#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:43:22 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560002.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_1560002
loop_
_publ_author_name
'Normand, Adrien T.'
'Sosa Carrizo, E. Daiann'
'Magnoux, Corentin'
'Lobato, Esteban'
'Cattey, Hélène'
'Richard, Philippe'
'Brandès, Stéphane'
'Devillers, Charles H.'
'Romieu, Anthony'
'Le Gendre, Pierre'
'Fleurat-Lessard, Paul'
_publ_section_title
;
 Reappraising Schmidpeter's bis(iminophosphoranyl)phosphides: coordination
 to transition metals and bonding analysis.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              253
_journal_page_last               269
_journal_paper_doi               10.1039/d0sc04736h
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C40 H38 Cl2 N2 O P3 Ti'
_chemical_formula_sum            'C40 H38 Cl2 N2 O P3 Ti'
_chemical_formula_weight         774.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.270(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1219(16)
_cell_length_b                   16.662(3)
_cell_length_c                   22.432(4)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.43
_cell_volume                     3733.8(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       'Nonius Collect from scalepack cell'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47407
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.377
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.7409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0459 before and 0.0427 after correction. The Ratio of minimum to maximum transmission is 0.9245. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       prism
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+3.2769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7229
_reflns_number_total             8521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04736h2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 1560000--1560012.cif.'
_cod_original_cell_volume        3733.8(10)
_cod_database_code               1560002
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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 0.08443(17) 0.92792(10) 0.84443(7) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.20285(17) 0.97195(10) 0.86088(7) 0.0166(3) Uani 1 1 d . . . . .
H2 H 0.277485 0.961443 0.841248 0.020 Uiso 1 1 calc R . . . .
C3 C 0.21288(18) 1.03058(10) 0.90534(8) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.294363 1.059264 0.916011 0.022 Uiso 1 1 calc R . . . .
C4 C 0.10517(19) 1.04766(11) 0.93430(8) 0.0220(4) Uani 1 1 d . . . . .
H4 H 0.112062 1.087868 0.964673 0.026 Uiso 1 1 calc R . . . .
C5 C -0.01314(19) 1.00495(12) 0.91814(8) 0.0238(4) Uani 1 1 d . . . . .
H5 H -0.087934 1.016665 0.937371 0.029 Uiso 1 1 calc R . . . .
C6 C -0.02365(18) 0.94535(11) 0.87428(8) 0.0207(4) Uani 1 1 d . . . . .
H6 H -0.104841 0.916151 0.864439 0.025 Uiso 1 1 calc R . . . .
C7 C 0.33361(16) 0.80064(10) 0.83533(7) 0.0135(3) Uani 1 1 d . . . . .
C8 C 0.46822(17) 0.81794(11) 0.83605(8) 0.0191(3) Uani 1 1 d . . . . .
H8 H 0.494185 0.852544 0.806325 0.023 Uiso 1 1 calc R . . . .
C9 C 0.56481(18) 0.78471(12) 0.88015(8) 0.0240(4) Uani 1 1 d . . . . .
H9 H 0.656756 0.796582 0.880567 0.029 Uiso 1 1 calc R . . . .
C10 C 0.52712(19) 0.73432(12) 0.92347(8) 0.0241(4) Uani 1 1 d . . . . .
H10 H 0.593373 0.710938 0.953211 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3929(2) 0.71786(11) 0.92358(8) 0.0234(4) Uani 1 1 d . . . . .
H11 H 0.367558 0.683751 0.953735 0.028 Uiso 1 1 calc R . . . .
C12 C 0.29549(17) 0.75088(11) 0.87995(8) 0.0186(3) Uani 1 1 d . . . . .
H12 H 0.203545 0.739843 0.880305 0.022 Uiso 1 1 calc R . . . .
C13 C 0.26672(16) 0.90071(10) 0.72532(7) 0.0136(3) Uani 1 1 d . . . . .
C14 C 0.20069(19) 0.97427(10) 0.71396(8) 0.0193(3) Uani 1 1 d . . . . .
H14 H 0.121518 0.984742 0.730344 0.023 Uiso 1 1 calc R . . . .
C15 C 0.2504(2) 1.03191(11) 0.67889(8) 0.0267(4) Uani 1 1 d . . . . .
H15 H 0.204924 1.081586 0.670939 0.032 Uiso 1 1 calc R . . . .
C16 C 0.3667(2) 1.01697(12) 0.65544(8) 0.0293(5) Uani 1 1 d . . . . .
H16 H 0.402548 1.057247 0.632686 0.035 Uiso 1 1 calc R . . . .
C17 C 0.43064(19) 0.94349(13) 0.66506(8) 0.0263(4) Uani 1 1 d . . . . .
H17 H 0.509108 0.933140 0.648114 0.032 Uiso 1 1 calc R . . . .
C18 C 0.38049(17) 0.88487(11) 0.69942(7) 0.0184(3) Uani 1 1 d . . . . .
H18 H 0.423517 0.834159 0.705257 0.022 Uiso 1 1 calc R . . . .
C19 C -0.17472(16) 0.84938(10) 0.62527(7) 0.0147(3) Uani 1 1 d . . . . .
C20 C -0.18949(18) 0.93253(10) 0.63062(8) 0.0190(3) Uani 1 1 d . . . . .
H20 H -0.142978 0.959731 0.664925 0.023 Uiso 1 1 calc R . . . .
C21 C -0.27137(18) 0.97552(11) 0.58630(9) 0.0231(4) Uani 1 1 d . . . . .
H21 H -0.280523 1.031895 0.590464 0.028 Uiso 1 1 calc R . . . .
C22 C -0.34001(18) 0.93673(12) 0.53592(8) 0.0239(4) Uani 1 1 d . . . . .
H22 H -0.394208 0.966604 0.505174 0.029 Uiso 1 1 calc R . . . .
C23 C -0.32916(17) 0.85405(12) 0.53063(8) 0.0218(4) Uani 1 1 d . . . . .
H23 H -0.377346 0.827150 0.496567 0.026 Uiso 1 1 calc R . . . .
C24 C -0.24753(17) 0.81043(11) 0.57530(8) 0.0176(3) Uani 1 1 d . . . . .
H24 H -0.241390 0.753794 0.571710 0.021 Uiso 1 1 calc R . . . .
C25 C -0.02153(16) 0.65448(10) 0.61763(7) 0.0145(3) Uani 1 1 d . . . . .
C26 C -0.04307(18) 0.58774(10) 0.65235(8) 0.0205(4) Uani 1 1 d . . . . .
H26 H -0.023235 0.590565 0.695156 0.025 Uiso 1 1 calc R . . . .
C27 C -0.0935(2) 0.51699(11) 0.62450(9) 0.0269(4) Uani 1 1 d . . . . .
H27 H -0.108391 0.471746 0.648325 0.032 Uiso 1 1 calc R . . . .
C28 C -0.12207(19) 0.51249(11) 0.56226(9) 0.0265(4) Uani 1 1 d . . . . .
H28 H -0.156766 0.464164 0.543419 0.032 Uiso 1 1 calc R . . . .
C29 C -0.10026(19) 0.57826(11) 0.52713(9) 0.0244(4) Uani 1 1 d . . . . .
H29 H -0.119924 0.574951 0.484336 0.029 Uiso 1 1 calc R . . . .
C30 C -0.04965(17) 0.64891(10) 0.55468(8) 0.0181(3) Uani 1 1 d . . . . .
H30 H -0.034022 0.693744 0.530591 0.022 Uiso 1 1 calc R . . . .
C31 C 0.13370(16) 0.79385(10) 0.60215(7) 0.0140(3) Uani 1 1 d . . . . .
C32 C 0.11064(17) 0.87055(10) 0.57805(7) 0.0160(3) Uani 1 1 d . . . . .
H32 H 0.037691 0.901539 0.587174 0.019 Uiso 1 1 calc R . . . .
C33 C 0.19530(18) 0.90167(11) 0.54038(8) 0.0187(3) Uani 1 1 d . . . . .
H33 H 0.179258 0.953758 0.523552 0.022 Uiso 1 1 calc R . . . .
C34 C 0.30251(18) 0.85700(11) 0.52744(8) 0.0202(4) Uani 1 1 d . . . . .
H34 H 0.359588 0.878451 0.501693 0.024 Uiso 1 1 calc R . . . .
C35 C 0.32677(18) 0.78078(11) 0.55206(8) 0.0215(4) Uani 1 1 d . . . . .
H35 H 0.400626 0.750275 0.543336 0.026 Uiso 1 1 calc R . . . .
C36 C 0.24290(17) 0.74941(10) 0.58937(8) 0.0186(3) Uani 1 1 d . . . . .
H36 H 0.259748 0.697445 0.606335 0.022 Uiso 1 1 calc R . . . .
C37 C -0.34520(18) 0.69544(11) 0.68890(8) 0.0223(4) Uani 1 1 d . . . . .
H37A H -0.333495 0.666417 0.651592 0.027 Uiso 1 1 calc R . . . .
H37B H -0.361933 0.752838 0.679050 0.027 Uiso 1 1 calc R . . . .
C38 C -0.45933(19) 0.65991(12) 0.71618(10) 0.0280(4) Uani 1 1 d . . . . .
H38A H -0.525607 0.633861 0.684860 0.034 Uiso 1 1 calc R . . . .
H38B H -0.504975 0.701627 0.736824 0.034 Uiso 1 1 calc R . . . .
C39 C -0.3904(2) 0.59797(15) 0.76148(12) 0.0421(6) Uani 1 1 d . . . . .
H39A H -0.413501 0.607652 0.802120 0.051 Uiso 1 1 calc R . . . .
H39B H -0.418592 0.542912 0.748582 0.051 Uiso 1 1 calc R . . . .
C40 C -0.2459(2) 0.60826(14) 0.76234(13) 0.0458(7) Uani 1 1 d . . . . .
H40A H -0.197541 0.606752 0.804352 0.055 Uiso 1 1 calc R . . . .
H40B H -0.210900 0.564859 0.739085 0.055 Uiso 1 1 calc R . . . .
Cl1 Cl -0.07353(4) 0.72833(3) 0.86244(2) 0.02464(10) Uani 1 1 d . . . . .
Cl2 Cl -0.26867(4) 0.87548(3) 0.76145(2) 0.01904(9) Uani 1 1 d . . . . .
N1 N 0.07042(13) 0.86633(8) 0.79967(6) 0.0140(3) Uani 1 1 d . . . . .
N2 N -0.08422(13) 0.80789(8) 0.67062(6) 0.0134(3) Uani 1 1 d . . . . .
O O -0.22812(13) 0.68605(8) 0.73493(6) 0.0254(3) Uani 1 1 d . . . . .
P2 P 0.14268(4) 0.71332(2) 0.73862(2) 0.01319(9) Uani 1 1 d . . . . .
P1 P 0.20128(4) 0.83031(2) 0.77458(2) 0.01172(9) Uani 1 1 d . . . . .
P3 P 0.03307(4) 0.74946(2) 0.65357(2) 0.01168(9) Uani 1 1 d . . . . .
Ti Ti -0.08560(3) 0.78735(2) 0.76564(2) 0.01342(7) 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 0.0000 0.0000 '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 0.0060 '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'
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 N1 123.02(15) . . ?
C6 C1 C2 117.73(15) . . ?
C6 C1 N1 119.24(15) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.16(16) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.63(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.84(16) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.99(17) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.63(17) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C12 119.78(15) . . ?
C8 C7 P1 123.68(13) . . ?
C12 C7 P1 116.22(12) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.11(16) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.00(17) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.17(17) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.40(17) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.52(16) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 117.90(13) . . ?
C18 C13 C14 119.43(15) . . ?
C18 C13 P1 122.65(13) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.23(17) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.92(18) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.22(17) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.27(18) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.83(17) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 N2 118.77(15) . . ?
C24 C19 C20 118.55(15) . . ?
C24 C19 N2 122.67(15) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.61(17) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.43(17) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.72(16) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.07(17) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.57(16) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 119.11(16) . . ?
C26 C25 P3 120.61(13) . . ?
C30 C25 P3 120.18(13) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.23(17) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.09(18) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.30(17) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.84(17) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.42(17) . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C36 119.67(15) . . ?
C32 C31 P3 123.00(13) . . ?
C36 C31 P3 117.24(12) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.66(16) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.35(16) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.11(16) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.85(17) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.34(16) . . ?
C35 C36 H36 119.8 . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
O C37 H37A 110.7 . . ?
O C37 H37B 110.7 . . ?
O C37 C38 105.05(14) . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
C37 C38 C39 103.65(16) . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 C38 105.98(17) . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
O C40 C39 106.77(18) . . ?
O C40 H40A 110.4 . . ?
O C40 H40B 110.4 . . ?
C1 N1 P1 120.82(11) . . ?
C1 N1 Ti 133.58(11) . . ?
P1 N1 Ti 104.37(7) . . ?
C19 N2 P3 121.93(11) . . ?
C19 N2 Ti 132.21(11) . . ?
P3 N2 Ti 104.95(7) . . ?
C37 O C40 104.70(14) . . ?
C37 O Ti 123.11(10) . . ?
C40 O Ti 130.77(12) . . ?
P1 P2 Ti 72.816(19) . . ?
P3 P2 P1 98.72(2) . . ?
P3 P2 Ti 74.82(2) . . ?
C7 P1 P2 99.19(6) . . ?
C7 P1 Ti 125.45(6) . . ?
C13 P1 C7 109.63(8) . . ?
C13 P1 P2 117.62(6) . . ?
C13 P1 Ti 124.48(5) . . ?
N1 P1 C7 112.43(7) . . ?
N1 P1 C13 111.66(8) . . ?
N1 P1 P2 105.75(5) . . ?
N1 P1 Ti 43.37(5) . . ?
P2 P1 Ti 63.203(16) . . ?
C25 P3 P2 103.16(6) . . ?
C25 P3 Ti 114.64(6) . . ?
C31 P3 C25 103.54(8) . . ?
C31 P3 P2 114.78(6) . . ?
C31 P3 Ti 141.49(5) . . ?
N2 P3 C25 116.29(7) . . ?
N2 P3 C31 114.26(7) . . ?
N2 P3 P2 104.63(5) . . ?
N2 P3 Ti 43.70(5) . . ?
P2 P3 Ti 62.239(19) . . ?
Cl1 Ti P2 95.395(18) . . ?
Cl1 Ti P1 97.635(17) . . ?
Cl1 Ti P3 134.99(2) . . ?
Cl2 Ti Cl1 102.689(19) . . ?
Cl2 Ti P2 161.358(18) . . ?
Cl2 Ti P1 127.44(2) . . ?
Cl2 Ti P3 120.848(17) . . ?
N1 Ti Cl1 90.13(4) . . ?
N1 Ti Cl2 99.47(4) . . ?
N1 Ti N2 97.77(5) . . ?
N1 Ti O 170.28(5) . . ?
N1 Ti P2 75.76(4) . . ?
N1 Ti P1 32.27(4) . . ?
N1 Ti P3 93.26(4) . . ?
N2 Ti Cl1 164.21(4) . . ?
N2 Ti Cl2 89.54(4) . . ?
N2 Ti O 85.56(5) . . ?
N2 Ti P2 73.53(4) . . ?
N2 Ti P1 82.33(4) . . ?
N2 Ti P3 31.36(4) . . ?
O Ti Cl1 84.57(4) . . ?
O Ti Cl2 89.66(4) . . ?
O Ti P2 96.60(4) . . ?
O Ti P1 140.57(4) . . ?
O Ti P3 84.83(4) . . ?
P2 Ti P1 43.981(15) . . ?
P2 Ti P3 42.939(12) . . ?
P1 Ti P3 65.835(14) . . ?
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 1.403(2) . ?
C1 C6 1.402(2) . ?
C1 N1 1.427(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(2) . ?
C7 C12 1.401(2) . ?
C7 P1 1.8186(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(2) . ?
C13 C18 1.396(2) . ?
C13 P1 1.8087(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(2) . ?
C19 C24 1.398(2) . ?
C19 N2 1.432(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(2) . ?
C25 C30 1.398(2) . ?
C25 P3 1.8211(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(2) . ?
C31 C36 1.398(2) . ?
C31 P3 1.8148(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(3) . ?
C37 O 1.449(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.535(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.470(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 O 1.458(2) . ?
Cl1 Ti 2.3688(6) . ?
Cl2 Ti 2.3542(6) . ?
N1 P1 1.6345(14) . ?
N1 Ti 2.1024(14) . ?
N2 P3 1.6278(14) . ?
N2 Ti 2.1611(14) . ?
O Ti 2.2548(13) . ?
P2 P1 2.1558(7) . ?
P2 P3 2.1333(6) . ?
P2 Ti 2.7712(6) . ?
P1 Ti 2.9660(7) . ?
P3 Ti 3.0224(6) . ?
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
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 N1 P1 C7 50.49(15) . . . . ?
C1 N1 P1 C13 -73.22(14) . . . . ?
C1 N1 P1 P2 157.71(11) . . . . ?
C1 N1 P1 Ti 168.96(16) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C1 N1 P1 12.8(2) . . . . ?
C2 C1 N1 Ti 178.00(12) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C6 C1 C2 C3 0.2(2) . . . . ?
C6 C1 N1 P1 -166.37(13) . . . . ?
C6 C1 N1 Ti -1.2(2) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
C8 C7 P1 C13 -11.38(17) . . . . ?
C8 C7 P1 N1 -136.21(14) . . . . ?
C8 C7 P1 P2 112.42(14) . . . . ?
C8 C7 P1 Ti 175.97(12) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
C12 C7 P1 C13 175.19(13) . . . . ?
C12 C7 P1 N1 50.35(15) . . . . ?
C12 C7 P1 P2 -61.02(13) . . . . ?
C12 C7 P1 Ti 2.53(16) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C13 C18 C17 3.0(2) . . . . ?
C14 C13 P1 C7 -126.03(13) . . . . ?
C14 C13 P1 N1 -0.75(15) . . . . ?
C14 C13 P1 P2 121.76(12) . . . . ?
C14 C13 P1 Ti 46.71(15) . . . . ?
C14 C15 C16 C17 2.4(3) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C18 C13 C14 C15 -2.1(3) . . . . ?
C18 C13 P1 C7 52.92(16) . . . . ?
C18 C13 P1 N1 178.20(13) . . . . ?
C18 C13 P1 P2 -59.29(15) . . . . ?
C18 C13 P1 Ti -134.34(12) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C19 N2 P3 C25 -71.36(14) . . . . ?
C19 N2 P3 C31 49.24(15) . . . . ?
C19 N2 P3 P2 175.59(11) . . . . ?
C19 N2 P3 Ti -170.34(16) . . . . ?
C20 C19 C24 C23 2.4(2) . . . . ?
C20 C19 N2 P3 -127.13(15) . . . . ?
C20 C19 N2 Ti 65.5(2) . . . . ?
C20 C21 C22 C23 1.6(3) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C19 -0.8(3) . . . . ?
C24 C19 C20 C21 -2.0(3) . . . . ?
C24 C19 N2 P3 51.9(2) . . . . ?
C24 C19 N2 Ti -115.50(16) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C25 C30 C29 1.0(3) . . . . ?
C26 C25 P3 C31 148.69(14) . . . . ?
C26 C25 P3 N2 -85.13(15) . . . . ?
C26 C25 P3 P2 28.75(15) . . . . ?
C26 C25 P3 Ti -36.48(15) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C30 C25 C26 C27 -0.8(3) . . . . ?
C30 C25 P3 C31 -34.94(15) . . . . ?
C30 C25 P3 N2 91.25(15) . . . . ?
C30 C25 P3 P2 -154.87(13) . . . . ?
C30 C25 P3 Ti 139.90(12) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C31 C36 C35 -1.1(3) . . . . ?
C32 C31 P3 C25 125.90(14) . . . . ?
C32 C31 P3 N2 -1.57(17) . . . . ?
C32 C31 P3 P2 -122.44(13) . . . . ?
C32 C31 P3 Ti -46.55(18) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C36 C31 C32 C33 1.3(2) . . . . ?
C36 C31 P3 C25 -57.48(14) . . . . ?
C36 C31 P3 N2 175.05(12) . . . . ?
C36 C31 P3 P2 54.18(14) . . . . ?
C36 C31 P3 Ti 130.07(11) . . . . ?
C37 C38 C39 C40 6.2(3) . . . . ?
C38 C37 O C40 37.7(2) . . . . ?
C38 C37 O Ti -130.03(13) . . . . ?
C38 C39 C40 O 16.5(3) . . . . ?
C39 C40 O C37 -34.0(3) . . . . ?
C39 C40 O Ti 132.43(18) . . . . ?
N1 C1 C2 C3 -179.01(15) . . . . ?
N1 C1 C6 C5 179.93(16) . . . . ?
N2 C19 C20 C21 177.04(15) . . . . ?
N2 C19 C24 C23 -176.60(15) . . . . ?
O C37 C38 C39 -26.8(2) . . . . ?
P1 C7 C8 C9 -171.93(14) . . . . ?
P1 C7 C12 C11 172.19(14) . . . . ?
P1 C13 C14 C15 176.90(13) . . . . ?
P1 C13 C18 C17 -175.91(13) . . . . ?
P3 C25 C26 C27 175.59(14) . . . . ?
P3 C25 C30 C29 -175.46(14) . . . . ?
P3 C31 C32 C33 177.80(13) . . . . ?
P3 C31 C36 C35 -177.84(14) . . . . ?
Ti N1 P1 C7 -118.47(7) . . . . ?
Ti N1 P1 C13 117.82(7) . . . . ?
Ti N1 P1 P2 -11.25(7) . . . . ?
Ti N2 P3 C25 98.97(8) . . . . ?
Ti N2 P3 C31 -140.42(7) . . . . ?
Ti N2 P3 P2 -14.07(7) . . . . ?
