#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:56:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716192.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_7716192
loop_
_publ_author_name
'Seno, Carlotta'
'Pokratath, Rohan'
'Unniram Parambil, Ajmal Roshan'
'Van den Eynden, Dietger'
'Dhaene, Evert'
'Prescimone, Alessandro'
'De Roo, Jonathan'
_publ_section_title
;
 Complexation and disproportionation of group 4 metal (alkoxy) halides
 with phosphine oxides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9862
_journal_page_last               9873
_journal_paper_doi               10.1039/d4dt01299b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H30 Cl4 O2 P2 Ti'
_chemical_formula_sum            'C36 H30 Cl4 O2 P2 Ti'
_chemical_formula_weight         746.24
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2dhp2p
_audit_creation_date             2023-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.086(2)
_cell_angle_beta                 108.255(2)
_cell_angle_gamma                92.847(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4279(3)
_cell_length_b                   9.5623(3)
_cell_length_c                   10.3638(3)
_cell_measurement_reflns_used    30055
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.90
_cell_measurement_theta_min      4.63
_cell_volume                     860.92(5)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
 3675 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15120
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.884
_diffrn_reflns_theta_min         4.625
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.096
_exptl_absorpt_correction_T_max  0.0006
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.170
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0137(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3038
_reflns_number_total             3380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01299b3.cif
_cod_data_source_block           cs148_150k
_cod_depositor_comments
'Adding full bibliography for 7716192--7716196.cif.'
_cod_database_code               7716192
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.581
_shelx_estimated_absorpt_t_min   0.335
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C6(H6), C12(H12), C14(H14), C11(H11), C3(H3), C18(H18),
 C10(H10), C4(H4), C5(H5), C9(H9), C17(H17), C15(H15), C16(H16)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_original_sample_id CS148
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   5.6
_stoe_evaluation_integration_b   -1.0
_stoe_evaluation_integration_ems 0.017
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 98.4
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 145.8
_stoe_evaluation_lana_max_2theta_desired 145.8
_stoe_evaluation_lana_mean_redundancy 4.5
_stoe_evaluation_lana_number_refls_after_or 15136
_stoe_evaluation_lana_number_refls_outliers 6338
_stoe_evaluation_lana_number_refls_total 21474
_stoe_evaluation_lana_number_refls_unique 3387
_stoe_evaluation_lana_number_refls_written 15136
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          15.9   31.3   46.7   62.1   77.5   92.9  108.3  123.7  139.1
#----------------------------------------------------------------------------
<Resolution>    4.71   2.70   1.92   1.46   1.23   1.07   0.95   0.87   0.83
N(total)          69    344    816   2617   4503   4532   3306   3483   1804
<Redundancy>     1.7    2.2    2.5    5.1    6.6    5.5    3.9    4.2    3.1
Complet. [%%]    97.3   99.1  100.0  100.0  100.0   99.7   99.2   98.6   91.9
<I/sigma>      283.9  139.1   83.9   46.6   33.8   27.5   19.7   11.7    6.5
R(int)         0.051  0.034  0.038  0.042  0.043  0.046  0.078  0.161  0.247
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     CS148_150K
_stoe_measurement_max_exposure_per_frame '10.0 s'
_stoe_measurement_mean_exposure_per_frame '9.7 s'
_stoe_measurement_min_exposure_per_frame '2.0 s'
_stoe_measurement_total_exposure_time '9.9 h'
_stoe_measurement_total_frame_number 3675
_stoe_measurement_total_run_number 34
_stoe_measurement_tube_power     '50.0 W'
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 0.500000 0.000000 0.000000 0.0600(4) Uani 1 2 d S . P . .
Cl1 Cl 0.67875(15) -0.14125(14) 0.09759(14) 0.0685(4) Uani 1 1 d . . . . .
Cl2 Cl 0.36050(15) -0.05037(15) 0.13914(14) 0.0699(4) Uani 1 1 d . . . . .
P1 P 0.73325(16) 0.27127(15) 0.25831(15) 0.0654(4) Uani 1 1 d . . . . .
O005 O 0.6086(4) 0.1674(4) 0.1449(4) 0.0669(9) Uani 1 1 d . . . . .
C13 C 0.6576(6) 0.4334(6) 0.3059(6) 0.0697(13) Uani 1 1 d . . . . .
C1 C 0.8876(6) 0.3103(6) 0.2002(6) 0.0675(13) Uani 1 1 d . . . . .
C7 C 0.8042(7) 0.1987(6) 0.4085(6) 0.0703(13) Uani 1 1 d . . . . .
C2 C 0.9571(7) 0.1959(6) 0.1492(7) 0.0751(15) Uani 1 1 d . . . . .
H2 H 0.920049 0.099657 0.143085 0.090 Uiso 1 1 calc R U . . .
C8 C 0.7043(7) 0.1157(7) 0.4451(6) 0.0779(15) Uani 1 1 d . . . . .
H8 H 0.601746 0.092503 0.387282 0.093 Uiso 1 1 calc R U . . .
C6 C 0.9425(7) 0.4506(6) 0.2090(7) 0.0770(15) Uani 1 1 d . . . . .
H6 H 0.894079 0.528945 0.240707 0.092 Uiso 1 1 calc R U . . .
C12 C 0.9572(7) 0.2280(6) 0.4907(6) 0.0783(15) Uani 1 1 d . . . . .
H12 H 1.026470 0.281856 0.464368 0.094 Uiso 1 1 calc R U . . .
C14 C 0.5587(7) 0.4843(6) 0.1997(7) 0.0750(15) Uani 1 1 d . . . . .
H14 H 0.531099 0.431163 0.105270 0.090 Uiso 1 1 calc R U . . .
C11 C 1.0057(8) 0.1763(7) 0.6123(6) 0.0837(18) Uani 1 1 d . . . . .
H11 H 1.108830 0.193799 0.668680 0.100 Uiso 1 1 calc R U . . .
C3 C 1.0769(7) 0.2216(7) 0.1087(7) 0.0804(16) Uani 1 1 d . . . . .
H3 H 1.121932 0.143078 0.071823 0.096 Uiso 1 1 calc R U . . .
C18 C 0.6965(7) 0.5105(7) 0.4445(7) 0.0789(16) Uani 1 1 d . . . . .
H18 H 0.761544 0.474370 0.517097 0.095 Uiso 1 1 calc R U . . .
C10 C 0.9034(8) 0.1002(7) 0.6499(7) 0.0843(18) Uani 1 1 d . . . . .
H10 H 0.936472 0.070179 0.735113 0.101 Uiso 1 1 calc R U . . .
C4 C 1.1349(8) 0.3620(7) 0.1205(7) 0.0864(17) Uani 1 1 d . . . . .
H4 H 1.220327 0.378990 0.093325 0.104 Uiso 1 1 calc R U . . .
C5 C 1.0693(8) 0.4757(7) 0.1711(8) 0.0898(19) Uani 1 1 d . . . . .
H5 H 1.109964 0.571627 0.180377 0.108 Uiso 1 1 calc R U . . .
C9 C 0.7565(8) 0.0668(7) 0.5681(7) 0.0842(17) Uani 1 1 d . . . . .
H9 H 0.689207 0.010328 0.594310 0.101 Uiso 1 1 calc R U . . .
C17 C 0.6395(8) 0.6418(7) 0.4771(8) 0.0882(18) Uani 1 1 d . . . . .
H17 H 0.666258 0.696166 0.571020 0.106 Uiso 1 1 calc R U . . .
C15 C 0.5003(8) 0.6130(6) 0.2322(8) 0.0830(17) Uani 1 1 d . . . . .
H15 H 0.431333 0.646867 0.160140 0.100 Uiso 1 1 calc R U . . .
C16 C 0.5421(8) 0.6900(7) 0.3669(8) 0.0892(19) Uani 1 1 d . . . . .
H16 H 0.504227 0.779272 0.387176 0.107 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-rcvdn 2023
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -5 30 0.1199
-19 -30 -22 0.1409
9 4 -15 0.1281
-15 8 10 0.3191
19 -16 30 0.2208
-30 5 -6 0.2027
23 30 22 0.1446
3 -2 -15 0.1482
30 5 -1 0.2191
-15 14 -15 0.2831
-15 -3 14 0.1795
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
Cl1 Ti1 Cl1 180.0 2_655 . ?
Cl1 Ti1 Cl2 90.11(5) . 2_655 ?
Cl1 Ti1 Cl2 90.11(5) 2_655 . ?
Cl1 Ti1 Cl2 89.89(5) . . ?
Cl1 Ti1 Cl2 89.89(5) 2_655 2_655 ?
Cl2 Ti1 Cl2 180.0 2_655 . ?
O005 Ti1 Cl1 90.19(11) 2_655 2_655 ?
O005 Ti1 Cl1 89.81(11) . 2_655 ?
O005 Ti1 Cl1 89.81(11) 2_655 . ?
O005 Ti1 Cl1 90.19(11) . . ?
O005 Ti1 Cl2 89.98(11) 2_655 2_655 ?
O005 Ti1 Cl2 89.98(11) . . ?
O005 Ti1 Cl2 90.02(11) 2_655 . ?
O005 Ti1 Cl2 90.02(11) . 2_655 ?
O005 Ti1 O005 180.0 2_655 . ?
O005 P1 C13 107.8(2) . . ?
O005 P1 C1 111.7(2) . . ?
O005 P1 C7 110.9(2) . . ?
C13 P1 C1 109.4(3) . . ?
C13 P1 C7 109.3(3) . . ?
C7 P1 C1 107.8(3) . . ?
P1 O005 Ti1 162.3(2) . . ?
C14 C13 P1 118.2(5) . . ?
C18 C13 P1 121.9(4) . . ?
C18 C13 C14 120.0(5) . . ?
C2 C1 P1 118.6(4) . . ?
C6 C1 P1 121.8(4) . . ?
C6 C1 C2 119.5(5) . . ?
C8 C7 P1 118.7(5) . . ?
C8 C7 C12 120.4(6) . . ?
C12 C7 P1 120.8(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2 119.9 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(6) . . ?
C9 C8 H8 120.4 . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.5(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C12 H12 120.7 . . ?
C11 C12 C7 118.7(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.1(6) . . ?
C17 C18 H18 120.0 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.7(6) . . ?
C9 C10 H10 119.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(7) . . ?
C10 C9 H9 120.0 . . ?
C18 C17 H17 121.0 . . ?
C16 C17 C18 118.1(6) . . ?
C16 C17 H17 121.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C17 C16 H16 119.0 . . ?
C15 C16 C17 122.0(6) . . ?
C15 C16 H16 119.0 . . ?
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 Cl1 2.3276(11) 2_655 ?
Ti1 Cl1 2.3276(11) . ?
Ti1 Cl2 2.3361(13) . ?
Ti1 Cl2 2.3361(13) 2_655 ?
Ti1 O005 1.932(4) . ?
Ti1 O005 1.932(4) 2_655 ?
P1 O005 1.510(4) . ?
P1 C13 1.780(6) . ?
P1 C1 1.791(6) . ?
P1 C7 1.789(6) . ?
C13 C14 1.394(8) . ?
C13 C18 1.393(8) . ?
C1 C2 1.397(8) . ?
C1 C6 1.388(8) . ?
C7 C8 1.391(8) . ?
C7 C12 1.405(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.395(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.401(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.408(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.359(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(9) . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.401(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(10) . ?
C16 H16 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C13 C14 C15 -178.2(5) . . . . ?
P1 C13 C18 C17 177.1(5) . . . . ?
P1 C1 C2 C3 -177.9(5) . . . . ?
P1 C1 C6 C5 175.7(5) . . . . ?
P1 C7 C8 C9 -175.5(5) . . . . ?
P1 C7 C12 C11 176.0(4) . . . . ?
O005 P1 C13 C14 -40.9(5) . . . . ?
O005 P1 C13 C18 140.2(5) . . . . ?
O005 P1 C1 C2 -56.7(5) . . . . ?
O005 P1 C1 C6 125.6(5) . . . . ?
O005 P1 C7 C8 -35.9(5) . . . . ?
O005 P1 C7 C12 145.9(5) . . . . ?
C13 P1 O005 Ti1 174.2(8) . . . . ?
C13 P1 C1 C2 -175.9(4) . . . . ?
C13 P1 C1 C6 6.3(6) . . . . ?
C13 P1 C7 C8 82.8(5) . . . . ?
C13 P1 C7 C12 -95.4(5) . . . . ?
C13 C14 C15 C16 1.2(10) . . . . ?
C13 C18 C17 C16 0.9(10) . . . . ?
C1 P1 O005 Ti1 54.0(8) . . . . ?
C1 P1 C13 C14 80.7(5) . . . . ?
C1 P1 C13 C18 -98.2(5) . . . . ?
C1 P1 C7 C8 -158.4(5) . . . . ?
C1 P1 C7 C12 23.4(5) . . . . ?
C1 C2 C3 C4 1.7(10) . . . . ?
C1 C6 C5 C4 2.5(10) . . . . ?
C7 P1 O005 Ti1 -66.2(8) . . . . ?
C7 P1 C13 C14 -161.5(5) . . . . ?
C7 P1 C13 C18 19.6(6) . . . . ?
C7 P1 C1 C2 65.4(5) . . . . ?
C7 P1 C1 C6 -112.4(5) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C7 C12 C11 C10 -0.9(9) . . . . ?
C2 C1 C6 C5 -2.0(9) . . . . ?
C2 C3 C4 C5 -1.2(11) . . . . ?
C8 C7 C12 C11 -2.2(9) . . . . ?
C6 C1 C2 C3 -0.1(9) . . . . ?
C12 C7 C8 C9 2.7(9) . . . . ?
C12 C11 C10 C9 3.4(10) . . . . ?
C14 C13 C18 C17 -1.8(10) . . . . ?
C14 C15 C16 C17 -2.2(11) . . . . ?
C11 C10 C9 C8 -2.9(10) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C18 C13 C14 C15 0.8(9) . . . . ?
C18 C17 C16 C15 1.1(11) . . . . ?
