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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/7/71/79/7717912.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_7717912
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(C33H40N2)2 *C6D6'
_chemical_formula_sum            'C72 H80 D6 N4 Ti'
_chemical_formula_weight         1061.38
_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-2019/3
_audit_update_record
;
2024-11-14 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.7480(17)
_cell_angle_beta                 100.9596(16)
_cell_angle_gamma                94.3094(16)
_cell_formula_units_Z            2
_cell_length_a                   10.7094(3)
_cell_length_b                   14.8769(5)
_cell_length_c                   19.1824(6)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.48
_cell_measurement_theta_min      2.98
_cell_volume                     2990.80(16)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78260
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            'brown violet'
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         12165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10699
_reflns_number_total             12165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03261f2.cif
_cod_data_source_block           4b
_cod_database_code               7717912
_shelx_shelxl_version_number     2019/3
_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   0.886
_shelx_estimated_absorpt_t_max   0.977
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 0.24610(2) 0.65573(2) 0.24500(2) 0.01295(7) Uani 1 1 d . . . . .
N1 N 0.18355(11) 0.76425(8) 0.44204(6) 0.0158(2) Uani 1 1 d . . . . .
N2 N 0.19865(10) 0.73391(8) 0.32441(6) 0.0138(2) Uani 1 1 d . . . . .
N3 N 0.23797(11) 0.82009(8) 0.06157(6) 0.0161(2) Uani 1 1 d . . . . .
N4 N 0.25943(10) 0.75878(8) 0.17435(6) 0.0138(2) Uani 1 1 d . . . . .
C1 C 0.39750(12) 0.63823(9) 0.35139(7) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.46115(13) 0.69025(10) 0.30506(7) 0.0172(3) Uani 1 1 d . . . . .
H2 H 0.493391 0.751561 0.312673 0.021 Uiso 1 1 calc R U . . .
C3 C 0.46805(13) 0.63518(11) 0.24607(8) 0.0202(3) Uani 1 1 d . . . . .
H3 H 0.505032 0.652961 0.206635 0.024 Uiso 1 1 calc R U . . .
C4 C 0.41089(14) 0.54945(10) 0.25550(8) 0.0204(3) Uani 1 1 d . . . . .
H4 H 0.402129 0.499185 0.223410 0.025 Uiso 1 1 calc R U . . .
C5 C 0.36865(13) 0.55056(10) 0.32072(8) 0.0176(3) Uani 1 1 d . . . . .
H5 H 0.327859 0.500968 0.340579 0.021 Uiso 1 1 calc R U . . .
C6 C 0.36380(12) 0.67580(9) 0.41875(7) 0.0140(3) Uani 1 1 d . . . . .
C7 C 0.32574(13) 0.59987(9) 0.46667(7) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.21262(13) 0.54587(10) 0.44223(8) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.167788 0.552353 0.395067 0.022 Uiso 1 1 calc R U . . .
C9 C 0.16418(14) 0.48296(10) 0.48528(9) 0.0221(3) Uani 1 1 d . . . . .
H9 H 0.088231 0.446393 0.466735 0.027 Uiso 1 1 calc R U . . .
C10 C 0.22571(15) 0.47295(10) 0.55522(9) 0.0236(3) Uani 1 1 d . . . . .
C11 C 0.33958(15) 0.52531(10) 0.57938(8) 0.0225(3) Uani 1 1 d . . . . .
H11 H 0.384198 0.518802 0.626589 0.027 Uiso 1 1 calc R U . . .
C12 C 0.38922(14) 0.58673(10) 0.53603(8) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.467938 0.620528 0.553842 0.023 Uiso 1 1 calc R U . . .
C13 C 0.17079(18) 0.40876(12) 0.60371(10) 0.0323(4) Uani 1 1 d . . . . .
H13A H 0.082560 0.388649 0.582007 0.048 Uiso 1 1 calc R U . . .
H13B H 0.172371 0.439429 0.649436 0.048 Uiso 1 1 calc R U . . .
H13C H 0.221715 0.356466 0.611240 0.048 Uiso 1 1 calc R U . . .
C14 C 0.48141(13) 0.73822(9) 0.45253(7) 0.0149(3) Uani 1 1 d . . . . .
C15 C 0.59697(13) 0.70034(10) 0.47675(8) 0.0186(3) Uani 1 1 d . . . . .
H15 H 0.598886 0.636603 0.476720 0.022 Uiso 1 1 calc R U . . .
C16 C 0.70854(14) 0.75407(10) 0.50076(8) 0.0216(3) Uani 1 1 d . . . . .
H16 H 0.785390 0.726528 0.517591 0.026 Uiso 1 1 calc R U . . .
C17 C 0.71016(14) 0.84769(11) 0.50068(8) 0.0234(3) Uani 1 1 d . . . . .
C18 C 0.59574(15) 0.88526(11) 0.47521(9) 0.0260(3) Uani 1 1 d . . . . .
H18 H 0.594447 0.949013 0.474107 0.031 Uiso 1 1 calc R U . . .
C19 C 0.48289(14) 0.83153(10) 0.45124(8) 0.0205(3) Uani 1 1 d . . . . .
H19 H 0.406266 0.859081 0.433865 0.025 Uiso 1 1 calc R U . . .
C20 C 0.83273(16) 0.90548(12) 0.52636(11) 0.0340(4) Uani 1 1 d . . . . .
H20A H 0.862721 0.932521 0.485606 0.051 Uiso 1 1 calc R U . . .
H20B H 0.897492 0.868129 0.551516 0.051 Uiso 1 1 calc R U . . .
H20C H 0.817550 0.953325 0.558634 0.051 Uiso 1 1 calc R U . . .
C21 C 0.24261(12) 0.72925(9) 0.39731(7) 0.0136(3) Uani 1 1 d . . . . .
C22 C 0.22812(13) 0.77026(10) 0.51848(7) 0.0173(3) Uani 1 1 d . . . . .
H22 H 0.314181 0.746439 0.531005 0.021 Uiso 1 1 calc R U . . .
C23 C 0.13338(15) 0.71590(11) 0.55522(8) 0.0232(3) Uani 1 1 d . . . . .
H23A H 0.130904 0.651318 0.541498 0.028 Uiso 1 1 calc R U . . .
H23B H 0.046933 0.736289 0.539161 0.028 Uiso 1 1 calc R U . . .
C24 C 0.17068(19) 0.72716(14) 0.63637(9) 0.0360(4) Uani 1 1 d . . . . .
H24A H 0.252063 0.699656 0.653003 0.043 Uiso 1 1 calc R U . . .
H24B H 0.104306 0.695007 0.658360 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1857(2) 0.82696(14) 0.66022(9) 0.0406(5) Uani 1 1 d . . . . .
H25A H 0.101390 0.852174 0.649894 0.049 Uiso 1 1 calc R U . . .
H25B H 0.217571 0.832014 0.712168 0.049 Uiso 1 1 calc R U . . .
C26 C 0.27706(18) 0.88080(13) 0.62285(9) 0.0358(4) Uani 1 1 d . . . . .
H26A H 0.363839 0.860449 0.637626 0.043 Uiso 1 1 calc R U . . .
H26B H 0.279998 0.945370 0.636723 0.043 Uiso 1 1 calc R U . . .
C27 C 0.23594(15) 0.86944(10) 0.54256(8) 0.0236(3) Uani 1 1 d . . . . .
H27A H 0.297790 0.904751 0.519286 0.028 Uiso 1 1 calc R U . . .
H27B H 0.151461 0.893370 0.527563 0.028 Uiso 1 1 calc R U . . .
C28 C 0.09537(13) 0.79652(9) 0.30317(7) 0.0154(3) Uani 1 1 d . . . . .
H28 H 0.082164 0.799160 0.250232 0.018 Uiso 1 1 calc R U . . .
C29 C -0.03523(13) 0.76527(10) 0.32003(8) 0.0178(3) Uani 1 1 d . . . . .
H29A H -0.029418 0.765297 0.372163 0.021 Uiso 1 1 calc R U . . .
H29B H -0.060259 0.702847 0.301349 0.021 Uiso 1 1 calc R U . . .
C30 C -0.13711(14) 0.82752(11) 0.28679(8) 0.0234(3) Uani 1 1 d . . . . .
H30A H -0.147913 0.823665 0.234392 0.028 Uiso 1 1 calc R U . . .
H30B H -0.219765 0.807442 0.299725 0.028 Uiso 1 1 calc R U . . .
C31 C -0.09919(15) 0.92510(11) 0.31251(9) 0.0249(3) Uani 1 1 d . . . . .
H31A H -0.163656 0.964507 0.288451 0.030 Uiso 1 1 calc R U . . .
H31B H -0.096716 0.930131 0.364275 0.030 Uiso 1 1 calc R U . . .
C32 C 0.03138(15) 0.95613(10) 0.29678(8) 0.0217(3) Uani 1 1 d . . . . .
H32A H 0.055783 1.018700 0.315256 0.026 Uiso 1 1 calc R U . . .
H32B H 0.027007 0.955684 0.244754 0.026 Uiso 1 1 calc R U . . .
C33 C 0.13259(14) 0.89436(9) 0.33115(8) 0.0177(3) Uani 1 1 d . . . . .
H33A H 0.140155 0.896987 0.383390 0.021 Uiso 1 1 calc R U . . .
H33B H 0.216395 0.915200 0.320007 0.021 Uiso 1 1 calc R U . . .
C34 C 0.09815(12) 0.61579(9) 0.13751(7) 0.0141(3) Uani 1 1 d . . . . .
C35 C 0.02603(12) 0.63455(9) 0.19013(7) 0.0152(3) Uani 1 1 d . . . . .
H35 H -0.026845 0.683060 0.190028 0.018 Uiso 1 1 calc R U . . .
C36 C 0.04621(13) 0.56909(10) 0.24241(8) 0.0173(3) Uani 1 1 d . . . . .
H36 H 0.010837 0.566274 0.284216 0.021 Uiso 1 1 calc R U . . .
C37 C 0.12813(13) 0.50847(9) 0.22182(8) 0.0177(3) Uani 1 1 d . . . . .
H37 H 0.156916 0.457146 0.247156 0.021 Uiso 1 1 calc R U . . .
C38 C 0.16021(13) 0.53688(9) 0.15719(7) 0.0162(3) Uani 1 1 d . . . . .
H38 H 0.214100 0.508020 0.131397 0.019 Uiso 1 1 calc R U . . .
C39 C 0.10719(12) 0.67624(9) 0.07555(7) 0.0135(3) Uani 1 1 d . . . . .
C40 C 0.16271(13) 0.62762(9) 0.01789(7) 0.0142(3) Uani 1 1 d . . . . .
C41 C 0.29105(13) 0.60896(9) 0.03488(8) 0.0170(3) Uani 1 1 d . . . . .
H41 H 0.337948 0.622848 0.081468 0.020 Uiso 1 1 calc R U . . .
C42 C 0.35118(14) 0.57063(10) -0.01490(8) 0.0204(3) Uani 1 1 d . . . . .
H42 H 0.438273 0.558612 -0.001722 0.024 Uiso 1 1 calc R U . . .
C43 C 0.28621(15) 0.54953(10) -0.08366(8) 0.0222(3) Uani 1 1 d . . . . .
C44 C 0.15929(14) 0.56896(10) -0.10100(8) 0.0207(3) Uani 1 1 d . . . . .
H44 H 0.113050 0.555829 -0.147844 0.025 Uiso 1 1 calc R U . . .
C45 C 0.09833(13) 0.60726(9) -0.05121(8) 0.0169(3) Uani 1 1 d . . . . .
H45 H 0.011430 0.619674 -0.064676 0.020 Uiso 1 1 calc R U . . .
C46 C 0.35065(18) 0.50597(14) -0.13747(10) 0.0361(4) Uani 1 1 d . . . . .
H46A H 0.442140 0.524654 -0.126999 0.054 Uiso 1 1 calc R U . . .
H46B H 0.313475 0.524769 -0.185215 0.054 Uiso 1 1 calc R U . . .
H46C H 0.338142 0.440226 -0.135092 0.054 Uiso 1 1 calc R U . . .
C47 C -0.02813(13) 0.70702(9) 0.05177(7) 0.0145(3) Uani 1 1 d . . . . .
C48 C -0.12905(13) 0.64505(10) 0.02133(7) 0.0171(3) Uani 1 1 d . . . . .
H48 H -0.112654 0.584645 0.011916 0.021 Uiso 1 1 calc R U . . .
C49 C -0.25303(14) 0.67080(10) 0.00471(8) 0.0211(3) Uani 1 1 d . . . . .
H49 H -0.319832 0.627935 -0.016938 0.025 Uiso 1 1 calc R U . . .
C50 C -0.28142(14) 0.75823(11) 0.01915(9) 0.0240(3) Uani 1 1 d . . . . .
C51 C -0.18186(14) 0.81829(10) 0.05267(9) 0.0228(3) Uani 1 1 d . . . . .
H51 H -0.199183 0.877620 0.064731 0.027 Uiso 1 1 calc R U . . .
C52 C -0.05746(14) 0.79329(10) 0.06889(8) 0.0185(3) Uani 1 1 d . . . . .
H52 H 0.008685 0.835677 0.092030 0.022 Uiso 1 1 calc R U . . .
C53 C -0.41507(16) 0.78686(13) -0.00052(11) 0.0353(4) Uani 1 1 d . . . . .
H53A H -0.444911 0.779053 -0.051949 0.053 Uiso 1 1 calc R U . . .
H53B H -0.415875 0.850408 0.013371 0.053 Uiso 1 1 calc R U . . .
H53C H -0.471502 0.749764 0.024205 0.053 Uiso 1 1 calc R U . . .
C54 C 0.20542(12) 0.75846(9) 0.10228(7) 0.0137(3) Uani 1 1 d . . . . .
C55 C 0.17670(13) 0.82832(9) -0.01253(7) 0.0156(3) Uani 1 1 d . . . . .
H55 H 0.103015 0.781845 -0.024990 0.019 Uiso 1 1 calc R U . . .
C56 C 0.27338(14) 0.81467(10) -0.06043(8) 0.0196(3) Uani 1 1 d . . . . .
H56A H 0.347996 0.859010 -0.046471 0.024 Uiso 1 1 calc R U . . .
H56B H 0.303603 0.753503 -0.053986 0.024 Uiso 1 1 calc R U . . .
C57 C 0.21438(16) 0.82601(12) -0.13830(8) 0.0261(3) Uani 1 1 d . . . . .
H57A H 0.145757 0.777470 -0.153569 0.031 Uiso 1 1 calc R U . . .
H57B H 0.280260 0.820102 -0.167592 0.031 Uiso 1 1 calc R U . . .
C58 C 0.15924(17) 0.91752(12) -0.15076(9) 0.0285(4) Uani 1 1 d . . . . .
H58A H 0.229625 0.965831 -0.142581 0.034 Uiso 1 1 calc R U . . .
H58B H 0.114223 0.919970 -0.200721 0.034 Uiso 1 1 calc R U . . .
C59 C 0.06671(15) 0.93372(10) -0.10139(8) 0.0227(3) Uani 1 1 d . . . . .
H59A H -0.009404 0.890403 -0.113946 0.027 Uiso 1 1 calc R U . . .
H59B H 0.038274 0.995386 -0.107792 0.027 Uiso 1 1 calc R U . . .
C60 C 0.12931(14) 0.92270(10) -0.02356(8) 0.0195(3) Uani 1 1 d . . . . .
H60A H 0.066740 0.932140 0.007240 0.023 Uiso 1 1 calc R U . . .
H60B H 0.201976 0.968694 -0.009930 0.023 Uiso 1 1 calc R U . . .
C61 C 0.34177(13) 0.84255(10) 0.20176(7) 0.0168(3) Uani 1 1 d . . . . .
H61 H 0.361634 0.837715 0.254600 0.020 Uiso 1 1 calc R U . . .
C62 C 0.47131(14) 0.85199(11) 0.17824(8) 0.0223(3) Uani 1 1 d . . . . .
H62A H 0.514807 0.795848 0.188236 0.027 Uiso 1 1 calc R U . . .
H62B H 0.457918 0.861265 0.126415 0.027 Uiso 1 1 calc R U . . .
C63 C 0.55524(16) 0.93174(12) 0.21755(9) 0.0312(4) Uani 1 1 d . . . . .
H63A H 0.574198 0.919887 0.269001 0.037 Uiso 1 1 calc R U . . .
H63B H 0.637152 0.937790 0.200629 0.037 Uiso 1 1 calc R U . . .
C64 C 0.49105(17) 1.01919(12) 0.20605(10) 0.0324(4) Uani 1 1 d . . . . .
H64A H 0.480126 1.034596 0.155315 0.039 Uiso 1 1 calc R U . . .
H64B H 0.545714 1.068514 0.234358 0.039 Uiso 1 1 calc R U . . .
C65 C 0.36111(17) 1.01050(11) 0.22801(9) 0.0287(4) Uani 1 1 d . . . . .
H65A H 0.318738 1.067082 0.217950 0.034 Uiso 1 1 calc R U . . .
H65B H 0.372651 1.000666 0.279705 0.034 Uiso 1 1 calc R U . . .
C66 C 0.27669(14) 0.93130(10) 0.18736(8) 0.0200(3) Uani 1 1 d . . . . .
H66A H 0.261428 0.942597 0.135807 0.024 Uiso 1 1 calc R U . . .
H66B H 0.193149 0.926096 0.202524 0.024 Uiso 1 1 calc R U . . .
C67 C 0.2308(3) 0.24342(18) 0.30342(12) 0.0577(6) Uani 1 1 d . . . . .
D67 D 0.188196 0.228973 0.341437 0.069 Uiso 1 1 calc R U . . .
C68 C 0.1617(2) 0.24894(16) 0.23526(12) 0.0523(6) Uani 1 1 d . . . . .
D68 D 0.071462 0.237937 0.226513 0.063 Uiso 1 1 calc R U . . .
C69 C 0.2222(2) 0.27010(14) 0.18039(12) 0.0494(5) Uani 1 1 d . . . . .
D69 D 0.174210 0.273050 0.133542 0.059 Uiso 1 1 calc R U . . .
C70 C 0.3522(3) 0.28707(15) 0.19295(13) 0.0534(6) Uani 1 1 d . . . . .
D70 D 0.394212 0.302732 0.154931 0.064 Uiso 1 1 calc R U . . .
C71 C 0.4227(3) 0.28133(18) 0.26159(14) 0.0601(6) Uani 1 1 d . . . . .
D71 D 0.512847 0.292960 0.270410 0.072 Uiso 1 1 calc R U . . .
C72 C 0.3616(3) 0.25889(18) 0.31616(12) 0.0585(6) Uani 1 1 d . . . . .
D72 D 0.409447 0.253982 0.362842 0.070 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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
N2 Ti1 N4 96.56(5) . . ?
N2 Ti1 C1 71.87(5) . . ?
N4 Ti1 C1 124.51(5) . . ?
N2 Ti1 C2 85.15(5) . . ?
N4 Ti1 C2 91.94(5) . . ?
C1 Ti1 C2 34.70(5) . . ?
N2 Ti1 C35 89.71(5) . . ?
N4 Ti1 C35 86.31(5) . . ?
C1 Ti1 C35 144.84(5) . . ?
C2 Ti1 C35 174.35(5) . . ?
N2 Ti1 C34 121.93(5) . . ?
N4 Ti1 C34 72.07(5) . . ?
C1 Ti1 C34 159.27(5) . . ?
C2 Ti1 C34 149.21(5) . . ?
C35 Ti1 C34 34.59(5) . . ?
N2 Ti1 C36 86.63(5) . . ?
N4 Ti1 C36 120.40(5) . . ?
C1 Ti1 C36 113.01(5) . . ?
C2 Ti1 C36 147.34(5) . . ?
C35 Ti1 C36 34.10(5) . . ?
C34 Ti1 C36 57.08(5) . . ?
N2 Ti1 C3 119.17(5) . . ?
N4 Ti1 C3 87.96(5) . . ?
C1 Ti1 C3 56.96(5) . . ?
C2 Ti1 C3 34.02(5) . . ?
C35 Ti1 C3 151.03(5) . . ?
C34 Ti1 C3 117.10(5) . . ?
C36 Ti1 C3 140.48(5) . . ?
N2 Ti1 C38 142.44(5) . . ?
N4 Ti1 C38 97.11(5) . . ?
C1 Ti1 C38 125.41(5) . . ?
C2 Ti1 C38 129.03(5) . . ?
C35 Ti1 C38 56.58(5) . . ?
C34 Ti1 C38 34.10(4) . . ?
C36 Ti1 C38 56.39(5) . . ?
C3 Ti1 C38 96.14(5) . . ?
N2 Ti1 C5 97.77(5) . . ?
N4 Ti1 C5 143.77(5) . . ?
C1 Ti1 C5 34.06(5) . . ?
C2 Ti1 C5 56.53(5) . . ?
C35 Ti1 C5 126.76(5) . . ?
C34 Ti1 C5 125.22(5) . . ?
C36 Ti1 C5 93.55(5) . . ?
C3 Ti1 C5 56.06(5) . . ?
C38 Ti1 C5 91.43(5) . . ?
N2 Ti1 C37 115.70(5) . . ?
N4 Ti1 C37 127.98(5) . . ?
C1 Ti1 C37 104.55(5) . . ?
C2 Ti1 C37 128.41(5) . . ?
C35 Ti1 C37 56.22(5) . . ?
C34 Ti1 C37 56.49(5) . . ?
C36 Ti1 C37 33.78(5) . . ?
C3 Ti1 C37 107.56(5) . . ?
C38 Ti1 C37 33.68(5) . . ?
C5 Ti1 C37 73.51(5) . . ?
N2 Ti1 C4 128.07(5) . . ?
N4 Ti1 C4 115.96(5) . . ?
C1 Ti1 C4 56.51(5) . . ?
C2 Ti1 C4 56.19(5) . . ?
C35 Ti1 C4 129.32(5) . . ?
C34 Ti1 C4 106.67(5) . . ?
C36 Ti1 C4 107.17(5) . . ?
C3 Ti1 C4 33.56(5) . . ?
C38 Ti1 C4 75.05(5) . . ?
C5 Ti1 C4 33.62(5) . . ?
C37 Ti1 C4 75.59(5) . . ?
C21 N1 C22 125.19(12) . . ?
C21 N2 C28 114.93(11) . . ?
C21 N2 Ti1 127.35(9) . . ?
C28 N2 Ti1 117.39(8) . . ?
C54 N3 C55 124.15(12) . . ?
C54 N4 C61 114.80(11) . . ?
C54 N4 Ti1 127.68(9) . . ?
C61 N4 Ti1 117.44(8) . . ?
C5 C1 C2 107.31(12) . . ?
C5 C1 C6 128.68(13) . . ?
C2 C1 C6 123.94(12) . . ?
C5 C1 Ti1 74.92(8) . . ?
C2 C1 Ti1 72.75(8) . . ?
C6 C1 Ti1 115.60(8) . . ?
C3 C2 C1 108.10(13) . . ?
C3 C2 Ti1 74.14(8) . . ?
C1 C2 Ti1 72.55(8) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Ti1 C2 H2 119.2 . . ?
C4 C3 C2 108.14(13) . . ?
C4 C3 Ti1 74.13(8) . . ?
C2 C3 Ti1 71.84(8) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Ti1 C3 H3 119.9 . . ?
C3 C4 C5 108.34(13) . . ?
C3 C4 Ti1 72.31(8) . . ?
C5 C4 Ti1 72.99(8) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Ti1 C4 H4 120.6 . . ?
C4 C5 C1 108.08(13) . . ?
C4 C5 Ti1 73.39(8) . . ?
C1 C5 Ti1 71.02(8) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Ti1 C5 H5 121.4 . . ?
C1 C6 C14 104.61(11) . . ?
C1 C6 C7 111.67(11) . . ?
C14 C6 C7 114.96(11) . . ?
C1 C6 C21 108.11(11) . . ?
C14 C6 C21 111.73(11) . . ?
C7 C6 C21 105.70(10) . . ?
C12 C7 C8 116.96(13) . . ?
C12 C7 C6 124.55(13) . . ?
C8 C7 C6 118.16(12) . . ?
C9 C8 C7 121.68(14) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.80(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 117.72(14) . . ?
C9 C10 C13 121.46(15) . . ?
C11 C10 C13 120.82(15) . . ?
C12 C11 C10 121.46(14) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 121.31(14) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.84(13) . . ?
C19 C14 C6 122.69(12) . . ?
C15 C14 C6 118.86(12) . . ?
C16 C15 C14 121.19(14) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.19(14) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 117.56(14) . . ?
C18 C17 C20 121.78(15) . . ?
C16 C17 C20 120.65(14) . . ?
C17 C18 C19 121.54(14) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 120.65(14) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 N2 121.19(12) . . ?
N1 C21 C6 124.10(12) . . ?
N2 C21 C6 114.67(11) . . ?
N1 C22 C23 109.61(12) . . ?
N1 C22 C27 108.38(12) . . ?
C23 C22 C27 109.07(12) . . ?
N1 C22 H22 109.9 . . ?
C23 C22 H22 109.9 . . ?
C27 C22 H22 109.9 . . ?
C22 C23 C24 111.33(14) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.52(14) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.42(14) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 110.85(15) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C22 111.47(13) . . ?
C26 C27 H27A 109.3 . . ?
C22 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C22 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N2 C28 C29 115.60(11) . . ?
N2 C28 C33 113.83(11) . . ?
C29 C28 C33 109.21(11) . . ?
N2 C28 H28 105.8 . . ?
C29 C28 H28 105.8 . . ?
C33 C28 H28 105.8 . . ?
C28 C29 C30 110.84(12) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 110.86(12) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 110.54(12) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 110.82(12) . . ?
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 C28 110.04(12) . . ?
C32 C33 H33A 109.7 . . ?
C28 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C28 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C38 C34 C35 107.41(12) . . ?
C38 C34 C39 129.37(12) . . ?
C35 C34 C39 123.13(12) . . ?
C38 C34 Ti1 74.55(8) . . ?
C35 C34 Ti1 72.69(7) . . ?
C39 C34 Ti1 115.75(8) . . ?
C36 C35 C34 108.33(12) . . ?
C36 C35 Ti1 73.69(8) . . ?
C34 C35 Ti1 72.71(7) . . ?
C36 C35 H35 125.8 . . ?
C34 C35 H35 125.8 . . ?
Ti1 C35 H35 119.6 . . ?
C35 C36 C37 107.85(12) . . ?
C35 C36 Ti1 72.21(8) . . ?
C37 C36 Ti1 74.31(8) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 H36 126.1 . . ?
Ti1 C36 H36 119.3 . . ?
C36 C37 C38 108.38(12) . . ?
C36 C37 Ti1 71.92(8) . . ?
C38 C37 Ti1 72.84(8) . . ?
C36 C37 H37 125.8 . . ?
C38 C37 H37 125.8 . . ?
Ti1 C37 H37 121.2 . . ?
C37 C38 C34 108.01(12) . . ?
C37 C38 Ti1 73.48(8) . . ?
C34 C38 Ti1 71.35(8) . . ?
C37 C38 H38 126.0 . . ?
C34 C38 H38 126.0 . . ?
Ti1 C38 H38 120.9 . . ?
C34 C39 C47 104.96(10) . . ?
C34 C39 C40 111.11(11) . . ?
C47 C39 C40 115.83(11) . . ?
C34 C39 C54 108.55(11) . . ?
C47 C39 C54 111.02(11) . . ?
C40 C39 C54 105.28(10) . . ?
C45 C40 C41 117.29(13) . . ?
C45 C40 C39 125.16(12) . . ?
C41 C40 C39 117.35(12) . . ?
C42 C41 C40 121.40(13) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 121.15(13) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 117.64(13) . . ?
C42 C43 C46 121.23(15) . . ?
C44 C43 C46 121.13(15) . . ?
C43 C44 C45 121.48(14) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C40 C45 C44 121.03(13) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 117.72(12) . . ?
C52 C47 C39 121.22(12) . . ?
C48 C47 C39 120.43(12) . . ?
C49 C48 C47 120.76(13) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 121.36(14) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C49 117.67(13) . . ?
C51 C50 C53 120.92(15) . . ?
C49 C50 C53 121.41(15) . . ?
C50 C51 C52 121.28(14) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 121.07(14) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 N4 121.57(12) . . ?
N3 C54 C39 123.60(12) . . ?
N4 C54 C39 114.80(11) . . ?
N3 C55 C56 109.48(11) . . ?
N3 C55 C60 109.40(11) . . ?
C56 C55 C60 109.00(12) . . ?
N3 C55 H55 109.6 . . ?
C56 C55 H55 109.6 . . ?
C60 C55 H55 109.6 . . ?
C57 C56 C55 111.17(12) . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 111.74(13) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 111.25(13) . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C60 111.18(13) . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C55 110.44(12) . . ?
C59 C60 H60A 109.6 . . ?
C55 C60 H60A 109.6 . . ?
C59 C60 H60B 109.6 . . ?
C55 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
N4 C61 C62 114.78(12) . . ?
N4 C61 C66 114.92(11) . . ?
C62 C61 C66 108.86(12) . . ?
N4 C61 H61 105.8 . . ?
C62 C61 H61 105.8 . . ?
C66 C61 H61 105.8 . . ?
C63 C62 C61 110.52(13) . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 111.74(13) . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 C65 110.61(14) . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 110.51(13) . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C61 110.34(13) . . ?
C65 C66 H66A 109.6 . . ?
C61 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C61 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C72 C67 C68 119.9(2) . . ?
C72 C67 D67 120.1 . . ?
C68 C67 D67 120.1 . . ?
C69 C68 C67 120.4(2) . . ?
C69 C68 D68 119.8 . . ?
C67 C68 D68 119.8 . . ?
C68 C69 C70 120.0(2) . . ?
C68 C69 D69 120.0 . . ?
C70 C69 D69 120.0 . . ?
C69 C70 C71 120.0(2) . . ?
C69 C70 D70 120.0 . . ?
C71 C70 D70 120.0 . . ?
C72 C71 C70 119.8(2) . . ?
C72 C71 D71 120.1 . . ?
C70 C71 D71 120.1 . . ?
C71 C72 C67 120.0(2) . . ?
C71 C72 D72 120.0 . . ?
C67 C72 D72 120.0 . . ?
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
Ti1 N2 2.0659(11) . ?
Ti1 N4 2.0742(12) . ?
Ti1 C1 2.3834(13) . ?
Ti1 C2 2.3860(14) . ?
Ti1 C35 2.3872(13) . ?
Ti1 C34 2.3874(13) . ?
Ti1 C36 2.4061(14) . ?
Ti1 C3 2.4154(14) . ?
Ti1 C38 2.4287(14) . ?
Ti1 C5 2.4337(14) . ?
Ti1 C37 2.4368(14) . ?
Ti1 C4 2.4387(14) . ?
N1 C21 1.2851(18) . ?
N1 C22 1.4525(18) . ?
N2 C21 1.3926(18) . ?
N2 C28 1.5001(17) . ?
N3 C54 1.2830(18) . ?
N3 C55 1.4588(17) . ?
N4 C54 1.3932(17) . ?
N4 C61 1.4995(17) . ?
C1 C5 1.412(2) . ?
C1 C2 1.422(2) . ?
C1 C6 1.5170(19) . ?
C2 C3 1.405(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C14 1.5384(19) . ?
C6 C7 1.5452(19) . ?
C6 C21 1.5642(18) . ?
C7 C12 1.398(2) . ?
C7 C8 1.400(2) . ?
C8 C9 1.392(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(2) . ?
C10 C13 1.507(2) . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.388(2) . ?
C14 C15 1.399(2) . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 C20 1.509(2) . ?
C18 C19 1.395(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.531(2) . ?
C22 C27 1.532(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.536(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.535(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.509(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.523(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.5347(19) . ?
C28 C33 1.5417(19) . ?
C28 H28 1.0000 . ?
C29 C30 1.5354(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.5321(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.4127(19) . ?
C34 C35 1.4195(19) . ?
C34 C39 1.5131(19) . ?
C35 C36 1.405(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C47 1.5401(18) . ?
C39 C40 1.5473(18) . ?
C39 C54 1.5655(18) . ?
C40 C45 1.3909(19) . ?
C40 C41 1.4006(19) . ?
C41 C42 1.388(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(2) . ?
C43 C46 1.511(2) . ?
C44 C45 1.394(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.3938(19) . ?
C47 C48 1.3983(19) . ?
C48 C49 1.389(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(2) . ?
C50 C53 1.504(2) . ?
C51 C52 1.389(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 C56 1.5317(19) . ?
C55 C60 1.5323(19) . ?
C55 H55 1.0000 . ?
C56 C57 1.524(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.528(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.524(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.532(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.536(2) . ?
C61 C66 1.543(2) . ?
C61 H61 1.0000 . ?
C62 C63 1.531(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.516(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.526(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.537(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.376(4) . ?
C67 C68 1.381(3) . ?
C67 D67 0.9500 . ?
C68 C69 1.365(3) . ?
C68 D68 0.9500 . ?
C69 C70 1.370(4) . ?
C69 D69 0.9500 . ?
C70 C71 1.395(3) . ?
C70 D70 0.9500 . ?
C71 C72 1.368(4) . ?
C71 D71 0.9500 . ?
C72 D72 0.9500 . ?
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 1.37(15) . . . . ?
C6 C1 C2 C3 -175.82(12) . . . . ?
Ti1 C1 C2 C3 -66.16(10) . . . . ?
C5 C1 C2 Ti1 67.53(9) . . . . ?
C6 C1 C2 Ti1 -109.66(12) . . . . ?
C1 C2 C3 C4 -0.66(16) . . . . ?
Ti1 C2 C3 C4 -65.77(10) . . . . ?
C1 C2 C3 Ti1 65.12(9) . . . . ?
C2 C3 C4 C5 -0.31(16) . . . . ?
Ti1 C3 C4 C5 -64.58(10) . . . . ?
C2 C3 C4 Ti1 64.27(10) . . . . ?
C3 C4 C5 C1 1.17(16) . . . . ?
Ti1 C4 C5 C1 -62.97(9) . . . . ?
C3 C4 C5 Ti1 64.14(10) . . . . ?
C2 C1 C5 C4 -1.56(15) . . . . ?
C6 C1 C5 C4 175.46(13) . . . . ?
Ti1 C1 C5 C4 64.51(10) . . . . ?
C2 C1 C5 Ti1 -66.06(9) . . . . ?
C6 C1 C5 Ti1 110.95(13) . . . . ?
C5 C1 C6 C14 142.24(14) . . . . ?
C2 C1 C6 C14 -41.19(16) . . . . ?
Ti1 C1 C6 C14 -126.95(9) . . . . ?
C5 C1 C6 C7 17.30(19) . . . . ?
C2 C1 C6 C7 -166.13(12) . . . . ?
Ti1 C1 C6 C7 108.11(11) . . . . ?
C5 C1 C6 C21 -98.56(15) . . . . ?
C2 C1 C6 C21 78.00(15) . . . . ?
Ti1 C1 C6 C21 -7.76(13) . . . . ?
C1 C6 C7 C12 119.72(14) . . . . ?
C14 C6 C7 C12 0.76(19) . . . . ?
C21 C6 C7 C12 -122.94(14) . . . . ?
C1 C6 C7 C8 -67.14(15) . . . . ?
C14 C6 C7 C8 173.89(12) . . . . ?
C21 C6 C7 C8 50.19(15) . . . . ?
C12 C7 C8 C9 1.0(2) . . . . ?
C6 C7 C8 C9 -172.63(13) . . . . ?
C7 C8 C9 C10 1.4(2) . . . . ?
C8 C9 C10 C11 -2.6(2) . . . . ?
C8 C9 C10 C13 176.65(14) . . . . ?
C9 C10 C11 C12 1.3(2) . . . . ?
C13 C10 C11 C12 -177.96(14) . . . . ?
C10 C11 C12 C7 1.2(2) . . . . ?
C8 C7 C12 C11 -2.3(2) . . . . ?
C6 C7 C12 C11 170.86(13) . . . . ?
C1 C6 C14 C19 105.55(15) . . . . ?
C7 C6 C14 C19 -131.62(14) . . . . ?
C21 C6 C14 C19 -11.17(18) . . . . ?
C1 C6 C14 C15 -65.26(15) . . . . ?
C7 C6 C14 C15 57.57(17) . . . . ?
C21 C6 C14 C15 178.02(12) . . . . ?
C19 C14 C15 C16 2.0(2) . . . . ?
C6 C14 C15 C16 173.23(13) . . . . ?
C14 C15 C16 C17 -1.0(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C15 C16 C17 C20 -179.42(15) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C20 C17 C18 C19 179.71(16) . . . . ?
C15 C14 C19 C18 -1.7(2) . . . . ?
C6 C14 C19 C18 -172.57(14) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C22 N1 C21 N2 -173.94(12) . . . . ?
C22 N1 C21 C6 8.5(2) . . . . ?
C28 N2 C21 N1 11.13(18) . . . . ?
Ti1 N2 C21 N1 -162.05(10) . . . . ?
C28 N2 C21 C6 -171.06(11) . . . . ?
Ti1 N2 C21 C6 15.75(16) . . . . ?
C1 C6 C21 N1 174.83(13) . . . . ?
C14 C6 C21 N1 -70.59(17) . . . . ?
C7 C6 C21 N1 55.13(16) . . . . ?
C1 C6 C21 N2 -2.90(15) . . . . ?
C14 C6 C21 N2 111.68(13) . . . . ?
C7 C6 C21 N2 -122.60(12) . . . . ?
C21 N1 C22 C23 -117.56(15) . . . . ?
C21 N1 C22 C27 123.51(14) . . . . ?
N1 C22 C23 C24 -175.01(12) . . . . ?
C27 C22 C23 C24 -56.50(16) . . . . ?
C22 C23 C24 C25 54.79(19) . . . . ?
C23 C24 C25 C26 -53.7(2) . . . . ?
C24 C25 C26 C27 55.14(19) . . . . ?
C25 C26 C27 C22 -58.34(18) . . . . ?
N1 C22 C27 C26 177.71(13) . . . . ?
C23 C22 C27 C26 58.44(17) . . . . ?
C21 N2 C28 C29 -70.75(15) . . . . ?
Ti1 N2 C28 C29 103.15(12) . . . . ?
C21 N2 C28 C33 56.87(15) . . . . ?
Ti1 N2 C28 C33 -129.23(10) . . . . ?
N2 C28 C29 C30 -172.04(12) . . . . ?
C33 C28 C29 C30 58.07(15) . . . . ?
C28 C29 C30 C31 -57.15(16) . . . . ?
C29 C30 C31 C32 56.09(17) . . . . ?
C30 C31 C32 C33 -57.19(16) . . . . ?
C31 C32 C33 C28 58.80(16) . . . . ?
N2 C28 C33 C32 170.42(11) . . . . ?
C29 C28 C33 C32 -58.73(15) . . . . ?
C38 C34 C35 C36 1.43(15) . . . . ?
C39 C34 C35 C36 -175.49(12) . . . . ?
Ti1 C34 C35 C36 -65.61(9) . . . . ?
C38 C34 C35 Ti1 67.04(9) . . . . ?
C39 C34 C35 Ti1 -109.87(12) . . . . ?
C34 C35 C36 C37 -1.34(15) . . . . ?
Ti1 C35 C36 C37 -66.31(10) . . . . ?
C34 C35 C36 Ti1 64.97(9) . . . . ?
C35 C36 C37 C38 0.74(16) . . . . ?
Ti1 C36 C37 C38 -64.18(10) . . . . ?
C35 C36 C37 Ti1 64.92(9) . . . . ?
C36 C37 C38 C34 0.15(16) . . . . ?
Ti1 C37 C38 C34 -63.44(9) . . . . ?
C36 C37 C38 Ti1 63.58(10) . . . . ?
C35 C34 C38 C37 -0.96(15) . . . . ?
C39 C34 C38 C37 175.69(13) . . . . ?
Ti1 C34 C38 C37 64.83(10) . . . . ?
C35 C34 C38 Ti1 -65.79(9) . . . . ?
C39 C34 C38 Ti1 110.87(14) . . . . ?
C38 C34 C39 C47 144.02(14) . . . . ?
C35 C34 C39 C47 -39.80(16) . . . . ?
Ti1 C34 C39 C47 -125.23(9) . . . . ?
C38 C34 C39 C40 18.10(19) . . . . ?
C35 C34 C39 C40 -165.71(12) . . . . ?
Ti1 C34 C39 C40 108.85(10) . . . . ?
C38 C34 C39 C54 -97.22(16) . . . . ?
C35 C34 C39 C54 78.97(15) . . . . ?
Ti1 C34 C39 C54 -6.46(13) . . . . ?
C34 C39 C40 C45 116.97(14) . . . . ?
C47 C39 C40 C45 -2.65(19) . . . . ?
C54 C39 C40 C45 -125.70(14) . . . . ?
C34 C39 C40 C41 -68.31(15) . . . . ?
C47 C39 C40 C41 172.06(12) . . . . ?
C54 C39 C40 C41 49.01(15) . . . . ?
C45 C40 C41 C42 -0.8(2) . . . . ?
C39 C40 C41 C42 -175.97(13) . . . . ?
C40 C41 C42 C43 0.2(2) . . . . ?
C41 C42 C43 C44 0.6(2) . . . . ?
C41 C42 C43 C46 -178.67(15) . . . . ?
C42 C43 C44 C45 -0.7(2) . . . . ?
C46 C43 C44 C45 178.53(15) . . . . ?
C41 C40 C45 C44 0.7(2) . . . . ?
C39 C40 C45 C44 175.41(13) . . . . ?
C43 C44 C45 C40 0.1(2) . . . . ?
C34 C39 C47 C52 103.35(14) . . . . ?
C40 C39 C47 C52 -133.73(13) . . . . ?
C54 C39 C47 C52 -13.75(18) . . . . ?
C34 C39 C47 C48 -67.38(15) . . . . ?
C40 C39 C47 C48 55.55(17) . . . . ?
C54 C39 C47 C48 175.53(12) . . . . ?
C52 C47 C48 C49 4.0(2) . . . . ?
C39 C47 C48 C49 175.08(13) . . . . ?
C47 C48 C49 C50 -1.4(2) . . . . ?
C48 C49 C50 C51 -1.8(2) . . . . ?
C48 C49 C50 C53 178.42(15) . . . . ?
C49 C50 C51 C52 2.4(2) . . . . ?
C53 C50 C51 C52 -177.84(16) . . . . ?
C50 C51 C52 C47 0.3(2) . . . . ?
C48 C47 C52 C51 -3.5(2) . . . . ?
C39 C47 C52 C51 -174.45(13) . . . . ?
C55 N3 C54 N4 -173.98(12) . . . . ?
C55 N3 C54 C39 8.2(2) . . . . ?
C61 N4 C54 N3 8.71(18) . . . . ?
Ti1 N4 C54 N3 -167.94(10) . . . . ?
C61 N4 C54 C39 -173.26(10) . . . . ?
Ti1 N4 C54 C39 10.08(16) . . . . ?
C34 C39 C54 N3 177.14(12) . . . . ?
C47 C39 C54 N3 -67.98(16) . . . . ?
C40 C39 C54 N3 58.10(16) . . . . ?
C34 C39 C54 N4 -0.84(15) . . . . ?
C47 C39 C54 N4 114.04(12) . . . . ?
C40 C39 C54 N4 -119.89(12) . . . . ?
C54 N3 C55 C56 -116.41(14) . . . . ?
C54 N3 C55 C60 124.20(14) . . . . ?
N3 C55 C56 C57 -178.02(12) . . . . ?
C60 C55 C56 C57 -58.38(16) . . . . ?
C55 C56 C57 C58 55.90(18) . . . . ?
C56 C57 C58 C59 -53.35(19) . . . . ?
C57 C58 C59 C60 54.31(18) . . . . ?
C58 C59 C60 C55 -57.90(17) . . . . ?
N3 C55 C60 C59 178.93(12) . . . . ?
C56 C55 C60 C59 59.25(15) . . . . ?
C54 N4 C61 C62 -72.82(15) . . . . ?
Ti1 N4 C61 C62 104.20(12) . . . . ?
C54 N4 C61 C66 54.56(16) . . . . ?
Ti1 N4 C61 C66 -128.42(10) . . . . ?
N4 C61 C62 C63 -171.65(12) . . . . ?
C66 C61 C62 C63 57.95(16) . . . . ?
C61 C62 C63 C64 -57.27(18) . . . . ?
C62 C63 C64 C65 55.97(19) . . . . ?
C63 C64 C65 C66 -56.43(18) . . . . ?
C64 C65 C66 C61 58.64(17) . . . . ?
N4 C61 C66 C65 170.66(12) . . . . ?
C62 C61 C66 C65 -59.01(15) . . . . ?
C72 C67 C68 C69 -0.3(4) . . . . ?
C67 C68 C69 C70 -0.8(4) . . . . ?
C68 C69 C70 C71 1.0(4) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C70 C71 C72 C67 -1.0(4) . . . . ?
C68 C67 C72 C71 1.2(4) . . . . ?
