#------------------------------------------------------------------------------
#$Date: 2025-01-29 01:56:45 +0200 (Wed, 29 Jan 2025) $
#$Revision: 297507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717916.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_7717916
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(C22H32N2)(C18H24O)
_chemical_formula_sum            'C40 H56 N2 O Ti'
_chemical_formula_weight         628.76
_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                104.6063(17)
_cell_angle_beta                 91.7705(17)
_cell_angle_gamma                95.8688(17)
_cell_formula_units_Z            2
_cell_length_a                   10.4084(4)
_cell_length_b                   10.5144(4)
_cell_length_c                   15.5909(6)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.50
_cell_measurement_theta_min      2.32
_cell_volume                     1639.59(11)
_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 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  0.0431
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81719
_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         34.971
_diffrn_reflns_theta_min         1.352
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.8971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         14397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0360
_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)+(0.0440P)²+0.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11300
_reflns_number_total             14397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03261f2.cif
_cod_data_source_block           7
_cod_database_code               7717916
_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   0.916
_shelx_estimated_absorpt_t_max   0.957
_exptl_absorpt_special_details
;
 numerical absorption correction followed by scaling based on
 symmetry-related measurements (multi-scan)
;
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 0.45749(2) 0.64844(2) 0.27290(2) 0.00897(4) Uani 1 1 d . . . . .
O1 O 0.43268(6) 0.63386(6) 0.15142(4) 0.01175(12) Uani 1 1 d . . . . .
N1 N 0.65497(7) 0.67967(7) 0.29521(5) 0.01052(13) Uani 1 1 d . . . . .
N2 N 0.75837(8) 0.66460(7) 0.43561(5) 0.01229(13) Uani 1 1 d . . . . .
C1 C 0.53466(8) 0.45306(8) 0.30379(6) 0.00987(14) Uani 1 1 d . . . . .
C2 C 0.45952(9) 0.41494(8) 0.22250(6) 0.01251(15) Uani 1 1 d . . . . .
H2 H 0.490705 0.380630 0.165618 0.015 Uiso 1 1 calc R U . . .
C3 C 0.33010(9) 0.43652(9) 0.24024(7) 0.01570(17) Uani 1 1 d . . . . .
H3 H 0.259256 0.418506 0.197422 0.019 Uiso 1 1 calc R U . . .
C4 C 0.32420(9) 0.48935(10) 0.33234(7) 0.01611(17) Uani 1 1 d . . . . .
H4 H 0.248716 0.512123 0.362664 0.019 Uiso 1 1 calc R U . . .
C5 C 0.45041(9) 0.50237(9) 0.37145(6) 0.01258(15) Uani 1 1 d . . . . .
H5 H 0.475056 0.538050 0.432685 0.015 Uiso 1 1 calc R U . . .
C6 C 0.67940(8) 0.46428(8) 0.32283(6) 0.00930(14) Uani 1 1 d . . . . .
C7 C 0.71017(9) 0.38635(8) 0.39230(6) 0.01110(14) Uani 1 1 d . . . . .
H7 H 0.663597 0.420317 0.447113 0.013 Uiso 1 1 calc R U . . .
C8 C 0.85601(9) 0.39852(9) 0.41704(6) 0.01497(16) Uani 1 1 d . . . . .
H8A H 0.888721 0.492375 0.444068 0.018 Uiso 1 1 calc R U . . .
H8B H 0.871280 0.347519 0.461060 0.018 Uiso 1 1 calc R U . . .
C9 C 0.92834(9) 0.34536(10) 0.33350(7) 0.01658(17) Uani 1 1 d . . . . .
H9 H 1.023354 0.355965 0.349345 0.020 Uiso 1 1 calc R U . . .
C10 C 0.90128(9) 0.42529(10) 0.26620(7) 0.01638(17) Uani 1 1 d . . . . .
H10A H 0.949681 0.394340 0.212617 0.020 Uiso 1 1 calc R U . . .
H10B H 0.931503 0.519950 0.292552 0.020 Uiso 1 1 calc R U . . .
C11 C 0.75511(9) 0.40926(9) 0.23975(6) 0.01168(15) Uani 1 1 d . . . . .
H11 H 0.739582 0.458571 0.194007 0.014 Uiso 1 1 calc R U . . .
C12 C 0.66212(9) 0.23876(9) 0.35242(6) 0.01303(15) Uani 1 1 d . . . . .
H12A H 0.675983 0.188523 0.397102 0.016 Uiso 1 1 calc R U . . .
H12B H 0.568256 0.228557 0.336110 0.016 Uiso 1 1 calc R U . . .
C13 C 0.88100(10) 0.19835(10) 0.29388(7) 0.01727(18) Uani 1 1 d . . . . .
H13A H 0.927862 0.163382 0.240203 0.021 Uiso 1 1 calc R U . . .
H13B H 0.898234 0.147363 0.337573 0.021 Uiso 1 1 calc R U . . .
C14 C 0.71276(9) 0.26066(9) 0.20037(6) 0.01364(16) Uani 1 1 d . . . . .
H14A H 0.619836 0.247070 0.180862 0.016 Uiso 1 1 calc R U . . .
H14B H 0.762515 0.227315 0.147852 0.016 Uiso 1 1 calc R U . . .
C15 C 0.73563(9) 0.18345(9) 0.26965(6) 0.01391(16) Uani 1 1 d . . . . .
H15 H 0.703927 0.087826 0.244201 0.017 Uiso 1 1 calc R U . . .
C16 C 0.70664(8) 0.61651(8) 0.35713(6) 0.01010(14) Uani 1 1 d . . . . .
C17 C 0.74003(9) 0.78774(9) 0.27275(6) 0.01328(15) Uani 1 1 d . . . . .
H17 H 0.718644 0.874528 0.309836 0.016 Uiso 1 1 calc R U . . .
C18 C 0.71628(10) 0.78398(10) 0.17473(7) 0.01739(17) Uani 1 1 d . . . . .
H18A H 0.736284 0.699002 0.137692 0.026 Uiso 1 1 calc R U . . .
H18B H 0.771941 0.856054 0.160626 0.026 Uiso 1 1 calc R U . . .
H18C H 0.625412 0.794478 0.163112 0.026 Uiso 1 1 calc R U . . .
C19 C 0.88474(10) 0.77921(11) 0.28755(8) 0.0213(2) Uani 1 1 d . . . . .
H19A H 0.902601 0.771226 0.347939 0.032 Uiso 1 1 calc R U . . .
H19B H 0.934453 0.859332 0.279578 0.032 Uiso 1 1 calc R U . . .
H19C H 0.909757 0.701629 0.244593 0.032 Uiso 1 1 calc R U . . .
C20 C 0.76000(10) 0.80377(9) 0.48331(6) 0.01506(16) Uani 1 1 d . . . . .
H20 H 0.738209 0.857657 0.441532 0.018 Uiso 1 1 calc R U . . .
C21 C 0.89368(12) 0.85464(11) 0.52992(8) 0.0262(2) Uani 1 1 d . . . . .
H21A H 0.913838 0.800248 0.570083 0.039 Uiso 1 1 calc R U . . .
H21B H 0.894030 0.946754 0.564051 0.039 Uiso 1 1 calc R U . . .
H21C H 0.958825 0.849528 0.485475 0.039 Uiso 1 1 calc R U . . .
C22 C 0.65976(11) 0.80962(10) 0.55324(7) 0.02010(19) Uani 1 1 d . . . . .
H22A H 0.574523 0.772718 0.524047 0.030 Uiso 1 1 calc R U . . .
H22B H 0.656754 0.901812 0.586165 0.030 Uiso 1 1 calc R U . . .
H22C H 0.683665 0.758077 0.594396 0.030 Uiso 1 1 calc R U . . .
C23 C 0.34013(8) 0.82578(8) 0.24692(6) 0.01019(14) Uani 1 1 d . . . . .
C24 C 0.45835(9) 0.88304(8) 0.29538(6) 0.01179(15) Uani 1 1 d . . . . .
H24 H 0.527264 0.931169 0.274316 0.014 Uiso 1 1 calc R U . . .
C25 C 0.45738(10) 0.85714(9) 0.37993(6) 0.01435(16) Uani 1 1 d . . . . .
H25 H 0.524486 0.885559 0.425558 0.017 Uiso 1 1 calc R U . . .
C26 C 0.33948(10) 0.78185(9) 0.38456(6) 0.01510(16) Uani 1 1 d . . . . .
H26 H 0.312604 0.750440 0.433935 0.018 Uiso 1 1 calc R U . . .
C27 C 0.26735(9) 0.76096(9) 0.30209(6) 0.01283(15) Uani 1 1 d . . . . .
H27 H 0.184446 0.711858 0.286665 0.015 Uiso 1 1 calc R U . . .
C28 C 0.30679(8) 0.82152(8) 0.15049(6) 0.00969(14) Uani 1 1 d . . . . .
C29 C 0.16098(8) 0.84155(9) 0.13974(6) 0.01110(14) Uani 1 1 d . . . . .
H29 H 0.106448 0.765563 0.152918 0.013 Uiso 1 1 calc R U . . .
C30 C 0.12212(9) 0.85086(9) 0.04558(6) 0.01392(16) Uani 1 1 d . . . . .
H30A H 0.140141 0.769646 0.001593 0.017 Uiso 1 1 calc R U . . .
H30B H 0.028181 0.857853 0.040709 0.017 Uiso 1 1 calc R U . . .
C31 C 0.19789(9) 0.97212(9) 0.02542(6) 0.01367(16) Uani 1 1 d . . . . .
H31 H 0.172570 0.976532 -0.036072 0.016 Uiso 1 1 calc R U . . .
C32 C 0.34280(9) 0.95826(9) 0.03271(6) 0.01355(15) Uani 1 1 d . . . . .
H32A H 0.393212 1.037527 0.022310 0.016 Uiso 1 1 calc R U . . .
H32B H 0.362485 0.880098 -0.013421 0.016 Uiso 1 1 calc R U . . .
C33 C 0.38302(8) 0.94262(9) 0.12557(6) 0.01090(14) Uani 1 1 d . . . . .
H33 H 0.477811 0.934417 0.128845 0.013 Uiso 1 1 calc R U . . .
C34 C 0.13286(9) 0.97101(9) 0.20513(6) 0.01260(15) Uani 1 1 d . . . . .
H34A H 0.039479 0.980533 0.200022 0.015 Uiso 1 1 calc R U . . .
H34B H 0.154836 0.967500 0.266658 0.015 Uiso 1 1 calc R U . . .
C35 C 0.17030(9) 1.09912(9) 0.09237(6) 0.01475(16) Uani 1 1 d . . . . .
H35A H 0.219045 1.176936 0.078832 0.018 Uiso 1 1 calc R U . . .
H35B H 0.076870 1.109057 0.088814 0.018 Uiso 1 1 calc R U . . .
C36 C 0.35603(9) 1.07320(9) 0.19117(6) 0.01273(15) Uani 1 1 d . . . . .
H36A H 0.382708 1.071927 0.252426 0.015 Uiso 1 1 calc R U . . .
H36B H 0.407450 1.148849 0.176762 0.015 Uiso 1 1 calc R U . . .
C37 C 0.21173(9) 1.09054(9) 0.18562(6) 0.01302(15) Uani 1 1 d . . . . .
H37 H 0.195045 1.173061 0.230182 0.016 Uiso 1 1 calc R U . . .
C38 C 0.34176(9) 0.67601(9) 0.09744(6) 0.01214(15) Uani 1 1 d . . . . .
C39 C 0.40551(11) 0.66732(10) 0.00910(6) 0.01874(19) Uani 1 1 d . . . . .
H39A H 0.480585 0.734556 0.018015 0.028 Uiso 1 1 calc R U . . .
H39B H 0.343060 0.682565 -0.034556 0.028 Uiso 1 1 calc R U . . .
H39C H 0.433626 0.579298 -0.012625 0.028 Uiso 1 1 calc R U . . .
C40 C 0.22226(10) 0.57202(9) 0.07901(7) 0.01873(19) Uani 1 1 d . . . . .
H40A H 0.249075 0.484101 0.054347 0.028 Uiso 1 1 calc R U . . .
H40B H 0.161461 0.592294 0.036392 0.028 Uiso 1 1 calc R U . . .
H40C H 0.180128 0.573422 0.134535 0.028 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'
O O 0.0106 0.0060 '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
O1 Ti1 N1 103.66(3) . . ?
O1 Ti1 C2 82.44(3) . . ?
N1 Ti1 C2 92.23(3) . . ?
O1 Ti1 C25 121.06(3) . . ?
N1 Ti1 C25 85.33(3) . . ?
C2 Ti1 C25 156.30(3) . . ?
O1 Ti1 C26 123.85(3) . . ?
N1 Ti1 C26 114.93(3) . . ?
C2 Ti1 C26 131.94(3) . . ?
C25 Ti1 C26 34.04(3) . . ?
O1 Ti1 C3 84.84(3) . . ?
N1 Ti1 C3 125.14(3) . . ?
C2 Ti1 C3 34.35(3) . . ?
C25 Ti1 C3 136.14(4) . . ?
C26 Ti1 C3 102.66(4) . . ?
O1 Ti1 C24 87.24(3) . . ?
N1 Ti1 C24 88.10(3) . . ?
C2 Ti1 C24 169.46(3) . . ?
C25 Ti1 C24 34.21(3) . . ?
C26 Ti1 C24 56.59(3) . . ?
C3 Ti1 C24 146.76(3) . . ?
O1 Ti1 C27 90.78(3) . . ?
N1 Ti1 C27 141.28(3) . . ?
C2 Ti1 C27 125.56(3) . . ?
C25 Ti1 C27 56.86(3) . . ?
C26 Ti1 C27 34.49(3) . . ?
C3 Ti1 C27 91.38(3) . . ?
C24 Ti1 C27 56.46(3) . . ?
O1 Ti1 C5 137.82(3) . . ?
N1 Ti1 C5 88.68(3) . . ?
C2 Ti1 C5 56.56(3) . . ?
C25 Ti1 C5 99.78(3) . . ?
C26 Ti1 C5 83.88(3) . . ?
C3 Ti1 C5 56.24(3) . . ?
C24 Ti1 C5 133.98(3) . . ?
C27 Ti1 C5 104.48(3) . . ?
O1 Ti1 C1 112.76(3) . . ?
N1 Ti1 C1 70.69(3) . . ?
C2 Ti1 C1 34.11(3) . . ?
C25 Ti1 C1 124.81(3) . . ?
C26 Ti1 C1 117.53(3) . . ?
C3 Ti1 C1 56.62(3) . . ?
C24 Ti1 C1 153.38(3) . . ?
C27 Ti1 C1 135.96(3) . . ?
C5 Ti1 C1 34.05(3) . . ?
O1 Ti1 C23 69.09(3) . . ?
N1 Ti1 C23 119.71(3) . . ?
C2 Ti1 C23 140.81(3) . . ?
C25 Ti1 C23 56.91(3) . . ?
C26 Ti1 C23 56.92(3) . . ?
C3 Ti1 C23 113.96(3) . . ?
C24 Ti1 C23 34.04(3) . . ?
C27 Ti1 C23 34.01(3) . . ?
C5 Ti1 C23 137.91(3) . . ?
C1 Ti1 C23 169.21(3) . . ?
O1 Ti1 C4 116.59(3) . . ?
N1 Ti1 C4 121.95(3) . . ?
C2 Ti1 C4 56.52(3) . . ?
C25 Ti1 C4 105.32(4) . . ?
C26 Ti1 C4 75.42(3) . . ?
C3 Ti1 C4 33.80(4) . . ?
C24 Ti1 C4 131.35(3) . . ?
C27 Ti1 C4 80.11(3) . . ?
C5 Ti1 C4 33.64(3) . . ?
C1 Ti1 C4 56.30(3) . . ?
C23 Ti1 C4 113.05(3) . . ?
C38 O1 Ti1 135.11(6) . . ?
C16 N1 C17 117.41(7) . . ?
C16 N1 Ti1 115.45(6) . . ?
C17 N1 Ti1 124.85(6) . . ?
C16 N2 C20 122.99(8) . . ?
C2 C1 C5 107.06(8) . . ?
C2 C1 C6 130.78(8) . . ?
C5 C1 C6 121.57(8) . . ?
C2 C1 Ti1 71.13(5) . . ?
C5 C1 Ti1 72.89(5) . . ?
C6 C1 Ti1 114.53(5) . . ?
C3 C2 C1 108.38(8) . . ?
C3 C2 Ti1 73.47(5) . . ?
C1 C2 Ti1 74.76(5) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Ti1 C2 H2 117.9 . . ?
C4 C3 C2 108.24(8) . . ?
C4 C3 Ti1 74.74(5) . . ?
C2 C3 Ti1 72.18(5) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Ti1 C3 H3 119.1 . . ?
C3 C4 C5 107.74(8) . . ?
C3 C4 Ti1 71.46(5) . . ?
C5 C4 Ti1 72.63(5) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Ti1 C4 H4 121.5 . . ?
C4 C5 C1 108.53(8) . . ?
C4 C5 Ti1 73.73(5) . . ?
C1 C5 Ti1 73.05(5) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Ti1 C5 H5 119.3 . . ?
C1 C6 C16 98.88(6) . . ?
C1 C6 C11 113.82(7) . . ?
C16 C6 C11 112.21(7) . . ?
C1 C6 C7 109.98(7) . . ?
C16 C6 C7 114.81(7) . . ?
C11 C6 C7 107.18(7) . . ?
C8 C7 C12 108.26(7) . . ?
C8 C7 C6 112.37(7) . . ?
C12 C7 C6 108.56(7) . . ?
C8 C7 H7 109.2 . . ?
C12 C7 H7 109.2 . . ?
C6 C7 H7 109.2 . . ?
C9 C8 C7 109.65(7) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C13 109.54(8) . . ?
C8 C9 C10 108.42(7) . . ?
C13 C9 C10 110.17(8) . . ?
C8 C9 H9 109.6 . . ?
C13 C9 H9 109.6 . . ?
C10 C9 H9 109.6 . . ?
C9 C10 C11 110.60(8) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C14 C11 C10 107.45(7) . . ?
C14 C11 C6 110.79(7) . . ?
C10 C11 C6 109.72(7) . . ?
C14 C11 H11 109.6 . . ?
C10 C11 H11 109.6 . . ?
C6 C11 H11 109.6 . . ?
C15 C12 C7 110.04(8) . . ?
C15 C12 H12A 109.7 . . ?
C7 C12 H12A 109.7 . . ?
C15 C12 H12B 109.7 . . ?
C7 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C15 C13 C9 109.07(7) . . ?
C15 C13 H13A 109.9 . . ?
C9 C13 H13A 109.9 . . ?
C15 C13 H13B 109.9 . . ?
C9 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C11 110.36(7) . . ?
C15 C14 H14A 109.6 . . ?
C11 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C13 C15 C14 108.49(8) . . ?
C13 C15 C12 110.26(8) . . ?
C14 C15 C12 109.43(7) . . ?
C13 C15 H15 109.5 . . ?
C14 C15 H15 109.5 . . ?
C12 C15 H15 109.5 . . ?
N2 C16 N1 130.80(8) . . ?
N2 C16 C6 118.11(8) . . ?
N1 C16 C6 110.75(7) . . ?
N1 C17 C18 109.96(8) . . ?
N1 C17 C19 113.82(7) . . ?
C18 C17 C19 106.78(8) . . ?
N1 C17 H17 108.7 . . ?
C18 C17 H17 108.7 . . ?
C19 C17 H17 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C22 106.89(8) . . ?
N2 C20 C21 109.23(8) . . ?
C22 C20 C21 108.99(9) . . ?
N2 C20 H20 110.5 . . ?
C22 C20 H20 110.5 . . ?
C21 C20 H20 110.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 106.67(8) . . ?
C27 C23 C28 127.16(8) . . ?
C24 C23 C28 125.79(8) . . ?
C27 C23 Ti1 71.70(5) . . ?
C24 C23 Ti1 71.52(5) . . ?
C28 C23 Ti1 116.43(5) . . ?
C25 C24 C23 109.14(8) . . ?
C25 C24 Ti1 72.79(5) . . ?
C23 C24 Ti1 74.44(5) . . ?
C25 C24 H24 125.4 . . ?
C23 C24 H24 125.4 . . ?
Ti1 C24 H24 119.1 . . ?
C26 C25 C24 107.80(8) . . ?
C26 C25 Ti1 73.03(5) . . ?
C24 C25 Ti1 73.00(5) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Ti1 C25 H25 119.7 . . ?
C25 C26 C27 107.87(8) . . ?
C25 C26 Ti1 72.93(5) . . ?
C27 C26 Ti1 72.96(5) . . ?
C25 C26 H26 126.1 . . ?
C27 C26 H26 126.1 . . ?
Ti1 C26 H26 119.9 . . ?
C23 C27 C26 108.50(8) . . ?
C23 C27 Ti1 74.29(5) . . ?
C26 C27 Ti1 72.55(5) . . ?
C23 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
Ti1 C27 H27 119.2 . . ?
C23 C28 C29 109.03(7) . . ?
C23 C28 C33 109.87(7) . . ?
C29 C28 C33 104.88(7) . . ?
C23 C28 C38 102.87(6) . . ?
C29 C28 C38 114.09(7) . . ?
C33 C28 C38 116.01(7) . . ?
C30 C29 C34 107.33(7) . . ?
C30 C29 C28 112.35(7) . . ?
C34 C29 C28 110.08(7) . . ?
C30 C29 H29 109.0 . . ?
C34 C29 H29 109.0 . . ?
C28 C29 H29 109.0 . . ?
C31 C30 C29 110.38(7) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C35 C31 C32 109.04(8) . . ?
C35 C31 C30 110.38(8) . . ?
C32 C31 C30 108.49(7) . . ?
C35 C31 H31 109.6 . . ?
C32 C31 H31 109.6 . . ?
C30 C31 H31 109.6 . . ?
C31 C32 C33 110.74(7) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C36 104.86(7) . . ?
C32 C33 C28 114.11(7) . . ?
C36 C33 C28 109.98(7) . . ?
C32 C33 H33 109.2 . . ?
C36 C33 H33 109.2 . . ?
C28 C33 H33 109.2 . . ?
C37 C34 C29 110.75(7) . . ?
C37 C34 H34A 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C37 C34 H34B 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C37 C35 C31 108.51(7) . . ?
C37 C35 H35A 110.0 . . ?
C31 C35 H35A 110.0 . . ?
C37 C35 H35B 110.0 . . ?
C31 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C37 C36 C33 110.44(7) . . ?
C37 C36 H36A 109.6 . . ?
C33 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C33 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C35 C37 C34 108.67(8) . . ?
C35 C37 C36 110.24(8) . . ?
C34 C37 C36 109.16(7) . . ?
C35 C37 H37 109.6 . . ?
C34 C37 H37 109.6 . . ?
C36 C37 H37 109.6 . . ?
O1 C38 C39 104.96(7) . . ?
O1 C38 C40 107.11(7) . . ?
C39 C38 C40 107.27(8) . . ?
O1 C38 C28 108.58(6) . . ?
C39 C38 C28 116.38(7) . . ?
C40 C38 C28 111.95(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 O1 1.8689(7) . ?
Ti1 N1 2.0528(8) . ?
Ti1 C2 2.3842(9) . ?
Ti1 C25 2.3987(9) . ?
Ti1 C26 2.4000(9) . ?
Ti1 C3 2.4009(9) . ?
Ti1 C24 2.4013(9) . ?
Ti1 C27 2.4055(9) . ?
Ti1 C5 2.4289(9) . ?
Ti1 C1 2.4310(8) . ?
Ti1 C23 2.4391(8) . ?
Ti1 C4 2.4431(10) . ?
O1 C38 1.4229(11) . ?
N1 C16 1.4236(11) . ?
N1 C17 1.4872(12) . ?
N2 C16 1.2784(11) . ?
N2 C20 1.4628(12) . ?
C1 C2 1.4131(12) . ?
C1 C5 1.4230(12) . ?
C1 C6 1.5133(12) . ?
C2 C3 1.4129(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.4087(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.4099(13) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C16 1.5474(12) . ?
C6 C11 1.5530(12) . ?
C6 C7 1.5578(12) . ?
C7 C8 1.5390(13) . ?
C7 C12 1.5428(12) . ?
C7 H7 1.0000 . ?
C8 C9 1.5347(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.5354(14) . ?
C9 C10 1.5367(14) . ?
C9 H9 1.0000 . ?
C10 C11 1.5449(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.5399(13) . ?
C11 H11 1.0000 . ?
C12 C15 1.5370(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.5306(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5324(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C17 C18 1.5304(14) . ?
C17 C19 1.5318(13) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.5266(15) . ?
C20 C21 1.5295(14) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C27 1.4171(13) . ?
C23 C24 1.4174(12) . ?
C23 C28 1.5211(12) . ?
C24 C25 1.4119(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.4048(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.4246(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.5630(12) . ?
C28 C33 1.5696(12) . ?
C28 C38 1.6284(12) . ?
C29 C30 1.5402(13) . ?
C29 C34 1.5421(12) . ?
C29 H29 1.0000 . ?
C30 C31 1.5356(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.5327(13) . ?
C31 C32 1.5335(13) . ?
C31 H31 1.0000 . ?
C32 C33 1.5476(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C36 1.5486(12) . ?
C33 H33 1.0000 . ?
C34 C37 1.5307(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.5308(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.5338(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C38 C39 1.5333(14) . ?
C38 C40 1.5383(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N1 Ti1 O1 C38 -141.64(8) . . . . ?
C2 Ti1 O1 C38 127.89(8) . . . . ?
C25 Ti1 O1 C38 -48.85(9) . . . . ?
C26 Ti1 O1 C38 -8.38(10) . . . . ?
C3 Ti1 O1 C38 93.41(8) . . . . ?
C24 Ti1 O1 C38 -54.27(8) . . . . ?
C27 Ti1 O1 C38 2.09(8) . . . . ?
C5 Ti1 O1 C38 114.90(8) . . . . ?
C1 Ti1 O1 C38 143.85(8) . . . . ?
C23 Ti1 O1 C38 -24.69(8) . . . . ?
C4 Ti1 O1 C38 81.42(8) . . . . ?
C5 C1 C2 C3 -1.82(10) . . . . ?
C6 C1 C2 C3 -172.88(8) . . . . ?
Ti1 C1 C2 C3 -66.35(6) . . . . ?
C5 C1 C2 Ti1 64.53(6) . . . . ?
C6 C1 C2 Ti1 -106.53(9) . . . . ?
C1 C2 C3 C4 0.59(10) . . . . ?
Ti1 C2 C3 C4 -66.61(7) . . . . ?
C1 C2 C3 Ti1 67.20(6) . . . . ?
C2 C3 C4 C5 0.89(11) . . . . ?
Ti1 C3 C4 C5 -64.03(7) . . . . ?
C2 C3 C4 Ti1 64.92(6) . . . . ?
C3 C4 C5 C1 -2.03(10) . . . . ?
Ti1 C4 C5 C1 -65.29(6) . . . . ?
C3 C4 C5 Ti1 63.26(7) . . . . ?
C2 C1 C5 C4 2.37(10) . . . . ?
C6 C1 C5 C4 174.44(8) . . . . ?
Ti1 C1 C5 C4 65.73(6) . . . . ?
C2 C1 C5 Ti1 -63.36(6) . . . . ?
C6 C1 C5 Ti1 108.71(8) . . . . ?
C2 C1 C6 C16 111.20(10) . . . . ?
C5 C1 C6 C16 -58.76(10) . . . . ?
Ti1 C1 C6 C16 25.55(7) . . . . ?
C2 C1 C6 C11 -7.95(13) . . . . ?
C5 C1 C6 C11 -177.91(8) . . . . ?
Ti1 C1 C6 C11 -93.60(7) . . . . ?
C2 C1 C6 C7 -128.23(9) . . . . ?
C5 C1 C6 C7 61.81(10) . . . . ?
Ti1 C1 C6 C7 146.13(5) . . . . ?
C1 C6 C7 C8 -177.83(7) . . . . ?
C16 C6 C7 C8 -67.40(9) . . . . ?
C11 C6 C7 C8 57.96(9) . . . . ?
C1 C6 C7 C12 62.46(9) . . . . ?
C16 C6 C7 C12 172.89(7) . . . . ?
C11 C6 C7 C12 -61.75(9) . . . . ?
C12 C7 C8 C9 60.65(10) . . . . ?
C6 C7 C8 C9 -59.24(9) . . . . ?
C7 C8 C9 C13 -61.58(10) . . . . ?
C7 C8 C9 C10 58.69(10) . . . . ?
C8 C9 C10 C11 -61.13(10) . . . . ?
C13 C9 C10 C11 58.74(10) . . . . ?
C9 C10 C11 C14 -58.48(10) . . . . ?
C9 C10 C11 C6 62.05(10) . . . . ?
C1 C6 C11 C14 -61.51(9) . . . . ?
C16 C6 C11 C14 -172.76(7) . . . . ?
C7 C6 C11 C14 60.33(9) . . . . ?
C1 C6 C11 C10 -179.99(7) . . . . ?
C16 C6 C11 C10 68.76(9) . . . . ?
C7 C6 C11 C10 -58.15(9) . . . . ?
C8 C7 C12 C15 -59.44(9) . . . . ?
C6 C7 C12 C15 62.80(9) . . . . ?
C8 C9 C13 C15 59.96(10) . . . . ?
C10 C9 C13 C15 -59.23(10) . . . . ?
C10 C11 C14 C15 61.06(10) . . . . ?
C6 C11 C14 C15 -58.80(9) . . . . ?
C9 C13 C15 C14 60.88(10) . . . . ?
C9 C13 C15 C12 -58.95(10) . . . . ?
C11 C14 C15 C13 -63.10(9) . . . . ?
C11 C14 C15 C12 57.24(10) . . . . ?
C7 C12 C15 C13 59.40(9) . . . . ?
C7 C12 C15 C14 -59.86(9) . . . . ?
C20 N2 C16 N1 7.97(15) . . . . ?
C20 N2 C16 C6 -164.59(8) . . . . ?
C17 N1 C16 N2 53.89(13) . . . . ?
Ti1 N1 C16 N2 -109.81(10) . . . . ?
C17 N1 C16 C6 -133.12(8) . . . . ?
Ti1 N1 C16 C6 63.18(8) . . . . ?
C1 C6 C16 N2 121.18(8) . . . . ?
C11 C6 C16 N2 -118.48(9) . . . . ?
C7 C6 C16 N2 4.23(11) . . . . ?
C1 C6 C16 N1 -52.81(8) . . . . ?
C11 C6 C16 N1 67.54(9) . . . . ?
C7 C6 C16 N1 -169.76(7) . . . . ?
C16 N1 C17 C18 143.84(8) . . . . ?
Ti1 N1 C17 C18 -54.15(10) . . . . ?
C16 N1 C17 C19 24.10(11) . . . . ?
Ti1 N1 C17 C19 -173.89(7) . . . . ?
C16 N2 C20 C22 105.12(10) . . . . ?
C16 N2 C20 C21 -137.10(10) . . . . ?
C27 C23 C24 C25 -1.52(10) . . . . ?
C28 C23 C24 C25 -174.78(8) . . . . ?
Ti1 C23 C24 C25 -65.05(6) . . . . ?
C27 C23 C24 Ti1 63.53(6) . . . . ?
C28 C23 C24 Ti1 -109.73(8) . . . . ?
C23 C24 C25 C26 0.87(10) . . . . ?
Ti1 C24 C25 C26 -65.25(6) . . . . ?
C23 C24 C25 Ti1 66.12(6) . . . . ?
C24 C25 C26 C27 0.13(10) . . . . ?
Ti1 C25 C26 C27 -65.10(6) . . . . ?
C24 C25 C26 Ti1 65.22(6) . . . . ?
C24 C23 C27 C26 1.59(10) . . . . ?
C28 C23 C27 C26 174.73(8) . . . . ?
Ti1 C23 C27 C26 65.00(6) . . . . ?
C24 C23 C27 Ti1 -63.42(6) . . . . ?
C28 C23 C27 Ti1 109.72(8) . . . . ?
C25 C26 C27 C23 -1.08(10) . . . . ?
Ti1 C26 C27 C23 -66.15(6) . . . . ?
C25 C26 C27 Ti1 65.07(6) . . . . ?
C27 C23 C28 C29 45.45(11) . . . . ?
C24 C23 C28 C29 -142.66(8) . . . . ?
Ti1 C23 C28 C29 131.81(6) . . . . ?
C27 C23 C28 C33 159.88(8) . . . . ?
C24 C23 C28 C33 -28.23(11) . . . . ?
Ti1 C23 C28 C33 -113.76(6) . . . . ?
C27 C23 C28 C38 -76.00(10) . . . . ?
C24 C23 C28 C38 95.89(9) . . . . ?
Ti1 C23 C28 C38 10.36(8) . . . . ?
C23 C28 C29 C30 174.94(7) . . . . ?
C33 C28 C29 C30 57.31(9) . . . . ?
C38 C28 C29 C30 -70.71(9) . . . . ?
C23 C28 C29 C34 55.40(9) . . . . ?
C33 C28 C29 C34 -62.23(9) . . . . ?
C38 C28 C29 C34 169.75(7) . . . . ?
C34 C29 C30 C31 58.39(9) . . . . ?
C28 C29 C30 C31 -62.74(9) . . . . ?
C29 C30 C31 C35 -59.75(9) . . . . ?
C29 C30 C31 C32 59.67(9) . . . . ?
C35 C31 C32 C33 63.41(10) . . . . ?
C30 C31 C32 C33 -56.85(9) . . . . ?
C31 C32 C33 C36 -62.62(9) . . . . ?
C31 C32 C33 C28 57.79(10) . . . . ?
C23 C28 C33 C32 -172.36(7) . . . . ?
C29 C28 C33 C32 -55.31(9) . . . . ?
C38 C28 C33 C32 71.54(9) . . . . ?
C23 C28 C33 C36 -54.87(9) . . . . ?
C29 C28 C33 C36 62.19(8) . . . . ?
C38 C28 C33 C36 -170.96(7) . . . . ?
C30 C29 C34 C37 -60.51(9) . . . . ?
C28 C29 C34 C37 62.05(9) . . . . ?
C32 C31 C35 C37 -59.15(10) . . . . ?
C30 C31 C35 C37 59.94(10) . . . . ?
C32 C33 C36 C37 61.33(9) . . . . ?
C28 C33 C36 C37 -61.77(9) . . . . ?
C31 C35 C37 C34 -60.73(9) . . . . ?
C31 C35 C37 C36 58.86(10) . . . . ?
C29 C34 C37 C35 62.62(9) . . . . ?
C29 C34 C37 C36 -57.63(9) . . . . ?
C33 C36 C37 C35 -61.83(9) . . . . ?
C33 C36 C37 C34 57.46(10) . . . . ?
Ti1 O1 C38 C39 162.78(7) . . . . ?
Ti1 O1 C38 C40 -83.40(9) . . . . ?
Ti1 O1 C38 C28 37.67(11) . . . . ?
C23 C28 C38 O1 -22.76(9) . . . . ?
C29 C28 C38 O1 -140.71(7) . . . . ?
C33 C28 C38 O1 97.20(8) . . . . ?
C23 C28 C38 C39 -140.85(8) . . . . ?
C29 C28 C38 C39 101.21(9) . . . . ?
C33 C28 C38 C39 -20.89(11) . . . . ?
C23 C28 C38 C40 95.28(8) . . . . ?
C29 C28 C38 C40 -22.66(10) . . . . ?
C33 C28 C38 C40 -144.75(8) . . . . ?
