#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:43:22 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560011.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_1560011
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         'C45 H44 Cl N4 P3 Ti'
_chemical_formula_sum            'C45 H44 Cl N4 P3 Ti'
_chemical_formula_weight         817.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-10
_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                97.041(6)
_cell_angle_beta                 99.249(6)
_cell_angle_gamma                98.343(6)
_cell_formula_units_Z            2
_cell_length_a                   12.209(3)
_cell_length_b                   12.264(3)
_cell_length_c                   15.876(4)
_cell_measurement_reflns_used    2688
_cell_measurement_temperature    115
_cell_measurement_theta_max      24.799
_cell_measurement_theta_min      2.34
_cell_volume                     2295.3(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      115.0
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_av_unetI/netI     0.2524
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25340
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         2.909
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_correction_T_min  0.4785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0896 before and 0.0711 after correction. The Ratio of minimum to maximum transmission is 0.7406. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3472
_reflns_number_total             8072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04736h2.cif
_cod_data_source_block           6a-Py
_cod_depositor_comments
'Adding full bibliography for 1560000--1560012.cif.'
_cod_original_cell_volume        2295.2(9)
_cod_database_code               1560011
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.910
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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 0.0539(5) 0.3367(6) 0.8771(4) 0.0361(17) Uani 1 1 d . U . . .
C2 C 0.0085(7) 0.2130(6) 0.8484(5) 0.068(3) Uani 1 1 d . U . . .
H2A H -0.035124 0.201850 0.789593 0.102 Uiso 1 1 calc GR . . . .
H2B H -0.040141 0.186125 0.887568 0.102 Uiso 1 1 calc GR . . . .
H2C H 0.071383 0.171563 0.849441 0.102 Uiso 1 1 calc GR . . . .
C3 C 0.1286(6) 0.3572(7) 0.9674(4) 0.058(2) Uani 1 1 d . U . . .
H3A H 0.193291 0.318566 0.965706 0.087 Uiso 1 1 calc GR . . . .
H3B H 0.084756 0.328611 1.008940 0.087 Uiso 1 1 calc GR . . . .
H3C H 0.155291 0.437298 0.984903 0.087 Uiso 1 1 calc GR . . . .
C4 C -0.0459(6) 0.3987(7) 0.8780(5) 0.053(2) Uani 1 1 d . U . . .
H4A H -0.018307 0.478003 0.899118 0.080 Uiso 1 1 calc GR . . . .
H4B H -0.094168 0.367805 0.915982 0.080 Uiso 1 1 calc GR . . . .
H4C H -0.089381 0.390093 0.819302 0.080 Uiso 1 1 calc GR . . . .
C5 C 0.2628(5) 0.1892(5) 0.7482(4) 0.0265(14) Uani 1 1 d . U . . .
C6 C 0.2022(6) 0.0857(6) 0.7152(4) 0.0400(18) Uani 1 1 d . U . . .
H6 H 0.159261 0.072700 0.658382 0.048 Uiso 1 1 calc R . . . .
C7 C 0.2032(7) 0.0001(6) 0.7643(5) 0.058(2) Uani 1 1 d . U . . .
H7 H 0.160913 -0.071514 0.740828 0.069 Uiso 1 1 calc R . . . .
C8 C 0.2642(6) 0.0172(6) 0.8461(5) 0.0483(19) Uani 1 1 d . U . . .
H8 H 0.264122 -0.041877 0.879615 0.058 Uiso 1 1 calc R . . . .
C9 C 0.3254(6) 0.1198(7) 0.8794(5) 0.0466(19) Uani 1 1 d . U . . .
H9 H 0.368104 0.132192 0.936292 0.056 Uiso 1 1 calc R . . . .
C10 C 0.3255(5) 0.2054(6) 0.8311(4) 0.0364(17) Uani 1 1 d . U . . .
H10 H 0.368889 0.276490 0.854771 0.044 Uiso 1 1 calc R . . . .
C11 C 0.2729(5) 0.1879(5) 0.5273(4) 0.0268(14) Uani 1 1 d . U . . .
C12 C 0.3430(6) 0.1455(5) 0.4747(4) 0.0364(17) Uani 1 1 d . U . . .
H12 H 0.420959 0.175698 0.485702 0.044 Uiso 1 1 calc R . . . .
C13 C 0.3004(6) 0.0605(6) 0.4069(5) 0.0456(19) Uani 1 1 d . U . . .
H13 H 0.349322 0.032870 0.371812 0.055 Uiso 1 1 calc R . . . .
C14 C 0.1872(6) 0.0152(6) 0.3896(4) 0.0436(18) Uani 1 1 d . U . . .
H14 H 0.158131 -0.045186 0.344340 0.052 Uiso 1 1 calc R . . . .
C15 C 0.1174(6) 0.0599(6) 0.4399(4) 0.0396(17) Uani 1 1 d . U . . .
H15 H 0.038933 0.031575 0.427310 0.048 Uiso 1 1 calc R . . . .
C16 C 0.1587(5) 0.1441(5) 0.5075(4) 0.0318(16) Uani 1 1 d . U . . .
H16 H 0.108760 0.172826 0.541153 0.038 Uiso 1 1 calc R . . . .
C17 C 0.4743(5) 0.2878(5) 0.6419(4) 0.0276(15) Uani 1 1 d . U . . .
C18 C 0.5483(5) 0.3498(5) 0.5997(4) 0.0319(16) Uani 1 1 d . U . . .
H18 H 0.521314 0.398948 0.562597 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6616(5) 0.3391(6) 0.6122(4) 0.0372(17) Uani 1 1 d . U . . .
H19 H 0.711786 0.380768 0.583432 0.045 Uiso 1 1 calc R . . . .
C20 C 0.7005(6) 0.2687(6) 0.6660(5) 0.0396(18) Uani 1 1 d . U . . .
H20 H 0.777765 0.261329 0.673879 0.047 Uiso 1 1 calc R . . . .
C21 C 0.6300(6) 0.2090(6) 0.7083(5) 0.0416(18) Uani 1 1 d . U . . .
H21 H 0.658300 0.161657 0.746571 0.050 Uiso 1 1 calc R . . . .
C22 C 0.5159(5) 0.2177(6) 0.6954(4) 0.0374(17) Uani 1 1 d . U . . .
H22 H 0.466518 0.174603 0.723983 0.045 Uiso 1 1 calc R . . . .
C23 C 0.5136(5) 0.5763(5) 0.7103(4) 0.0229(14) Uani 1 1 d . U . . .
C24 C 0.5618(5) 0.5286(5) 0.7800(4) 0.0282(15) Uani 1 1 d . U . . .
H24 H 0.515463 0.493451 0.814918 0.034 Uiso 1 1 calc R . . . .
C25 C 0.6776(5) 0.5330(6) 0.7977(4) 0.0355(17) Uani 1 1 d . U . . .
H25 H 0.710194 0.502022 0.845829 0.043 Uiso 1 1 calc R . . . .
C26 C 0.7457(5) 0.5813(6) 0.7469(4) 0.0359(17) Uani 1 1 d . U . . .
H26 H 0.824826 0.583749 0.759724 0.043 Uiso 1 1 calc R . . . .
C27 C 0.6984(5) 0.6264(6) 0.6770(4) 0.0350(17) Uani 1 1 d . U . . .
H27 H 0.745372 0.660426 0.641981 0.042 Uiso 1 1 calc R . . . .
C28 C 0.5843(5) 0.6226(5) 0.6578(4) 0.0280(15) Uani 1 1 d . U . . .
H28 H 0.552652 0.651546 0.608296 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3449(5) 0.6970(5) 0.6445(4) 0.0211(13) Uani 1 1 d . U . . .
C30 C 0.4206(5) 0.7944(5) 0.6790(4) 0.0326(16) Uani 1 1 d . U . . .
H30 H 0.483222 0.792524 0.722530 0.039 Uiso 1 1 calc R . . . .
C31 C 0.4051(6) 0.8931(6) 0.6505(5) 0.0408(18) Uani 1 1 d . U . . .
H31 H 0.458627 0.958623 0.673023 0.049 Uiso 1 1 calc R . . . .
C32 C 0.3119(6) 0.8981(6) 0.5889(4) 0.0389(17) Uani 1 1 d . U . . .
H32 H 0.300741 0.966800 0.569810 0.047 Uiso 1 1 calc R . . . .
C33 C 0.2356(5) 0.8016(5) 0.5559(4) 0.0322(16) Uani 1 1 d . U . . .
H33 H 0.171921 0.803843 0.513405 0.039 Uiso 1 1 calc R . . . .
C34 C 0.2514(5) 0.7027(5) 0.5842(4) 0.0282(15) Uani 1 1 d . U . . .
H34 H 0.197493 0.637330 0.562084 0.034 Uiso 1 1 calc R . . . .
C35 C 0.3385(5) 0.5953(5) 0.8471(4) 0.0250(14) Uani 1 1 d . U . . .
C36 C 0.3505(5) 0.7096(6) 0.8658(4) 0.0337(16) Uani 1 1 d . U . . .
H36 H 0.336791 0.750977 0.819528 0.040 Uiso 1 1 calc R . . . .
C37 C 0.3815(6) 0.7669(6) 0.9490(4) 0.0478(19) Uani 1 1 d . U . . .
H37 H 0.391099 0.845990 0.959081 0.057 Uiso 1 1 calc R . . . .
C38 C 0.3984(6) 0.7075(7) 1.0173(5) 0.0446(19) Uani 1 1 d . U . . .
H38 H 0.418389 0.745230 1.074919 0.054 Uiso 1 1 calc R . . . .
C39 C 0.3860(6) 0.5941(7) 1.0009(5) 0.0460(19) Uani 1 1 d . U . . .
H39 H 0.398405 0.553470 1.047771 0.055 Uiso 1 1 calc R . . . .
C40 C 0.3557(5) 0.5364(5) 0.9171(4) 0.0311(16) Uani 1 1 d . U . . .
H40 H 0.346640 0.457351 0.907390 0.037 Uiso 1 1 calc R . . . .
C41 C 0.0140(5) 0.5717(6) 0.6308(5) 0.0367(17) Uani 1 1 d . U . . .
H41 H 0.004216 0.517176 0.580989 0.044 Uiso 1 1 calc R . . . .
C42 C -0.0279(6) 0.6673(7) 0.6221(5) 0.0473(19) Uani 1 1 d . U . . .
H42 H -0.064307 0.679302 0.567269 0.057 Uiso 1 1 calc R . . . .
C43 C -0.0173(5) 0.7462(7) 0.6931(6) 0.0489(19) Uani 1 1 d . U . . .
H43 H -0.046277 0.813444 0.688406 0.059 Uiso 1 1 calc R . . . .
C44 C 0.0370(5) 0.7261(6) 0.7726(5) 0.0449(18) Uani 1 1 d . U . . .
H44 H 0.045186 0.778651 0.823339 0.054 Uiso 1 1 calc R . . . .
C45 C 0.0782(5) 0.6283(5) 0.7752(5) 0.0338(16) Uani 1 1 d . U . . .
H45 H 0.115799 0.615220 0.829327 0.041 Uiso 1 1 calc R . . . .
Cl Cl -0.00224(13) 0.30218(15) 0.62100(11) 0.0416(5) Uani 1 1 d . U . . .
N1 N 0.2609(4) 0.2807(4) 0.6998(3) 0.0222(12) Uani 1 1 d . U . . .
N2 N 0.3036(4) 0.5336(4) 0.7625(3) 0.0200(11) Uani 1 1 d . U . . .
N3 N 0.1192(4) 0.3764(4) 0.8141(3) 0.0240(12) Uani 1 1 d . U . . .
N4 N 0.0690(4) 0.5495(4) 0.7064(4) 0.0302(13) Uani 1 1 d . U . . .
P1 P 0.32497(13) 0.29582(13) 0.61949(10) 0.0230(4) Uani 1 1 d . U . . .
P2 P 0.28589(13) 0.44384(14) 0.57173(11) 0.0239(4) Uani 1 1 d . U . . .
P3 P 0.36323(13) 0.56464(13) 0.68240(10) 0.0211(4) Uani 1 1 d . U . . .
Ti Ti 0.16104(9) 0.40456(10) 0.72184(7) 0.0251(3) Uani 1 1 d . U . . .
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'
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 C3 111.1(7) . . ?
C2 C1 C4 108.3(6) . . ?
C4 C1 C3 110.2(6) . . ?
N3 C1 C2 108.3(5) . . ?
N3 C1 C3 110.0(5) . . ?
N3 C1 C4 108.8(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 118.5(6) . . ?
C6 C5 N1 121.6(6) . . ?
C10 C5 N1 119.9(6) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(7) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(7) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.7(7) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 P1 122.8(5) . . ?
C16 C11 C12 117.9(6) . . ?
C16 C11 P1 119.4(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(7) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.3(7) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(7) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.7(6) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P1 119.3(5) . . ?
C22 C17 C18 118.7(6) . . ?
C22 C17 P1 121.8(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(7) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.8(6) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C28 118.3(5) . . ?
C24 C23 P3 120.4(4) . . ?
C28 C23 P3 120.9(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(6) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.7(6) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 P3 121.0(5) . . ?
C34 C29 C30 118.8(6) . . ?
C34 C29 P3 120.0(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(7) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C40 117.0(6) . . ?
C36 C35 N2 124.4(6) . . ?
C40 C35 N2 118.4(6) . . ?
C35 C36 H36 118.5 . . ?
C35 C36 C37 123.1(7) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.1(7) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(7) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7(7) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 H40 120.1 . . ?
C39 C40 C35 119.8(6) . . ?
C39 C40 H40 120.1 . . ?
C42 C41 H41 118.1 . . ?
N4 C41 H41 118.1 . . ?
N4 C41 C42 123.8(7) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(8) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(7) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 121.0 . . ?
C45 C44 C43 118.0(8) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 H45 117.8 . . ?
N4 C45 C44 124.4(7) . . ?
N4 C45 H45 117.8 . . ?
C5 N1 P1 124.8(4) . . ?
C5 N1 Ti 122.2(4) . . ?
P1 N1 Ti 112.8(3) . . ?
C35 N2 P3 122.1(4) . . ?
C35 N2 Ti 125.8(3) . . ?
P3 N2 Ti 111.8(2) . . ?
C1 N3 Ti 163.7(4) . . ?
C41 N4 Ti 125.5(5) . . ?
C45 N4 C41 115.6(6) . . ?
C45 N4 Ti 118.5(4) . . ?
C11 P1 C17 102.3(3) . . ?
C11 P1 P2 103.5(2) . . ?
C17 P1 P2 115.0(2) . . ?
N1 P1 C11 113.6(3) . . ?
N1 P1 C17 114.6(3) . . ?
N1 P1 P2 107.43(19) . . ?
P1 P2 P3 99.50(9) . . ?
C23 P3 C29 103.3(3) . . ?
C23 P3 P2 114.7(2) . . ?
C29 P3 P2 102.9(2) . . ?
N2 P3 C23 110.8(3) . . ?
N2 P3 C29 117.4(3) . . ?
N2 P3 P2 107.67(19) . . ?
N1 Ti Cl 93.70(14) . . ?
N1 Ti N2 93.12(18) . . ?
N1 Ti N4 162.16(18) . . ?
N2 Ti Cl 154.29(14) . . ?
N2 Ti N4 82.81(19) . . ?
N3 Ti Cl 98.33(17) . . ?
N3 Ti N1 101.7(2) . . ?
N3 Ti N2 104.5(2) . . ?
N3 Ti N4 96.1(2) . . ?
N4 Ti Cl 83.14(15) . . ?
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 1.524(9) . ?
C1 C3 1.540(9) . ?
C1 C4 1.529(9) . ?
C1 N3 1.461(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.368(8) . ?
C5 C10 1.388(8) . ?
C5 N1 1.436(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(8) . ?
C11 C16 1.390(8) . ?
C11 P1 1.811(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(8) . ?
C17 C22 1.373(8) . ?
C17 P1 1.820(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.361(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(8) . ?
C23 C28 1.403(8) . ?
C23 P3 1.798(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(8) . ?
C29 C34 1.383(8) . ?
C29 P3 1.829(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(8) . ?
C35 C40 1.402(8) . ?
C35 N2 1.425(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(9) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.360(9) . ?
C41 N4 1.357(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.368(9) . ?
C45 H45 0.9500 . ?
C45 N4 1.345(8) . ?
Cl Ti 2.422(2) . ?
N1 P1 1.615(5) . ?
N1 Ti 2.111(5) . ?
N2 P3 1.621(5) . ?
N2 Ti 2.130(5) . ?
N3 Ti 1.686(5) . ?
N4 Ti 2.254(5) . ?
P1 P2 2.138(2) . ?
P2 P3 2.144(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.796 0.000 0.000 402.6 146.0 ?
