#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/37/7103733.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_7103733
loop_
_publ_author_name
'Daniel Mindiola'
'Falguni Basuli'
'John C. Huffman'
_publ_section_title
;
Snapshots of an oxidatively induced alpha-hydrogen
abstraction reaction to prepare a terminal and four-coordinate titanium
imide
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b304633h
_journal_year                    2003
_chemical_formula_structural     Ti(C29H41N2)(NHC6H3iPr2)2
_chemical_formula_sum            'C53 H77 N4 Ti'
_chemical_formula_weight         818.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             12/26/2002
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.265(3)
_cell_angle_beta                 95.720(3)
_cell_angle_gamma                115.017(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3389(14)
_cell_length_b                   11.7121(15)
_cell_length_c                   20.010(2)
_cell_measurement_reflns_used    7608
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.22
_cell_volume                     2392.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
'   0.30 degree frames measured for   3.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_av_sigmaI/netI    0.1613
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26431
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cleaved fragment'
_exptl_crystal_F_000             890
_exptl_crystal_id                MSC02188
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         13917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0670P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                7605
_reflns_number_total             13917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304633h.txt
_cod_data_source_block           d:\2002data\02188lb\02188
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103733
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.75727(4) 0.69215(4) 0.75201(2) 0.01664(11) Uani 1 1 d . . .
H132 H 0.463(3) 0.707(3) 0.6263(17) 0.047(9) Uiso 1 1 d . . .
H133 H 0.399(3) 0.761(3) 0.6745(15) 0.035(8) Uiso 1 1 d . . .
N2 N 0.94748(18) 0.72401(17) 0.73833(10) 0.0178(4) Uani 1 1 d . . .
C3 C 1.0525(2) 0.8230(2) 0.76869(12) 0.0201(5) Uani 1 1 d . . .
C4 C 1.0477(2) 0.9314(2) 0.79553(13) 0.0223(5) Uani 1 1 d . . .
C5 C 0.9437(2) 0.9673(2) 0.78782(12) 0.0205(5) Uani 1 1 d . . .
N6 N 0.82149(18) 0.88850(17) 0.76415(10) 0.0185(4) Uani 1 1 d . . .
C7 C 0.9738(2) 0.6377(2) 0.69662(12) 0.0191(5) Uani 1 1 d . . .
C8 C 0.9490(2) 0.5149(2) 0.71811(12) 0.0199(5) Uani 1 1 d . . .
C9 C 0.9732(2) 0.4348(2) 0.67473(13) 0.0226(5) Uani 1 1 d . . .
C11 C 1.0174(2) 0.4706(2) 0.61335(13) 0.0245(5) Uani 1 1 d . . .
C12 C 1.0392(2) 0.5901(2) 0.59287(13) 0.0256(5) Uani 1 1 d . . .
C13 C 1.0184(2) 0.6750(2) 0.63359(12) 0.0230(5) Uani 1 1 d . . .
C14 C 1.0449(3) 0.8057(2) 0.60769(14) 0.0293(6) Uani 1 1 d . . .
C15 C 1.1873(3) 0.8768(3) 0.5918(2) 0.0437(7) Uani 1 1 d . . .
C16 C 0.9504(3) 0.7952(3) 0.54562(16) 0.0374(7) Uani 1 1 d . . .
C17 C 0.9002(2) 0.4688(2) 0.78443(12) 0.0211(5) Uani 1 1 d . . .
C18 C 0.9978(3) 0.4359(3) 0.82976(14) 0.0286(6) Uani 1 1 d . . .
C19 C 0.7665(3) 0.3530(2) 0.77403(15) 0.0275(5) Uani 1 1 d . . .
C20 C 1.1853(2) 0.8202(3) 0.77588(16) 0.0281(6) Uani 1 1 d . . .
C21 C 0.9780(3) 1.1033(2) 0.80810(17) 0.0301(6) Uani 1 1 d . . .
C22 C 0.7243(2) 0.9376(2) 0.74998(12) 0.0198(5) Uani 1 1 d . . .
C23 C 0.6988(2) 0.9664(2) 0.68365(13) 0.0231(5) Uani 1 1 d . . .
C24 C 0.6020(3) 1.0104(2) 0.66967(14) 0.0281(6) Uani 1 1 d . . .
C25 C 0.5335(3) 1.0255(2) 0.71979(14) 0.0290(6) Uani 1 1 d . . .
C26 C 0.5591(2) 0.9958(2) 0.78423(14) 0.0269(5) Uani 1 1 d . . .
C27 C 0.6549(2) 0.9521(2) 0.80155(13) 0.0232(5) Uani 1 1 d . . .
C28 C 0.6828(3) 0.9261(3) 0.87422(13) 0.0285(6) Uani 1 1 d . . .
C29 C 0.7184(4) 1.0429(4) 0.92133(18) 0.0445(8) Uani 1 1 d . . .
C30 C 0.5680(3) 0.8127(3) 0.89757(16) 0.0376(7) Uani 1 1 d . . .
C31 C 0.7766(3) 0.9548(2) 0.62807(13) 0.0268(5) Uani 1 1 d . . .
C32 C 0.8978(3) 1.0789(3) 0.62345(18) 0.0369(7) Uani 1 1 d . . .
C33 C 0.6959(3) 0.9144(3) 0.55942(15) 0.0402(7) Uani 1 1 d . . .
N34 N 0.6765(2) 0.59053(19) 0.82653(10) 0.0231(4) Uani 1 1 d . . .
C35 C 0.6908(2) 0.5326(2) 0.88607(12) 0.0210(5) Uani 1 1 d . . .
C36 C 0.5912(2) 0.4145(2) 0.90124(12) 0.0237(5) Uani 1 1 d . . .
C37 C 0.6135(3) 0.3553(3) 0.95775(14) 0.0317(6) Uani 1 1 d . . .
C38 C 0.7286(3) 0.4078(3) 1.00046(15) 0.0370(7) Uani 1 1 d . . .
C39 C 0.8227(3) 0.5249(3) 0.98750(14) 0.0340(6) Uani 1 1 d . . .
C40 C 0.8068(2) 0.5890(2) 0.93150(12) 0.0235(5) Uani 1 1 d . . .
C41 C 0.9095(2) 0.7214(2) 0.92281(13) 0.0247(5) Uani 1 1 d . . .
C42 C 1.0494(3) 0.7310(3) 0.92994(16) 0.0333(6) Uani 1 1 d . . .
C43 C 0.9014(3) 0.8151(3) 0.97367(16) 0.0347(6) Uani 1 1 d . . .
C44 C 0.4573(3) 0.3530(2) 0.85998(15) 0.0283(5) Uani 1 1 d . . .
C45 C 0.4203(3) 0.2168(3) 0.8354(2) 0.0504(9) Uani 1 1 d . . .
C46 C 0.3527(3) 0.3612(4) 0.8995(2) 0.0489(8) Uani 1 1 d . . .
N47 N 0.6631(2) 0.61742(18) 0.66345(11) 0.0210(4) Uani 1 1 d . . .
C48 C 0.5478(2) 0.5039(2) 0.65252(11) 0.0198(5) Uani 1 1 d . . .
C49 C 0.4347(2) 0.4941(2) 0.68098(12) 0.0230(5) Uani 1 1 d . . .
C50 C 0.3235(3) 0.3797(3) 0.67364(15) 0.0310(6) Uani 1 1 d . . .
C51 C 0.3202(3) 0.2768(3) 0.63734(16) 0.0350(6) Uani 1 1 d . . .
C52 C 0.4297(3) 0.2883(2) 0.60746(14) 0.0288(6) Uani 1 1 d . . .
C53 C 0.5436(2) 0.4004(2) 0.61382(12) 0.0223(5) Uani 1 1 d . . .
C54 C 0.6604(2) 0.4148(2) 0.57749(12) 0.0234(5) Uani 1 1 d . . .
C55 C 0.6590(3) 0.4814(3) 0.51164(14) 0.0318(6) Uani 1 1 d . . .
C56 C 0.6698(3) 0.2905(3) 0.56287(17) 0.0337(6) Uani 1 1 d . . .
C57 C 0.4295(2) 0.6100(2) 0.71328(13) 0.0263(5) Uani 1 1 d . . .
C58 C 0.3991(3) 0.6865(3) 0.65824(16) 0.0322(6) Uani 1 1 d . . .
C59 C 0.3323(3) 0.5814(3) 0.76496(16) 0.0340(6) Uani 1 1 d . . .
H60 H 1.128(3) 0.992(2) 0.8193(13) 0.019(6) Uiso 1 1 d . . .
H61 H 0.953(3) 0.356(3) 0.6858(13) 0.021(7) Uiso 1 1 d . . .
H62 H 1.028(2) 0.411(2) 0.5838(13) 0.020(6) Uiso 1 1 d . . .
H63 H 1.066(3) 0.614(2) 0.5481(14) 0.020(6) Uiso 1 1 d . . .
H64 H 1.036(2) 0.855(2) 0.6433(13) 0.017(6) Uiso 1 1 d . . .
H65 H 1.252(3) 0.891(3) 0.6301(17) 0.039(8) Uiso 1 1 d . . .
H66 H 1.200(3) 0.959(3) 0.5791(18) 0.053(10) Uiso 1 1 d . . .
H67 H 1.204(3) 0.838(3) 0.5482(17) 0.043(9) Uiso 1 1 d . . .
H68 H 0.968(3) 0.876(3) 0.5315(17) 0.047(9) Uiso 1 1 d . . .
H69 H 0.965(3) 0.751(3) 0.5097(15) 0.029(7) Uiso 1 1 d . . .
H70 H 0.853(4) 0.753(3) 0.5548(18) 0.054(10) Uiso 1 1 d . . .
H71 H 0.895(2) 0.539(2) 0.8106(13) 0.018(6) Uiso 1 1 d . . .
H72 H 0.971(3) 0.412(3) 0.8730(17) 0.037(8) Uiso 1 1 d . . .
H73 H 1.010(3) 0.368(2) 0.8091(14) 0.024(7) Uiso 1 1 d . . .
H74 H 1.084(3) 0.512(3) 0.8386(14) 0.031(7) Uiso 1 1 d . . .
H75 H 0.704(3) 0.373(3) 0.7448(15) 0.031(7) Uiso 1 1 d . . .
H76 H 0.738(2) 0.330(2) 0.8176(14) 0.018(6) Uiso 1 1 d . . .
H77 H 0.779(2) 0.282(2) 0.7515(13) 0.019(6) Uiso 1 1 d . . .
H78 H 1.179(4) 0.743(4) 0.7916(19) 0.062(11) Uiso 1 1 d . . .
H79 H 1.212(3) 0.826(3) 0.7338(17) 0.038(9) Uiso 1 1 d . . .
H80 H 1.240(3) 0.879(3) 0.8106(18) 0.056(10) Uiso 1 1 d . . .
H81 H 1.068(4) 1.166(3) 0.8014(18) 0.057(10) Uiso 1 1 d . . .
H82 H 0.978(3) 1.112(3) 0.8527(18) 0.041(9) Uiso 1 1 d . . .
H83 H 0.913(3) 1.130(3) 0.7917(15) 0.036(8) Uiso 1 1 d . . .
H84 H 0.582(3) 1.027(2) 0.6246(14) 0.021(7) Uiso 1 1 d . . .
H85 H 0.469(3) 1.061(3) 0.7078(17) 0.049(9) Uiso 1 1 d . . .
H86 H 0.520(3) 1.009(2) 0.8212(14) 0.021(7) Uiso 1 1 d . . .
H87 H 0.757(3) 0.906(2) 0.8779(14) 0.028(7) Uiso 1 1 d . . .
H88 H 0.740(3) 1.027(3) 0.9667(19) 0.048(9) Uiso 1 1 d . . .
H89 H 0.785(4) 1.115(4) 0.911(2) 0.077(14) Uiso 1 1 d . . .
H90 H 0.641(4) 1.062(3) 0.9236(18) 0.058(10) Uiso 1 1 d . . .
H91 H 0.586(3) 0.801(3) 0.9431(17) 0.043(9) Uiso 1 1 d . . .
H92 H 0.489(3) 0.831(3) 0.8966(15) 0.039(8) Uiso 1 1 d . . .
H93 H 0.547(3) 0.736(3) 0.8722(15) 0.034(8) Uiso 1 1 d . . .
H94 H 0.808(3) 0.888(3) 0.6418(14) 0.028(7) Uiso 1 1 d . . .
H95 H 0.941(3) 1.072(3) 0.5867(17) 0.038(8) Uiso 1 1 d . . .
H96 H 0.945(4) 1.103(3) 0.663(2) 0.057(11) Uiso 1 1 d . . .
H97 H 0.871(3) 1.148(3) 0.6144(16) 0.042(9) Uiso 1 1 d . . .
H98 H 0.740(3) 0.895(3) 0.5244(18) 0.046(9) Uiso 1 1 d . . .
H99 H 0.615(3) 0.831(3) 0.5608(17) 0.050(9) Uiso 1 1 d . . .
H100 H 0.660(3) 0.970(3) 0.5438(18) 0.049(10) Uiso 1 1 d . . .
H101 H 0.600(3) 0.549(2) 0.8063(13) 0.017(6) Uiso 1 1 d . . .
H102 H 0.546(3) 0.273(3) 0.9642(15) 0.032(8) Uiso 1 1 d . . .
H103 H 0.746(3) 0.369(3) 1.0388(17) 0.046(9) Uiso 1 1 d . . .
H104 H 0.897(3) 0.560(3) 1.0162(18) 0.050(10) Uiso 1 1 d . . .
H105 H 0.896(2) 0.745(2) 0.8779(13) 0.018(6) Uiso 1 1 d . . .
H106 H 1.070(3) 0.712(3) 0.9745(17) 0.042(9) Uiso 1 1 d . . .
H107 H 1.049(3) 0.662(3) 0.8969(17) 0.047(9) Uiso 1 1 d . . .
H108 H 1.111(3) 0.814(3) 0.9263(15) 0.036(8) Uiso 1 1 d . . .
H109 H 0.814(3) 0.810(3) 0.9728(15) 0.035(8) Uiso 1 1 d . . .
H110 H 0.923(3) 0.805(3) 1.0192(18) 0.049(10) Uiso 1 1 d . . .
H111 H 0.957(3) 0.898(3) 0.9649(15) 0.037(8) Uiso 1 1 d . . .
H112 H 0.456(3) 0.395(2) 0.8217(14) 0.022(7) Uiso 1 1 d . . .
H113 H 0.334(4) 0.186(3) 0.8073(19) 0.060(11) Uiso 1 1 d . . .
H114 H 0.490(4) 0.209(4) 0.806(2) 0.076(12) Uiso 1 1 d . . .
H115 H 0.413(4) 0.172(4) 0.874(2) 0.055(11) Uiso 1 1 d . . .
H116 H 0.262(3) 0.329(3) 0.8722(15) 0.030(7) Uiso 1 1 d . . .
H117 H 0.344(4) 0.310(4) 0.937(2) 0.074(13) Uiso 1 1 d . . .
H118 H 0.380(3) 0.452(3) 0.9143(17) 0.045(9) Uiso 1 1 d . . .
H119 H 0.704(3) 0.627(3) 0.6298(18) 0.047(10) Uiso 1 1 d . . .
H120 H 0.250(3) 0.371(3) 0.6906(16) 0.042(9) Uiso 1 1 d . . .
H121 H 0.250(3) 0.202(3) 0.6358(15) 0.032(8) Uiso 1 1 d . . .
H122 H 0.421(3) 0.216(2) 0.5802(13) 0.022(7) Uiso 1 1 d . . .
H123 H 0.734(2) 0.467(2) 0.6058(13) 0.017(6) Uiso 1 1 d . . .
H124 H 0.741(4) 0.498(3) 0.4889(18) 0.057(10) Uiso 1 1 d . . .
H125 H 0.588(4) 0.430(3) 0.4818(18) 0.054(10) Uiso 1 1 d . . .
H126 H 0.656(3) 0.559(3) 0.5205(16) 0.039(8) Uiso 1 1 d . . .
H127 H 0.756(3) 0.310(3) 0.5443(17) 0.050(9) Uiso 1 1 d . . .
H128 H 0.665(3) 0.245(3) 0.6050(16) 0.035(8) Uiso 1 1 d . . .
H129 H 0.591(3) 0.234(3) 0.5315(15) 0.034(8) Uiso 1 1 d . . .
H130 H 0.516(3) 0.663(2) 0.7380(13) 0.021(6) Uiso 1 1 d . . .
H131 H 0.317(4) 0.640(3) 0.6340(18) 0.049(9) Uiso 1 1 d . . .
H134 H 0.338(3) 0.527(3) 0.8007(17) 0.046(9) Uiso 1 1 d . . .
H135 H 0.351(3) 0.660(3) 0.7867(15) 0.035(8) Uiso 1 1 d . . .
H136 H 0.237(3) 0.538(3) 0.7409(16) 0.040(8) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2776 0.4457 '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'
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'
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
N34 Ti1 N47 112.99(9) . . ?
N34 Ti1 N2 118.60(8) . . ?
N47 Ti1 N2 101.65(8) . . ?
N34 Ti1 N6 117.20(8) . . ?
N47 Ti1 N6 114.88(8) . . ?
N2 Ti1 N6 88.42(7) . . ?
C3 N2 C7 116.52(18) . . ?
C3 N2 Ti1 122.29(14) . . ?
C7 N2 Ti1 121.16(14) . . ?
N2 C3 C4 124.0(2) . . ?
N2 C3 C20 119.8(2) . . ?
C4 C3 C20 116.2(2) . . ?
C3 C4 C5 128.3(2) . . ?
N6 C5 C4 123.3(2) . . ?
N6 C5 C21 120.9(2) . . ?
C4 C5 C21 115.8(2) . . ?
C5 N6 C22 119.33(18) . . ?
C5 N6 Ti1 123.31(15) . . ?
C22 N6 Ti1 117.23(14) . . ?
C13 C7 C8 120.6(2) . . ?
C13 C7 N2 119.3(2) . . ?
C8 C7 N2 120.1(2) . . ?
C9 C8 C7 117.3(2) . . ?
C9 C8 C17 119.4(2) . . ?
C7 C8 C17 123.3(2) . . ?
C11 C9 C8 122.5(2) . . ?
C9 C11 C12 119.4(2) . . ?
C11 C12 C13 121.3(2) . . ?
C12 C13 C7 118.9(2) . . ?
C12 C13 C14 118.4(2) . . ?
C7 C13 C14 122.7(2) . . ?
C16 C14 C13 110.9(2) . . ?
C16 C14 C15 110.1(3) . . ?
C13 C14 C15 111.7(2) . . ?
C8 C17 C18 112.1(2) . . ?
C8 C17 C19 111.0(2) . . ?
C18 C17 C19 109.5(2) . . ?
C23 C22 C27 121.3(2) . . ?
C23 C22 N6 118.4(2) . . ?
C27 C22 N6 120.3(2) . . ?
C24 C23 C22 118.3(2) . . ?
C24 C23 C31 120.2(2) . . ?
C22 C23 C31 121.5(2) . . ?
C25 C24 C23 121.1(3) . . ?
C26 C25 C24 119.8(2) . . ?
C25 C26 C27 122.0(2) . . ?
C26 C27 C22 117.6(2) . . ?
C26 C27 C28 119.6(2) . . ?
C22 C27 C28 122.7(2) . . ?
C27 C28 C30 111.9(2) . . ?
C27 C28 C29 111.4(2) . . ?
C30 C28 C29 110.2(3) . . ?
C33 C31 C23 113.4(2) . . ?
C33 C31 C32 109.8(3) . . ?
C23 C31 C32 110.6(2) . . ?
C35 N34 Ti1 148.64(17) . . ?
N34 C35 C40 120.5(2) . . ?
N34 C35 C36 120.8(2) . . ?
C40 C35 C36 118.7(2) . . ?
C37 C36 C35 119.1(2) . . ?
C37 C36 C44 118.0(2) . . ?
C35 C36 C44 122.8(2) . . ?
C38 C37 C36 122.1(3) . . ?
C39 C38 C37 118.8(3) . . ?
C38 C39 C40 121.9(3) . . ?
C39 C40 C35 119.3(2) . . ?
C39 C40 C41 119.3(2) . . ?
C35 C40 C41 121.3(2) . . ?
C40 C41 C43 110.4(2) . . ?
C40 C41 C42 113.0(2) . . ?
C43 C41 C42 109.1(2) . . ?
C46 C44 C36 110.3(2) . . ?
C46 C44 C45 111.3(3) . . ?
C36 C44 C45 113.2(2) . . ?
C48 N47 Ti1 125.11(17) . . ?
N47 C48 C49 119.0(2) . . ?
N47 C48 C53 121.2(2) . . ?
C49 C48 C53 119.7(2) . . ?
C50 C49 C48 118.9(2) . . ?
C50 C49 C57 120.0(2) . . ?
C48 C49 C57 120.8(2) . . ?
C51 C50 C49 121.4(3) . . ?
C52 C51 C50 119.4(3) . . ?
C51 C52 C53 121.4(2) . . ?
C52 C53 C48 119.0(2) . . ?
C52 C53 C54 121.1(2) . . ?
C48 C53 C54 119.8(2) . . ?
C53 C54 C56 114.2(2) . . ?
C53 C54 C55 110.3(2) . . ?
C56 C54 C55 109.6(2) . . ?
C59 C57 C58 109.7(2) . . ?
C59 C57 C49 114.8(2) . . ?
C58 C57 C49 109.1(2) . . ?
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 N34 1.961(2) . ?
Ti1 N47 1.966(2) . ?
Ti1 N2 2.0746(19) . ?
Ti1 N6 2.1027(18) . ?
N2 C3 1.346(3) . ?
N2 C7 1.450(3) . ?
C3 C4 1.401(3) . ?
C3 C20 1.512(3) . ?
C4 C5 1.405(3) . ?
C5 N6 1.334(3) . ?
C5 C21 1.514(3) . ?
N6 C22 1.449(3) . ?
C7 C13 1.408(4) . ?
C7 C8 1.422(3) . ?
C8 C9 1.402(3) . ?
C8 C17 1.503(3) . ?
C9 C11 1.373(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.393(3) . ?
C13 C14 1.533(4) . ?
C14 C16 1.526(4) . ?
C14 C15 1.539(4) . ?
C17 C18 1.537(3) . ?
C17 C19 1.542(3) . ?
C22 C23 1.403(3) . ?
C22 C27 1.410(3) . ?
C23 C24 1.402(3) . ?
C23 C31 1.527(4) . ?
C24 C25 1.382(4) . ?
C25 C26 1.372(4) . ?
C26 C27 1.399(3) . ?
C27 C28 1.517(4) . ?
C28 C30 1.530(4) . ?
C28 C29 1.540(4) . ?
C31 C33 1.525(4) . ?
C31 C32 1.532(4) . ?
N34 C35 1.403(3) . ?
C35 C40 1.419(3) . ?
C35 C36 1.425(3) . ?
C36 C37 1.387(4) . ?
C36 C44 1.525(4) . ?
C37 C38 1.381(4) . ?
C38 C39 1.381(4) . ?
C39 C40 1.390(4) . ?
C40 C41 1.519(4) . ?
C41 C43 1.530(4) . ?
C41 C42 1.534(3) . ?
C44 C46 1.524(4) . ?
C44 C45 1.533(4) . ?
N47 C48 1.413(3) . ?
C48 C49 1.415(3) . ?
C48 C53 1.417(3) . ?
C49 C50 1.393(4) . ?
C49 C57 1.527(3) . ?
C50 C51 1.388(4) . ?
C51 C52 1.387(4) . ?
C52 C53 1.392(3) . ?
C53 C54 1.521(3) . ?
C54 C56 1.533(3) . ?
C54 C55 1.536(4) . ?
C57 C59 1.521(4) . ?
C57 C58 1.525(4) . ?
