#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:12:08 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706236.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_7706236
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         'C50 H84 Cl N2 O2 P2 Si Ti, C7 H8'
_chemical_formula_sum            'C57 H92 Cl N2 O2 P2 Si Ti'
_chemical_formula_weight         1010.7
_chemical_properties_physical    Air-sensitive,Moisture-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             2020-10-08T14:22:03-00:00
_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                100.401(7)
_cell_angle_beta                 93.628(9)
_cell_angle_gamma                96.455(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9965(8)
_cell_length_b                   10.3489(8)
_cell_length_c                   28.541(3)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      57.88
_cell_measurement_theta_min      15.48
_cell_measurement_wavelength     1.34143
_cell_volume                     2875.1(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      ' 1216 frames, detector distance = 80 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_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  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_av_unetI/netI     0.1891
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24534
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        52.497
_diffrn_reflns_theta_max         52.497
_diffrn_reflns_theta_min         9.94
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.7574
_exptl_absorpt_correction_T_min  0.0343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.5
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0702
_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)+(0.0903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0
_reflns_number_gt                4787
_reflns_number_total             9670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04014b2.cif
_cod_data_source_block           4d
_cod_depositor_comments
'Adding full bibliography for 7706236--7706242.cif.'
_cod_database_code               7706236
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 0.1823(4) 0.2684(4) 0.31812(17) 0.0304(10) Uani 1 1 d . . . . .
C2 C 0.0651(4) 0.2504(4) 0.34123(18) 0.0370(11) Uani 1 1 d . . . . .
C3 C 0.0148(5) 0.1214(4) 0.3442(2) 0.0455(13) Uani 1 1 d . . . . .
H3 H -0.065732 0.105824 0.359356 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0803(5) 0.0152(4) 0.3252(2) 0.0455(13) Uani 1 1 d . . . . .
H4 H 0.044403 -0.072273 0.327352 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1950(5) 0.0361(4) 0.30380(19) 0.0411(12) Uani 1 1 d . . . . .
H5 H 0.239376 -0.037569 0.291306 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2507(4) 0.1632(4) 0.29943(17) 0.0346(11) Uani 1 1 d . . . . .
C7 C -0.0023(5) 0.3657(5) 0.3662(2) 0.0490(14) Uani 1 1 d . . . . .
H7 H 0.031931 0.446081 0.353507 0.059 Uiso 1 1 calc R U . . .
C8 C -0.1545(5) 0.3471(6) 0.3583(2) 0.0662(16) Uani 1 1 d . . . . .
H8A H -0.190956 0.268124 0.369999 0.099 Uiso 1 1 calc R U . . .
H8B H -0.181649 0.336264 0.324041 0.099 Uiso 1 1 calc R U . . .
H8C H -0.189847 0.424936 0.375630 0.099 Uiso 1 1 calc R U . . .
C9 C 0.0370(6) 0.3931(6) 0.4191(2) 0.0751(19) Uani 1 1 d . . . . .
H9A H -0.002901 0.470641 0.434343 0.113 Uiso 1 1 calc R U . . .
H9B H 0.135667 0.410432 0.424846 0.113 Uiso 1 1 calc R U . . .
H9C H 0.003960 0.316108 0.432595 0.113 Uiso 1 1 calc R U . . .
C10 C 0.3815(4) 0.1818(4) 0.27560(18) 0.0399(12) Uani 1 1 d . . . . .
H10 H 0.402782 0.278497 0.275442 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3721(5) 0.1094(5) 0.2244(2) 0.0533(14) Uani 1 1 d . . . . .
H11A H 0.355836 0.013790 0.223500 0.080 Uiso 1 1 calc R U . . .
H11B H 0.456924 0.130761 0.210439 0.080 Uiso 1 1 calc R U . . .
H11C H 0.297420 0.136685 0.206163 0.080 Uiso 1 1 calc R U . . .
C12 C 0.4989(5) 0.1410(5) 0.3049(2) 0.0528(14) Uani 1 1 d . . . . .
H12A H 0.503952 0.188733 0.338053 0.079 Uiso 1 1 calc R U . . .
H12B H 0.583957 0.162790 0.291106 0.079 Uiso 1 1 calc R U . . .
H12C H 0.483595 0.045443 0.304272 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3853(5) 0.4156(4) 0.38582(18) 0.0427(12) Uani 1 1 d . . . . .
H13A H 0.343826 0.324217 0.384078 0.064 Uiso 1 1 calc R U . . .
H13B H 0.368971 0.469653 0.416325 0.064 Uiso 1 1 calc R U . . .
H13C H 0.482825 0.416957 0.383489 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3242(4) 0.4708(4) 0.34515(17) 0.0310(10) Uani 1 1 d . . . . .
C15 C 0.3704(4) 0.6122(4) 0.33916(17) 0.0317(11) Uani 1 1 d . . . . .
H15 H 0.285015 0.648325 0.331003 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4352(4) 0.7071(4) 0.38447(17) 0.0322(11) Uani 1 1 d . . . . .
C17 C 0.3771(5) 0.8366(4) 0.39594(19) 0.0424(12) Uani 1 1 d . . . . .
H17A H 0.286101 0.820287 0.406282 0.064 Uiso 1 1 calc R U . . .
H17B H 0.372494 0.876643 0.367375 0.064 Uiso 1 1 calc R U . . .
H17C H 0.434991 0.896799 0.421604 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5854(5) 0.7437(4) 0.45543(18) 0.0357(11) Uani 1 1 d . . . . .
C19 C 0.7264(5) 0.7839(4) 0.46041(19) 0.0409(12) Uani 1 1 d . . . . .
C20 C 0.7867(5) 0.8391(4) 0.5052(2) 0.0469(13) Uani 1 1 d . . . . .
H20 H 0.881084 0.867832 0.508628 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7162(6) 0.8546(4) 0.5453(2) 0.0477(14) Uani 1 1 d . . . . .
H21 H 0.760876 0.892183 0.575898 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5787(5) 0.8141(4) 0.5399(2) 0.0469(13) Uani 1 1 d . . . . .
H22 H 0.528854 0.824549 0.567348 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5105(5) 0.7578(4) 0.49510(19) 0.0393(12) Uani 1 1 d . . . . .
C24 C 0.8040(5) 0.7686(4) 0.4162(2) 0.0466(13) Uani 1 1 d . . . . .
H24 H 0.765035 0.683381 0.394799 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7839(6) 0.8814(5) 0.3887(2) 0.0580(14) Uani 1 1 d . . . . .
H25A H 0.687142 0.887484 0.383440 0.087 Uiso 1 1 calc R U . . .
H25B H 0.822238 0.862899 0.357757 0.087 Uiso 1 1 calc R U . . .
H25C H 0.829501 0.965350 0.407356 0.087 Uiso 1 1 calc R U . . .
C26 C 0.9550(5) 0.7644(6) 0.4253(3) 0.0738(19) Uani 1 1 d . . . . .
H26A H 0.999296 0.853134 0.439956 0.111 Uiso 1 1 calc R U . . .
H26B H 0.992845 0.734753 0.394909 0.111 Uiso 1 1 calc R U . . .
H26C H 0.970019 0.702763 0.446835 0.111 Uiso 1 1 calc R U . . .
C27 C 0.3601(5) 0.7076(4) 0.49319(19) 0.0424(12) Uani 1 1 d . . . . .
H27 H 0.325353 0.678493 0.458833 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2803(6) 0.8197(5) 0.5156(2) 0.0588(15) Uani 1 1 d . . . . .
H28A H 0.306580 0.844160 0.550056 0.088 Uiso 1 1 calc R U . . .
H28B H 0.183206 0.788766 0.510395 0.088 Uiso 1 1 calc R U . . .
H28C H 0.300421 0.896958 0.500702 0.088 Uiso 1 1 calc R U . . .
C29 C 0.3334(5) 0.5896(5) 0.5181(2) 0.0522(14) Uani 1 1 d . . . . .
H29A H 0.384103 0.518662 0.504040 0.078 Uiso 1 1 calc R U . . .
H29B H 0.236560 0.557325 0.514006 0.078 Uiso 1 1 calc R U . . .
H29C H 0.362243 0.617046 0.552267 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4520(4) 0.6118(4) 0.29333(17) 0.0325(11) Uani 1 1 d . . . . .
C31 C 0.4799(4) 0.7536(4) 0.28446(17) 0.0333(11) Uani 1 1 d . . . . .
H31A H 0.393050 0.788504 0.279302 0.040 Uiso 1 1 calc R U . . .
H31B H 0.530988 0.810495 0.313075 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5598(5) 0.7598(4) 0.2414(2) 0.0453(13) Uani 1 1 d . . . . .
H32A H 0.505013 0.709926 0.212351 0.054 Uiso 1 1 calc R U . . .
H32B H 0.578943 0.853103 0.237668 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6914(5) 0.7027(5) 0.2463(2) 0.0447(12) Uani 1 1 d . . . . .
H33A H 0.750954 0.758286 0.273156 0.054 Uiso 1 1 calc R U . . .
H33B H 0.737923 0.702822 0.216647 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6654(5) 0.5611(4) 0.25521(19) 0.0435(12) Uani 1 1 d . . . . .
H34A H 0.616688 0.503439 0.226308 0.052 Uiso 1 1 calc R U . . .
H34B H 0.753038 0.528130 0.260975 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5831(4) 0.5522(4) 0.29770(18) 0.0376(12) Uani 1 1 d . . . . .
H35A H 0.562388 0.458125 0.300345 0.045 Uiso 1 1 calc R U . . .
H35B H 0.637467 0.599195 0.327318 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3326(5) 0.5135(5) 0.12588(19) 0.0448(12) Uani 1 1 d . . . . .
H36 H 0.380578 0.602286 0.141545 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3219(6) 0.5124(6) 0.0719(2) 0.0607(15) Uani 1 1 d . . . . .
H37A H 0.412364 0.531752 0.061487 0.091 Uiso 1 1 calc R U . . .
H37B H 0.266025 0.579799 0.064944 0.091 Uiso 1 1 calc R U . . .
H37C H 0.280407 0.424983 0.054687 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4219(5) 0.4111(5) 0.1382(2) 0.0560(15) Uani 1 1 d . . . . .
H38A H 0.381595 0.322322 0.122048 0.084 Uiso 1 1 calc R U . . .
H38B H 0.428963 0.415215 0.172891 0.084 Uiso 1 1 calc R U . . .
H38C H 0.512121 0.430466 0.127676 0.084 Uiso 1 1 calc R U . . .
C39 C 0.0804(5) 0.6264(4) 0.13205(19) 0.0421(12) Uani 1 1 d . . . . .
H39 H 0.066793 0.606160 0.096344 0.050 Uiso 1 1 calc R U . . .
C40 C -0.0559(5) 0.6320(5) 0.1518(2) 0.0505(14) Uani 1 1 d . . . . .
H40A H -0.043750 0.654002 0.186783 0.076 Uiso 1 1 calc R U . . .
H40B H -0.111001 0.545723 0.141745 0.076 Uiso 1 1 calc R U . . .
H40C H -0.101272 0.699958 0.139649 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1668(6) 0.7591(5) 0.1475(3) 0.076(2) Uani 1 1 d . . . . .
H41A H 0.118403 0.828721 0.137885 0.114 Uiso 1 1 calc R U . . .
H41B H 0.251894 0.757159 0.132307 0.114 Uiso 1 1 calc R U . . .
H41C H 0.185866 0.777468 0.182340 0.114 Uiso 1 1 calc R U . . .
C42 C -0.1428(6) 0.0912(5) 0.0454(2) 0.0597(15) Uani 1 1 d . . . . .
H42A H -0.190721 0.066429 0.013471 0.090 Uiso 1 1 calc R U . . .
H42B H -0.205919 0.076876 0.069468 0.090 Uiso 1 1 calc R U . . .
H42C H -0.069446 0.036737 0.047705 0.090 Uiso 1 1 calc R U . . .
C43 C -0.2122(6) 0.3729(6) 0.0590(2) 0.0695(17) Uani 1 1 d . . . . .
H43A H -0.272987 0.345398 0.029652 0.104 Uiso 1 1 calc R U . . .
H43B H -0.175348 0.466176 0.061966 0.104 Uiso 1 1 calc R U . . .
H43C H -0.262430 0.361844 0.086654 0.104 Uiso 1 1 calc R U . . .
C44 C 0.0216(7) 0.2969(6) 0.0039(2) 0.0717(17) Uani 1 1 d . . . . .
H44A H 0.097431 0.244435 0.001660 0.108 Uiso 1 1 calc R U . . .
H44B H 0.055850 0.391041 0.007651 0.108 Uiso 1 1 calc R U . . .
H44C H -0.039597 0.269873 -0.025360 0.108 Uiso 1 1 calc R U . . .
C45 C 0.0032(4) 0.2427(4) 0.17330(17) 0.0351(11) Uani 1 1 d . . . . .
C46 C -0.0036(5) 0.0922(4) 0.16735(19) 0.0426(12) Uani 1 1 d . . . . .
H46A H -0.059661 0.049931 0.137527 0.051 Uiso 1 1 calc R U . . .
H46B H 0.088485 0.066665 0.164451 0.051 Uiso 1 1 calc R U . . .
C47 C -0.0633(5) 0.0416(4) 0.2095(2) 0.0479(13) Uani 1 1 d . . . . .
H47A H -0.069020 -0.056210 0.203965 0.057 Uiso 1 1 calc R U . . .
H47B H -0.003414 0.077838 0.239044 0.057 Uiso 1 1 calc R U . . .
C48 C -0.2021(5) 0.0820(5) 0.2160(2) 0.0576(15) Uani 1 1 d . . . . .
H48A H -0.236620 0.052751 0.244649 0.069 Uiso 1 1 calc R U . . .
H48B H -0.264385 0.038069 0.187909 0.069 Uiso 1 1 calc R U . . .
C49 C -0.1985(5) 0.2321(5) 0.2218(2) 0.0492(13) Uani 1 1 d . . . . .
H49A H -0.291395 0.255787 0.224313 0.059 Uiso 1 1 calc R U . . .
H49B H -0.143570 0.275680 0.251755 0.059 Uiso 1 1 calc R U . . .
C50 C -0.1389(4) 0.2822(4) 0.17973(19) 0.0428(13) Uani 1 1 d . . . . .
H50A H -0.134384 0.379913 0.185079 0.051 Uiso 1 1 calc R U . . .
H50B H -0.198465 0.244999 0.150215 0.051 Uiso 1 1 calc R U . . .
C51 C 0.4604(6) 0.9158(5) 0.0766(2) 0.0568(15) Uani 1 1 d . . . . .
C52 C 0.4878(6) 0.8599(5) 0.0313(2) 0.0586(15) Uani 1 1 d . . . . .
H52 H 0.442933 0.884628 0.004527 0.070 Uiso 1 1 calc R U . . .
C53 C 0.5776(6) 0.7699(6) 0.0237(3) 0.0723(18) Uani 1 1 d . . . . .
H53 H 0.595119 0.732865 -0.007935 0.087 Uiso 1 1 calc R U . . .
C54 C 0.6423(7) 0.7335(7) 0.0622(3) 0.085(2) Uani 1 1 d . . . . .
H54 H 0.705190 0.670990 0.057306 0.102 Uiso 1 1 calc R U . . .
C55 C 0.6165(7) 0.7869(7) 0.1075(3) 0.083(2) Uani 1 1 d . . . . .
H55 H 0.660900 0.760849 0.134064 0.100 Uiso 1 1 calc R U . . .
C56 C 0.5270(6) 0.8780(6) 0.1150(2) 0.0646(16) Uani 1 1 d . . . . .
H56 H 0.510472 0.915410 0.146649 0.077 Uiso 1 1 calc R U . . .
C57 C 0.3621(7) 1.0164(6) 0.0851(3) 0.083(2) Uani 1 1 d . . . . .
H57A H 0.385028 1.072559 0.116775 0.124 Uiso 1 1 calc R U . . .
H57B H 0.270184 0.970505 0.083538 0.124 Uiso 1 1 calc R U . . .
H57C H 0.367144 1.071506 0.060583 0.124 Uiso 1 1 calc R U . . .
Cl1 Cl 0.04983(11) 0.62355(11) 0.27725(5) 0.0479(3) Uani 1 1 d . . . . .
N1 N 0.2345(3) 0.4027(3) 0.31376(14) 0.0319(9) Uani 1 1 d . . . . .
N2 N 0.5287(3) 0.6724(3) 0.41007(14) 0.0341(9) Uani 1 1 d . . . . .
O1 O 0.0909(3) 0.3047(3) 0.21432(12) 0.0389(8) Uani 1 1 d . . . . .
O2 O 0.3667(3) 0.5379(3) 0.25327(11) 0.0343(7) Uani 1 1 d . . . . .
P1 P 0.08490(12) 0.29373(11) 0.11938(5) 0.0384(3) Uani 1 1 d . . . . .
P2 P 0.16959(11) 0.49592(11) 0.15239(5) 0.0353(3) Uani 1 1 d . . . . .
Si1 Si -0.07135(14) 0.26918(13) 0.05626(5) 0.0478(4) Uani 1 1 d . . . . .
Ti1 Ti 0.18712(7) 0.46400(7) 0.24451(3) 0.0326(2) 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 0.0148 0.007 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2489 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.361 1.4674 '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 122.3(4) . . ?
C2 C1 N1 118.2(3) . . ?
C6 C1 N1 119.5(4) . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 C7 122.6(4) . . ?
C3 C2 C7 119.7(4) . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.2(4) . . ?
C1 C6 C10 122.9(4) . . ?
C5 C6 C10 119.9(4) . . ?
C9 C7 C8 108.5(5) . . ?
C9 C7 C2 110.5(4) . . ?
C8 C7 C2 114.6(4) . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C2 C7 H7 107.6 . . ?
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 113.5(4) . . ?
C11 C10 C12 110.3(4) . . ?
C6 C10 C12 110.5(4) . . ?
C11 C10 H10 107.4 . . ?
C6 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
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 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C13 122.6(4) . . ?
N1 C14 C15 116.7(4) . . ?
C13 C14 C15 120.7(4) . . ?
C14 C15 C16 115.7(4) . . ?
C14 C15 C30 110.6(3) . . ?
C16 C15 C30 115.3(3) . . ?
C14 C15 H15 104.6 . . ?
C16 C15 H15 104.6 . . ?
C30 C15 H15 104.6 . . ?
N2 C16 C17 124.8(4) . . ?
N2 C16 C15 119.7(3) . . ?
C17 C16 C15 115.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.7(5) . . ?
C23 C18 N2 121.7(4) . . ?
C19 C18 N2 117.0(5) . . ?
C20 C19 C18 118.3(5) . . ?
C20 C19 C24 122.6(5) . . ?
C18 C19 C24 119.0(4) . . ?
C19 C20 C21 122.7(5) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C22 118.3(5) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 118.1(5) . . ?
C18 C23 C27 123.8(4) . . ?
C22 C23 C27 118.0(5) . . ?
C19 C24 C26 115.3(5) . . ?
C19 C24 C25 110.3(4) . . ?
C26 C24 C25 108.4(4) . . ?
C19 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 112.6(4) . . ?
C29 C27 C28 109.3(4) . . ?
C23 C27 C28 110.8(4) . . ?
C29 C27 H27 108.0 . . ?
C23 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C35 110.1(3) . . ?
O2 C30 C31 106.8(3) . . ?
C35 C30 C31 110.4(3) . . ?
O2 C30 C15 107.5(3) . . ?
C35 C30 C15 112.6(3) . . ?
C31 C30 C15 109.2(3) . . ?
C32 C31 C30 111.7(4) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 111.9(4) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 110.3(4) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 112.2(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C30 C35 C34 112.2(4) . . ?
C30 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C30 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C38 C36 C37 111.0(4) . . ?
C38 C36 P2 111.2(4) . . ?
C37 C36 P2 115.0(3) . . ?
C38 C36 H36 106.4 . . ?
C37 C36 H36 106.4 . . ?
P2 C36 H36 106.4 . . ?
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 . . ?
C40 C39 C41 109.9(4) . . ?
C40 C39 P2 111.5(3) . . ?
C41 C39 P2 109.3(3) . . ?
C40 C39 H39 108.7 . . ?
C41 C39 H39 108.7 . . ?
P2 C39 H39 108.7 . . ?
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 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C45 C46 109.8(3) . . ?
O1 C45 C50 109.2(4) . . ?
C46 C45 C50 109.1(4) . . ?
O1 C45 P1 106.3(3) . . ?
C46 C45 P1 107.6(3) . . ?
C50 C45 P1 114.7(3) . . ?
C47 C46 C45 111.8(4) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 110.8(4) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 110.9(4) . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 111.2(4) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C45 111.1(4) . . ?
C49 C50 H50A 109.4 . . ?
C45 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C45 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 C56 118.0(5) . . ?
C52 C51 C57 121.9(5) . . ?
C56 C51 C57 120.1(6) . . ?
C53 C52 C51 121.8(6) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 119.3(7) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 120.0(6) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.4(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.4(7) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C14 N1 C1 119.7(3) . . ?
C14 N1 Ti1 121.6(3) . . ?
C1 N1 Ti1 117.4(3) . . ?
C16 N2 C18 125.2(4) . . ?
C45 O1 Ti1 143.5(2) . . ?
C30 O2 Ti1 134.1(3) . . ?
C45 P1 P2 98.66(14) . . ?
C45 P1 Si1 110.51(14) . . ?
P2 P1 Si1 116.98(7) . . ?
C36 P2 C39 103.1(2) . . ?
C36 P2 P1 102.10(16) . . ?
C39 P2 P1 114.47(16) . . ?
C36 P2 Ti1 114.91(16) . . ?
C39 P2 Ti1 122.66(17) . . ?
P1 P2 Ti1 98.13(6) . . ?
C44 Si1 C43 107.4(3) . . ?
C44 Si1 C42 107.6(3) . . ?
C43 Si1 C42 109.2(3) . . ?
C44 Si1 P1 107.0(2) . . ?
C43 Si1 P1 120.4(2) . . ?
C42 Si1 P1 104.70(17) . . ?
O1 Ti1 O2 136.44(13) . . ?
O1 Ti1 N1 96.40(13) . . ?
O2 Ti1 N1 83.45(13) . . ?
O1 Ti1 Cl1 113.84(10) . . ?
O2 Ti1 Cl1 109.59(9) . . ?
N1 Ti1 Cl1 94.10(9) . . ?
O1 Ti1 P2 78.55(10) . . ?
O2 Ti1 P2 91.39(10) . . ?
N1 Ti1 P2 166.21(9) . . ?
Cl1 Ti1 P2 99.69(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 1.392(6) . ?
C1 C6 1.393(6) . ?
C1 N1 1.458(5) . ?
C2 C3 1.392(6) . ?
C2 C7 1.523(6) . ?
C3 C4 1.386(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(7) . ?
C7 C9 1.504(9) . ?
C7 C8 1.510(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.508(7) . ?
C10 C12 1.540(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.509(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.278(5) . ?
C14 C15 1.527(5) . ?
C15 C16 1.533(6) . ?
C15 C30 1.585(6) . ?
C15 H15 1.0000 . ?
C16 N2 1.273(5) . ?
C16 C17 1.510(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.391(7) . ?
C18 C19 1.415(6) . ?
C18 N2 1.418(6) . ?
C19 C20 1.373(7) . ?
C19 C24 1.517(7) . ?
C20 C21 1.377(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(7) . ?
C22 H22 0.9500 . ?
C23 C27 1.528(7) . ?
C24 C26 1.522(7) . ?
C24 C25 1.543(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.528(6) . ?
C27 C28 1.548(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O2 1.426(5) . ?
C30 C35 1.517(6) . ?
C30 C31 1.532(5) . ?
C31 C32 1.513(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.510(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.519(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C38 1.533(6) . ?
C36 C37 1.537(8) . ?
C36 P2 1.844(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.510(7) . ?
C39 C41 1.514(7) . ?
C39 P2 1.856(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 Si1 1.862(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Si1 1.862(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 Si1 1.858(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O1 1.422(5) . ?
C45 C46 1.529(5) . ?
C45 C50 1.536(6) . ?
C45 P1 1.915(5) . ?
C46 C47 1.526(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.506(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.529(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.521(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.377(8) . ?
C51 C56 1.383(8) . ?
C51 C57 1.510(8) . ?
C52 C53 1.363(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Cl1 Ti1 2.3659(13) . ?
N1 Ti1 2.221(4) . ?
O1 Ti1 1.847(3) . ?
O2 Ti1 1.853(3) . ?
P1 P2 2.1844(16) . ?
P1 Si1 2.2670(18) . ?
P2 Ti1 2.7055(16) . ?
