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#$Date: 2025-01-29 01:56:45 +0200 (Wed, 29 Jan 2025) $
#$Revision: 297507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717915.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_7717915
loop_
_publ_author_name
'Eilers, Marcel'
'Bültena, Saskia'
'Schwitalla, Kevin'
'Schmidtmann, Marc'
'Beckhaus, Rüdiger'
_publ_section_title
;
 Synthesis, characterization and functionalization of titanium
 κ¹N amidinato complexes from carbodiimides.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1972
_journal_page_last               1979
_journal_paper_doi               10.1039/d4dt03261f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_structural     Ti(C15H19)(C22H32N2)(C7H8N)
_chemical_formula_sum            'C44 H59 N3 Ti'
_chemical_formula_weight         677.84
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-14 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                118.955(2)
_cell_angle_beta                 94.269(2)
_cell_angle_gamma                98.537(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0711(5)
_cell_length_b                   14.4862(9)
_cell_length_c                   14.5192(9)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.41
_cell_volume                     1806.53(19)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89812
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.626
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       rod
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9317
_reflns_number_total             10585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03261f2.cif
_cod_data_source_block           5a
_cod_original_cell_volume        1806.52(19)
_cod_database_code               7717915
_shelx_shelxl_version_number     2018/3
_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_min   0.976
_shelx_estimated_absorpt_t_max   0.995
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
Ti1 Ti 0.70406(2) 0.46694(2) 0.27076(2) 0.00927(6) Uani 1 1 d . . . . .
N1 N 0.75763(11) 0.34617(9) 0.13603(9) 0.0106(2) Uani 1 1 d . . . . .
N2 N 0.69500(12) 0.32719(10) -0.03953(10) 0.0130(2) Uani 1 1 d . . . . .
N3 N 0.79799(13) 0.45746(10) 0.39025(10) 0.0132(2) Uani 1 1 d . . . . .
H3 H 0.852(2) 0.5173(16) 0.4365(15) 0.017(5) Uiso 1 1 d . . . . .
C1 C 0.77719(14) 0.66544(11) 0.39075(11) 0.0121(3) Uani 1 1 d . . . . .
C2 C 0.69032(15) 0.64564(12) 0.29963(12) 0.0149(3) Uani 1 1 d . . . . .
H2 H 0.605021 0.666182 0.299563 0.018 Uiso 1 1 calc R U . . .
C3 C 0.75035(17) 0.59024(12) 0.20809(12) 0.0175(3) Uani 1 1 d . . . . .
H3A H 0.711500 0.565026 0.136248 0.021 Uiso 1 1 calc R U . . .
C4 C 0.87846(16) 0.57941(12) 0.24329(12) 0.0168(3) Uani 1 1 d . . . . .
H4 H 0.942463 0.547152 0.199371 0.020 Uiso 1 1 calc R U . . .
C5 C 0.89477(14) 0.62454(11) 0.35432(12) 0.0138(3) Uani 1 1 d . . . . .
H5 H 0.971834 0.627424 0.398292 0.017 Uiso 1 1 calc R U . . .
C6 C 0.75404(14) 0.72284(11) 0.50564(11) 0.0128(3) Uani 1 1 d . . . . .
H6 H 0.708885 0.667008 0.521453 0.015 Uiso 1 1 calc R U . . .
C7 C 0.88903(16) 0.78398(13) 0.58540(12) 0.0186(3) Uani 1 1 d . . . . .
H7 H 0.951482 0.732937 0.572820 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8591(2) 0.82996(15) 0.69977(13) 0.0267(4) Uani 1 1 d . . . . .
H8A H 0.945493 0.867246 0.751306 0.032 Uiso 1 1 calc R U . . .
H8B H 0.815047 0.770463 0.709882 0.032 Uiso 1 1 calc R U . . .
C9 C 0.76502(18) 0.90972(13) 0.72043(13) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.745580 0.939522 0.794959 0.027 Uiso 1 1 calc R U . . .
C10 C 0.63176(16) 0.85026(13) 0.64088(13) 0.0204(3) Uani 1 1 d . . . . .
H10A H 0.569692 0.900715 0.653926 0.024 Uiso 1 1 calc R U . . .
H10B H 0.586577 0.790991 0.650897 0.024 Uiso 1 1 calc R U . . .
C11 C 0.66043(15) 0.80394(12) 0.52617(12) 0.0148(3) Uani 1 1 d . . . . .
H11 H 0.572569 0.765885 0.474970 0.018 Uiso 1 1 calc R U . . .
C12 C 0.95696(16) 0.87611(13) 0.56968(14) 0.0229(3) Uani 1 1 d . . . . .
H12A H 0.975768 0.846528 0.495775 0.027 Uiso 1 1 calc R U . . .
H12B H 1.044684 0.913915 0.619389 0.027 Uiso 1 1 calc R U . . .
C13 C 0.83347(18) 1.00182(13) 0.70531(14) 0.0247(4) Uani 1 1 d . . . . .
H13A H 0.919852 1.040610 0.756577 0.030 Uiso 1 1 calc R U . . .
H13B H 0.773221 1.053695 0.719300 0.030 Uiso 1 1 calc R U . . .
C14 C 0.72860(17) 0.89663(12) 0.51157(13) 0.0191(3) Uani 1 1 d . . . . .
H14A H 0.667040 0.947303 0.523795 0.023 Uiso 1 1 calc R U . . .
H14B H 0.747132 0.867771 0.437648 0.023 Uiso 1 1 calc R U . . .
C15 C 0.86231(17) 0.95616(13) 0.59089(14) 0.0222(3) Uani 1 1 d . . . . .
H15 H 0.907061 1.016482 0.581079 0.027 Uiso 1 1 calc R U . . .
C16 C 0.50071(13) 0.34152(11) 0.15338(11) 0.0120(3) Uani 1 1 d . . . . .
C17 C 0.47598(14) 0.44691(12) 0.19806(12) 0.0150(3) Uani 1 1 d . . . . .
H17 H 0.457519 0.482629 0.159793 0.018 Uiso 1 1 calc R U . . .
C18 C 0.48334(15) 0.49045(13) 0.30974(12) 0.0174(3) Uani 1 1 d . . . . .
H18 H 0.471961 0.560578 0.359371 0.021 Uiso 1 1 calc R U . . .
C19 C 0.51045(15) 0.41151(13) 0.33406(12) 0.0168(3) Uani 1 1 d . . . . .
H19 H 0.518848 0.418387 0.402828 0.020 Uiso 1 1 calc R U . . .
C20 C 0.52297(14) 0.32050(12) 0.23863(11) 0.0137(3) Uani 1 1 d . . . . .
H20 H 0.542972 0.255805 0.232272 0.016 Uiso 1 1 calc R U . . .
C21 C 0.51980(13) 0.27139(11) 0.03946(11) 0.0108(2) Uani 1 1 d . . . . .
C22 C 0.49709(14) 0.15046(11) 0.00810(11) 0.0126(3) Uani 1 1 d . . . . .
H22 H 0.566438 0.141503 0.054500 0.015 Uiso 1 1 calc R U . . .
C23 C 0.51072(15) 0.08019(12) -0.10988(12) 0.0155(3) Uani 1 1 d . . . . .
H23A H 0.602150 0.104411 -0.121172 0.019 Uiso 1 1 calc R U . . .
H23B H 0.501042 0.004032 -0.127862 0.019 Uiso 1 1 calc R U . . .
C24 C 0.40104(15) 0.08852(12) -0.18321(12) 0.0172(3) Uani 1 1 d . . . . .
H24 H 0.410477 0.041877 -0.259387 0.021 Uiso 1 1 calc R U . . .
C25 C 0.41937(15) 0.20572(12) -0.15708(12) 0.0161(3) Uani 1 1 d . . . . .
H25A H 0.347091 0.212216 -0.202370 0.019 Uiso 1 1 calc R U . . .
H25B H 0.508624 0.228682 -0.172343 0.019 Uiso 1 1 calc R U . . .
C26 C 0.41195(14) 0.27902(12) -0.03835(11) 0.0136(3) Uani 1 1 d . . . . .
H26 H 0.424589 0.355557 -0.021926 0.016 Uiso 1 1 calc R U . . .
C27 C 0.35327(15) 0.11214(12) 0.02275(12) 0.0163(3) Uani 1 1 d . . . . .
H27A H 0.340194 0.035628 0.004114 0.020 Uiso 1 1 calc R U . . .
H27B H 0.342797 0.155595 0.098348 0.020 Uiso 1 1 calc R U . . .
C28 C 0.25896(15) 0.05174(13) -0.16609(13) 0.0197(3) Uani 1 1 d . . . . .
H28A H 0.245602 -0.024386 -0.183377 0.024 Uiso 1 1 calc R U . . .
H28B H 0.188450 0.056870 -0.213705 0.024 Uiso 1 1 calc R U . . .
C29 C 0.26802(15) 0.24260(12) -0.02150(13) 0.0174(3) Uani 1 1 d . . . . .
H29A H 0.258069 0.288735 0.053769 0.021 Uiso 1 1 calc R U . . .
H29B H 0.198537 0.250542 -0.067620 0.021 Uiso 1 1 calc R U . . .
C30 C 0.24574(15) 0.12414(13) -0.04909(12) 0.0179(3) Uani 1 1 d . . . . .
H30 H 0.152796 0.101319 -0.037440 0.022 Uiso 1 1 calc R U . . .
C31 C 0.67082(14) 0.31762(11) 0.04125(11) 0.0108(2) Uani 1 1 d . . . . .
C32 C 0.89221(14) 0.31493(11) 0.11992(11) 0.0123(3) Uani 1 1 d . . . . .
H32 H 0.934919 0.343735 0.076432 0.015 Uiso 1 1 calc R U . . .
C33 C 0.99105(15) 0.35742(13) 0.22301(12) 0.0166(3) Uani 1 1 d . . . . .
H33A H 1.005186 0.436259 0.264503 0.025 Uiso 1 1 calc R U . . .
H33B H 1.078303 0.336833 0.206098 0.025 Uiso 1 1 calc R U . . .
H33C H 0.953331 0.326525 0.264838 0.025 Uiso 1 1 calc R U . . .
C34 C 0.87049(16) 0.19152(12) 0.05713(13) 0.0187(3) Uani 1 1 d . . . . .
H34A H 0.829588 0.161775 0.098881 0.028 Uiso 1 1 calc R U . . .
H34B H 0.958367 0.170852 0.043210 0.028 Uiso 1 1 calc R U . . .
H34C H 0.809650 0.163069 -0.010843 0.028 Uiso 1 1 calc R U . . .
C35 C 0.82234(14) 0.38549(12) -0.04601(11) 0.0132(3) Uani 1 1 d . . . . .
H35 H 0.878687 0.432286 0.026713 0.016 Uiso 1 1 calc R U . . .
C36 C 0.78246(16) 0.45513(13) -0.09159(12) 0.0176(3) Uani 1 1 d . . . . .
H36A H 0.723560 0.408863 -0.161249 0.026 Uiso 1 1 calc R U . . .
H36B H 0.864767 0.493870 -0.100006 0.026 Uiso 1 1 calc R U . . .
H36C H 0.733529 0.507234 -0.042673 0.026 Uiso 1 1 calc R U . . .
C37 C 0.90177(16) 0.30539(13) -0.12053(13) 0.0184(3) Uani 1 1 d . . . . .
H37A H 0.919625 0.256780 -0.094289 0.028 Uiso 1 1 calc R U . . .
H37B H 0.988416 0.344990 -0.122318 0.028 Uiso 1 1 calc R U . . .
H37C H 0.848100 0.263136 -0.192658 0.028 Uiso 1 1 calc R U . . .
C38 C 0.77722(14) 0.38921(11) 0.43302(11) 0.0121(3) Uani 1 1 d . . . . .
C39 C 0.78159(14) 0.43154(12) 0.54326(11) 0.0138(3) Uani 1 1 d . . . . .
H39 H 0.799954 0.507568 0.589382 0.017 Uiso 1 1 calc R U . . .
C40 C 0.75960(15) 0.36440(13) 0.58601(12) 0.0156(3) Uani 1 1 d . . . . .
H40 H 0.764000 0.395327 0.660991 0.019 Uiso 1 1 calc R U . . .
C41 C 0.73115(15) 0.25243(13) 0.52120(13) 0.0171(3) Uani 1 1 d . . . . .
C42 C 0.72888(15) 0.21038(12) 0.41208(13) 0.0165(3) Uani 1 1 d . . . . .
H42 H 0.711144 0.134301 0.366401 0.020 Uiso 1 1 calc R U . . .
C43 C 0.75183(15) 0.27660(12) 0.36821(12) 0.0147(3) Uani 1 1 d . . . . .
H43 H 0.750321 0.245278 0.293468 0.018 Uiso 1 1 calc R U . . .
C44 C 0.70577(19) 0.17919(15) 0.56739(16) 0.0278(4) Uani 1 1 d . . . . .
H44A H 0.645531 0.110709 0.513922 0.042 Uiso 1 1 calc R U . . .
H44B H 0.662702 0.213828 0.630615 0.042 Uiso 1 1 calc R U . . .
H44C H 0.792569 0.165458 0.587650 0.042 Uiso 1 1 calc R 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'
N N 0.0061 0.0033 '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
N3 Ti1 N1 103.74(5) . . ?
N3 Ti1 C18 105.56(5) . . ?
N1 Ti1 C18 128.43(5) . . ?
N3 Ti1 C17 136.66(5) . . ?
N1 Ti1 C17 98.20(5) . . ?
C18 Ti1 C17 34.83(5) . . ?
N3 Ti1 C3 132.45(6) . . ?
N1 Ti1 C3 91.05(5) . . ?
C18 Ti1 C3 99.09(6) . . ?
C17 Ti1 C3 83.19(6) . . ?
N3 Ti1 C16 123.47(5) . . ?
N1 Ti1 C16 70.95(5) . . ?
C18 Ti1 C16 57.51(5) . . ?
C17 Ti1 C16 34.38(5) . . ?
C3 Ti1 C16 104.08(5) . . ?
N3 Ti1 C4 102.58(5) . . ?
N1 Ti1 C4 82.16(5) . . ?
C18 Ti1 C4 129.85(6) . . ?
C17 Ti1 C4 117.24(6) . . ?
C3 Ti1 C4 34.35(5) . . ?
C16 Ti1 C4 130.49(5) . . ?
N3 Ti1 C19 79.70(5) . . ?
N1 Ti1 C19 115.99(5) . . ?
C18 Ti1 C19 34.21(5) . . ?
C17 Ti1 C19 57.06(5) . . ?
C3 Ti1 C19 133.29(6) . . ?
C16 Ti1 C19 57.01(5) . . ?
C4 Ti1 C19 160.92(5) . . ?
N3 Ti1 C20 89.56(5) . . ?
N1 Ti1 C20 82.13(5) . . ?
C18 Ti1 C20 56.88(5) . . ?
C17 Ti1 C20 56.88(5) . . ?
C3 Ti1 C20 137.62(5) . . ?
C16 Ti1 C20 34.34(5) . . ?
C4 Ti1 C20 162.05(5) . . ?
C19 Ti1 C20 33.95(5) . . ?
N3 Ti1 C2 118.08(5) . . ?
N1 Ti1 C2 124.90(5) . . ?
C18 Ti1 C2 74.09(5) . . ?
C17 Ti1 C2 75.56(5) . . ?
C3 Ti1 C2 34.20(5) . . ?
C16 Ti1 C2 108.21(5) . . ?
C4 Ti1 C2 56.08(5) . . ?
C19 Ti1 C2 105.88(5) . . ?
C20 Ti1 C2 129.08(5) . . ?
N3 Ti1 C5 76.30(5) . . ?
N1 Ti1 C5 108.22(5) . . ?
C18 Ti1 C5 119.38(5) . . ?
C17 Ti1 C5 130.68(5) . . ?
C3 Ti1 C5 56.16(5) . . ?
C16 Ti1 C5 160.16(5) . . ?
C4 Ti1 C5 33.45(5) . . ?
C19 Ti1 C5 133.43(5) . . ?
C20 Ti1 C5 164.01(5) . . ?
C2 Ti1 C5 55.14(5) . . ?
N3 Ti1 C1 85.14(5) . . ?
N1 Ti1 C1 138.23(5) . . ?
C18 Ti1 C1 85.89(5) . . ?
C17 Ti1 C1 102.58(5) . . ?
C3 Ti1 C1 56.54(5) . . ?
C16 Ti1 C1 136.95(5) . . ?
C4 Ti1 C1 56.13(5) . . ?
C19 Ti1 C1 105.73(5) . . ?
C20 Ti1 C1 139.35(5) . . ?
C2 Ti1 C1 33.21(5) . . ?
C5 Ti1 C1 33.51(4) . . ?
C31 N1 C32 114.60(11) . . ?
C31 N1 Ti1 112.51(8) . . ?
C32 N1 Ti1 129.07(9) . . ?
C31 N2 C35 125.24(12) . . ?
C38 N3 Ti1 136.12(10) . . ?
C38 N3 H3 109.5(13) . . ?
Ti1 N3 H3 112.2(13) . . ?
C2 C1 C5 106.30(12) . . ?
C2 C1 C6 127.26(13) . . ?
C5 C1 C6 126.39(13) . . ?
C2 C1 Ti1 71.69(8) . . ?
C5 C1 Ti1 72.21(8) . . ?
C6 C1 Ti1 122.94(9) . . ?
C1 C2 C3 109.18(13) . . ?
C1 C2 Ti1 75.10(8) . . ?
C3 C2 Ti1 70.20(8) . . ?
C1 C2 H2 125.4 . . ?
C3 C2 H2 125.4 . . ?
Ti1 C2 H2 120.9 . . ?
C4 C3 C2 107.38(13) . . ?
C4 C3 Ti1 74.11(9) . . ?
C2 C3 Ti1 75.60(9) . . ?
C4 C3 H3A 126.3 . . ?
C2 C3 H3A 126.3 . . ?
Ti1 C3 H3A 116.2 . . ?
C5 C4 C3 108.03(13) . . ?
C5 C4 Ti1 75.37(8) . . ?
C3 C4 Ti1 71.55(8) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Ti1 C4 H4 119.0 . . ?
C4 C5 C1 109.06(13) . . ?
C4 C5 Ti1 71.18(8) . . ?
C1 C5 Ti1 74.28(8) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Ti1 C5 H5 120.8 . . ?
C1 C6 C7 112.15(12) . . ?
C1 C6 C11 112.69(12) . . ?
C7 C6 C11 108.16(12) . . ?
C1 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C11 C6 H6 107.9 . . ?
C12 C7 C8 109.71(13) . . ?
C12 C7 C6 109.79(13) . . ?
C8 C7 C6 109.24(13) . . ?
C12 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
C6 C7 H7 109.4 . . ?
C7 C8 C9 109.77(14) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C13 C9 C10 109.37(14) . . ?
C13 C9 C8 109.68(15) . . ?
C10 C9 C8 108.87(13) . . ?
C13 C9 H9 109.6 . . ?
C10 C9 H9 109.6 . . ?
C8 C9 H9 109.6 . . ?
C9 C10 C11 110.08(12) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C14 C11 C10 109.00(12) . . ?
C14 C11 C6 110.59(12) . . ?
C10 C11 C6 109.21(12) . . ?
C14 C11 H11 109.3 . . ?
C10 C11 H11 109.3 . . ?
C6 C11 H11 109.3 . . ?
C7 C12 C15 109.64(13) . . ?
C7 C12 H12A 109.7 . . ?
C15 C12 H12A 109.7 . . ?
C7 C12 H12B 109.7 . . ?
C15 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C9 C13 C15 109.60(13) . . ?
C9 C13 H13A 109.8 . . ?
C15 C13 H13A 109.8 . . ?
C9 C13 H13B 109.8 . . ?
C15 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C11 C14 C15 109.55(13) . . ?
C11 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C11 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C13 109.76(13) . . ?
C14 C15 C12 108.86(13) . . ?
C13 C15 C12 109.61(15) . . ?
C14 C15 H15 109.5 . . ?
C13 C15 H15 109.5 . . ?
C12 C15 H15 109.5 . . ?
C17 C16 C20 107.02(13) . . ?
C17 C16 C21 125.93(13) . . ?
C20 C16 C21 126.51(13) . . ?
C17 C16 Ti1 71.53(8) . . ?
C20 C16 Ti1 73.10(8) . . ?
C21 C16 Ti1 114.28(9) . . ?
C16 C17 C18 108.43(13) . . ?
C16 C17 Ti1 74.09(8) . . ?
C18 C17 Ti1 72.45(8) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
Ti1 C17 H17 119.5 . . ?
C19 C18 C17 107.93(13) . . ?
C19 C18 Ti1 74.57(8) . . ?
C17 C18 Ti1 72.72(8) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Ti1 C18 H18 118.6 . . ?
C18 C19 C20 107.98(13) . . ?
C18 C19 Ti1 71.22(8) . . ?
C20 C19 Ti1 73.04(8) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Ti1 C19 H19 121.5 . . ?
C19 C20 C16 108.62(13) . . ?
C19 C20 Ti1 73.01(8) . . ?
C16 C20 Ti1 72.57(8) . . ?
C19 C20 H20 125.7 . . ?
C16 C20 H20 125.7 . . ?
Ti1 C20 H20 120.5 . . ?
C16 C21 C22 111.35(11) . . ?
C16 C21 C31 102.62(11) . . ?
C22 C21 C31 111.57(11) . . ?
C16 C21 C26 109.69(11) . . ?
C22 C21 C26 106.71(11) . . ?
C31 C21 C26 114.96(11) . . ?
C27 C22 C23 108.36(12) . . ?
C27 C22 C21 110.11(11) . . ?
C23 C22 C21 110.27(12) . . ?
C27 C22 H22 109.4 . . ?
C23 C22 H22 109.4 . . ?
C21 C22 H22 109.4 . . ?
C24 C23 C22 110.40(12) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C28 109.17(12) . . ?
C25 C24 C23 109.19(12) . . ?
C28 C24 C23 110.08(13) . . ?
C25 C24 H24 109.5 . . ?
C28 C24 H24 109.5 . . ?
C23 C24 H24 109.5 . . ?
C24 C25 C26 109.84(12) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C29 106.94(12) . . ?
C25 C26 C21 113.36(11) . . ?
C29 C26 C21 108.71(12) . . ?
C25 C26 H26 109.2 . . ?
C29 C26 H26 109.2 . . ?
C21 C26 H26 109.2 . . ?
C30 C27 C22 109.91(12) . . ?
C30 C27 H27A 109.7 . . ?
C22 C27 H27A 109.7 . . ?
C30 C27 H27B 109.7 . . ?
C22 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C24 C28 C30 108.90(12) . . ?
C24 C28 H28A 109.9 . . ?
C30 C28 H28A 109.9 . . ?
C24 C28 H28B 109.9 . . ?
C30 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C26 109.87(12) . . ?
C30 C29 H29A 109.7 . . ?
C26 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C26 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C28 C30 C27 108.84(12) . . ?
C28 C30 C29 110.10(13) . . ?
C27 C30 C29 109.57(12) . . ?
C28 C30 H30 109.4 . . ?
C27 C30 H30 109.4 . . ?
C29 C30 H30 109.4 . . ?
N2 C31 N1 130.82(13) . . ?
N2 C31 C21 116.33(12) . . ?
N1 C31 C21 112.79(11) . . ?
N1 C32 C33 114.13(11) . . ?
N1 C32 C34 109.34(11) . . ?
C33 C32 C34 108.48(12) . . ?
N1 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C36 106.46(12) . . ?
N2 C35 C37 110.01(12) . . ?
C36 C35 C37 109.98(12) . . ?
N2 C35 H35 110.1 . . ?
C36 C35 H35 110.1 . . ?
C37 C35 H35 110.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 C43 121.69(13) . . ?
N3 C38 C39 120.88(13) . . ?
C43 C38 C39 117.43(13) . . ?
C40 C39 C38 121.18(14) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 121.32(14) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 117.54(14) . . ?
C42 C41 C44 121.02(15) . . ?
C40 C41 C44 121.43(15) . . ?
C43 C42 C41 121.78(14) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C38 120.72(14) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Ti1 N3 1.9872(13) . ?
Ti1 N1 2.0741(12) . ?
Ti1 C18 2.3670(14) . ?
Ti1 C17 2.3705(14) . ?
Ti1 C3 2.3717(15) . ?
Ti1 C16 2.4035(14) . ?
Ti1 C4 2.4047(15) . ?
Ti1 C19 2.4100(14) . ?
Ti1 C20 2.4104(14) . ?
Ti1 C2 2.4415(15) . ?
Ti1 C5 2.4581(14) . ?
Ti1 C1 2.4851(14) . ?
N1 C31 1.4112(18) . ?
N1 C32 1.4911(17) . ?
N2 C31 1.2823(18) . ?
N2 C35 1.4629(18) . ?
N3 C38 1.3997(18) . ?
N3 H3 0.86(2) . ?
C1 C2 1.409(2) . ?
C1 C5 1.4252(19) . ?
C1 C6 1.5168(19) . ?
C2 C3 1.417(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.546(2) . ?
C6 C11 1.5457(19) . ?
C6 H6 1.0000 . ?
C7 C12 1.532(2) . ?
C7 C8 1.535(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.535(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.528(2) . ?
C9 C10 1.530(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.534(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.531(2) . ?
C11 H11 1.0000 . ?
C12 C15 1.541(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.532(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.532(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.4112(19) . ?
C16 C20 1.421(2) . ?
C16 C21 1.5110(19) . ?
C17 C18 1.418(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.5562(19) . ?
C21 C31 1.5612(19) . ?
C21 C26 1.5627(19) . ?
C22 C27 1.540(2) . ?
C22 C23 1.542(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.535(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.528(2) . ?
C24 C28 1.532(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.541(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.546(2) . ?
C26 H26 1.0000 . ?
C27 C30 1.534(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.534(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.537(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C32 C33 1.521(2) . ?
C32 C34 1.533(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.531(2) . ?
C35 C37 1.532(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.402(2) . ?
C38 C39 1.4039(19) . ?
C39 C40 1.386(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(2) . ?
C41 C44 1.508(2) . ?
C42 C43 1.388(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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
C5 C1 C2 C3 2.02(16) . . . . ?
C6 C1 C2 C3 179.72(13) . . . . ?
Ti1 C1 C2 C3 -62.38(10) . . . . ?
C5 C1 C2 Ti1 64.40(10) . . . . ?
C6 C1 C2 Ti1 -117.90(14) . . . . ?
C1 C2 C3 C4 -2.37(17) . . . . ?
Ti1 C2 C3 C4 -67.88(10) . . . . ?
C1 C2 C3 Ti1 65.51(11) . . . . ?
C2 C3 C4 C5 1.77(17) . . . . ?
Ti1 C3 C4 C5 -67.13(10) . . . . ?
C2 C3 C4 Ti1 68.90(10) . . . . ?
C3 C4 C5 C1 -0.53(17) . . . . ?
Ti1 C4 C5 C1 -65.13(10) . . . . ?
C3 C4 C5 Ti1 64.60(10) . . . . ?
C2 C1 C5 C4 -0.91(16) . . . . ?
C6 C1 C5 C4 -178.64(13) . . . . ?
Ti1 C1 C5 C4 63.14(10) . . . . ?
C2 C1 C5 Ti1 -64.05(10) . . . . ?
C6 C1 C5 Ti1 118.22(14) . . . . ?
C2 C1 C6 C7 -148.50(14) . . . . ?
C5 C1 C6 C7 28.75(19) . . . . ?
Ti1 C1 C6 C7 120.20(11) . . . . ?
C2 C1 C6 C11 -26.2(2) . . . . ?
C5 C1 C6 C11 151.10(14) . . . . ?
Ti1 C1 C6 C11 -117.46(11) . . . . ?
C1 C6 C7 C12 65.50(15) . . . . ?
C11 C6 C7 C12 -59.39(15) . . . . ?
C1 C6 C7 C8 -174.16(12) . . . . ?
C11 C6 C7 C8 60.95(16) . . . . ?
C12 C7 C8 C9 59.22(18) . . . . ?
C6 C7 C8 C9 -61.18(18) . . . . ?
C7 C8 C9 C13 -59.63(19) . . . . ?
C7 C8 C9 C10 59.99(19) . . . . ?
C13 C9 C10 C11 59.89(16) . . . . ?
C8 C9 C10 C11 -59.93(18) . . . . ?
C9 C10 C11 C14 -60.00(16) . . . . ?
C9 C10 C11 C6 60.91(16) . . . . ?
C1 C6 C11 C14 -65.29(16) . . . . ?
C7 C6 C11 C14 59.27(16) . . . . ?
C1 C6 C11 C10 174.76(12) . . . . ?
C7 C6 C11 C10 -60.67(15) . . . . ?
C8 C7 C12 C15 -59.06(17) . . . . ?
C6 C7 C12 C15 60.99(16) . . . . ?
C10 C9 C13 C15 -59.37(17) . . . . ?
C8 C9 C13 C15 59.95(18) . . . . ?
C10 C11 C14 C15 59.75(16) . . . . ?
C6 C11 C14 C15 -60.32(16) . . . . ?
C11 C14 C15 C13 -59.99(16) . . . . ?
C11 C14 C15 C12 59.97(17) . . . . ?
C9 C13 C15 C14 59.69(18) . . . . ?
C9 C13 C15 C12 -59.82(17) . . . . ?
C7 C12 C15 C14 -60.64(17) . . . . ?
C7 C12 C15 C13 59.42(17) . . . . ?
C20 C16 C17 C18 0.17(16) . . . . ?
C21 C16 C17 C18 -171.87(13) . . . . ?
Ti1 C16 C17 C18 -64.82(10) . . . . ?
C20 C16 C17 Ti1 64.99(10) . . . . ?
C21 C16 C17 Ti1 -107.05(13) . . . . ?
C16 C17 C18 C19 -0.93(16) . . . . ?
Ti1 C17 C18 C19 -66.82(10) . . . . ?
C16 C17 C18 Ti1 65.89(10) . . . . ?
C17 C18 C19 C20 1.32(16) . . . . ?
Ti1 C18 C19 C20 -64.26(10) . . . . ?
C17 C18 C19 Ti1 65.59(10) . . . . ?
C18 C19 C20 C16 -1.23(16) . . . . ?
Ti1 C19 C20 C16 -64.31(10) . . . . ?
C18 C19 C20 Ti1 63.08(10) . . . . ?
C17 C16 C20 C19 0.65(16) . . . . ?
C21 C16 C20 C19 172.63(13) . . . . ?
Ti1 C16 C20 C19 64.59(10) . . . . ?
C17 C16 C20 Ti1 -63.94(10) . . . . ?
C21 C16 C20 Ti1 108.04(13) . . . . ?
C17 C16 C21 C22 -161.14(13) . . . . ?
C20 C16 C21 C22 28.35(18) . . . . ?
Ti1 C16 C21 C22 114.74(10) . . . . ?
C17 C16 C21 C31 79.40(16) . . . . ?
C20 C16 C21 C31 -91.12(15) . . . . ?
Ti1 C16 C21 C31 -4.73(13) . . . . ?
C17 C16 C21 C26 -43.25(18) . . . . ?
C20 C16 C21 C26 146.23(14) . . . . ?
Ti1 C16 C21 C26 -127.37(10) . . . . ?
C16 C21 C22 C27 57.91(15) . . . . ?
C31 C21 C22 C27 171.91(11) . . . . ?
C26 C21 C22 C27 -61.76(14) . . . . ?
C16 C21 C22 C23 177.43(11) . . . . ?
C31 C21 C22 C23 -68.57(14) . . . . ?
C26 C21 C22 C23 57.76(14) . . . . ?
C27 C22 C23 C24 58.31(15) . . . . ?
C21 C22 C23 C24 -62.27(15) . . . . ?
C22 C23 C24 C25 60.87(15) . . . . ?
C22 C23 C24 C28 -58.96(16) . . . . ?
C28 C24 C25 C26 62.94(15) . . . . ?
C23 C24 C25 C26 -57.45(15) . . . . ?
C24 C25 C26 C29 -62.20(15) . . . . ?
C24 C25 C26 C21 57.58(16) . . . . ?
C16 C21 C26 C25 -177.31(12) . . . . ?
C22 C21 C26 C25 -56.57(15) . . . . ?
C31 C21 C26 C25 67.70(15) . . . . ?
C16 C21 C26 C29 -58.53(15) . . . . ?
C22 C21 C26 C29 62.21(14) . . . . ?
C31 C21 C26 C29 -173.53(11) . . . . ?
C23 C22 C27 C30 -60.17(15) . . . . ?
C21 C22 C27 C30 60.51(15) . . . . ?
C25 C24 C28 C30 -60.03(16) . . . . ?
C23 C24 C28 C30 59.82(16) . . . . ?
C25 C26 C29 C30 60.49(15) . . . . ?
C21 C26 C29 C30 -62.24(15) . . . . ?
C24 C28 C30 C27 -61.21(16) . . . . ?
C24 C28 C30 C29 58.91(16) . . . . ?
C22 C27 C30 C28 62.22(15) . . . . ?
C22 C27 C30 C29 -58.23(15) . . . . ?
C26 C29 C30 C28 -60.14(16) . . . . ?
C26 C29 C30 C27 59.53(16) . . . . ?
C35 N2 C31 N1 -8.4(2) . . . . ?
C35 N2 C31 C21 168.63(12) . . . . ?
C32 N1 C31 N2 -44.9(2) . . . . ?
Ti1 N1 C31 N2 115.15(15) . . . . ?
C32 N1 C31 C21 137.98(12) . . . . ?
Ti1 N1 C31 C21 -61.96(12) . . . . ?
C16 C21 C31 N2 -138.64(13) . . . . ?
C22 C21 C31 N2 102.04(14) . . . . ?
C26 C21 C31 N2 -19.63(17) . . . . ?
C16 C21 C31 N1 38.92(14) . . . . ?
C22 C21 C31 N1 -80.39(14) . . . . ?
C26 C21 C31 N1 157.94(11) . . . . ?
C31 N1 C32 C33 173.25(12) . . . . ?
Ti1 N1 C32 C33 17.19(18) . . . . ?
C31 N1 C32 C34 -65.06(15) . . . . ?
Ti1 N1 C32 C34 138.88(11) . . . . ?
C31 N2 C35 C36 -133.75(14) . . . . ?
C31 N2 C35 C37 107.13(16) . . . . ?
Ti1 N3 C38 C43 49.2(2) . . . . ?
Ti1 N3 C38 C39 -131.06(13) . . . . ?
N3 C38 C39 C40 179.26(13) . . . . ?
C43 C38 C39 C40 -0.9(2) . . . . ?
C38 C39 C40 C41 -0.6(2) . . . . ?
C39 C40 C41 C42 1.5(2) . . . . ?
C39 C40 C41 C44 -179.37(14) . . . . ?
C40 C41 C42 C43 -1.0(2) . . . . ?
C44 C41 C42 C43 179.91(14) . . . . ?
C41 C42 C43 C38 -0.5(2) . . . . ?
N3 C38 C43 C42 -178.73(13) . . . . ?
C39 C38 C43 C42 1.5(2) . . . . ?
