#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:12:08 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706238.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_7706238
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  Cl1  N2  O1  P2  Si1  Ti1, 0.5(C7 H8)'
_chemical_formula_sum            'C44.5 H74 Cl N2 O P2 Si Ti'
_chemical_formula_weight         826.43
_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   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             2020-09-28T12:21:13-00:00
_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                100.092(3)
_cell_angle_beta                 90.957(3)
_cell_angle_gamma                106.801(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5032(4)
_cell_length_b                   11.8444(5)
_cell_length_c                   22.1430(10)
_cell_measurement_reflns_used    10014
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.68
_cell_measurement_wavelength     0.71073
_cell_volume                     2343.10(18)
_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 0.978
_diffrn_measurement_details      ' 213 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  0.0525
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20522
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.678
_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    0.367
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     449
_refine_ls_number_reflns         11068
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1017P)²+5.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2194
_reflns_Friedel_coverage         0
_reflns_number_gt                7330
_reflns_number_total             11068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04014b2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7706236--7706242.cif.'
_cod_original_formula_sum        'C44.50 H74 Cl N2 O P2 Si Ti'
_cod_database_code               7706238
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.957
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 0.1950(3) 0.1224(2) 0.62080(12) 0.0280(8) Uani 1 1 d G . . . .
C2 C 0.0976(3) 0.0084(2) 0.61836(12) 0.0323(9) Uani 1 1 d G . . . .
C3 C 0.1155(4) -0.08891(19) 0.57742(15) 0.0491(14) Uani 1 1 d G . . . .
H3 H 0.048911 -0.166792 0.575752 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2308(4) -0.0723(3) 0.53890(13) 0.0619(19) Uani 1 1 d G . . . .
H4 H 0.243024 -0.138778 0.510918 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3282(3) 0.0417(3) 0.54134(13) 0.0574(17) Uani 1 1 d G . . . .
H5 H 0.406983 0.053068 0.515018 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3103(3) 0.1390(3) 0.58229(14) 0.0404(11) Uani 1 1 d DG . . . .
C7 C -0.0334(5) -0.0156(4) 0.6581(2) 0.0334(9) Uani 1 1 d . . . . .
H7 H -0.040038 0.063368 0.680751 0.04 Uiso 1 1 calc R U . . .
C8 C -0.1790(6) -0.0801(5) 0.6191(3) 0.0508(14) Uani 1 1 d . . . . .
H8A H -0.192226 -0.032653 0.588562 0.076 Uiso 1 1 calc R U . . .
H8B H -0.261188 -0.089511 0.645799 0.076 Uiso 1 1 calc R U . . .
H8C H -0.176422 -0.159436 0.598024 0.076 Uiso 1 1 calc R U . . .
C9 C -0.0106(6) -0.0897(4) 0.7055(2) 0.0422(11) Uani 1 1 d . . . . .
H9A H 0.006756 -0.163878 0.684308 0.063 Uiso 1 1 calc R U . . .
H9B H -0.09867 -0.109697 0.728591 0.063 Uiso 1 1 calc R U . . .
H9C H 0.074728 -0.043094 0.733894 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4173(4) 0.2627(3) 0.5835(2) 0.0609(18) Uani 1 1 d D . . . .
H10 H 0.426197 0.310176 0.626169 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3630(7) 0.3305(6) 0.5394(3) 0.079(2) Uani 1 1 d D . . . .
H11A H 0.350739 0.284334 0.49737 0.118 Uiso 1 1 calc R U . . .
H11B H 0.435378 0.409317 0.541157 0.118 Uiso 1 1 calc R U . . .
H11C H 0.268326 0.341232 0.551571 0.118 Uiso 1 1 calc R U . . .
C12 C 0.5722(6) 0.2591(10) 0.5661(4) 0.121(4) Uani 1 1 d D . . . .
H12A H 0.591576 0.188838 0.578048 0.182 Uiso 1 1 calc R U . . .
H12B H 0.645687 0.332289 0.587677 0.182 Uiso 1 1 calc R U . . .
H12C H 0.578016 0.253942 0.521637 0.182 Uiso 1 1 calc R U . . .
C13 C 0.4067(2) 0.5226(2) 0.80355(11) 0.0280(9) Uani 1 1 d G . . . .
C14 C 0.5445(3) 0.5706(2) 0.78276(11) 0.0314(9) Uani 1 1 d G . . . .
C15 C 0.6571(2) 0.6503(3) 0.82341(16) 0.0480(14) Uani 1 1 d G . . . .
H15 H 0.751288 0.683125 0.809206 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6319(3) 0.6818(3) 0.88485(14) 0.0573(17) Uani 1 1 d G . . . .
H16 H 0.70891 0.736245 0.912635 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4941(4) 0.6338(3) 0.90564(10) 0.068(2) Uani 1 1 d G . . . .
H17 H 0.476919 0.65532 0.947633 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3815(3) 0.5541(3) 0.86499(13) 0.0522(15) Uani 1 1 d G . . . .
C19 C 0.5759(5) 0.5393(4) 0.7160(3) 0.0510(14) Uani 1 1 d D . . . .
H19 H 0.504798 0.459924 0.697153 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5587(9) 0.6342(7) 0.6795(3) 0.089(3) Uani 1 1 d D . . . .
H20A H 0.463947 0.649581 0.686948 0.133 Uiso 1 1 calc R U . . .
H20B H 0.562109 0.604651 0.635504 0.133 Uiso 1 1 calc R U . . .
H20C H 0.638958 0.708709 0.692764 0.133 Uiso 1 1 calc R U . . .
C21 C 0.7338(7) 0.5318(9) 0.7083(5) 0.125(4) Uani 1 1 d D . . . .
H21A H 0.80224 0.612957 0.712806 0.187 Uiso 1 1 calc R U . . .
H21B H 0.738771 0.48608 0.667344 0.187 Uiso 1 1 calc R U . . .
H21C H 0.760874 0.491476 0.739711 0.187 Uiso 1 1 calc R U . . .
C22 C 0.2232(8) 0.5131(5) 0.8901(2) 0.094(3) Uani 1 1 d D . . . .
H22 H 0.15681 0.450255 0.857474 0.113 Uiso 1 1 calc R U . . .
C23 C 0.1532(7) 0.6155(8) 0.9074(3) 0.092(3) Uani 1 1 d D . . . .
H23A H 0.057871 0.584567 0.924169 0.138 Uiso 1 1 calc R U . . .
H23B H 0.138591 0.647527 0.870604 0.138 Uiso 1 1 calc R U . . .
H23C H 0.218511 0.679508 0.938254 0.138 Uiso 1 1 calc R U . . .
C24 C 0.2377(11) 0.4555(6) 0.9462(3) 0.126(5) Uani 1 1 d D . . . .
H24A H 0.303464 0.515501 0.978627 0.189 Uiso 1 1 calc R U . . .
H24B H 0.278452 0.388384 0.934084 0.189 Uiso 1 1 calc R U . . .
H24C H 0.140331 0.425867 0.961643 0.189 Uiso 1 1 calc R U . . .
C25 C -0.0062(4) 0.2404(4) 0.59196(19) 0.0292(9) Uani 1 1 d . . . . .
H25A H 0.044658 0.208456 0.558008 0.044 Uiso 1 1 calc R U . . .
H25B H -0.038688 0.30608 0.581061 0.044 Uiso 1 1 calc R U . . .
H25C H -0.092044 0.176524 0.599692 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0975(4) 0.2868(3) 0.64906(18) 0.0236(8) Uani 1 1 d . . . . .
C27 C 0.0981(4) 0.3996(4) 0.68299(18) 0.0255(8) Uani 1 1 d . . . . .
H27 H 0.020697 0.429693 0.672057 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1994(4) 0.4721(4) 0.73089(19) 0.0265(8) Uani 1 1 d . . . . .
C29 C 0.1946(6) 0.6007(4) 0.7462(2) 0.0380(10) Uani 1 1 d . . . . .
H29A H 0.27484 0.647588 0.777036 0.057 Uiso 1 1 calc R U . . .
H29B H 0.099853 0.602161 0.762681 0.057 Uiso 1 1 calc R U . . .
H29C H 0.205834 0.635508 0.708943 0.057 Uiso 1 1 calc R U . . .
C30 C 0.0674(5) -0.0803(4) 0.8695(2) 0.0375(10) Uani 1 1 d . . . . .
H30A H 0.007426 -0.124243 0.898366 0.056 Uiso 1 1 calc R U . . .
H30B H 0.119048 -0.131624 0.845526 0.056 Uiso 1 1 calc R U . . .
H30C H 0.00358 -0.057521 0.841731 0.056 Uiso 1 1 calc R U . . .
C31 C 0.0941(5) 0.1484(4) 0.9557(2) 0.0331(9) Uani 1 1 d . . . . .
H31A H 0.023706 0.098519 0.979321 0.05 Uiso 1 1 calc R U . . .
H31B H 0.040409 0.176589 0.92629 0.05 Uiso 1 1 calc R U . . .
H31C H 0.159611 0.217628 0.983864 0.05 Uiso 1 1 calc R U . . .
C32 C 0.3158(5) 0.0170(4) 0.9719(2) 0.0383(11) Uani 1 1 d . . . . .
H32A H 0.397392 0.087487 0.990294 0.057 Uiso 1 1 calc R U . . .
H32B H 0.355261 -0.046992 0.95208 0.057 Uiso 1 1 calc R U . . .
H32C H 0.252703 -0.011233 1.004095 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5631(4) 0.0007(4) 0.8488(2) 0.0314(9) Uani 1 1 d . . . . .
H33 H 0.571566 0.015074 0.894776 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4363(5) -0.1158(4) 0.8282(3) 0.0438(12) Uani 1 1 d . . . . .
H34A H 0.441085 -0.146808 0.784431 0.066 Uiso 1 1 calc R U . . .
H34B H 0.341846 -0.099365 0.834583 0.066 Uiso 1 1 calc R U . . .
H34C H 0.445291 -0.175651 0.852278 0.066 Uiso 1 1 calc R U . . .
C35 C 0.7091(5) -0.0192(4) 0.8281(3) 0.0404(11) Uani 1 1 d . . . . .
H35A H 0.722609 -0.088894 0.842893 0.061 Uiso 1 1 calc R U . . .
H35B H 0.791005 0.052211 0.845045 0.061 Uiso 1 1 calc R U . . .
H35C H 0.706821 -0.033592 0.783062 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6999(4) 0.2566(3) 0.86098(19) 0.0259(8) Uani 1 1 d . . . . .
H36 H 0.785237 0.242777 0.838179 0.031 Uiso 1 1 calc R U . . .
C37 C 0.7311(5) 0.2560(4) 0.9292(2) 0.0342(9) Uani 1 1 d . . . . .
H37A H 0.81373 0.326365 0.946743 0.051 Uiso 1 1 calc R U . . .
H37B H 0.755994 0.182738 0.933024 0.051 Uiso 1 1 calc R U . . .
H37C H 0.643304 0.258558 0.951374 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6872(5) 0.3803(4) 0.8540(2) 0.0376(11) Uani 1 1 d . . . . .
H38A H 0.614167 0.400817 0.881075 0.056 Uiso 1 1 calc R U . . .
H38B H 0.656308 0.377868 0.811251 0.056 Uiso 1 1 calc R U . . .
H38C H 0.783101 0.441013 0.865307 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5226(4) 0.1341(4) 0.7420(2) 0.0316(9) Uani 1 1 d . . . . .
C40 C 0.6753(5) 0.1733(6) 0.7180(2) 0.0456(13) Uani 1 1 d . . . . .
H40A H 0.665565 0.16781 0.673333 0.068 Uiso 1 1 calc R U . . .
H40B H 0.732327 0.120879 0.727479 0.068 Uiso 1 1 calc R U . . .
H40C H 0.726084 0.256439 0.737657 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4379(5) 0.0096(5) 0.7072(2) 0.0446(12) Uani 1 1 d . . . . .
H41A H 0.346691 -0.020792 0.726951 0.067 Uiso 1 1 calc R U . . .
H41B H 0.498505 -0.044643 0.707469 0.067 Uiso 1 1 calc R U . . .
H41C H 0.413823 0.014018 0.664584 0.067 Uiso 1 1 calc R U . . .
C42 C 0.1002(5) 0.5550(7) 0.5344(3) 0.0553(12) Uiso 0.5 1 d DG . P A -1
C43 C 0.1018(6) 0.4849(7) 0.4773(3) 0.0553(12) Uiso 0.5 1 d DG . P A -1
H43 H 0.192225 0.475664 0.462927 0.066 Uiso 0.5 1 calc R U P A -1
C44 C -0.0289(7) 0.4283(7) 0.4410(3) 0.0553(12) Uiso 0.5 1 d G . P A -1
H44 H -0.027809 0.38043 0.401963 0.066 Uiso 0.5 1 calc R U P A -1
C45 C -0.1612(6) 0.4419(7) 0.4620(3) 0.0553(12) Uiso 0.5 1 d G . P A -1
H45 H -0.250553 0.403197 0.437255 0.066 Uiso 0.5 1 calc R U P A -1
C46 C -0.1628(5) 0.5120(7) 0.5192(4) 0.0553(12) Uiso 0.5 1 d G . P A -1
H46 H -0.253265 0.521197 0.533511 0.066 Uiso 0.5 1 calc R U P A -1
C47 C -0.0321(7) 0.5685(7) 0.5554(3) 0.0553(12) Uiso 0.5 1 d DG . P A -1
H47 H -0.033232 0.616432 0.594475 0.066 Uiso 0.5 1 calc R U P A -1
C48 C 0.2415(7) 0.6138(11) 0.5745(4) 0.069(4) Uiso 0.5 1 d D . P A -1
H48A H 0.236305 0.578937 0.611667 0.104 Uiso 0.5 1 calc R U P A -1
H48B H 0.255299 0.700218 0.585937 0.104 Uiso 0.5 1 calc R U P A -1
H48C H 0.324613 0.6003 0.551743 0.104 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.03680(9) 0.20817(9) 0.79689(4) 0.0257(2) Uani 1 1 d . . . . .
N1 N 0.1834(3) 0.2245(3) 0.66523(14) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.2941(3) 0.4342(3) 0.76117(15) 0.0237(7) Uani 1 1 d . . . . .
O1 O 0.4438(3) 0.2155(3) 0.73435(13) 0.0288(6) Uani 1 1 d . . . . .
P1 P 0.34505(11) 0.18469(10) 0.85896(5) 0.0279(2) Uani 1 1 d . . . . .
P2 P 0.53307(10) 0.13617(9) 0.82807(5) 0.0224(2) Uani 1 1 d . . . . .
Si1 Si 0.20542(11) 0.05812(10) 0.91344(5) 0.0260(2) Uani 1 1 d . . . . .
Ti1 Ti 0.27134(7) 0.25213(6) 0.75772(3) 0.02046(17) Uani 1 1 d . . . . .
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 . . ?
C2 C1 N1 121.2(2) . . ?
C6 C1 N1 118.8(2) . . ?
C3 C2 C1 120 . . ?
C3 C2 C7 117.3(2) . . ?
C1 C2 C7 122.7(2) . . ?
C2 C3 C4 120 . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C3 C4 C5 120 . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C6 C5 C4 120 . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C5 C6 C1 120 . . ?
C5 C6 C10 118.9(3) . . ?
C1 C6 C10 121.1(3) . . ?
C2 C7 C9 110.3(4) . . ?
C2 C7 C8 111.7(4) . . ?
C9 C7 C8 109.9(4) . . ?
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 . . ?
C6 C10 C11 112.0(4) . . ?
C6 C10 C12 113.2(5) . . ?
C11 C10 C12 107.2(4) . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
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 . . ?
C14 C13 N2 118.9(2) . . ?
C18 C13 N2 121.0(2) . . ?
C15 C14 C13 120 . . ?
C15 C14 C19 118.4(2) . . ?
C13 C14 C19 121.6(2) . . ?
C14 C15 C16 120 . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C17 C16 C15 120 . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C18 C17 C16 120 . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C17 C18 C13 120 . . ?
C17 C18 C22 117.3(3) . . ?
C13 C18 C22 122.4(3) . . ?
C14 C19 C20 111.4(4) . . ?
C14 C19 C21 112.9(5) . . ?
C20 C19 C21 106.1(5) . . ?
C14 C19 H19 108.8 . . ?
C20 C19 H19 108.8 . . ?
C21 C19 H19 108.8 . . ?
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 . . ?
C23 C22 C24 110.5(6) . . ?
C23 C22 C18 113.9(4) . . ?
C24 C22 C18 107.7(5) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C18 C22 H22 108.2 . . ?
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 123.0(4) . . ?
N1 C26 C25 121.1(4) . . ?
C27 C26 C25 115.8(3) . . ?
C28 C27 C26 127.5(4) . . ?
C28 C27 H27 116.2 . . ?
C26 C27 H27 116.2 . . ?
N2 C28 C27 124.2(4) . . ?
N2 C28 C29 121.5(4) . . ?
C27 C28 C29 114.3(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 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 109.6(4) . . ?
C35 C33 P2 113.1(3) . . ?
C34 C33 P2 115.3(3) . . ?
C35 C33 H33 106 . . ?
C34 C33 H33 106 . . ?
P2 C33 H33 106 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 109.5(4) . . ?
C37 C36 P2 111.2(3) . . ?
C38 C36 P2 111.2(3) . . ?
C37 C36 H36 108.3 . . ?
C38 C36 H36 108.3 . . ?
P2 C36 H36 108.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C41 109.3(3) . . ?
O1 C39 C40 110.4(4) . . ?
C41 C39 C40 109.6(4) . . ?
O1 C39 P2 104.9(3) . . ?
C41 C39 P2 110.6(3) . . ?
C40 C39 P2 111.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120 . . ?
C43 C42 C48 120.00(11) . . ?
C47 C42 C48 119.98(11) . . ?
C42 C43 C44 120 . . ?
C42 C43 H43 120 . . ?
C44 C43 H43 120 . . ?
C43 C44 C45 120 . . ?
C43 C44 H44 120 . . ?
C45 C44 H44 120 . . ?
C46 C45 C44 120 . . ?
C46 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
C45 C46 C47 120 . . ?
C45 C46 H46 120 . . ?
C47 C46 H46 120 . . ?
C46 C47 C42 120 . . ?
C46 C47 H47 120 . . ?
C42 C47 H47 120 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C26 N1 C1 117.8(3) . . ?
C26 N1 Ti1 121.6(3) . . ?
C1 N1 Ti1 119.7(2) . . ?
C28 N2 C13 118.2(3) . . ?
C28 N2 Ti1 122.7(3) . . ?
C13 N2 Ti1 118.7(2) . . ?
C39 O1 Ti1 140.5(3) . . ?
P2 P1 Si1 113.51(6) . . ?
P2 P1 Ti1 97.94(5) . . ?
Si1 P1 Ti1 129.32(5) . . ?
C36 P2 C33 103.86(18) . . ?
C36 P2 C39 106.6(2) . . ?
C33 P2 C39 114.2(2) . . ?
C36 P2 P1 109.27(14) . . ?
C33 P2 P1 118.12(14) . . ?
C39 P2 P1 104.32(13) . . ?
C31 Si1 C32 107.5(2) . . ?
C31 Si1 C30 105.2(2) . . ?
C32 Si1 C30 109.9(2) . . ?
C31 Si1 P1 103.09(14) . . ?
C32 Si1 P1 112.82(15) . . ?
C30 Si1 P1 117.34(16) . . ?
O1 Ti1 N2 111.17(13) . . ?
O1 Ti1 N1 93.66(12) . . ?
N2 Ti1 N1 86.33(12) . . ?
O1 Ti1 Cl1 153.20(10) . . ?
N2 Ti1 Cl1 95.10(9) . . ?
N1 Ti1 Cl1 93.21(9) . . ?
O1 Ti1 P1 80.23(9) . . ?
N2 Ti1 P1 118.28(10) . . ?
N1 Ti1 P1 155.27(10) . . ?
Cl1 Ti1 P1 82.75(4) . . ?
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 1.39 . ?
C1 C6 1.39 . ?
C1 N1 1.452(4) . ?
C2 C3 1.39 . ?
C2 C7 1.525(5) . ?
C3 C4 1.39 . ?
C3 H3 0.95 . ?
C4 C5 1.39 . ?
C4 H4 0.95 . ?
C5 C6 1.39 . ?
C5 H5 0.95 . ?
C6 C10 1.519(2) . ?
C7 C9 1.531(6) . ?
C7 C8 1.537(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 1.537(2) . ?
C10 C12 1.538(2) . ?
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 1.39 . ?
C13 C18 1.39 . ?
C13 N2 1.448(4) . ?
C14 C15 1.39 . ?
C14 C19 1.516(6) . ?
C15 C16 1.39 . ?
C15 H15 0.95 . ?
C16 C17 1.39 . ?
C16 H16 0.95 . ?
C17 C18 1.39 . ?
C17 H17 0.95 . ?
C18 C22 1.584(7) . ?
C19 C20 1.537(2) . ?
C19 C21 1.539(2) . ?
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 1.540(2) . ?
C22 C24 1.541(2) . ?
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 1.508(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N1 1.330(5) . ?
C26 C27 1.411(6) . ?
C27 C28 1.399(6) . ?
C27 H27 0.95 . ?
C28 N2 1.334(5) . ?
C28 C29 1.516(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 Si1 1.873(5) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si1 1.865(5) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 Si1 1.867(4) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C35 1.538(6) . ?
C33 C34 1.538(6) . ?
C33 P2 1.839(4) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C37 1.536(6) . ?
C36 C38 1.538(5) . ?
C36 P2 1.836(4) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 O1 1.411(5) . ?
C39 C41 1.520(7) . ?
C39 C40 1.526(6) . ?
C39 P2 1.903(4) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 C43 1.39 . ?
C42 C47 1.39 . ?
C42 C48 1.5088(13) . ?
C43 C44 1.39 . ?
C43 H43 0.95 . ?
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 H47 0.95 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
Cl1 Ti1 2.3545(11) . ?
N1 Ti1 2.133(3) . ?
N2 Ti1 2.091(3) . ?
O1 Ti1 1.872(3) . ?
P1 P2 2.1183(14) . ?
P1 Si1 2.2363(15) . ?
P1 Ti1 2.6558(12) . ?
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 0 . . . . ?
N1 C1 C2 C3 -176.9(3) . . . . ?
C6 C1 C2 C7 -178.4(3) . . . . ?
N1 C1 C2 C7 4.7(3) . . . . ?
C1 C2 C3 C4 0 . . . . ?
C7 C2 C3 C4 178.5(3) . . . . ?
C2 C3 C4 C5 0 . . . . ?
C3 C4 C5 C6 0 . . . . ?
C4 C5 C6 C1 0 . . . . ?
C4 C5 C6 C10 -179.3(3) . . . . ?
C2 C1 C6 C5 0 . . . . ?
N1 C1 C6 C5 176.9(3) . . . . ?
C2 C1 C6 C10 179.3(3) . . . . ?
N1 C1 C6 C10 -3.7(3) . . . . ?
C3 C2 C7 C9 69.3(4) . . . . ?
C1 C2 C7 C9 -112.2(3) . . . . ?
C3 C2 C7 C8 -53.3(4) . . . . ?
C1 C2 C7 C8 125.2(3) . . . . ?
C5 C6 C10 C11 91.0(5) . . . . ?
C1 C6 C10 C11 -88.4(5) . . . . ?
C5 C6 C10 C12 -30.3(5) . . . . ?
C1 C6 C10 C12 150.3(4) . . . . ?
C18 C13 C14 C15 0 . . . . ?
N2 C13 C14 C15 -176.2(3) . . . . ?
C18 C13 C14 C19 -179.5(3) . . . . ?
N2 C13 C14 C19 4.3(4) . . . . ?
C13 C14 C15 C16 0 . . . . ?
C19 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 0 . . . . ?
C15 C16 C17 C18 0 . . . . ?
C16 C17 C18 C13 0 . . . . ?
C16 C17 C18 C22 -174.0(4) . . . . ?
C14 C13 C18 C17 0 . . . . ?
N2 C13 C18 C17 176.1(3) . . . . ?
C14 C13 C18 C22 173.6(4) . . . . ?
N2 C13 C18 C22 -10.3(4) . . . . ?
C15 C14 C19 C20 -83.5(5) . . . . ?
C13 C14 C19 C20 96.0(5) . . . . ?
C15 C14 C19 C21 35.9(5) . . . . ?
C13 C14 C19 C21 -144.7(4) . . . . ?
C17 C18 C22 C23 65.3(5) . . . . ?
C13 C18 C22 C23 -108.5(4) . . . . ?
C17 C18 C22 C24 -57.6(5) . . . . ?
C13 C18 C22 C24 128.6(4) . . . . ?
N1 C26 C27 C28 11.2(6) . . . . ?
C25 C26 C27 C28 -168.1(4) . . . . ?
C26 C27 C28 N2 -15.4(7) . . . . ?
C26 C27 C28 C29 164.3(4) . . . . ?
C47 C42 C43 C44 0 . . . . ?
C48 C42 C43 C44 178.4(9) . . . . ?
C42 C43 C44 C45 0 . . . . ?
C43 C44 C45 C46 0 . . . . ?
C44 C45 C46 C47 0 . . . . ?
C45 C46 C47 C42 0 . . . . ?
C43 C42 C47 C46 0 . . . . ?
C48 C42 C47 C46 -178.4(9) . . . . ?
C27 C26 N1 C1 -167.9(3) . . . . ?
C25 C26 N1 C1 11.3(5) . . . . ?
C27 C26 N1 Ti1 22.7(5) . . . . ?
C25 C26 N1 Ti1 -158.0(3) . . . . ?
C2 C1 N1 C26 -89.2(3) . . . . ?
C6 C1 N1 C26 93.9(3) . . . . ?
C2 C1 N1 Ti1 80.3(3) . . . . ?
C6 C1 N1 Ti1 -96.5(2) . . . . ?
C27 C28 N2 C13 171.3(4) . . . . ?
C29 C28 N2 C13 -8.4(6) . . . . ?
C27 C28 N2 Ti1 -16.1(6) . . . . ?
C29 C28 N2 Ti1 164.2(3) . . . . ?
C14 C13 N2 C28 -94.1(4) . . . . ?
C18 C13 N2 C28 89.8(4) . . . . ?
C14 C13 N2 Ti1 93.0(3) . . . . ?
C18 C13 N2 Ti1 -83.2(3) . . . . ?
C41 C39 O1 Ti1 69.9(5) . . . . ?
C40 C39 O1 Ti1 -169.4(3) . . . . ?
P2 C39 O1 Ti1 -48.7(5) . . . . ?
C37 C36 P2 C33 -51.6(3) . . . . ?
C38 C36 P2 C33 -173.9(3) . . . . ?
C37 C36 P2 C39 -172.5(3) . . . . ?
C38 C36 P2 C39 65.2(3) . . . . ?
C37 C36 P2 P1 75.3(3) . . . . ?
C38 C36 P2 P1 -47.0(3) . . . . ?
C35 C33 P2 C36 -54.3(4) . . . . ?
C34 C33 P2 C36 178.5(4) . . . . ?
C35 C33 P2 C39 61.4(4) . . . . ?
C34 C33 P2 C39 -65.8(4) . . . . ?
C35 C33 P2 P1 -175.5(3) . . . . ?
C34 C33 P2 P1 57.3(4) . . . . ?
C39 O1 Ti1 N2 151.7(4) . . . . ?
C39 O1 Ti1 N1 -120.8(4) . . . . ?
C39 O1 Ti1 Cl1 -16.3(5) . . . . ?
C39 O1 Ti1 P1 35.1(4) . . . . ?
