#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:43:22 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560003.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_1560003
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             2020-01-22
_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    2709
_cell_measurement_temperature    115
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.342
_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
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1707
_diffrn_reflns_av_unetI/netI     0.2498
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            25525
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         2.608
_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    0.383
_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 0.0988 before and 0.0732 after correction. The Ratio of minimum to maximum transmission is 0.7164. 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         0.562
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.097
_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         8107
_refine_ls_number_restraints     459
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0708
_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)+(0.0882P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.2049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3504
_reflns_number_total             8107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04736h2.cif
_cod_data_source_block           6ap
_cod_depositor_comments
'Adding full bibliography for 1560000--1560012.cif.'
_cod_original_cell_volume        2295.2(9)
_cod_database_code               1560003
_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.
;
_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:
 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), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45)
3.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_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, -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
Ti Ti 0.16105(9) 0.40458(10) 0.72185(8) 0.0250(3) Uani 1 1 d . U . . .
Cl Cl -0.00228(13) 0.30216(16) 0.62092(12) 0.0415(5) Uani 1 1 d . U . . .
P1 P 0.36320(14) 0.56460(14) 0.68241(11) 0.0212(4) Uani 1 1 d . U . . .
P2 P 0.28590(14) 0.44386(14) 0.57171(11) 0.0239(4) Uani 1 1 d . U . . .
P3 P 0.32501(14) 0.29583(14) 0.61954(11) 0.0231(4) Uani 1 1 d . U . . .
N1 N 0.3035(4) 0.5336(4) 0.7626(3) 0.0202(12) Uani 1 1 d . U . . .
N2 N 0.2611(4) 0.2809(4) 0.6998(3) 0.0221(12) Uani 1 1 d . U . . .
N3 N 0.1192(4) 0.3765(4) 0.8142(3) 0.0245(13) Uani 1 1 d . U . . .
N4 N 0.0691(4) 0.5497(5) 0.7066(4) 0.0302(13) Uani 1 1 d . U . . .
C1 C 0.3386(5) 0.5956(5) 0.8468(4) 0.0244(14) Uani 1 1 d . U . . .
C2 C 0.3507(5) 0.7098(6) 0.8658(4) 0.0337(17) Uani 1 1 d . U . . .
H2 H 0.337172 0.751394 0.819604 0.040 Uiso 1 1 calc R . . . .
C3 C 0.3816(6) 0.7667(6) 0.9492(5) 0.047(2) Uani 1 1 d . U . . .
H3 H 0.391213 0.845768 0.959278 0.056 Uiso 1 1 calc R . . . .
C4 C 0.3984(6) 0.7077(7) 1.0173(5) 0.0441(19) Uani 1 1 d . U . . .
H4 H 0.417985 0.745557 1.074917 0.053 Uiso 1 1 calc R . . . .
C5 C 0.3866(6) 0.5948(7) 1.0011(5) 0.047(2) Uani 1 1 d . U . . .
H5 H 0.399513 0.554308 1.048029 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3559(5) 0.5369(6) 0.9172(4) 0.0310(16) Uani 1 1 d . U . . .
H6 H 0.346664 0.457873 0.907638 0.037 Uiso 1 1 calc R . . . .
C7 C 0.3449(5) 0.6970(5) 0.6445(4) 0.0209(14) Uani 1 1 d . U . . .
C8 C 0.4201(6) 0.7943(5) 0.6792(4) 0.0329(17) Uani 1 1 d . U . . .
H8 H 0.482280 0.792499 0.723152 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4050(6) 0.8934(6) 0.6502(5) 0.0403(18) Uani 1 1 d . U . . .
H9 H 0.458607 0.958927 0.672270 0.048 Uiso 1 1 calc R . . . .
C10 C 0.3113(6) 0.8975(6) 0.5888(4) 0.0386(18) Uani 1 1 d . U . . .
H10 H 0.299859 0.966073 0.569600 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2354(6) 0.8015(6) 0.5561(4) 0.0323(16) Uani 1 1 d . U . . .
H11 H 0.171449 0.803703 0.513811 0.039 Uiso 1 1 calc R . . . .
C12 C 0.2515(5) 0.7027(6) 0.5842(4) 0.0284(16) Uani 1 1 d . U . . .
H12 H 0.197705 0.637273 0.561982 0.034 Uiso 1 1 calc R . . . .
C13 C 0.5135(5) 0.5761(5) 0.7102(4) 0.0230(14) Uani 1 1 d . U . . .
C14 C 0.5619(5) 0.5287(6) 0.7798(4) 0.0283(16) Uani 1 1 d . U . . .
H14 H 0.515687 0.493787 0.814963 0.034 Uiso 1 1 calc R . . . .
C15 C 0.6777(5) 0.5329(6) 0.7975(4) 0.0354(18) Uani 1 1 d . U . . .
H15 H 0.710359 0.501631 0.845392 0.042 Uiso 1 1 calc R . . . .
C16 C 0.7457(6) 0.5814(6) 0.7468(4) 0.0346(17) Uani 1 1 d . U . . .
H16 H 0.824796 0.583784 0.759571 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6986(5) 0.6265(6) 0.6774(4) 0.0341(18) Uani 1 1 d . U . . .
H17 H 0.745749 0.660804 0.642536 0.041 Uiso 1 1 calc R . . . .
C18 C 0.5846(5) 0.6225(5) 0.6578(4) 0.0278(16) Uani 1 1 d . U . . .
H18 H 0.553194 0.651435 0.608290 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2731(6) 0.1880(5) 0.5274(4) 0.0274(15) Uani 1 1 d . U . . .
C20 C 0.1584(6) 0.1441(5) 0.5076(4) 0.0315(16) Uani 1 1 d . U . . .
H20 H 0.108571 0.172868 0.541357 0.038 Uiso 1 1 calc R . . . .
C21 C 0.1170(6) 0.0595(6) 0.4396(4) 0.0398(18) Uani 1 1 d . U . . .
H21 H 0.038550 0.031056 0.427069 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1866(6) 0.0151(6) 0.3892(5) 0.0435(19) Uani 1 1 d . U . . .
H22 H 0.157494 -0.045099 0.343744 0.052 Uiso 1 1 calc R . . . .
C23 C 0.3005(7) 0.0607(6) 0.4067(5) 0.046(2) Uani 1 1 d . U . . .
H23 H 0.349393 0.033165 0.371445 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3432(6) 0.1455(6) 0.4746(4) 0.0374(18) Uani 1 1 d . U . . .
H24 H 0.421279 0.175527 0.485623 0.045 Uiso 1 1 calc R . . . .
C25 C 0.4739(5) 0.2875(5) 0.6419(4) 0.0281(15) Uani 1 1 d . U . . .
C26 C 0.5157(6) 0.2174(6) 0.6955(5) 0.0370(18) Uani 1 1 d . U . . .
H26 H 0.466256 0.174315 0.723954 0.044 Uiso 1 1 calc R . . . .
C27 C 0.6298(6) 0.2086(6) 0.7086(5) 0.0420(19) Uani 1 1 d . U . . .
H27 H 0.657974 0.161267 0.746885 0.050 Uiso 1 1 calc R . . . .
C28 C 0.7006(6) 0.2681(6) 0.6662(5) 0.0402(18) Uani 1 1 d . U . . .
H28 H 0.777785 0.260646 0.674266 0.048 Uiso 1 1 calc R . . . .
C29 C 0.6619(6) 0.3388(6) 0.6120(4) 0.0376(18) Uani 1 1 d . U . . .
H29 H 0.712170 0.380132 0.583064 0.045 Uiso 1 1 calc R . . . .
C30 C 0.5482(5) 0.3498(5) 0.5996(4) 0.0319(16) Uani 1 1 d . U . . .
H30 H 0.521165 0.399243 0.562630 0.038 Uiso 1 1 calc R . . . .
C31 C 0.2628(5) 0.1895(6) 0.7479(4) 0.0266(15) Uani 1 1 d . U . . .
C32 C 0.2017(6) 0.0855(6) 0.7151(5) 0.0402(19) Uani 1 1 d . U . . .
H32 H 0.158665 0.072385 0.658312 0.048 Uiso 1 1 calc R . . . .
C33 C 0.2024(7) -0.0005(7) 0.7645(5) 0.058(2) Uani 1 1 d . U . . .
H33 H 0.159714 -0.071991 0.741082 0.069 Uiso 1 1 calc R . . . .
C34 C 0.2633(7) 0.0164(7) 0.8456(5) 0.049(2) Uani 1 1 d . U . . .
H34 H 0.263285 -0.042838 0.878970 0.059 Uiso 1 1 calc R . . . .
C35 C 0.3248(6) 0.1196(7) 0.8792(5) 0.046(2) Uani 1 1 d . U . . .
H35 H 0.367441 0.131753 0.936104 0.056 Uiso 1 1 calc R . . . .
C36 C 0.3252(6) 0.2056(6) 0.8311(4) 0.0366(17) Uani 1 1 d . U . . .
H36 H 0.368544 0.276577 0.854984 0.044 Uiso 1 1 calc R . . . .
C37 C 0.0539(6) 0.3359(6) 0.8774(4) 0.0363(17) Uani 1 1 d . U . . .
C38 C 0.0089(7) 0.2123(6) 0.8490(6) 0.067(3) Uani 1 1 d . U . . .
H38A H -0.033042 0.200600 0.789629 0.101 Uiso 1 1 calc GR . . . .
H38B H -0.041179 0.185876 0.887324 0.101 Uiso 1 1 calc GR . . . .
H38C H 0.071905 0.170875 0.851613 0.101 Uiso 1 1 calc GR . . . .
C39 C 0.1284(7) 0.3562(8) 0.9669(5) 0.059(2) Uani 1 1 d . U . . .
H39A H 0.193328 0.318082 0.964994 0.088 Uiso 1 1 calc GR . . . .
H39B H 0.084847 0.327053 1.008504 0.088 Uiso 1 1 calc GR . . . .
H39C H 0.154571 0.436356 0.984685 0.088 Uiso 1 1 calc GR . . . .
C40 C -0.0456(6) 0.3986(7) 0.8786(5) 0.054(2) Uani 1 1 d . U . . .
H40A H -0.017561 0.477701 0.900397 0.080 Uiso 1 1 calc GR . . . .
H40B H -0.094249 0.367415 0.916257 0.080 Uiso 1 1 calc GR . . . .
H40C H -0.088815 0.390956 0.819944 0.080 Uiso 1 1 calc GR . . . .
C41 C 0.0138(5) 0.5717(6) 0.6304(5) 0.0372(17) Uani 1 1 d . U . . .
H41 H 0.004142 0.517232 0.580677 0.045 Uiso 1 1 calc R . . . .
C42 C -0.0281(6) 0.6672(7) 0.6217(6) 0.048(2) Uani 1 1 d . U . . .
H42 H -0.064413 0.679217 0.566904 0.057 Uiso 1 1 calc R . . . .
C43 C -0.0175(6) 0.7463(7) 0.6932(6) 0.050(2) Uani 1 1 d . U . . .
H43 H -0.046725 0.813452 0.688637 0.060 Uiso 1 1 calc R . . . .
C44 C 0.0371(6) 0.7260(6) 0.7730(5) 0.0451(19) Uani 1 1 d . U . . .
H44 H 0.045246 0.778556 0.823712 0.054 Uiso 1 1 calc R . . . .
C45 C 0.0784(5) 0.6283(6) 0.7758(5) 0.0344(17) Uani 1 1 d . U . . .
H45 H 0.115951 0.615070 0.829898 0.041 Uiso 1 1 calc R . . . .
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
N1 Ti Cl 154.32(15) . . ?
N1 Ti N4 82.77(19) . . ?
N2 Ti Cl 93.77(15) . . ?
N2 Ti N1 93.05(19) . . ?
N2 Ti N4 162.16(19) . . ?
N3 Ti Cl 98.36(18) . . ?
N3 Ti N1 104.4(2) . . ?
N3 Ti N2 101.7(2) . . ?
N3 Ti N4 96.1(2) . . ?
N4 Ti Cl 83.19(16) . . ?
N1 P1 P2 107.72(19) . . ?
N1 P1 C7 117.4(3) . . ?
N1 P1 C13 110.9(3) . . ?
C7 P1 P2 102.9(2) . . ?
C13 P1 P2 114.7(2) . . ?
C13 P1 C7 103.3(3) . . ?
P3 P2 P1 99.46(10) . . ?
N2 P3 P2 107.4(2) . . ?
N2 P3 C19 113.7(3) . . ?
N2 P3 C25 114.5(3) . . ?
C19 P3 P2 103.5(2) . . ?
C19 P3 C25 102.2(3) . . ?
C25 P3 P2 115.1(2) . . ?
P1 N1 Ti 111.7(3) . . ?
C1 N1 Ti 126.1(4) . . ?
C1 N1 P1 121.9(4) . . ?
P3 N2 Ti 112.9(3) . . ?
C31 N2 Ti 122.1(4) . . ?
C31 N2 P3 124.8(4) . . ?
C37 N3 Ti 163.7(5) . . ?
C41 N4 Ti 125.3(5) . . ?
C45 N4 Ti 118.3(5) . . ?
C45 N4 C41 116.0(6) . . ?
C2 C1 N1 124.8(6) . . ?
C2 C1 C6 116.7(6) . . ?
C6 C1 N1 118.4(6) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.0(7) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(7) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 121.0(5) . . ?
C12 C7 P1 120.1(5) . . ?
C12 C7 C8 118.8(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(7) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 120.9(6) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P1 120.5(5) . . ?
C14 C13 C18 118.1(6) . . ?
C18 C13 P1 121.1(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P3 119.2(5) . . ?
C20 C19 C24 117.9(6) . . ?
C24 C19 P3 122.9(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(7) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.3(7) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.9(7) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 P3 122.0(5) . . ?
C26 C25 C30 118.7(6) . . ?
C30 C25 P3 119.2(5) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(7) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(7) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(7) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C32 C31 N2 121.9(6) . . ?
C32 C31 C36 118.2(6) . . ?
C36 C31 N2 119.9(6) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(7) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(7) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(7) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
N3 C37 C38 108.6(6) . . ?
N3 C37 C39 109.9(6) . . ?
N3 C37 C40 108.5(6) . . ?
C38 C37 C39 110.8(7) . . ?
C38 C37 C40 108.9(6) . . ?
C39 C37 C40 110.1(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41 118.1 . . ?
C42 C41 N4 123.7(8) . . ?
C42 C41 H41 118.1 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.3(8) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(8) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.2(8) . . ?
C45 C44 H44 120.9 . . ?
N4 C45 C44 124.0(7) . . ?
N4 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
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
Ti Cl 2.424(2) . ?
Ti N1 2.130(5) . ?
Ti N2 2.112(5) . ?
Ti N3 1.686(5) . ?
Ti N4 2.255(5) . ?
P1 P2 2.144(2) . ?
P1 N1 1.623(5) . ?
P1 C7 1.830(6) . ?
P1 C13 1.798(6) . ?
P2 P3 2.139(2) . ?
P3 N2 1.614(5) . ?
P3 C19 1.810(7) . ?
P3 C25 1.816(6) . ?
N1 C1 1.421(8) . ?
N2 C31 1.432(8) . ?
N3 C37 1.468(7) . ?
N4 C41 1.364(8) . ?
N4 C45 1.349(8) . ?
C1 C2 1.377(9) . ?
C1 C6 1.405(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(8) . ?
C7 C12 1.382(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(8) . ?
C13 C18 1.404(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(9) . ?
C19 C24 1.401(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(9) . ?
C25 C30 1.407(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.362(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(9) . ?
C31 C36 1.391(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.521(10) . ?
C37 C39 1.530(9) . ?
C37 C40 1.531(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.357(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.368(9) . ?
C45 H45 0.9500 . ?
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 -0.209 0.000 0.000 399.9 145.8 ?
