#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:12:08 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706237.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_7706237
loop_
_publ_author_name
'Ziółkowska, Aleksandra'
'Szynkiewicz, Natalia'
'Ponikiewski, Łukasz'
_publ_section_title
;
 Experimental and theoretical investigation of the reactivity of
 [(BDI*)Ti(Cl){η²-P(SiMe₃)-PiPr₂}]
 towards selected ketones.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1390
_journal_page_last               1401
_journal_paper_doi               10.1039/d0dt04014b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C41  H70 Cl  N2  O  P2  Si1  Ti1, C7 H8'
_chemical_formula_sum            'C48 H78 Cl N2 O P2 Si Ti'
_chemical_formula_weight         872.5
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_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             2020-09-28T13:16:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-10-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                101.880(4)
_cell_angle_beta                 90.201(4)
_cell_angle_gamma                108.956(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3204(5)
_cell_length_b                   11.6903(7)
_cell_length_c                   21.9979(11)
_cell_measurement_reflns_used    8673
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71073
_cell_volume                     2449.2(2)
_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 0.973
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      ' 207 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  0.0691
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18613
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.291
_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
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     564
_refine_ls_number_reflns         10433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0818
_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)+(0.1613P)²+0.0597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2452
_reflns_Friedel_coverage         0
_reflns_number_gt                6869
_reflns_number_total             10433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04014b2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7706236--7706242.cif.'
_cod_database_code               7706237
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.932
loop_
_symmetry_equiv_pos_as_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
C1 C 0.3386(4) 0.7224(3) 0.92210(17) 0.0286(8) Uani 1 1 d . . . . .
C2 C 0.2372(4) 0.7141(4) 0.96481(18) 0.0330(8) Uani 1 1 d . . . . .
C3 C 0.2634(4) 0.6913(4) 1.02299(19) 0.0390(9) Uani 1 1 d . . . . .
H3 H 0.195268 0.68452 1.05224 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3866(4) 0.6787(4) 1.0381(2) 0.0428(10) Uani 1 1 d . . . . .
H4 H 0.403121 0.662127 1.077384 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4861(4) 0.6901(4) 0.9960(2) 0.0388(9) Uani 1 1 d . . . . .
H5 H 0.571339 0.682213 1.00711 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4660(4) 0.7128(4) 0.93814(19) 0.0334(8) Uani 1 1 d . . . . .
C7 C 0.1011(4) 0.7288(4) 0.94983(19) 0.0360(9) Uani 1 1 d . . . . .
H7 H 0.105125 0.754107 0.908961 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0164(4) 0.6052(4) 0.9433(2) 0.0443(11) Uani 1 1 d . . . . .
H8A H -0.101169 0.612988 0.927347 0.066 Uiso 1 1 calc R U . . .
H8B H -0.029477 0.583472 0.984086 0.066 Uiso 1 1 calc R U . . .
H8C H 0.006523 0.540088 0.914248 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0720(5) 0.8296(5) 0.9993(2) 0.0502(12) Uani 1 1 d . . . . .
H9A H -0.013032 0.841092 0.986292 0.075 Uiso 1 1 calc R U . . .
H9B H 0.148469 0.907736 1.003733 0.075 Uiso 1 1 calc R U . . .
H9C H 0.06212 0.804303 1.039264 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5817(4) 0.7287(4) 0.8947(2) 0.0415(10) Uani 1 1 d . . . . .
H10 H 0.549416 0.746874 0.855973 0.05 Uiso 1 1 calc R U . . .
C11 C 0.6227(5) 0.6156(5) 0.8763(3) 0.0627(15) Uani 1 1 d . . . . .
H11A H 0.702858 0.633617 0.851644 0.094 Uiso 1 1 calc R U . . .
H11B H 0.546259 0.54795 0.851391 0.094 Uiso 1 1 calc R U . . .
H11C H 0.645696 0.590961 0.913794 0.094 Uiso 1 1 calc R U . . .
C12 C 0.7093(6) 0.8387(5) 0.9246(4) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.683199 0.912848 0.938412 0.118 Uiso 1 1 calc R U . . .
H12B H 0.778054 0.853841 0.893879 0.118 Uiso 1 1 calc R U . . .
H12C H 0.748098 0.819561 0.960392 0.118 Uiso 1 1 calc R U . . .
C13 C 0.2913(4) 0.6078(4) 0.66195(17) 0.0301(8) Uani 1 1 d . . . . .
C14 C 0.3844(4) 0.5430(4) 0.64735(19) 0.0340(9) Uani 1 1 d . . . . .
C15 C 0.3800(4) 0.4776(4) 0.5863(2) 0.0390(9) Uani 1 1 d . . . . .
H15 H 0.442987 0.434102 0.575696 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2852(4) 0.4751(4) 0.54071(19) 0.0391(9) Uani 1 1 d . . . . .
H16 H 0.28369 0.430403 0.499285 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1935(4) 0.5374(4) 0.55568(18) 0.0381(9) Uani 1 1 d . . . . .
H17 H 0.128184 0.534028 0.52425 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1937(4) 0.6058(4) 0.61603(18) 0.0331(8) Uani 1 1 d . . . . .
C19 C 0.4873(4) 0.5432(4) 0.6968(2) 0.0370(9) Uani 1 1 d . . . . .
H19 H 0.439756 0.538924 0.736225 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5375(5) 0.4315(4) 0.6816(2) 0.0465(11) Uani 1 1 d . . . . .
H20A H 0.588635 0.427964 0.71836 0.07 Uiso 1 1 calc R U . . .
H20B H 0.597703 0.439899 0.6472 0.07 Uiso 1 1 calc R U . . .
H20C H 0.458446 0.355264 0.669338 0.07 Uiso 1 1 calc R U . . .
C21 C 0.6112(5) 0.6634(5) 0.7099(3) 0.0515(12) Uani 1 1 d . . . . .
H21A H 0.679414 0.656789 0.738878 0.077 Uiso 1 1 calc R U . . .
H21B H 0.580931 0.733314 0.728368 0.077 Uiso 1 1 calc R U . . .
H21C H 0.65243 0.676961 0.6708 0.077 Uiso 1 1 calc R U . . .
C22 C 0.0914(4) 0.6749(4) 0.62785(18) 0.0359(9) Uani 1 1 d . . . . .
H22 H 0.116892 0.730601 0.670245 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0551(4) 0.5886(4) 0.6273(2) 0.0408(10) Uani 1 1 d . . . . .
H23A H -0.116097 0.637648 0.637762 0.061 Uiso 1 1 calc R U . . .
H23B H -0.059481 0.537699 0.658011 0.061 Uiso 1 1 calc R U . . .
H23C H -0.084117 0.53467 0.585746 0.061 Uiso 1 1 calc R U . . .
C24 C 0.0984(5) 0.7569(5) 0.5807(2) 0.0464(11) Uani 1 1 d . . . . .
H24A H 0.041598 0.809295 0.593258 0.07 Uiso 1 1 calc R U . . .
H24B H 0.064331 0.704282 0.539277 0.07 Uiso 1 1 calc R U . . .
H24C H 0.193859 0.809381 0.579665 0.07 Uiso 1 1 calc R U . . .
C25 C 0.4152(5) 0.9640(4) 0.9076(2) 0.0405(10) Uani 1 1 d . . . . .
H25A H 0.438136 1.041684 0.893278 0.061 Uiso 1 1 calc R U . . .
H25B H 0.497175 0.96011 0.92854 0.061 Uiso 1 1 calc R U . . .
H25C H 0.343278 0.960337 0.936901 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3640(4) 0.8554(3) 0.85235(18) 0.0313(8) Uani 1 1 d . . . . .
C27 C 0.3786(4) 0.8832(4) 0.79288(18) 0.0339(9) Uani 1 1 d . . . . .
H27 H 0.405034 0.968654 0.79221 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3594(4) 0.8022(4) 0.73490(19) 0.0325(8) Uani 1 1 d . . . . .
C29 C 0.4170(4) 0.8630(4) 0.6819(2) 0.0394(9) Uani 1 1 d . . . . .
H29A H 0.474425 0.949135 0.698792 0.059 Uiso 1 1 calc R U . . .
H29B H 0.341275 0.86111 0.654338 0.059 Uiso 1 1 calc R U . . .
H29C H 0.472631 0.818003 0.658377 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2256(4) 0.3642(4) 0.83832(19) 0.0333(8) Uani 1 1 d . . . . .
C31 C 0.3307(4) 0.3083(4) 0.8085(2) 0.0429(10) Uani 1 1 d . . . . .
H31A H 0.314574 0.226995 0.818258 0.064 Uiso 1 1 calc R U . . .
H31B H 0.423512 0.363163 0.824734 0.064 Uiso 1 1 calc R U . . .
H31C H 0.321637 0.298947 0.763182 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2432(4) 0.3866(4) 0.9094(2) 0.0391(9) Uani 1 1 d . . . . .
H32A H 0.224068 0.307041 0.921631 0.059 Uiso 1 1 calc R U . . .
H32B H 0.179173 0.427514 0.927983 0.059 Uiso 1 1 calc R U . . .
H32C H 0.337684 0.439455 0.923987 0.059 Uiso 1 1 calc R U . . .
C33 C 0.1133(8) 0.0025(6) 0.7241(3) 0.078(2) Uani 1 1 d . . . . .
H33A H 0.204969 0.063082 0.724208 0.117 Uiso 1 1 calc R U . . .
H33B H 0.060302 -0.009163 0.684903 0.117 Uiso 1 1 calc R U . . .
H33C H 0.121964 -0.076768 0.728035 0.117 Uiso 1 1 calc R U . . .
C35 C -0.1608(7) -0.0347(5) 0.7773(4) 0.088(2) Uani 1 1 d . . . . .
H35A H -0.212772 -0.000279 0.808869 0.131 Uiso 1 1 calc R U . . .
H35B H -0.172047 -0.12006 0.779855 0.131 Uiso 1 1 calc R U . . .
H35C H -0.195221 -0.034153 0.735782 0.131 Uiso 1 1 calc R U . . .
C36 C 0.0924(5) 0.0294(4) 0.8623(2) 0.0414(10) Uani 1 1 d . . . . .
H36A H 0.190155 0.078638 0.870783 0.062 Uiso 1 1 calc R U . . .
H36B H 0.081354 -0.058905 0.855715 0.062 Uiso 1 1 calc R U . . .
H36C H 0.042156 0.052214 0.897938 0.062 Uiso 1 1 calc R U . . .
C37 C -0.1955(4) 0.3167(4) 0.7425(2) 0.0379(9) Uani 1 1 d . . . . .
H37 H -0.218516 0.362688 0.712728 0.045 Uiso 1 1 calc R U . . .
C38 C -0.2942(5) 0.1825(4) 0.7232(3) 0.0509(12) Uani 1 1 d . . . . .
H38A H -0.276654 0.145007 0.681359 0.076 Uiso 1 1 calc R U . . .
H38B H -0.389259 0.182237 0.723275 0.076 Uiso 1 1 calc R U . . .
H38C H -0.279576 0.134854 0.752821 0.076 Uiso 1 1 calc R U . . .
C39 C -0.2279(4) 0.3756(4) 0.80715(19) 0.0393(9) Uani 1 1 d . . . . .
H39A H -0.175951 0.464572 0.817047 0.059 Uiso 1 1 calc R U . . .
H39B H -0.201935 0.336605 0.83843 0.059 Uiso 1 1 calc R U . . .
H39C H -0.326484 0.363176 0.807221 0.059 Uiso 1 1 calc R U . . .
C40 C -0.0056(5) 0.2353(4) 0.66222(19) 0.0397(9) Uani 1 1 d . . . . .
H40 H -0.06007 0.148071 0.663923 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1407(5) 0.2422(5) 0.6492(2) 0.0495(11) Uani 1 1 d . . . . .
H41A H 0.183318 0.222786 0.683843 0.074 Uiso 1 1 calc R U . . .
H41B H 0.193441 0.325935 0.644529 0.074 Uiso 1 1 calc R U . . .
H41C H 0.139959 0.182252 0.610638 0.074 Uiso 1 1 calc R U . . .
C42 C -0.0690(6) 0.2711(5) 0.6084(2) 0.0510(12) Uani 1 1 d . . . . .
H42A H -0.162788 0.269032 0.616894 0.076 Uiso 1 1 calc R U . . .
H42B H -0.071054 0.21222 0.56934 0.076 Uiso 1 1 calc R U . . .
H42C H -0.013361 0.354846 0.604894 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00401(9) 0.66328(9) 0.78783(4) 0.0339(2) Uani 1 1 d . . . . .
N1 N 0.3135(3) 0.7407(3) 0.86076(14) 0.0292(7) Uani 1 1 d . . . . .
N2 N 0.2980(3) 0.6783(3) 0.72517(14) 0.0292(7) Uani 1 1 d . . . . .
O1 O 0.2448(3) 0.4784(2) 0.82143(13) 0.0340(6) Uani 1 1 d . . . . .
P1 P 0.03645(10) 0.26282(9) 0.81546(5) 0.0302(2) Uani 1 1 d . . . . .
P2 P -0.00828(10) 0.33912(9) 0.73847(5) 0.0298(2) Uani 1 1 d . . . . .
Si1 Si 0.02311(14) 0.06020(11) 0.79100(6) 0.0453(3) Uani 1 1 d . . . . .
Ti1 Ti 0.18761(6) 0.58920(6) 0.79101(3) 0.02694(19) Uani 1 1 d . . . . .
C43 C 0.6284(7) 0.8913(7) 0.4722(3) 0.058(3) Uani 0.599(9) 1 d G . P A 1
C44 C 0.5500(5) 0.8015(6) 0.5022(3) 0.059(3) Uani 0.599(9) 1 d G . P A 1
H44 H 0.456375 0.757345 0.488228 0.071 Uiso 0.599(9) 1 calc R U P A 1
C45 C 0.6084(7) 0.7762(6) 0.5527(3) 0.056(3) Uani 0.599(9) 1 d G . P A 1
H45 H 0.554801 0.714872 0.573279 0.067 Uiso 0.599(9) 1 calc R U P A 1
C46 C 0.7454(7) 0.8408(7) 0.5732(3) 0.058(4) Uani 0.599(9) 1 d G . P A 1
H46 H 0.785318 0.823562 0.607729 0.07 Uiso 0.599(9) 1 calc R U P A 1
C47 C 0.8238(5) 0.9306(6) 0.5431(3) 0.048(2) Uani 0.599(9) 1 d G . P A 1
H47 H 0.917411 0.974725 0.55713 0.058 Uiso 0.599(9) 1 calc R U P A 1
C48 C 0.7654(7) 0.9558(6) 0.4926(3) 0.056(3) Uani 0.599(9) 1 d G . P A 1
H48 H 0.818987 1.0172 0.47208 0.067 Uiso 0.599(9) 1 calc R U P A 1
C49 C 0.5622(16) 0.9142(14) 0.4240(8) 0.083(4) Uani 0.599(9) 1 d . . P A 1
H49A H 0.62523 0.978767 0.405777 0.125 Uiso 0.599(9) 1 d R U P A 1
H49B H 0.530934 0.835987 0.392797 0.125 Uiso 0.599(9) 1 d R U P A 1
H49C H 0.482842 0.93873 0.437522 0.125 Uiso 0.599(9) 1 d R U P A 1
C43A C 0.6806(11) 0.8661(11) 0.5220(5) 0.068(5) Uani 0.401(9) 1 d G . P A 2
C44A C 0.7003(10) 0.9436(11) 0.4802(6) 0.059(5) Uani 0.401(9) 1 d G . P A 2
H44A H 0.788652 1.001565 0.478397 0.071 Uiso 0.401(9) 1 calc R U P A 2
C45A C 0.5906(14) 0.9361(12) 0.4409(6) 0.28(4) Uani 0.401(9) 1 d G . P A 2
H45A H 0.604043 0.989051 0.412329 0.336 Uiso 0.401(9) 1 calc R U P A 2
C46A C 0.4613(11) 0.8513(12) 0.4435(6) 0.085(6) Uani 0.401(9) 1 d G . P A 2
H46A H 0.386353 0.846173 0.41667 0.101 Uiso 0.401(9) 1 calc R U P A 2
C47A C 0.4417(9) 0.7738(9) 0.4853(6) 0.067(5) Uani 0.401(9) 1 d G . P A 2
H47A H 0.353272 0.715808 0.487078 0.081 Uiso 0.401(9) 1 calc R U P A 2
C48A C 0.5513(14) 0.7812(10) 0.5246(5) 0.068(6) Uani 0.401(9) 1 d G . P A 2
H48A H 0.537881 0.72832 0.553147 0.082 Uiso 0.401(9) 1 calc R U P A 2
C49A C 0.787(3) 0.875(2) 0.5629(13) 0.117(11) Uani 0.401(9) 1 d . . P A 2
H49D H 0.753684 0.810729 0.587087 0.176 Uiso 0.401(9) 1 d R U P A 2
H49E H 0.865242 0.8624 0.540321 0.176 Uiso 0.401(9) 1 d R U P A 2
H49F H 0.81723 0.956723 0.591105 0.176 Uiso 0.401(9) 1 d 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
C2 C1 C6 120.6(4) . . ?
C2 C1 N1 120.5(3) . . ?
C6 C1 N1 118.9(3) . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 C7 121.9(4) . . ?
C3 C2 C7 119.4(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C10 119.5(4) . . ?
C1 C6 C10 122.4(4) . . ?
C2 C7 C8 110.6(4) . . ?
C2 C7 C9 111.9(3) . . ?
C8 C7 C9 110.1(4) . . ?
C2 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
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 113.1(4) . . ?
C11 C10 C12 108.6(4) . . ?
C6 C10 C12 110.9(4) . . ?
C11 C10 H10 108 . . ?
C6 C10 H10 108 . . ?
C12 C10 H10 108 . . ?
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 121.0(3) . . ?
C14 C13 N2 118.6(3) . . ?
C18 C13 N2 120.4(3) . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 C19 120.4(4) . . ?
C13 C14 C19 121.0(3) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.8(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 117.7(4) . . ?
C17 C18 C22 118.2(4) . . ?
C13 C18 C22 124.1(3) . . ?
C14 C19 C20 113.5(4) . . ?
C14 C19 C21 111.8(4) . . ?
C20 C19 C21 109.6(3) . . ?
C14 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
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 C23 112.6(4) . . ?
C18 C22 C24 111.5(3) . . ?
C23 C22 C24 109.7(3) . . ?
C18 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
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 122.8(4) . . ?
N1 C26 C25 120.5(4) . . ?
C27 C26 C25 116.6(3) . . ?
C28 C27 C26 128.8(4) . . ?
C28 C27 H27 115.6 . . ?
C26 C27 H27 115.6 . . ?
N2 C28 C27 124.2(4) . . ?
N2 C28 C29 120.9(4) . . ?
C27 C28 C29 114.9(4) . . ?
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 . . ?
O1 C30 C31 109.3(3) . . ?
O1 C30 C32 109.0(3) . . ?
C31 C30 C32 110.4(3) . . ?
O1 C30 P1 107.4(2) . . ?
C31 C30 P1 115.0(3) . . ?
C32 C30 P1 105.6(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.8(4) . . ?
C39 C37 P2 111.9(3) . . ?
C38 C37 P2 116.3(3) . . ?
C39 C37 H37 106.4 . . ?
C38 C37 H37 106.4 . . ?
P2 C37 H37 106.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 108.7(4) . . ?
C41 C40 P2 110.4(3) . . ?
C42 C40 P2 111.2(3) . . ?
C41 C40 H40 108.8 . . ?
C42 C40 H40 108.8 . . ?
P2 C40 H40 108.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 N1 C1 116.8(3) . . ?
C26 N1 Ti1 123.1(3) . . ?
C1 N1 Ti1 119.9(2) . . ?
C28 N2 C13 116.7(3) . . ?
C28 N2 Ti1 123.7(3) . . ?
C13 N2 Ti1 118.9(2) . . ?
C30 O1 Ti1 154.2(2) . . ?
C30 P1 P2 100.27(13) . . ?
C30 P1 Si1 108.77(13) . . ?
P2 P1 Si1 116.06(6) . . ?
C40 P2 C37 102.0(2) . . ?
C40 P2 P1 110.70(15) . . ?
C37 P2 P1 102.91(14) . . ?
C40 P2 Ti1 127.51(15) . . ?
C37 P2 Ti1 117.48(14) . . ?
P1 P2 Ti1 93.47(4) . . ?
C35 Si1 C36 107.7(3) . . ?
C35 Si1 C33 107.5(4) . . ?
C36 Si1 C33 107.1(2) . . ?
C35 Si1 P1 107.5(2) . . ?
C36 Si1 P1 105.99(15) . . ?
C33 Si1 P1 120.4(2) . . ?
O1 Ti1 N2 119.95(13) . . ?
O1 Ti1 N1 91.98(12) . . ?
N2 Ti1 N1 87.32(12) . . ?
O1 Ti1 Cl1 142.74(10) . . ?
N2 Ti1 Cl1 96.74(9) . . ?
N1 Ti1 Cl1 96.33(9) . . ?
O1 Ti1 P2 72.36(9) . . ?
N2 Ti1 P2 114.36(9) . . ?
N1 Ti1 P2 157.48(9) . . ?
Cl1 Ti1 P2 87.46(4) . . ?
C49 C43 C44 116.7(8) . . ?
C49 C43 C48 123.3(8) . . ?
C44 C43 C48 120 . . ?
C45 C44 C43 120 . . ?
C45 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
C44 C45 C46 120 . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C47 C46 C45 120 . . ?
C47 C46 H46 120 . . ?
C45 C46 H46 120 . . ?
C48 C47 C46 120 . . ?
C48 C47 H47 120 . . ?
C46 C47 H47 120 . . ?
C47 C48 C43 120 . . ?
C47 C48 H48 120 . . ?
C43 C48 H48 120 . . ?
C43 C49 H49A 110.9 . . ?
C43 C49 H49B 105.6 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 111.8 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49A C43A C44A 120.9(17) . . ?
C49A C43A C48A 119.0(17) . . ?
C44A C43A C48A 120 . . ?
C45A C44A C43A 120 . . ?
C45A C44A H44A 120 . . ?
C43A C44A H44A 120 . . ?
C44A C45A C46A 120 . . ?
C44A C45A H45A 120 . . ?
C46A C45A H45A 120 . . ?
C45A C46A C47A 120 . . ?
C45A C46A H46A 120 . . ?
C47A C46A H46A 120 . . ?
C48A C47A C46A 120 . . ?
C48A C47A H47A 120 . . ?
C46A C47A H47A 120 . . ?
C47A C48A C43A 120 . . ?
C47A C48A H48A 120 . . ?
C43A C48A H48A 120 . . ?
C43A C49A H49D 108.3 . . ?
C43A C49A H49E 110.9 . . ?
H49D C49A H49E 109.5 . . ?
C43A C49A H49F 109.2 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
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 C2 1.402(5) . ?
C1 C6 1.406(5) . ?
C1 N1 1.444(5) . ?
C2 C3 1.402(6) . ?
C2 C7 1.513(5) . ?
C3 C4 1.374(6) . ?
C3 H3 0.95 . ?
C4 C5 1.379(6) . ?
C4 H4 0.95 . ?
C5 C6 1.380(6) . ?
C5 H5 0.95 . ?
C6 C10 1.520(6) . ?
C7 C8 1.534(6) . ?
C7 C9 1.539(6) . ?
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 1.495(7) . ?
C10 C12 1.538(7) . ?
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 1.405(5) . ?
C13 C18 1.416(5) . ?
C13 N2 1.452(5) . ?
C14 C15 1.395(6) . ?
C14 C19 1.517(6) . ?
C15 C16 1.388(6) . ?
C15 H15 0.95 . ?
C16 C17 1.373(6) . ?
C16 H16 0.95 . ?
C17 C18 1.402(5) . ?
C17 H17 0.95 . ?
C18 C22 1.517(6) . ?
C19 C20 1.531(6) . ?
C19 C21 1.536(6) . ?
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 C23 1.519(6) . ?
C22 C24 1.537(6) . ?
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 1.514(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.324(5) . ?
C26 C27 1.408(5) . ?
C27 C28 1.393(6) . ?
C27 H27 0.95 . ?
C28 N2 1.349(5) . ?
C28 C29 1.512(5) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O1 1.411(5) . ?
C30 C31 1.524(6) . ?
C30 C32 1.531(6) . ?
C30 P1 1.927(4) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 Si1 1.870(6) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C35 Si1 1.848(6) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 Si1 1.870(4) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C39 1.536(6) . ?
C37 C38 1.537(6) . ?
C37 P2 1.869(4) . ?
C37 H37 1 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.518(6) . ?
C40 C42 1.543(6) . ?
C40 P2 1.863(4) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
Cl1 Ti1 2.3314(11) . ?
N1 Ti1 2.134(3) . ?
N2 Ti1 2.084(3) . ?
O1 Ti1 1.823(3) . ?
P1 P2 2.1820(14) . ?
P1 Si1 2.2765(16) . ?
P2 Ti1 2.9534(12) . ?
C43 C49 1.376(17) . ?
C43 C44 1.39 . ?
C43 C48 1.39 . ?
C44 C45 1.39 . ?
C44 H44 0.95 . ?
C45 C46 1.39 . ?
C45 H45 0.95 . ?
C46 C47 1.39 . ?
C46 H46 0.95 . ?
C47 C48 1.39 . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C43A C49A 1.39(2) . ?
C43A C44A 1.39 . ?
C43A C48A 1.39 . ?
C44A C45A 1.39 . ?
C44A H44A 0.95 . ?
C45A C46A 1.39 . ?
C45A H45A 0.95 . ?
C46A C47A 1.39 . ?
C46A H46A 0.95 . ?
C47A C48A 1.39 . ?
C47A H47A 0.95 . ?
C48A H48A 0.95 . ?
C49A H49D 0.98 . ?
C49A H49E 0.98 . ?
C49A H49F 0.98 . ?
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 -2.4(6) . . . . ?
N1 C1 C2 C3 177.5(4) . . . . ?
C6 C1 C2 C7 177.7(4) . . . . ?
N1 C1 C2 C7 -2.5(6) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C7 C2 C3 C4 -179.4(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C4 C5 C6 C10 177.9(4) . . . . ?
C2 C1 C6 C5 2.5(6) . . . . ?
N1 C1 C6 C5 -177.4(4) . . . . ?
C2 C1 C6 C10 -176.4(4) . . . . ?
N1 C1 C6 C10 3.8(6) . . . . ?
C1 C2 C7 C8 111.4(4) . . . . ?
C3 C2 C7 C8 -68.5(5) . . . . ?
C1 C2 C7 C9 -125.5(4) . . . . ?
C3 C2 C7 C9 54.6(6) . . . . ?
C5 C6 C10 C11 62.3(6) . . . . ?
C1 C6 C10 C11 -118.9(5) . . . . ?
C5 C6 C10 C12 -60.0(6) . . . . ?
C1 C6 C10 C12 118.8(5) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
N2 C13 C14 C15 -178.5(4) . . . . ?
C18 C13 C14 C19 -178.9(4) . . . . ?
N2 C13 C14 C19 1.9(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C19 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C13 -0.7(6) . . . . ?
C16 C17 C18 C22 178.2(4) . . . . ?
C14 C13 C18 C17 -0.1(6) . . . . ?
N2 C13 C18 C17 179.2(4) . . . . ?
C14 C13 C18 C22 -178.9(4) . . . . ?
N2 C13 C18 C22 0.4(6) . . . . ?
C15 C14 C19 C20 -23.2(5) . . . . ?
C13 C14 C19 C20 156.4(4) . . . . ?
C15 C14 C19 C21 101.4(5) . . . . ?
C13 C14 C19 C21 -79.0(5) . . . . ?
C17 C18 C22 C23 72.1(5) . . . . ?
C13 C18 C22 C23 -109.1(4) . . . . ?
C17 C18 C22 C24 -51.8(5) . . . . ?
C13 C18 C22 C24 127.0(4) . . . . ?
N1 C26 C27 C28 -7.5(7) . . . . ?
C25 C26 C27 C28 169.8(4) . . . . ?
C26 C27 C28 N2 12.9(7) . . . . ?
C26 C27 C28 C29 -165.5(4) . . . . ?
C27 C26 N1 C1 163.5(3) . . . . ?
C25 C26 N1 C1 -13.8(5) . . . . ?
C27 C26 N1 Ti1 -21.2(5) . . . . ?
C25 C26 N1 Ti1 161.6(3) . . . . ?
C2 C1 N1 C26 98.8(4) . . . . ?
C6 C1 N1 C26 -81.4(5) . . . . ?
C2 C1 N1 Ti1 -76.7(4) . . . . ?
C6 C1 N1 Ti1 103.1(4) . . . . ?
C27 C28 N2 C13 -177.9(3) . . . . ?
C29 C28 N2 C13 0.4(5) . . . . ?
C27 C28 N2 Ti1 12.2(5) . . . . ?
C29 C28 N2 Ti1 -169.5(3) . . . . ?
C14 C13 N2 C28 102.2(4) . . . . ?
C18 C13 N2 C28 -77.1(5) . . . . ?
C14 C13 N2 Ti1 -87.4(4) . . . . ?
C18 C13 N2 Ti1 93.3(4) . . . . ?
C31 C30 O1 Ti1 128.8(5) . . . . ?
C32 C30 O1 Ti1 -110.5(6) . . . . ?
P1 C30 O1 Ti1 3.5(7) . . . . ?
C41 C40 P2 C37 178.8(3) . . . . ?
C42 C40 P2 C37 58.0(4) . . . . ?
C41 C40 P2 P1 -72.3(3) . . . . ?
C42 C40 P2 P1 166.9(3) . . . . ?
C41 C40 P2 Ti1 39.5(4) . . . . ?
C42 C40 P2 Ti1 -81.3(4) . . . . ?
C39 C37 P2 C40 169.7(3) . . . . ?
C38 C37 P2 C40 43.9(4) . . . . ?
C39 C37 P2 P1 55.0(3) . . . . ?
C38 C37 P2 P1 -70.9(4) . . . . ?
C39 C37 P2 Ti1 -46.0(3) . . . . ?
C38 C37 P2 Ti1 -171.8(3) . . . . ?
C30 O1 Ti1 N2 -132.6(6) . . . . ?
C30 O1 Ti1 N1 139.3(6) . . . . ?
C30 O1 Ti1 Cl1 36.2(7) . . . . ?
C30 O1 Ti1 P2 -24.2(6) . . . . ?
C49 C43 C44 C45 -177.7(9) . . . . ?
C48 C43 C44 C45 0 . . . . ?
C43 C44 C45 C46 0 . . . . ?
C44 C45 C46 C47 0 . . . . ?
C45 C46 C47 C48 0 . . . . ?
C46 C47 C48 C43 0 . . . . ?
C49 C43 C48 C47 177.6(10) . . . . ?
C44 C43 C48 C47 0 . . . . ?
C49A C43A C44A C45A -177.9(18) . . . . ?
C48A C43A C44A C45A 0 . . . . ?
C43A C44A C45A C46A 0 . . . . ?
C44A C45A C46A C47A 0 . . . . ?
C45A C46A C47A C48A 0 . . . . ?
C46A C47A C48A C43A 0 . . . . ?
C49A C43A C48A C47A 177.9(17) . . . . ?
C44A C43A C48A C47A 0 . . . . ?
