#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:14:23 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705365.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_7705365
loop_
_publ_author_name
'Ziółkowska, Aleksandra'
'Szynkiewicz, Natalia'
'Pikies, Jerzy'
'Ponikiewski, Łukasz'
_publ_section_title
;
 Synthesis of compounds with C-P-P and C[double bond, length as m-dash]P-P
 bond systems based on the phospha-Wittig reaction.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13635
_journal_page_last               13646
_journal_paper_doi               10.1039/d0dt02728f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C45  H56  Cl1  N2  O2  Ti1'
_chemical_formula_sum            'C45 H56 Cl N2 O2 Ti'
_chemical_formula_weight         740.26
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-12-19T12:52:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.543(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3918(7)
_cell_length_b                   10.7850(3)
_cell_length_c                   21.7583(9)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      2.34
_cell_measurement_wavelength     0.71073
_cell_volume                     4012.3(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      ' 130 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20254
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9557
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0
_reflns_number_gt                5158
_reflns_number_total             9557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02728f2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7705360--7705366.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705365
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
C1 C 0.58395(15) 0.3941(3) 0.82049(13) 0.0235(7) Uani 1 1 d . . . . .
C2 C 0.57250(15) 0.3980(3) 0.88282(13) 0.0244(7) Uani 1 1 d . . . . .
C3 C 0.61543(16) 0.4836(3) 0.92314(14) 0.0291(8) Uani 1 1 d . . . . .
H3 H 0.608444 0.487172 0.9654 0.035 Uiso 1 1 calc R U . . .
C4 C 0.66756(17) 0.5629(3) 0.90334(15) 0.0351(8) Uani 1 1 d . . . . .
H4 H 0.697779 0.618438 0.93196 0.042 Uiso 1 1 calc R U . . .
C5 C 0.67566(17) 0.5613(3) 0.84132(15) 0.0349(8) Uani 1 1 d . . . . .
H5 H 0.711142 0.617199 0.827535 0.042 Uiso 1 1 calc R U . . .
C6 C 0.63321(16) 0.4798(3) 0.79874(14) 0.0278(7) Uani 1 1 d . . . . .
C7 C 0.51221(16) 0.3165(3) 0.90681(13) 0.0254(7) Uani 1 1 d . . . . .
H7 H 0.493785 0.251758 0.874577 0.03 Uiso 1 1 calc R U . . .
C8 C 0.54546(18) 0.2507(3) 0.96878(14) 0.0346(8) Uani 1 1 d . . . . .
H8A H 0.504461 0.200108 0.981816 0.052 Uiso 1 1 calc R U . . .
H8B H 0.589165 0.197301 0.962943 0.052 Uiso 1 1 calc R U . . .
H8C H 0.563935 0.312709 1.001018 0.052 Uiso 1 1 calc R U . . .
C9 C 0.44186(16) 0.3963(3) 0.91495(14) 0.0308(8) Uani 1 1 d . . . . .
H9A H 0.403085 0.344539 0.930303 0.046 Uiso 1 1 calc R U . . .
H9B H 0.45916 0.462596 0.94511 0.046 Uiso 1 1 calc R U . . .
H9C H 0.418342 0.432763 0.874625 0.046 Uiso 1 1 calc R U . . .
C10 C 0.64284(17) 0.4803(3) 0.73031(13) 0.0304(8) Uani 1 1 d . . . . .
H10 H 0.593659 0.445665 0.705096 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7099(2) 0.3962(4) 0.72000(16) 0.0462(10) Uani 1 1 d . . . . .
H11A H 0.714601 0.398433 0.67582 0.069 Uiso 1 1 calc R U . . .
H11B H 0.758777 0.425199 0.745751 0.069 Uiso 1 1 calc R U . . .
H11C H 0.699325 0.311082 0.731817 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6527(2) 0.6118(4) 0.70650(16) 0.0435(9) Uani 1 1 d . . . . .
H12A H 0.6089 0.663409 0.713749 0.065 Uiso 1 1 calc R U . . .
H12B H 0.701903 0.647015 0.728876 0.065 Uiso 1 1 calc R U . . .
H12C H 0.653744 0.609075 0.661634 0.065 Uiso 1 1 calc R U . . .
C13 C 0.42968(15) 0.1812(3) 0.59749(13) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.47710(17) 0.2208(3) 0.55518(13) 0.0256(7) Uani 1 1 d . . . . .
C15 C 0.44649(18) 0.2177(3) 0.49179(14) 0.0311(8) Uani 1 1 d . . . . .
H15 H 0.478127 0.243843 0.46295 0.037 Uiso 1 1 calc R U . . .
C16 C 0.37103(18) 0.1775(3) 0.46939(14) 0.0324(8) Uani 1 1 d . . . . .
H16 H 0.350856 0.176688 0.42576 0.039 Uiso 1 1 calc R U . . .
C17 C 0.32548(17) 0.1384(3) 0.51150(14) 0.0299(8) Uani 1 1 d . . . . .
H17 H 0.273885 0.109901 0.496052 0.036 Uiso 1 1 calc R U . . .
C18 C 0.35254(16) 0.1395(3) 0.57563(14) 0.0253(7) Uani 1 1 d . . . . .
C19 C 0.55997(16) 0.2681(3) 0.57780(14) 0.0266(7) Uani 1 1 d . . . . .
H19 H 0.57352 0.254451 0.623973 0.032 Uiso 1 1 calc R U . . .
C20 C 0.62064(19) 0.1978(4) 0.54686(18) 0.0443(10) Uani 1 1 d . . . . .
H20A H 0.673021 0.230896 0.562594 0.066 Uiso 1 1 calc R U . . .
H20B H 0.619374 0.109389 0.556996 0.066 Uiso 1 1 calc R U . . .
H20C H 0.60788 0.208689 0.501413 0.066 Uiso 1 1 calc R U . . .
C21 C 0.56516(18) 0.4067(3) 0.56552(15) 0.0340(8) Uani 1 1 d . . . . .
H21A H 0.618846 0.435244 0.580385 0.051 Uiso 1 1 calc R U . . .
H21B H 0.550472 0.422597 0.520551 0.051 Uiso 1 1 calc R U . . .
H21C H 0.529508 0.451468 0.587724 0.051 Uiso 1 1 calc R U . . .
C22 C 0.29975(17) 0.0958(3) 0.61907(15) 0.0320(8) Uani 1 1 d . . . . .
H22 H 0.329668 0.101198 0.662845 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2753(2) -0.0397(4) 0.60622(18) 0.0474(10) Uani 1 1 d . . . . .
H23A H 0.241145 -0.065368 0.635073 0.071 Uiso 1 1 calc R U . . .
H23B H 0.247168 -0.047791 0.563075 0.071 Uiso 1 1 calc R U . . .
H23C H 0.321966 -0.092395 0.612303 0.071 Uiso 1 1 calc R U . . .
C24 C 0.22765(19) 0.1773(4) 0.61448(17) 0.0471(10) Uani 1 1 d . . . . .
H24A H 0.194706 0.146419 0.643193 0.071 Uiso 1 1 calc R U . . .
H24B H 0.243689 0.262659 0.625692 0.071 Uiso 1 1 calc R U . . .
H24C H 0.198062 0.175311 0.571589 0.071 Uiso 1 1 calc R U . . .
C25 C 0.64750(16) 0.1634(3) 0.83644(13) 0.0313(8) Uani 1 1 d . . . . .
H25A H 0.664895 0.077349 0.83438 0.047 Uiso 1 1 calc R U . . .
H25B H 0.690465 0.219558 0.832022 0.047 Uiso 1 1 calc R U . . .
H25C H 0.631613 0.178053 0.876778 0.047 Uiso 1 1 calc R U . . .
C26 C 0.57864(15) 0.1872(3) 0.78400(13) 0.0230(7) Uani 1 1 d . . . . .
C27 C 0.55520(16) 0.0876(3) 0.74438(13) 0.0245(7) Uani 1 1 d . . . . .
H27 H 0.575746 0.009088 0.758882 0.029 Uiso 1 1 calc R U . . .
C28 C 0.50525(15) 0.0874(3) 0.68579(13) 0.0230(7) Uani 1 1 d . . . . .
C29 C 0.50747(18) -0.0276(3) 0.64684(15) 0.0351(8) Uani 1 1 d . . . . .
H29A H 0.542727 -0.088625 0.670635 0.053 Uiso 1 1 calc R U . . .
H29B H 0.454762 -0.062821 0.636138 0.053 Uiso 1 1 calc R U . . .
H29C H 0.526364 -0.006277 0.608423 0.053 Uiso 1 1 calc R U . . .
Cl1 Cl 0.34407(4) 0.25669(8) 0.77219(4) 0.02990(19) Uani 1 1 d . . . . .
N1 N 0.54534(12) 0.3001(2) 0.77804(10) 0.0198(5) Uani 1 1 d . . . . .
N2 N 0.46135(12) 0.1848(2) 0.66398(10) 0.0208(5) Uani 1 1 d . . . . .
Ti1 Ti 0.43878(3) 0.33622(5) 0.71908(2) 0.01903(13) Uani 1 1 d . . . . .
C30 C 0.3631(2) 0.5512(4) 0.63985(17) 0.0224(9) Uani 0.788(3) 1 d . . P A 1
C31 C 0.29799(18) 0.5442(3) 0.58124(12) 0.0217(9) Uani 0.788(3) 1 d G . P A 1
C32 C 0.30628(19) 0.4592(3) 0.53486(15) 0.0256(10) Uani 0.788(3) 1 d G . P A 1
H32 H 0.348953 0.402801 0.541145 0.031 Uiso 0.788(3) 1 calc R U P A 1
C33 C 0.2521(2) 0.4568(4) 0.47930(15) 0.0359(16) Uani 0.788(3) 1 d G . P A 1
H33 H 0.257817 0.398699 0.447611 0.043 Uiso 0.788(3) 1 calc R U P A 1
C34 C 0.1897(2) 0.5393(5) 0.47011(15) 0.0357(13) Uani 0.788(3) 1 d G . P A 1
H34 H 0.152713 0.537659 0.432141 0.043 Uiso 0.788(3) 1 calc R U P A 1
C35 C 0.1814(2) 0.6243(4) 0.5165(2) 0.0440(18) Uani 0.788(3) 1 d G . P A 1
H35 H 0.138744 0.68072 0.510203 0.053 Uiso 0.788(3) 1 calc R U P A 1
C36 C 0.2356(2) 0.6267(3) 0.57205(17) 0.0367(14) Uani 0.788(3) 1 d G . P A 1
H36 H 0.22988 0.684823 0.603737 0.044 Uiso 0.788(3) 1 calc R U P A 1
C37 C 0.4240(2) 0.6462(4) 0.6278(2) 0.0244(9) Uani 0.788(3) 1 d . . P A 1
H37A H 0.399238 0.727835 0.620263 0.037 Uiso 0.788(3) 1 calc R U P A 1
H37B H 0.466279 0.650613 0.664261 0.037 Uiso 0.788(3) 1 calc R U P A 1
H37C H 0.445401 0.621121 0.591016 0.037 Uiso 0.788(3) 1 calc R U P A 1
C38 C 0.3954(2) 0.5977(4) 0.75301(17) 0.0234(9) Uani 0.788(3) 1 d . . P A 1
C39 C 0.41597(16) 0.7138(2) 0.78788(13) 0.0219(9) Uani 0.788(3) 1 d G . P A 1
C40 C 0.37278(16) 0.8219(3) 0.77390(13) 0.0306(10) Uani 0.788(3) 1 d G . P A 1
H40 H 0.328654 0.822444 0.740914 0.037 Uiso 0.788(3) 1 calc R U P A 1
C41 C 0.3941(2) 0.9292(3) 0.80818(18) 0.0403(15) Uani 0.788(3) 1 d G . P A 1
H41 H 0.364615 1.00307 0.798628 0.048 Uiso 0.788(3) 1 calc R U P A 1
C42 C 0.4587(2) 0.9284(3) 0.85645(17) 0.0407(14) Uani 0.788(3) 1 d G . P A 1
H42 H 0.473297 1.001747 0.879879 0.049 Uiso 0.788(3) 1 calc R U P A 1
C43 C 0.50190(18) 0.8203(4) 0.87043(14) 0.0383(12) Uani 0.788(3) 1 d G . P A 1
H43 H 0.546018 0.819798 0.903418 0.046 Uiso 0.788(3) 1 calc R U P A 1
C44 C 0.48053(16) 0.7130(3) 0.83615(15) 0.0286(10) Uani 0.788(3) 1 d G . P A 1
H44 H 0.510058 0.639171 0.845705 0.034 Uiso 0.788(3) 1 calc R U P A 1
C45 C 0.32863(15) 0.5855(3) 0.69815(12) 0.0233(7) Uani 1 1 d . . . A 1
H45A H 0.299643 0.664801 0.691112 0.028 Uiso 1 1 calc R U . A 1
H45B H 0.29195 0.520241 0.706633 0.028 Uiso 1 1 calc R U . A 1
O1 O 0.39919(14) 0.4341(2) 0.65059(11) 0.0229(7) Uani 0.788(3) 1 d . . P A 1
O2 O 0.43580(14) 0.5031(2) 0.76814(11) 0.0216(6) Uani 0.788(3) 1 d . . P A 1
O1A O 0.3489(5) 0.3866(9) 0.6513(4) 0.018(2) Uiso 0.212(3) 1 d . . P A 2
O2A O 0.4560(5) 0.4984(9) 0.7306(4) 0.021(2) Uiso 0.212(3) 1 d . . P A 2
C30A C 0.4136(7) 0.6131(13) 0.7124(5) 0.020(3) Uiso 0.212(3) 1 d D . P A 2
C31A C 0.4299(7) 0.7118(11) 0.7636(5) 0.020(4) Uiso 0.212(3) 1 d G . P A 2
C32A C 0.4839(7) 0.6851(10) 0.8175(5) 0.035(5) Uiso 0.212(3) 1 d G . P A 2
H32A H 0.509974 0.60735 0.821612 0.042 Uiso 0.212(3) 1 calc R U P A 2
C33A C 0.4996(7) 0.7722(13) 0.8652(5) 0.022(4) Uiso 0.212(3) 1 d G . P A 2
H33A H 0.53646 0.753971 0.901976 0.026 Uiso 0.212(3) 1 calc R U P A 2
C34A C 0.4614(9) 0.8860(12) 0.8591(6) 0.026(5) Uiso 0.212(3) 1 d G . P A 2
H34A H 0.472151 0.945485 0.891731 0.031 Uiso 0.212(3) 1 calc R U P A 2
C35A C 0.4075(9) 0.9126(10) 0.8053(6) 0.029(5) Uiso 0.212(3) 1 d G . P A 2
H35A H 0.381356 0.990378 0.801121 0.035 Uiso 0.212(3) 1 calc R U P A 2
C36A C 0.3917(7) 0.8255(12) 0.7575(5) 0.031(5) Uiso 0.212(3) 1 d G . P A 2
H36A H 0.354869 0.843758 0.720756 0.037 Uiso 0.212(3) 1 calc R U P A 2
C37A C 0.4433(9) 0.6598(18) 0.6536(6) 0.026(4) Uiso 0.212(3) 1 d D . P A 2
H37D H 0.416656 0.737421 0.639117 0.039 Uiso 0.212(3) 1 calc R U P A 2
H37E H 0.499822 0.674328 0.663947 0.039 Uiso 0.212(3) 1 calc R U P A 2
H37F H 0.4322 0.597325 0.620455 0.039 Uiso 0.212(3) 1 calc R U P A 2
C38A C 0.3134(7) 0.4847(14) 0.6429(6) 0.020(3) Uiso 0.212(3) 1 d . . P A 2
C39A C 0.2665(6) 0.5190(12) 0.5822(5) 0.013(3) Uiso 0.212(3) 1 d G . P A 2
C40A C 0.2144(8) 0.6177(13) 0.5714(6) 0.040(6) Uiso 0.212(3) 1 d G . P A 2
H40A H 0.203398 0.665413 0.60542 0.047 Uiso 0.212(3) 1 calc R U P A 2
C41A C 0.1784(9) 0.6467(13) 0.5106(7) 0.026(5) Uiso 0.212(3) 1 d G . P A 2
H41A H 0.142799 0.714162 0.503207 0.031 Uiso 0.212(3) 1 calc R U P A 2
C42A C 0.1945(8) 0.5769(15) 0.4608(5) 0.016(4) Uiso 0.212(3) 1 d G . P A 2
H42A H 0.169887 0.596696 0.41929 0.019 Uiso 0.212(3) 1 calc R U P A 2
C43A C 0.2466(9) 0.4782(14) 0.4717(5) 0.019(5) Uiso 0.212(3) 1 d G . P A 2
H43A H 0.257574 0.430482 0.437585 0.022 Uiso 0.212(3) 1 calc R U P A 2
C44A C 0.2826(7) 0.4492(11) 0.5324(6) 0.016(4) Uiso 0.212(3) 1 d G . P A 2
H44A H 0.318175 0.381732 0.539799 0.019 Uiso 0.212(3) 1 calc R U P A 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.006 '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
_geom_angle_publ_flag
C6 C1 C2 120.6(3) . . ?
C6 C1 N1 119.1(2) . . ?
C2 C1 N1 120.3(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C7 119.2(3) . . ?
C1 C2 C7 122.6(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C10 120.6(3) . . ?
C1 C6 C10 120.9(3) . . ?
C2 C7 C9 109.2(3) . . ?
C2 C7 C8 113.1(2) . . ?
C9 C7 C8 109.7(2) . . ?
C2 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 111.4(3) . . ?
C11 C10 C12 111.4(3) . . ?
C6 C10 C12 111.8(3) . . ?
C11 C10 H10 107.3 . . ?
C6 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.6(3) . . ?
C14 C13 N2 118.8(2) . . ?
C18 C13 N2 120.5(2) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 C19 119.9(3) . . ?
C13 C14 C19 121.5(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 122.2(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C22 119.6(3) . . ?
C13 C18 C22 122.6(3) . . ?
C14 C19 C21 110.8(3) . . ?
C14 C19 C20 112.0(3) . . ?
C21 C19 C20 109.7(3) . . ?
C14 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.5(3) . . ?
C18 C22 C23 111.4(3) . . ?
C24 C22 C23 110.0(3) . . ?
C18 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 124.6(3) . . ?
N1 C26 C25 119.5(3) . . ?
C27 C26 C25 115.9(3) . . ?
C26 C27 C28 128.8(3) . . ?
C26 C27 H27 115.6 . . ?
C28 C27 H27 115.6 . . ?
N2 C28 C27 122.7(3) . . ?
N2 C28 C29 121.3(3) . . ?
C27 C28 C29 115.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 N1 C1 115.5(2) . . ?
C26 N1 Ti1 123.12(19) . . ?
C1 N1 Ti1 121.07(19) . . ?
C28 N2 C13 115.0(2) . . ?
C28 N2 Ti1 124.24(19) . . ?
C13 N2 Ti1 120.79(18) . . ?
O2A Ti1 O1A 85.8(4) . . ?
O2A Ti1 N1 89.4(3) . . ?
O1 Ti1 N1 139.25(10) . . ?
O1A Ti1 N1 168.8(3) . . ?
O1 Ti1 O2 83.13(10) . . ?
N1 Ti1 O2 87.10(9) . . ?
O2A Ti1 N2 142.8(3) . . ?
O1 Ti1 N2 93.70(10) . . ?
O1A Ti1 N2 89.6(3) . . ?
N1 Ti1 N2 88.17(9) . . ?
O2 Ti1 N2 168.50(9) . . ?
O2A Ti1 Cl1 113.9(3) . . ?
O1 Ti1 Cl1 114.47(8) . . ?
O1A Ti1 Cl1 86.5(3) . . ?
N1 Ti1 Cl1 104.71(7) . . ?
O2 Ti1 Cl1 88.74(7) . . ?
N2 Ti1 Cl1 102.61(7) . . ?
O1 C30 C37 109.1(3) . . ?
O1 C30 C45 107.8(3) . . ?
C37 C30 C45 111.4(3) . . ?
O1 C30 C31 109.2(3) . . ?
C37 C30 C31 108.5(3) . . ?
C45 C30 C31 110.7(3) . . ?
C32 C31 C36 120 . . ?
C32 C31 C30 118.3(2) . . ?
C36 C31 C30 121.5(2) . . ?
C31 C32 C33 120 . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C34 C33 C32 120 . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C35 C34 C33 120 . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C36 C35 C34 120 . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C35 C36 C31 120 . . ?
C35 C36 H36 120 . . ?
C31 C36 H36 120 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C39 119.2(3) . . ?
O2 C38 C45 116.8(3) . . ?
C39 C38 C45 124.0(3) . . ?
C40 C39 C44 120 . . ?
C40 C39 C38 122.0(2) . . ?
C44 C39 C38 118.0(2) . . ?
C39 C40 C41 120 . . ?
C39 C40 H40 120 . . ?
C41 C40 H40 120 . . ?
C42 C41 C40 120 . . ?
C42 C41 H41 120 . . ?
C40 C41 H41 120 . . ?
C41 C42 C43 120 . . ?
C41 C42 H42 120 . . ?
C43 C42 H42 120 . . ?
C44 C43 C42 120 . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C43 C44 C39 120 . . ?
C43 C44 H44 120 . . ?
C39 C44 H44 120 . . ?
C38 C45 C30 108.2(2) . . ?
C38 C45 H45A 110.1 . . ?
C30 C45 H45A 110.1 . . ?
C38 C45 H45B 110.1 . . ?
C30 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C30 O1 Ti1 137.0(2) . . ?
C38 O2 Ti1 129.2(2) . . ?
C38A O1A Ti1 130.2(9) . . ?
C30A O2A Ti1 137.0(8) . . ?
O2A C30A C31A 112.1(10) . . ?
O2A C30A C37A 105.8(11) . . ?
C31A C30A C37A 109.3(12) . . ?
C32A C31A C36A 120 . . ?
C32A C31A C30A 118.5(9) . . ?
C36A C31A C30A 121.5(9) . . ?
C33A C32A C31A 120 . . ?
C33A C32A H32A 120 . . ?
C31A C32A H32A 120 . . ?
C34A C33A C32A 120 . . ?
C34A C33A H33A 120 . . ?
C32A C33A H33A 120 . . ?
C33A C34A C35A 120 . . ?
C33A C34A H34A 120 . . ?
C35A C34A H34A 120 . . ?
C36A C35A C34A 120 . . ?
C36A C35A H35A 120 . . ?
C34A C35A H35A 120 . . ?
C35A C36A C31A 120 . . ?
C35A C36A H36A 120 . . ?
C31A C36A H36A 120 . . ?
C30A C37A H37D 109.5 . . ?
C30A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C30A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
O1A C38A C39A 122.4(12) . . ?
C40A C39A C44A 120 . . ?
C40A C39A C38A 125.7(10) . . ?
C44A C39A C38A 114.1(10) . . ?
C39A C40A C41A 120 . . ?
C39A C40A H40A 120 . . ?
C41A C40A H40A 120 . . ?
C42A C41A C40A 120 . . ?
C42A C41A H41A 120 . . ?
C40A C41A H41A 120 . . ?
C43A C42A C41A 120 . . ?
C43A C42A H42A 120 . . ?
C41A C42A H42A 120 . . ?
C42A C43A C44A 120 . . ?
C42A C43A H43A 120 . . ?
C44A C43A H43A 120 . . ?
C43A C44A C39A 120 . . ?
C43A C44A H44A 120 . . ?
C39A C44A H44A 120 . . ?
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
C1 C6 1.401(4) . ?
C1 C2 1.407(4) . ?
C1 N1 1.451(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.531(4) . ?
C3 C4 1.372(4) . ?
C3 H3 0.95 . ?
C4 C5 1.382(4) . ?
C4 H4 0.95 . ?
C5 C6 1.387(4) . ?
C5 H5 0.95 . ?
C6 C10 1.529(4) . ?
C7 C9 1.532(4) . ?
C7 C8 1.540(4) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.525(5) . ?
C10 C12 1.530(5) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.410(4) . ?
C13 C18 1.412(4) . ?
C13 N2 1.451(3) . ?
C14 C15 1.385(4) . ?
C14 C19 1.523(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.95 . ?
C16 C17 1.382(4) . ?
C16 H16 0.95 . ?
C17 C18 1.389(4) . ?
C17 H17 0.95 . ?
C18 C22 1.509(4) . ?
C19 C21 1.524(4) . ?
C19 C20 1.550(4) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C24 1.520(5) . ?
C22 C23 1.533(5) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.517(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.345(4) . ?
C26 C27 1.391(4) . ?
C27 C28 1.405(4) . ?
C27 H27 0.95 . ?
C28 N2 1.334(4) . ?
C28 C29 1.507(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
Cl1 Ti1 2.3412(8) . ?
N1 Ti1 2.089(2) . ?
N2 Ti1 2.105(2) . ?
Ti1 O2A 1.784(10) . ?
Ti1 O1 1.853(3) . ?
Ti1 O1A 2.017(9) . ?
Ti1 O2 2.098(3) . ?
C30 O1 1.411(4) . ?
C30 C37 1.530(5) . ?
C30 C45 1.544(4) . ?
C30 C31 1.545(4) . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C32 C33 1.39 . ?
C32 H32 0.95 . ?
C33 C34 1.39 . ?
C33 H33 0.95 . ?
C34 C35 1.39 . ?
C34 H34 0.95 . ?
C35 C36 1.39 . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 O2 1.248(4) . ?
C38 C39 1.474(5) . ?
C38 C45 1.511(4) . ?
C39 C40 1.39 . ?
C39 C44 1.39 . ?
C40 C41 1.39 . ?
C40 H40 0.95 . ?
C41 C42 1.39 . ?
C41 H41 0.95 . ?
C42 C43 1.39 . ?
C42 H42 0.95 . ?
C43 C44 1.39 . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
O1A C38A 1.222(16) . ?
O2A C30A 1.457(16) . ?
C30A C31A 1.529(17) . ?
C30A C37A 1.550(2) . ?
C31A C32A 1.39 . ?
C31A C36A 1.39 . ?
C32A C33A 1.39 . ?
C32A H32A 0.95 . ?
C33A C34A 1.39 . ?
C33A H33A 0.95 . ?
C34A C35A 1.39 . ?
C34A H34A 0.95 . ?
C35A C36A 1.39 . ?
C35A H35A 0.95 . ?
C36A H36A 0.95 . ?
C37A H37D 0.98 . ?
C37A H37E 0.98 . ?
C37A H37F 0.98 . ?
C38A C39A 1.467(16) . ?
C39A C40A 1.39 . ?
C39A C44A 1.39 . ?
C40A C41A 1.39 . ?
C40A H40A 0.95 . ?
C41A C42A 1.39 . ?
C41A H41A 0.95 . ?
C42A C43A 1.39 . ?
C42A H42A 0.95 . ?
C43A C44A 1.39 . ?
C43A H43A 0.95 . ?
C44A H44A 0.95 . ?
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
C6 C1 C2 C3 -4.3(4) . . . . ?
N1 C1 C2 C3 175.1(3) . . . . ?
C6 C1 C2 C7 172.7(3) . . . . ?
N1 C1 C2 C7 -7.9(4) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C7 C2 C3 C4 -176.9(3) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C1 -3.0(5) . . . . ?
C4 C5 C6 C10 179.6(3) . . . . ?
C2 C1 C6 C5 5.7(5) . . . . ?
N1 C1 C6 C5 -173.7(3) . . . . ?
C2 C1 C6 C10 -177.0(3) . . . . ?
N1 C1 C6 C10 3.6(4) . . . . ?
C3 C2 C7 C9 71.8(3) . . . . ?
C1 C2 C7 C9 -105.2(3) . . . . ?
C3 C2 C7 C8 -50.7(4) . . . . ?
C1 C2 C7 C8 132.4(3) . . . . ?
C5 C6 C10 C11 87.2(4) . . . . ?
C1 C6 C10 C11 -90.1(4) . . . . ?
C5 C6 C10 C12 -38.1(4) . . . . ?
C1 C6 C10 C12 144.6(3) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
N2 C13 C14 C15 -179.8(3) . . . . ?
C18 C13 C14 C19 179.0(3) . . . . ?
N2 C13 C14 C19 -0.6(4) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C19 C14 C15 C16 -178.8(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C13 -0.6(5) . . . . ?
C16 C17 C18 C22 179.9(3) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
N2 C13 C18 C17 179.9(3) . . . . ?
C14 C13 C18 C22 179.7(3) . . . . ?
N2 C13 C18 C22 -0.6(4) . . . . ?
C15 C14 C19 C21 68.0(4) . . . . ?
C13 C14 C19 C21 -111.1(3) . . . . ?
C15 C14 C19 C20 -54.8(4) . . . . ?
C13 C14 C19 C20 126.1(3) . . . . ?
C17 C18 C22 C24 -63.1(4) . . . . ?
C13 C18 C22 C24 117.5(3) . . . . ?
C17 C18 C22 C23 60.2(4) . . . . ?
C13 C18 C22 C23 -119.3(3) . . . . ?
N1 C26 C27 C28 13.2(5) . . . . ?
C25 C26 C27 C28 -165.9(3) . . . . ?
C26 C27 C28 N2 -12.0(5) . . . . ?
C26 C27 C28 C29 164.6(3) . . . . ?
C27 C26 N1 C1 -173.9(2) . . . . ?
C25 C26 N1 C1 5.2(4) . . . . ?
C27 C26 N1 Ti1 12.6(4) . . . . ?
C25 C26 N1 Ti1 -168.39(18) . . . . ?
C6 C1 N1 C26 100.4(3) . . . . ?
C2 C1 N1 C26 -79.0(3) . . . . ?
C6 C1 N1 Ti1 -85.9(3) . . . . ?
C2 C1 N1 Ti1 94.7(3) . . . . ?
C27 C28 N2 C13 164.5(2) . . . . ?
C29 C28 N2 C13 -11.8(4) . . . . ?
C27 C28 N2 Ti1 -14.7(4) . . . . ?
C29 C28 N2 Ti1 169.0(2) . . . . ?
C14 C13 N2 C28 -82.9(3) . . . . ?
C18 C13 N2 C28 97.4(3) . . . . ?
C14 C13 N2 Ti1 96.3(3) . . . . ?
C18 C13 N2 Ti1 -83.4(3) . . . . ?
O1 C30 C31 C32 -28.8(4) . . . . ?
C37 C30 C31 C32 90.0(3) . . . . ?
C45 C30 C31 C32 -147.4(3) . . . . ?
O1 C30 C31 C36 156.3(3) . . . . ?
C37 C30 C31 C36 -84.9(4) . . . . ?
C45 C30 C31 C36 37.7(4) . . . . ?
C36 C31 C32 C33 0 . . . . ?
C30 C31 C32 C33 -174.9(3) . . . . ?
C31 C32 C33 C34 0 . . . . ?
C32 C33 C34 C35 0 . . . . ?
C33 C34 C35 C36 0 . . . . ?
C34 C35 C36 C31 0 . . . . ?
C32 C31 C36 C35 0 . . . . ?
C30 C31 C36 C35 174.8(3) . . . . ?
O2 C38 C39 C40 -179.1(3) . . . . ?
C45 C38 C39 C40 2.3(4) . . . . ?
O2 C38 C39 C44 0.7(4) . . . . ?
C45 C38 C39 C44 -177.9(3) . . . . ?
C44 C39 C40 C41 0 . . . . ?
C38 C39 C40 C41 179.8(3) . . . . ?
C39 C40 C41 C42 0 . . . . ?
C40 C41 C42 C43 0 . . . . ?
C41 C42 C43 C44 0 . . . . ?
C42 C43 C44 C39 0 . . . . ?
C40 C39 C44 C43 0 . . . . ?
C38 C39 C44 C43 -179.8(3) . . . . ?
O2 C38 C45 C30 -61.6(4) . . . . ?
C39 C38 C45 C30 117.1(3) . . . . ?
O1 C30 C45 C38 63.6(4) . . . . ?
C37 C30 C45 C38 -56.2(4) . . . . ?
C31 C30 C45 C38 -177.0(3) . . . . ?
C37 C30 O1 Ti1 100.1(4) . . . . ?
C45 C30 O1 Ti1 -21.1(4) . . . . ?
C31 C30 O1 Ti1 -141.4(3) . . . . ?
N1 Ti1 O1 C30 -94.2(3) . . . . ?
O2 Ti1 O1 C30 -16.7(3) . . . . ?
N2 Ti1 O1 C30 174.4(3) . . . . ?
Cl1 Ti1 O1 C30 68.7(3) . . . . ?
C39 C38 O2 Ti1 -166.0(2) . . . . ?
C45 C38 O2 Ti1 12.7(4) . . . . ?
O1A Ti1 O2A C30A 14.6(11) . . . . ?
N1 Ti1 O2A C30A -175.5(11) . . . . ?
N2 Ti1 O2A C30A 98.3(11) . . . . ?
Cl1 Ti1 O2A C30A -69.6(11) . . . . ?
Ti1 O2A C30A C31A 144.3(10) . . . . ?
Ti1 O2A C30A C37A -96.7(13) . . . . ?
O2A C30A C31A C32A 3.5(12) . . . . ?
C37A C30A C31A C32A -113.5(11) . . . . ?
O2A C30A C31A C36A -175.9(8) . . . . ?
C37A C30A C31A C36A 67.1(13) . . . . ?
C36A C31A C32A C33A 0 . . . . ?
C30A C31A C32A C33A -179.4(11) . . . . ?
C31A C32A C33A C34A 0 . . . . ?
C32A C33A C34A C35A 0 . . . . ?
C33A C34A C35A C36A 0 . . . . ?
C34A C35A C36A C31A 0 . . . . ?
C32A C31A C36A C35A 0 . . . . ?
C30A C31A C36A C35A 179.4(11) . . . . ?
Ti1 O1A C38A C39A 160.8(8) . . . . ?
O1A C38A C39A C40A 168.6(11) . . . . ?
O1A C38A C39A C44A -16.6(17) . . . . ?
C44A C39A C40A C41A 0 . . . . ?
C38A C39A C40A C41A 174.6(12) . . . . ?
C39A C40A C41A C42A 0 . . . . ?
C40A C41A C42A C43A 0 . . . . ?
C41A C42A C43A C44A 0 . . . . ?
C42A C43A C44A C39A 0 . . . . ?
C40A C39A C44A C43A 0 . . . . ?
C38A C39A C44A C43A -175.2(11) . . . . ?
