 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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 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 0.1023 0.0942 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 0.2776 0.4457 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
C2 . C1 . C6 . 112.51(17) yes
C2 . C1 . Ti1 . 122.95(14) yes
C6 . C1 . Ti1 . 124.27(14) yes
C1 . C2 . C3 . 125.00(19) yes
C1 . C2 . O1 . 120.80(18) yes
C3 . C2 . O1 . 114.19(18) yes
C2 . C3 . C4 . 118.6(2) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 121.2 no
C3 . C4 . C5 . 120.28(19) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 120.6 no
C4 . C5 . C6 . 118.74(19) yes
C4 . C5 . H51 . 122.0 no
C6 . C5 . H51 . 119.3 no
C1 . C6 . C5 . 124.91(18) yes
C1 . C6 . O2 . 120.38(17) yes
C5 . C6 . O2 . 114.70(17) yes
C8 . C7 . C9 . 110.4(2) yes
C8 . C7 . C10 . 108.5(2) yes
C9 . C7 . C10 . 108.5(2) yes
C8 . C7 . P1 . 114.38(17) yes
C9 . C7 . P1 . 108.36(16) yes
C10 . C7 . P1 . 106.58(16) yes
C7 . C8 . H82 . 109.0 no
C7 . C8 . H81 . 107.8 no
H82 . C8 . H81 . 109.6 no
C7 . C8 . H83 . 109.7 no
H82 . C8 . H83 . 112.1 no
H81 . C8 . H83 . 108.6 no
C7 . C9 . H93 . 110.5 no
C7 . C9 . H91 . 107.7 no
H93 . C9 . H91 . 108.9 no
C7 . C9 . H92 . 110.5 no
H93 . C9 . H92 . 111.4 no
H91 . C9 . H92 . 107.7 no
C7 . C10 . H101 . 109.3 no
C7 . C10 . H102 . 107.5 no
H101 . C10 . H102 . 112.3 no
C7 . C10 . H103 . 107.2 no
H101 . C10 . H103 . 109.7 no
H102 . C10 . H103 . 110.5 no
C12 . C11 . C13 . 110.5(2) yes
C12 . C11 . C14 . 108.1(2) yes
C13 . C11 . C14 . 108.6(2) yes
C12 . C11 . P1 . 113.9(2) yes
C13 . C11 . P1 . 110.58(18) yes
C14 . C11 . P1 . 104.85(16) yes
C11 . C12 . H123 . 108.4 no
C11 . C12 . H121 . 106.6 no
H123 . C12 . H121 . 111.5 no
C11 . C12 . H122 . 107.9 no
H123 . C12 . H122 . 112.9 no
H121 . C12 . H122 . 109.2 no
C11 . C13 . H131 . 113.5 no
C11 . C13 . H132 . 109.8 no
H131 . C13 . H132 . 108.4 no
C11 . C13 . H133 . 110.0 no
H131 . C13 . H133 . 107.2 no
H132 . C13 . H133 . 107.7 no
C11 . C14 . H142 . 111.6 no
C11 . C14 . H143 . 111.6 no
H142 . C14 . H143 . 109.4 no
C11 . C14 . H141 . 109.4 no
H142 . C14 . H141 . 107.5 no
H143 . C14 . H141 . 107.2 no
C16 . C15 . C17 . 108.5(2) yes
C16 . C15 . C18 . 109.6(3) yes
C17 . C15 . C18 . 109.8(2) yes
C16 . C15 . P2 . 106.31(17) yes
C17 . C15 . P2 . 115.4(2) yes
C18 . C15 . P2 . 107.15(17) yes
C15 . C16 . H161 . 111.8 no
C15 . C16 . H162 . 110.3 no
H161 . C16 . H162 . 109.1 no
C15 . C16 . H163 . 108.5 no
H161 . C16 . H163 . 108.3 no
H162 . C16 . H163 . 108.7 no
C15 . C17 . H172 . 108.2 no
C15 . C17 . H173 . 110.3 no
H172 . C17 . H173 . 110.0 no
C15 . C17 . H171 . 107.1 no
H172 . C17 . H171 . 111.7 no
H173 . C17 . H171 . 109.5 no
C15 . C18 . H181 . 110.5 no
C15 . C18 . H183 . 109.7 no
H181 . C18 . H183 . 109.5 no
C15 . C18 . H182 . 110.3 no
H181 . C18 . H182 . 108.1 no
H183 . C18 . H182 . 108.7 no
C20 . C19 . C21 . 109.8(2) yes
C20 . C19 . C22 . 107.9(2) yes
C21 . C19 . C22 . 110.2(2) yes
C20 . C19 . P2 . 105.15(17) yes
C21 . C19 . P2 . 109.3(2) yes
C22 . C19 . P2 . 114.27(19) yes
C19 . C20 . H202 . 110.4 no
C19 . C20 . H201 . 108.5 no
H202 . C20 . H201 . 108.9 no
C19 . C20 . H203 . 110.0 no
H202 . C20 . H203 . 109.4 no
H201 . C20 . H203 . 109.5 no
C19 . C21 . H211 . 108.3 no
C19 . C21 . H213 . 108.6 no
H211 . C21 . H213 . 109.7 no
C19 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 111.0 no
H213 . C21 . H212 . 109.9 no
C19 . C22 . H222 . 105.7 no
C19 . C22 . H221 . 109.5 no
H222 . C22 . H221 . 111.7 no
C19 . C22 . H223 . 109.1 no
H222 . C22 . H223 . 108.6 no
H221 . C22 . H223 . 112.0 no
C24 . C23 . C28 . 115.6(2) yes
C24 . C23 . Ti1 . 126.93(16) yes
C28 . C23 . Ti1 . 117.13(16) yes
C23 . C24 . C25 . 121.6(2) yes
C23 . C24 . H241 . 118.5 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 120.1(2) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 120.4 no
C25 . C26 . C27 . 120.1(2) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 119.6(2) yes
C26 . C27 . H271 . 120.5 no
C28 . C27 . H271 . 119.8 no
C23 . C28 . C27 . 122.9(2) yes
C23 . C28 . H281 . 119.3 no
C27 . C28 . H281 . 117.7 no
C1 . Ti1 . C23 . 114.18(8) yes
C1 . Ti1 . Cl1 . 144.36(5) yes
C23 . Ti1 . Cl1 . 101.39(6) yes
C1 . Ti1 . P2 . 72.68(5) yes
C23 . Ti1 . P2 . 104.31(6) yes
Cl1 . Ti1 . P2 . 101.43(2) yes
C1 . Ti1 . P1 . 72.99(5) yes
C23 . Ti1 . P1 . 100.10(6) yes
Cl1 . Ti1 . P1 . 99.56(2) yes
P2 . Ti1 . P1 . 143.72(2) yes
C15 . P2 . C19 . 112.36(12) yes
C15 . P2 . Ti1 . 120.51(8) yes
C19 . P2 . Ti1 . 114.04(8) yes
C15 . P2 . O2 . 101.85(9) yes
C19 . P2 . O2 . 100.30(10) yes
Ti1 . P2 . O2 . 104.28(5) yes
C6 . O2 . P2 . 117.92(12) yes
C2 . O1 . P1 . 117.35(13) yes
C7 . P1 . C11 . 111.93(11) yes
C7 . P1 . Ti1 . 121.60(7) yes
C11 . P1 . Ti1 . 114.61(8) yes
C7 . P1 . O1 . 99.99(10) yes
C11 . P1 . O1 . 101.18(11) yes
Ti1 . P1 . O1 . 103.53(6) 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 . C2 . 1.402(3) yes
C1 . C6 . 1.397(3) yes
C1 . Ti1 . 2.2129(19) yes
C2 . C3 . 1.385(3) yes
C2 . O1 . 1.401(2) yes
C3 . C4 . 1.375(3) yes
C3 . H31 . 0.948 no
C4 . C5 . 1.375(3) yes
C4 . H41 . 0.939 no
C5 . C6 . 1.386(3) yes
C5 . H51 . 0.955 no
C6 . O2 . 1.394(2) yes
C7 . C8 . 1.526(3) yes
C7 . C9 . 1.532(3) yes
C7 . C10 . 1.538(3) yes
C7 . P1 . 1.865(2) yes
C8 . H82 . 0.965 no
C8 . H81 . 0.942 no
C8 . H83 . 0.975 no
C9 . H93 . 0.968 no
C9 . H91 . 0.963 no
C9 . H92 . 1.000 no
C10 . H101 . 0.955 no
C10 . H102 . 0.981 no
C10 . H103 . 0.961 no
C11 . C12 . 1.542(4) yes
C11 . C13 . 1.518(4) yes
C11 . C14 . 1.537(3) yes
C11 . P1 . 1.863(2) yes
C12 . H123 . 0.973 no
C12 . H121 . 0.936 no
C12 . H122 . 0.962 no
C13 . H131 . 0.983 no
C13 . H132 . 0.967 no
C13 . H133 . 0.968 no
C14 . H142 . 0.965 no
C14 . H143 . 0.961 no
C14 . H141 . 0.952 no
C15 . C16 . 1.528(4) yes
C15 . C17 . 1.534(4) yes
C15 . C18 . 1.533(3) yes
C15 . P2 . 1.862(2) yes
C16 . H161 . 0.967 no
C16 . H162 . 0.973 no
C16 . H163 . 0.952 no
C17 . H172 . 0.965 no
C17 . H173 . 0.973 no
C17 . H171 . 0.959 no
C18 . H181 . 0.962 no
C18 . H183 . 0.953 no
C18 . H182 . 0.971 no
C19 . C20 . 1.530(4) yes
C19 . C21 . 1.534(4) yes
C19 . C22 . 1.542(4) yes
C19 . P2 . 1.858(3) yes
C20 . H202 . 0.974 no
C20 . H201 . 0.969 no
C20 . H203 . 0.972 no
C21 . H211 . 0.961 no
C21 . H213 . 0.955 no
C21 . H212 . 0.969 no
C22 . H222 . 0.954 no
C22 . H221 . 0.986 no
C22 . H223 . 0.962 no
C23 . C24 . 1.398(3) yes
C23 . C28 . 1.407(3) yes
C23 . Ti1 . 2.100(2) yes
C24 . C25 . 1.393(3) yes
C24 . H241 . 0.970 no
C25 . C26 . 1.380(4) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.364(4) yes
C26 . H261 . 0.913 no
C27 . C28 . 1.377(3) yes
C27 . H271 . 0.966 no
C28 . H281 . 0.974 no
Ti1 . Cl1 . 2.3156(6) yes
Ti1 . P2 . 2.6141(6) yes
Ti1 . P1 . 2.6109(6) yes
P2 . O2 . 1.6396(14) yes
O1 . P1 . 1.6388(16) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 . H101 . C28 . 161 0.96 2.58 3.494(4) yes
C22 . H222 . C17 . 127 0.95 2.58 3.245(4) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 1 1 x .
0 0 2 x .
2 0 0 x .
-1 1 2 x .
2 1 1 x .
11 10 9 x .
