#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:51:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179309 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320681.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_4320681
loop_
_publ_author_name
'Carlos Yélamos'
'Karl R. Gust'
'Anwar G. Baboul'
'Mary Jane Heeg'
'H. Bernhard Schlegel'
'Charles H. Winter'
_publ_section_title
;
 Early Transition Metal Complexes Containing 1,2,4-Triazolato and
 Tetrazolato Ligands: Synthesis, Structure, and Molecular Orbital Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6451
_journal_page_last               6462
_journal_paper_doi               10.1021/ic0109389
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C40 H62 N10 Ti'
_chemical_formula_weight         730.90
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.871(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4902(8)
_cell_length_b                   10.2628(4)
_cell_length_c                   20.4131(10)
_cell_measurement_reflns_used    2438
_cell_measurement_temperature    295(2)
_cell_volume                     4389.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Bruker P4/CCD'
_diffrn_measurement_method       'SMART CCD'
_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  0.16
_diffrn_reflns_av_sigmaI/netI    0.3004
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23847
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       rods
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.922
_refine_ls_goodness_of_fit_obs   1.225
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_restrained_S_obs      1.225
_refine_ls_R_factor_all          0.3166
_refine_ls_R_factor_obs          0.1004
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0956P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2582
_refine_ls_wR_factor_obs         0.1784
_reflns_number_observed          2792
_reflns_number_total             9204
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0109389_5.cif
_cod_data_source_block           tera(10)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0956P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0956P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti1 Ti 0.23952(5) 0.46113(10) 0.43179(6) 0.0448(4) Uani 1 d . .
N1 N 0.2902(2) 0.6195(5) 0.4684(2) 0.0470(14) Uani 1 d . .
N2 N 0.2257(2) 0.6470(5) 0.4511(2) 0.0459(14) Uani 1 d . .
C1 C 0.3218(3) 0.7300(6) 0.4885(3) 0.048(2) Uani 1 d . .
C2 C 0.2766(3) 0.8298(6) 0.4853(3) 0.056(2) Uani 1 d . .
H2 H 0.2851(3) 0.9164(6) 0.4973(3) 0.067 Uiso 1 calc R .
C3 C 0.2170(3) 0.7752(6) 0.4609(3) 0.046(2) Uani 1 d . .
C4 C 0.3931(3) 0.7339(6) 0.5116(4) 0.053(2) Uani 1 d . .
C5 C 0.4096(3) 0.7144(7) 0.5876(4) 0.089(3) Uani 1 d . .
H5A H 0.4551(3) 0.7148(39) 0.6036(5) 0.107 Uiso 1 calc R .
H5B H 0.3927(16) 0.6324(18) 0.5983(4) 0.107 Uiso 1 calc R .
H5C H 0.3912(16) 0.7836(22) 0.6087(4) 0.107 Uiso 1 calc R .
C6 C 0.4175(3) 0.8662(7) 0.4948(4) 0.105(3) Uani 1 d . .
H6A H 0.4626(5) 0.8717(19) 0.5132(21) 0.126 Uiso 1 calc R .
H6B H 0.3960(16) 0.9337(7) 0.5138(19) 0.126 Uiso 1 calc R .
H6C H 0.4092(19) 0.8766(18) 0.4469(4) 0.126 Uiso 1 calc R .
C7 C 0.4231(3) 0.6256(7) 0.4785(4) 0.082(2) Uani 1 d . .
H7A H 0.4687(3) 0.6320(24) 0.4917(16) 0.098 Uiso 1 calc R .
H7B H 0.4098(14) 0.6336(22) 0.4305(4) 0.098 Uiso 1 calc R .
H7C H 0.4096(15) 0.5428(7) 0.4923(15) 0.098 Uiso 1 calc R .
C8 C 0.1513(3) 0.8357(7) 0.4479(4) 0.067(2) Uani 1 d . .
C9 C 0.1549(4) 0.9748(8) 0.4545(8) 0.227(8) Uani 1 d . .
H9A H 0.1728(44) 1.0107(11) 0.4194(29) 0.272 Uiso 1 calc R .
H9B H 0.1814(39) 0.9972(8) 0.4974(20) 0.272 Uiso 1 calc R .
H9C H 0.1128(7) 1.0095(12) 0.4512(53) 0.272 Uiso 1 calc R .
C10 C 0.1167(4) 0.7816(14) 0.4962(7) 0.237(8) Uani 1 d . .
H10A H 0.1221(40) 0.8380(53) 0.5345(24) 0.285 Uiso 1 calc R .
H10B H 0.1333(34) 0.6968(44) 0.5102(41) 0.285 Uiso 1 calc R .
H10C H 0.0722(9) 0.7747(95) 0.4753(17) 0.285 Uiso 1 calc R .
C11 C 0.1130(5) 0.7944(15) 0.3839(6) 0.273(10) Uani 1 d . .
H11A H 0.1133(44) 0.7010(15) 0.3813(23) 0.328 Uiso 1 calc R .
H11B H 0.1303(32) 0.8303(87) 0.3483(6) 0.328 Uiso 1 calc R .
H11C H 0.0700(14) 0.8245(100) 0.3796(26) 0.328 Uiso 1 calc R .
N3 N 0.1692(2) 0.4037(5) 0.4754(3) 0.0481(14) Uani 1 d . .
N4 N 0.1501(2) 0.3911(5) 0.4065(3) 0.0485(14) Uani 1 d . .
C12 C 0.1229(3) 0.3615(6) 0.5032(3) 0.051(2) Uani 1 d . .
C13 C 0.0729(3) 0.3233(6) 0.4516(4) 0.058(2) Uani 1 d . .
H13 H 0.0339(3) 0.2910(6) 0.4567(4) 0.070 Uiso 1 calc R .
C14 C 0.0906(3) 0.3412(5) 0.3914(3) 0.044(2) Uani 1 d . .
C15 C 0.1299(4) 0.3601(8) 0.5780(4) 0.074(2) Uani 1 d . .
C16 C 0.1849(6) 0.4450(13) 0.6113(4) 0.188(5) Uani 1 d . .
H16A H 0.1783(19) 0.5318(21) 0.5935(28) 0.226 Uiso 1 calc R .
H16B H 0.2238(7) 0.4105(43) 0.6027(33) 0.226 Uiso 1 calc R .
H16C H 0.1875(24) 0.4470(62) 0.6588(6) 0.226 Uiso 1 calc R .
C17 C 0.1432(6) 0.2268(10) 0.6041(5) 0.188(6) Uani 1 d . .
H17A H 0.1754(26) 0.1881(28) 0.5845(29) 0.226 Uiso 1 calc R .
H17B H 0.1049(10) 0.1757(21) 0.5929(32) 0.226 Uiso 1 calc R .
H17C H 0.1581(34) 0.2298(11) 0.6521(6) 0.226 Uiso 1 calc R .
C18 C 0.0727(5) 0.4203(11) 0.5954(5) 0.177(5) Uani 1 d . .
H18A H 0.0667(20) 0.5065(27) 0.5768(30) 0.212 Uiso 1 calc R .
H18B H 0.0787(15) 0.4249(63) 0.6433(5) 0.212 Uiso 1 calc R .
H18C H 0.0357(7) 0.3683(38) 0.5772(30) 0.212 Uiso 1 calc R .
C19 C 0.0573(3) 0.3135(7) 0.3207(3) 0.056(2) Uani 1 d . .
C20 C 0.0978(4) 0.2272(9) 0.2890(4) 0.131(4) Uani 1 d . .
H20A H 0.1347(14) 0.2746(18) 0.2830(25) 0.158 Uiso 1 calc R .
H20B H 0.0738(9) 0.1982(44) 0.2460(13) 0.158 Uiso 1 calc R .
H20C H 0.1112(22) 0.1532(28) 0.3173(14) 0.158 Uiso 1 calc R .
C21 C -0.0061(3) 0.2441(9) 0.3189(4) 0.132(4) Uani 1 d . .
H21A H 0.0021(4) 0.1598(23) 0.3394(25) 0.158 Uiso 1 calc R .
H21B H -0.0290(12) 0.2343(48) 0.2732(5) 0.158 Uiso 1 calc R .
H21C H -0.0311(11) 0.2948(27) 0.3432(23) 0.158 Uiso 1 calc R .
C22 C 0.0431(4) 0.4404(8) 0.2834(4) 0.134(4) Uani 1 d . .
H22A H 0.0222(23) 0.4232(9) 0.2375(8) 0.161 Uiso 1 calc R .
H22B H 0.0822(5) 0.4864(25) 0.2847(23) 0.161 Uiso 1 calc R .
H22C H 0.0157(21) 0.4923(23) 0.3042(16) 0.161 Uiso 1 calc R .
N5 N 0.2754(2) 0.3736(5) 0.3614(3) 0.0476(14) Uani 1 d . .
N6 N 0.2504(2) 0.4919(5) 0.3364(3) 0.0468(14) Uani 1 d . .
C23 C 0.3030(3) 0.3187(6) 0.3156(4) 0.050(2) Uani 1 d . .
C24 C 0.2951(3) 0.4012(6) 0.2607(4) 0.054(2) Uani 1 d . .
H24 H 0.3092(3) 0.3862(6) 0.2215(4) 0.065 Uiso 1 calc R .
C25 C 0.2623(3) 0.5112(6) 0.2750(3) 0.048(2) Uani 1 d . .
C26 C 0.3364(3) 0.1891(7) 0.3273(4) 0.063(2) Uani 1 d . .
C27 C 0.2923(4) 0.0883(6) 0.3486(4) 0.098(3) Uani 1 d . .
H27A H 0.2546(10) 0.0782(31) 0.3134(10) 0.117 Uiso 1 calc R .
H27B H 0.2804(17) 0.1172(22) 0.3889(13) 0.117 Uiso 1 calc R .
H27C H 0.3141(8) 0.0063(13) 0.3568(22) 0.117 Uiso 1 calc R .
C28 C 0.3958(3) 0.2035(7) 0.3819(5) 0.113(3) Uani 1 d . .
H28A H 0.4171(12) 0.1209(13) 0.3899(17) 0.136 Uiso 1 calc R .
H28B H 0.3844(4) 0.2326(44) 0.4224(8) 0.136 Uiso 1 calc R .
H28C H 0.4237(10) 0.2660(35) 0.3684(11) 0.136 Uiso 1 calc R .
C29 C 0.3530(4) 0.1402(8) 0.2630(4) 0.120(3) Uani 1 d . .
H29A H 0.3153(6) 0.1392(46) 0.2275(8) 0.144 Uiso 1 calc R .
H29B H 0.3701(23) 0.0536(20) 0.2699(9) 0.144 Uiso 1 calc R .
H29C H 0.3842(17) 0.1969(28) 0.2509(14) 0.144 Uiso 1 calc R .
C30 C 0.2431(3) 0.6344(6) 0.2367(4) 0.058(2) Uani 1 d . .
C31 C 0.1728(4) 0.6396(8) 0.2117(5) 0.136(4) Uani 1 d . .
H31A H 0.1588(5) 0.5643(31) 0.1844(23) 0.163 Uiso 1 calc R .
H31B H 0.1615(4) 0.7170(31) 0.1853(25) 0.163 Uiso 1 calc R .
H31C H 0.1525(4) 0.6409(56) 0.2491(5) 0.163 Uiso 1 calc R .
C32 C 0.2748(4) 0.6401(8) 0.1776(5) 0.129(4) Uani 1 d . .
H32A H 0.3203(5) 0.6438(50) 0.1937(5) 0.155 Uiso 1 calc R .
H32B H 0.2606(20) 0.7164(28) 0.1513(15) 0.155 Uiso 1 calc R .
H32C H 0.2637(20) 0.5639(26) 0.1503(14) 0.155 Uiso 1 calc R .
C33 C 0.2675(5) 0.7486(7) 0.2808(4) 0.129(4) Uani 1 d . .
H33A H 0.2461(18) 0.7523(30) 0.3173(15) 0.155 Uiso 1 calc R .
H33B H 0.2594(23) 0.8274(8) 0.2549(8) 0.155 Uiso 1 calc R .
H33C H 0.3126(6) 0.7392(26) 0.2982(21) 0.155 Uiso 1 calc R .
N7 N 0.3542(2) 0.3642(5) 0.5434(3) 0.0520(14) Uani 1 d . .
N8 N 0.2975(2) 0.3402(5) 0.5036(3) 0.0535(14) Uani 1 d . .
N9 N 0.2795(3) 0.2189(6) 0.5116(3) 0.082(2) Uani 1 d . .
N10 N 0.3248(3) 0.1619(5) 0.5579(3) 0.078(2) Uani 1 d . .
C34 C 0.3701(3) 0.2530(7) 0.5761(3) 0.050(2) Uani 1 d . .
C35 C 0.4292(3) 0.2310(7) 0.6263(3) 0.051(2) Uani 1 d . .
C36 C 0.4732(3) 0.3289(7) 0.6421(4) 0.064(2) Uani 1 d . .
H36 H 0.4656(3) 0.4095(7) 0.6210(4) 0.077 Uiso 1 calc R .
C37 C 0.5288(4) 0.3074(9) 0.6895(4) 0.084(2) Uani 1 d . .
H37 H 0.5586(4) 0.3742(9) 0.7004(4) 0.101 Uiso 1 calc R .
C38 C 0.5408(4) 0.1894(10) 0.7207(4) 0.085(3) Uani 1 d . .
H38 H 0.5785(4) 0.1763(10) 0.7526(4) 0.102 Uiso 1 calc R .
C39 C 0.4978(4) 0.0914(9) 0.7051(5) 0.097(3) Uani 1 d . .
H39 H 0.5064(4) 0.0105(9) 0.7257(5) 0.116 Uiso 1 calc R .
C40 C 0.4412(4) 0.1118(7) 0.6586(4) 0.077(2) Uani 1 d . .
H40 H 0.4111(4) 0.0454(7) 0.6489(4) 0.092 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Ti1 N5 132.6(2) . . ?
N2 Ti1 N1 40.5(2) . . ?
N5 Ti1 N1 111.6(2) . . ?
N2 Ti1 N3 91.9(2) . . ?
N5 Ti1 N3 129.8(2) . . ?
N1 Ti1 N3 118.2(2) . . ?
N2 Ti1 N4 102.6(2) . . ?
N5 Ti1 N4 99.0(2) . . ?
N1 Ti1 N4 142.6(2) . . ?
N3 Ti1 N4 40.2(2) . . ?
N2 Ti1 N6 95.4(2) . . ?
N5 Ti1 N6 40.0(2) . . ?
N1 Ti1 N6 93.5(2) . . ?
N3 Ti1 N6 136.7(2) . . ?
N4 Ti1 N6 96.7(2) . . ?
N2 Ti1 N8 121.4(2) . . ?
N5 Ti1 N8 88.4(2) . . ?
N1 Ti1 N8 91.7(2) . . ?
N3 Ti1 N8 84.6(2) . . ?
N4 Ti1 N8 110.6(2) . . ?
N6 Ti1 N8 125.5(2) . . ?
C1 N1 N2 108.4(5) . . ?
C1 N1 Ti1 175.6(4) . . ?
N2 N1 Ti1 68.9(3) . . ?
C3 N2 N1 109.1(5) . . ?
C3 N2 Ti1 176.8(4) . . ?
N1 N2 Ti1 70.6(3) . . ?
N1 C1 C2 107.9(5) . . ?
N1 C1 C4 122.1(6) . . ?
C2 C1 C4 130.0(6) . . ?
C3 C2 C1 107.3(5) . . ?
N2 C3 C2 107.4(5) . . ?
N2 C3 C8 122.0(6) . . ?
C2 C3 C8 130.6(6) . . ?
C1 C4 C7 110.2(5) . . ?
C1 C4 C6 109.4(5) . . ?
C7 C4 C6 110.7(6) . . ?
C1 C4 C5 107.7(6) . . ?
C7 C4 C5 109.4(6) . . ?
C6 C4 C5 109.4(6) . . ?
C11 C8 C9 112.6(10) . . ?
C11 C8 C10 103.0(10) . . ?
C9 C8 C10 109.7(9) . . ?
C11 C8 C3 111.2(7) . . ?
C9 C8 C3 111.4(6) . . ?
C10 C8 C3 108.6(6) . . ?
C12 N3 N4 109.0(5) . . ?
C12 N3 Ti1 177.9(5) . . ?
N4 N3 Ti1 69.9(3) . . ?
C14 N4 N3 108.7(5) . . ?
C14 N4 Ti1 178.0(4) . . ?
N3 N4 Ti1 69.8(3) . . ?
N3 C12 C13 107.3(6) . . ?
N3 C12 C15 121.6(7) . . ?
C13 C12 C15 131.1(7) . . ?
C12 C13 C14 108.7(5) . . ?
N4 C14 C13 106.4(6) . . ?
N4 C14 C19 121.5(6) . . ?
C13 C14 C19 132.1(6) . . ?
C17 C15 C18 113.8(8) . . ?
C17 C15 C16 107.7(9) . . ?
C18 C15 C16 105.1(8) . . ?
C17 C15 C12 110.2(7) . . ?
C18 C15 C12 109.7(7) . . ?
C16 C15 C12 110.2(7) . . ?
C14 C19 C20 109.5(6) . . ?
C14 C19 C22 109.0(6) . . ?
C20 C19 C22 111.6(7) . . ?
C14 C19 C21 110.2(6) . . ?
C20 C19 C21 108.5(7) . . ?
C22 C19 C21 108.1(6) . . ?
C23 N5 N6 108.0(5) . . ?
C23 N5 Ti1 176.4(4) . . ?
N6 N5 Ti1 71.8(3) . . ?
C25 N6 N5 109.5(5) . . ?
C25 N6 Ti1 175.7(4) . . ?
N5 N6 Ti1 68.1(3) . . ?
N5 C23 C24 108.3(5) . . ?
N5 C23 C26 122.1(6) . . ?
C24 C23 C26 129.6(7) . . ?
C23 C24 C25 107.6(6) . . ?
N6 C25 C24 106.6(6) . . ?
N6 C25 C30 121.5(6) . . ?
C24 C25 C30 131.9(7) . . ?
C28 C26 C23 109.1(6) . . ?
C28 C26 C29 110.4(6) . . ?
C23 C26 C29 110.5(6) . . ?
C28 C26 C27 109.4(7) . . ?
C23 C26 C27 109.8(5) . . ?
C29 C26 C27 107.6(7) . . ?
C31 C30 C25 110.5(6) . . ?
C31 C30 C33 111.8(7) . . ?
C25 C30 C33 109.2(6) . . ?
C31 C30 C32 109.2(7) . . ?
C25 C30 C32 109.3(6) . . ?
C33 C30 C32 106.8(6) . . ?
N8 N7 C34 104.3(5) . . ?
N9 N8 N7 110.7(5) . . ?
N9 N8 Ti1 119.7(5) . . ?
N7 N8 Ti1 129.6(4) . . ?
N8 N9 N10 108.2(5) . . ?
N9 N10 C34 105.2(5) . . ?
N10 C34 N7 111.6(6) . . ?
N10 C34 C35 123.5(7) . . ?
N7 C34 C35 124.9(6) . . ?
C36 C35 C40 119.5(7) . . ?
C36 C35 C34 119.9(7) . . ?
C40 C35 C34 120.6(7) . . ?
C35 C36 C37 119.6(7) . . ?
C38 C37 C36 120.9(8) . . ?
C37 C38 C39 120.1(8) . . ?
C38 C39 C40 119.9(8) . . ?
C39 C40 C35 120.1(7) . . ?
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 1.984(5) . ?
Ti1 N5 1.990(5) . ?
Ti1 N1 2.006(5) . ?
Ti1 N3 2.006(5) . ?
Ti1 N4 2.008(5) . ?
Ti1 N6 2.037(6) . ?
Ti1 N8 2.104(5) . ?
N1 C1 1.338(7) . ?
N1 N2 1.381(5) . ?
N2 C3 1.350(6) . ?
C1 C2 1.402(7) . ?
C1 C4 1.501(8) . ?
C2 C3 1.386(7) . ?
C3 C8 1.510(8) . ?
C4 C7 1.516(8) . ?
C4 C6 1.520(8) . ?
C4 C5 1.526(9) . ?
C8 C11 1.443(11) . ?
C8 C9 1.435(9) . ?
C8 C10 1.469(11) . ?
N3 C12 1.323(7) . ?
N3 N4 1.381(6) . ?
N4 C14 1.348(7) . ?
C12 C13 1.382(8) . ?
C12 C15 1.500(9) . ?
C13 C14 1.379(8) . ?
C14 C19 1.487(8) . ?
C15 C17 1.473(10) . ?
C15 C18 1.487(10) . ?
C15 C16 1.503(11) . ?
C19 C20 1.488(9) . ?
C19 C22 1.505(9) . ?
C19 C21 1.531(8) . ?
N5 C23 1.338(7) . ?
N5 N6 1.380(6) . ?
N6 C25 1.348(7) . ?
C23 C24 1.384(8) . ?
C23 C26 1.504(8) . ?
C24 C25 1.395(8) . ?
C25 C30 1.495(8) . ?
C26 C28 1.503(9) . ?
C26 C29 1.521(9) . ?
C26 C27 1.530(9) . ?
C30 C31 1.485(9) . ?
C30 C33 1.499(9) . ?
C30 C32 1.513(9) . ?
N7 N8 1.327(6) . ?
N7 C34 1.329(7) . ?
N8 N9 1.325(6) . ?
N9 N10 1.332(7) . ?
N10 C34 1.342(7) . ?
C34 C35 1.461(8) . ?
C35 C36 1.367(8) . ?
C35 C40 1.386(8) . ?
C36 C37 1.378(9) . ?
C37 C38 1.365(9) . ?
C38 C39 1.355(10) . ?
C39 C40 1.383(9) . ?
