#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:51:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179309 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320677.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_4320677
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            'C30 H50 N10 Ti'
_chemical_formula_weight         598.70
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.6160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   33.981(2)
_cell_length_b                   16.2356(8)
_cell_length_c                   23.0511(11)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    295(2)
_cell_volume                     10829.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELX-97
_computing_structure_refinement  SHELX-97
_computing_structure_solution    SHELX-97
_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  0.054
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52110
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00000(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   0.910
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_obs          0.0555
_refine_ls_shift/esd_max         -0.690
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0926P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1676
_refine_ls_wR_factor_obs         0.1366
_reflns_number_observed          6085
_reflns_number_total             11478
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0109389_1.cif
_cod_data_source_block           pztz(1)
_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^)+(0.0926P)^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^)+(0.0926P)^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_original_cell_volume        10829.9(9)
_cod_database_code               4320677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.327323(15) 0.30950(3) 0.21997(2) 0.03887(15) Uani 1 d . .
N1 N 0.34109(7) 0.37080(13) 0.15639(10) 0.0442(5) Uani 1 d . .
N2 N 0.30368(7) 0.40712(14) 0.15344(11) 0.0461(5) Uani 1 d . .
C1 C 0.35265(9) 0.4139(2) 0.11794(12) 0.0437(6) Uani 1 d . .
C2 C 0.32203(9) 0.4798(2) 0.09011(14) 0.0524(7) Uani 1 d . .
H2 H 0.32163(9) 0.5201(2) 0.06109(14) 0.063 Uiso 1 calc R .
C3 C 0.29216(9) 0.4739(2) 0.11414(13) 0.0478(7) Uani 1 d . .
C4 C 0.39226(9) 0.3880(2) 0.10992(14) 0.0509(7) Uani 1 d . .
C5 C 0.38876(11) 0.2956(2) 0.0957(2) 0.0726(10) Uani 1 d . .
H5A H 0.4146(4) 0.2782(3) 0.0926(9) 0.087 Uiso 1 calc R .
H5B H 0.3606(3) 0.2841(2) 0.0535(5) 0.087 Uiso 1 calc R .
H5C H 0.3889(6) 0.2664(2) 0.1321(5) 0.087 Uiso 1 calc R .
C6 C 0.38927(12) 0.4334(2) 0.0496(2) 0.0800(11) Uani 1 d . .
H6A H 0.4131(5) 0.4136(9) 0.0425(7) 0.096 Uiso 1 calc R .
H6B H 0.3933(7) 0.4914(3) 0.0590(4) 0.096 Uiso 1 calc R .
H6C H 0.3596(3) 0.4236(10) 0.0094(3) 0.096 Uiso 1 calc R .
C7 C 0.43792(10) 0.4086(2) 0.1752(2) 0.0736(10) Uani 1 d . .
H7A H 0.46319(10) 0.3897(10) 0.1712(4) 0.088 Uiso 1 calc R .
H7B H 0.4390(3) 0.3819(9) 0.2132(2) 0.088 Uiso 1 calc R .
H7C H 0.4402(3) 0.4671(2) 0.1822(5) 0.088 Uiso 1 calc R .
C8 C 0.25364(11) 0.5298(2) 0.1045(2) 0.0644(9) Uani 1 d . .
C9 C 0.26952(13) 0.5719(2) 0.1732(2) 0.0894(12) Uani 1 d . .
H9A H 0.2443(2) 0.6025(11) 0.1700(4) 0.107 Uiso 1 calc R .
H9B H 0.2947(5) 0.6085(10) 0.1844(6) 0.107 Uiso 1 calc R .
H9C H 0.2795(7) 0.5308(2) 0.2081(3) 0.107 Uiso 1 calc R .
C10 C 0.21061(11) 0.4782(3) 0.0839(2) 0.0957(13) Uani 1 d . .
H10A H 0.1863(3) 0.5133(3) 0.0791(11) 0.115 Uiso 1 calc R .
H10B H 0.2178(2) 0.4376(9) 0.1184(6) 0.115 Uiso 1 calc R .
H10C H 0.2007(5) 0.4511(11) 0.0414(6) 0.115 Uiso 1 calc R .
C11 C 0.2432(2) 0.5947(3) 0.0506(2) 0.118(2) Uani 1 d . .
H11A H 0.2708(3) 0.6257(11) 0.0637(7) 0.141 Uiso 1 calc R .
H11B H 0.2196(7) 0.6312(10) 0.0464(10) 0.141 Uiso 1 calc R .
H11C H 0.2328(9) 0.5683(3) 0.0076(3) 0.141 Uiso 1 calc R .
N3 N 0.35931(7) 0.39465(14) 0.29714(10) 0.0462(5) Uani 1 d . .
N4 N 0.31799(7) 0.37092(13) 0.28795(11) 0.0461(5) Uani 1 d . .
C12 C 0.37846(9) 0.4503(2) 0.34658(13) 0.0479(7) Uani 1 d . .
C13 C 0.34846(10) 0.4626(2) 0.37020(14) 0.0566(8) Uani 1 d . .
H13 H 0.35299(10) 0.4983(2) 0.40472(14) 0.068 Uiso 1 calc R .
C14 C 0.31073(9) 0.4115(2) 0.33254(13) 0.0472(7) Uani 1 d . .
C15 C 0.42401(11) 0.4902(2) 0.3665(2) 0.0650(9) Uani 1 d . .
C16 C 0.44043(12) 0.5447(2) 0.4287(2) 0.0948(13) Uani 1 d . .
H16A H 0.4181(4) 0.5875(8) 0.4182(4) 0.114 Uiso 1 calc R .
H16B H 0.4696(4) 0.5690(11) 0.4411(7) 0.114 Uiso 1 calc R .
H16C H 0.4439(7) 0.5122(3) 0.4658(4) 0.114 Uiso 1 calc R .
C17 C 0.45884(12) 0.4247(3) 0.3797(2) 0.116(2) Uani 1 d . .
H17A H 0.4875(3) 0.4501(3) 0.3909(13) 0.140 Uiso 1 calc R .
H17B H 0.4477(4) 0.3914(10) 0.3397(5) 0.140 Uiso 1 calc R .
H17C H 0.4636(7) 0.3909(10) 0.4170(9) 0.140 Uiso 1 calc R .
C18 C 0.4164(2) 0.5441(3) 0.3062(2) 0.127(2) Uani 1 d . .
H18A H 0.4448(3) 0.5710(15) 0.3180(6) 0.152 Uiso 1 calc R .
H18B H 0.3932(7) 0.5848(12) 0.2962(10) 0.152 Uiso 1 calc R .
H18C H 0.4065(10) 0.5101(4) 0.2668(5) 0.152 Uiso 1 calc R .
C19 C 0.26779(10) 0.3968(2) 0.33475(15) 0.0578(8) Uani 1 d . .
C20 C 0.27170(12) 0.4408(2) 0.3956(2) 0.0860(11) Uani 1 d . .
H20A H 0.2460(4) 0.4258(10) 0.3999(7) 0.103 Uiso 1 calc R .
H20B H 0.2715(7) 0.4992(2) 0.3892(5) 0.103 Uiso 1 calc R .
H20C H 0.3000(4) 0.4251(10) 0.4362(2) 0.103 Uiso 1 calc R .
C21 C 0.26343(14) 0.3046(2) 0.3425(2) 0.0985(13) Uani 1 d . .
H21A H 0.2631(8) 0.2757(3) 0.3059(7) 0.118 Uiso 1 calc R .
H21B H 0.2353(4) 0.2938(3) 0.3414(12) 0.118 Uiso 1 calc R .
H21C H 0.2892(4) 0.2862(3) 0.3852(5) 0.118 Uiso 1 calc R .
C22 C 0.22605(11) 0.4264(3) 0.2698(2) 0.0983(13) Uani 1 d . .
H22A H 0.19857(11) 0.4103(13) 0.2690(6) 0.118 Uiso 1 calc R .
H22B H 0.2259(4) 0.4024(11) 0.2316(2) 0.118 Uiso 1 calc R .
H22C H 0.2271(4) 0.4853(3) 0.2674(6) 0.118 Uiso 1 calc R .
N5 N 0.38560(7) 0.23684(14) 0.26293(11) 0.0467(5) Uani 1 d . .
N6 N 0.36044(7) 0.21471(14) 0.29136(12) 0.0496(6) Uani 1 d . .
N7 N 0.42953(9) 0.1564(2) 0.35145(13) 0.0673(7) Uani 1 d . .
C23 C 0.42691(9) 0.2004(2) 0.3007(2) 0.0527(7) Uani 1 d . .
C24 C 0.46452(10) 0.2067(2) 0.2863(2) 0.0725(10) Uani 1 d . .
H24A H 0.4873(3) 0.2452(9) 0.3173(7) 0.087 Uiso 1 calc R .
H24B H 0.45202(15) 0.2253(11) 0.2404(4) 0.087 Uiso 1 calc R .
H24C H 0.4786(4) 0.1536(3) 0.2920(9) 0.087 Uiso 1 calc R .
C25 C 0.38788(11) 0.1676(2) 0.3441(2) 0.0603(8) Uani 1 d . .
C26 C 0.37319(14) 0.1306(3) 0.3893(2) 0.0998(13) Uani 1 d . .
H26A H 0.3974(4) 0.1373(13) 0.4360(2) 0.120 Uiso 1 calc R .
H26B H 0.3669(8) 0.0730(4) 0.3791(8) 0.120 Uiso 1 calc R .
H26C H 0.3458(5) 0.1578(10) 0.3816(9) 0.120 Uiso 1 calc R .
N8 N 0.26419(7) 0.25022(15) 0.17214(12) 0.0553(6) Uani 1 d . .
N9 N 0.28894(7) 0.22503(14) 0.14361(11) 0.0473(6) Uani 1 d . .
N10 N 0.21901(8) 0.1735(2) 0.08213(13) 0.0725(8) Uani 1 d . .
C27 C 0.22251(10) 0.2180(2) 0.1338(2) 0.0678(9) Uani 1 d . .
C28 C 0.18418(12) 0.2274(3) 0.1474(2) 0.131(2) Uani 1 d . .
H28A H 0.1675(6) 0.1765(6) 0.1375(14) 0.157 Uiso 1 calc R .
H28B H 0.1636(6) 0.2703(12) 0.1191(11) 0.157 Uiso 1 calc R .
H28C H 0.19692(14) 0.2415(18) 0.1944(4) 0.157 Uiso 1 calc R .
C29 C 0.26063(9) 0.1807(2) 0.08976(14) 0.0499(7) Uani 1 d . .
C30 C 0.27399(10) 0.1440(2) 0.04323(15) 0.0672(9) Uani 1 d . .
H30A H 0.2543(4) 0.1654(9) -0.0019(3) 0.081 Uiso 1 calc R .
H30B H 0.2708(6) 0.0852(2) 0.0426(7) 0.081 Uiso 1 calc R .
H30C H 0.3055(2) 0.1578(10) 0.0591(6) 0.081 Uiso 1 calc R .
Ti2 Ti 0.5000 0.92592(4) 0.2500 0.0469(2) Uani 1 d S .
N11 N 0.46563(8) 0.83731(15) 0.17797(12) 0.0584(6) Uani 1 d . .
N12 N 0.50356(8) 0.86294(15) 0.17705(12) 0.0573(6) Uani 1 d . .
C31 C 0.44164(12) 0.7853(2) 0.1267(2) 0.0674(9) Uani 1 d . .
C32 C 0.46479(13) 0.7769(2) 0.0923(2) 0.0742(10) Uani 1 d . .
H32 H 0.45592(13) 0.7438(2) 0.0545(2) 0.089 Uiso 1 calc R .
C33 C 0.50356(11) 0.8269(2) 0.1245(2) 0.0612(8) Uani 1 d . .
C34 C 0.39772(15) 0.7451(3) 0.1152(2) 0.0865(11) Uani 1 d . .
C35 C 0.3678(2) 0.8090(4) 0.1222(3) 0.153(2) Uani 1 d . .
H35A H 0.3611(10) 0.8529(11) 0.0905(12) 0.183 Uiso 1 calc R .
H35B H 0.3840(5) 0.8305(15) 0.1678(5) 0.183 Uiso 1 calc R .
H35C H 0.3395(5) 0.7838(6) 0.1129(17) 0.183 Uiso 1 calc R .
C36 C 0.4112(2) 0.6807(3) 0.1696(3) 0.162(2) Uani 1 d . .
H36A H 0.3840(2) 0.6541(16) 0.1631(11) 0.195 Uiso 1 calc R .
H36B H 0.4275(11) 0.7064(4) 0.2137(3) 0.195 Uiso 1 calc R .
H36C H 0.4309(10) 0.6405(12) 0.1668(12) 0.195 Uiso 1 calc R .
C37 C 0.3710(2) 0.7064(4) 0.0460(2) 0.170(3) Uani 1 d . .
H37A H 0.3622(11) 0.7481(5) 0.0118(2) 0.204 Uiso 1 calc R .
H37B H 0.3438(7) 0.6804(21) 0.0402(8) 0.204 Uiso 1 calc R .
H37C H 0.3899(5) 0.6659(16) 0.0416(7) 0.204 Uiso 1 calc R .
C38 C 0.54044(13) 0.8457(2) 0.1086(2) 0.0732(9) Uani 1 d . .
C39 C 0.58769(14) 0.8231(3) 0.1701(2) 0.120(2) Uani 1 d . .
H39A H 0.6113(2) 0.8351(16) 0.1602(6) 0.144 Uiso 1 calc R .
H39B H 0.5883(3) 0.7655(4) 0.1797(8) 0.144 Uiso 1 calc R .
H39C H 0.5932(4) 0.8546(12) 0.2089(4) 0.144 Uiso 1 calc R .
C40 C 0.5330(2) 0.7944(3) 0.0484(2) 0.122(2) Uani 1 d . .
H40A H 0.5569(6) 0.8064(13) 0.0393(9) 0.147 Uiso 1 calc R .
H40B H 0.5034(4) 0.8075(12) 0.0090(4) 0.147 Uiso 1 calc R .
H40C H 0.5339(9) 0.7370(3) 0.0589(6) 0.147 Uiso 1 calc R .
C41 C 0.5394(2) 0.9359(2) 0.0931(3) 0.121(2) Uani 1 d . .
H41A H 0.5628(6) 0.9477(4) 0.0829(14) 0.145 Uiso 1 calc R .
H41B H 0.5451(9) 0.9676(3) 0.1319(5) 0.145 Uiso 1 calc R .
H41C H 0.5096(4) 0.9499(4) 0.0546(9) 0.145 Uiso 1 calc R .
N13 N 0.46010(7) 1.01405(14) 0.17704(12) 0.0525(6) Uani 1 d . .
N14 N 0.44086(7) 0.99487(15) 0.21507(12) 0.0544(6) Uani 1 d . .
N15 N 0.38878(8) 1.0629(2) 0.12249(14) 0.0684(7) Uani 1 d . .
C42 C 0.42787(10) 1.0531(2) 0.1225(2) 0.0567(8) Uani 1 d . .
C43 C 0.43479(12) 1.0822(2) 0.0669(2) 0.0807(10) Uani 1 d . .
H43A H 0.4221(6) 1.1365(5) 0.0529(7) 0.097 Uiso 1 calc R .
H43B H 0.4195(6) 1.0452(7) 0.0288(4) 0.097 Uiso 1 calc R .
H43C H 0.46723(13) 1.0835(12) 0.0833(4) 0.097 Uiso 1 calc R .
C44 C 0.39777(9) 1.0255(2) 0.1802(2) 0.0573(8) Uani 1 d . .
C45 C 0.36481(11) 1.0195(2) 0.2037(2) 0.0813(11) Uani 1 d . .
H45A H 0.3510(5) 1.0724(4) 0.1999(10) 0.098 Uiso 1 calc R .
H45B H 0.3809(2) 1.0020(12) 0.2504(4) 0.098 Uiso 1 calc R .
H45C H 0.3411(4) 0.9803(10) 0.1762(7) 0.098 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
N4 Ti1 N1 120.71(9) . . ?
N4 Ti1 N2 92.26(9) . . ?
N1 Ti1 N2 39.30(7) . . ?
N4 Ti1 N3 39.01(8) . . ?
N1 Ti1 N3 94.47(9) . . ?
N2 Ti1 N3 87.11(9) . . ?
N4 Ti1 N5 114.38(9) . . ?
N1 Ti1 N5 95.81(8) . . ?
N2 Ti1 N5 134.63(8) . . ?
N3 Ti1 N5 91.73(9) . . ?
N4 Ti1 N9 134.69(8) . . ?
N1 Ti1 N9 89.53(9) . . ?
N2 Ti1 N9 92.92(9) . . ?
N3 Ti1 N9 173.66(8) . . ?
N5 Ti1 N9 92.75(9) . . ?
N4 Ti1 N8 95.90(8) . . ?
N1 Ti1 N8 114.41(9) . . ?
N2 Ti1 N8 94.06(9) . . ?
N3 Ti1 N8 134.84(8) . . ?
N5 Ti1 N8 117.25(10) . . ?
N9 Ti1 N8 38.83(8) . . ?
N4 Ti1 N6 89.51(9) . . ?
N1 Ti1 N6 134.26(8) . . ?
N2 Ti1 N6 172.26(8) . . ?
N3 Ti1 N6 89.53(9) . . ?
N5 Ti1 N6 38.47(7) . . ?
N9 Ti1 N6 91.19(9) . . ?
N8 Ti1 N6 93.26(9) . . ?
C1 N1 N2 109.2(2) . . ?
C1 N1 Ti1 176.1(2) . . ?
N2 N1 Ti1 71.72(13) . . ?
C3 N2 N1 108.6(2) . . ?
C3 N2 Ti1 174.6(2) . . ?
N1 N2 Ti1 68.97(13) . . ?
N1 C1 C2 107.4(2) . . ?
N1 C1 C4 121.6(2) . . ?
C2 C1 C4 131.0(2) . . ?
C3 C2 C1 106.7(2) . . ?
N2 C3 C2 108.1(2) . . ?
N2 C3 C8 120.8(3) . . ?
C2 C3 C8 131.1(3) . . ?
C1 C4 C5 109.0(2) . . ?
C1 C4 C6 109.8(2) . . ?
C5 C4 C6 108.5(3) . . ?
C1 C4 C7 109.2(2) . . ?
C5 C4 C7 110.6(3) . . ?
C6 C4 C7 109.8(2) . . ?
C3 C8 C11 110.4(3) . . ?
C3 C8 C9 107.8(2) . . ?
C11 C8 C9 109.8(3) . . ?
C3 C8 C10 109.3(3) . . ?
C11 C8 C10 110.5(3) . . ?
C9 C8 C10 109.0(3) . . ?
C12 N3 N4 109.1(2) . . ?
C12 N3 Ti1 177.9(2) . . ?
N4 N3 Ti1 68.95(12) . . ?
C14 N4 N3 109.2(2) . . ?
C14 N4 Ti1 178.7(2) . . ?
N3 N4 Ti1 72.04(12) . . ?
N3 C12 C13 107.6(2) . . ?
N3 C12 C15 121.1(2) . . ?
C13 C12 C15 131.3(3) . . ?
C14 C13 C12 107.1(2) . . ?
N4 C14 C13 106.9(2) . . ?
N4 C14 C19 121.1(2) . . ?
C13 C14 C19 132.0(2) . . ?
C17 C15 C12 109.4(3) . . ?
C17 C15 C16 111.2(3) . . ?
C12 C15 C16 110.4(2) . . ?
C17 C15 C18 109.0(3) . . ?
C12 C15 C18 107.9(3) . . ?
C16 C15 C18 108.8(3) . . ?
C22 C19 C14 109.9(3) . . ?
C22 C19 C20 110.5(3) . . ?
C14 C19 C20 109.9(2) . . ?
C22 C19 C21 109.4(3) . . ?
C14 C19 C21 108.4(3) . . ?
C20 C19 C21 108.7(3) . . ?
C23 N5 N6 106.1(2) . . ?
C23 N5 Ti1 168.8(2) . . ?
N6 N5 Ti1 72.32(13) . . ?
C25 N6 N5 106.0(2) . . ?
C25 N6 Ti1 167.6(2) . . ?
N5 N6 Ti1 69.21(13) . . ?
C23 N7 C25 103.7(2) . . ?
N5 C23 N7 111.8(2) . . ?
N5 C23 C24 123.9(3) . . ?
N7 C23 C24 124.3(3) . . ?
N6 C25 N7 112.4(3) . . ?
N6 C25 C26 122.8(3) . . ?
N7 C25 C26 124.8(3) . . ?
C27 N8 N9 105.8(2) . . ?
C27 N8 Ti1 172.0(2) . . ?
N9 N8 Ti1 70.67(13) . . ?
C29 N9 N8 106.6(2) . . ?
C29 N9 Ti1 171.4(2) . . ?
N8 N9 Ti1 70.50(13) . . ?
C29 N10 C27 103.9(2) . . ?
N8 C27 N10 111.8(3) . . ?
N8 C27 C28 124.3(3) . . ?
N10 C27 C28 123.9(3) . . ?
N9 C29 N10 111.8(2) . . ?
N9 C29 C30 123.3(2) . . ?
N10 C29 C30 124.8(3) . . ?
N12 Ti2 N12 119.34(14) . 2_655 ?
N12 Ti2 N11 39.25(9) . . ?
N12 Ti2 N11 93.54(10) 2_655 . ?
N12 Ti2 N11 93.54(10) . 2_655 ?
N12 Ti2 N11 39.25(9) 2_655 2_655 ?
N11 Ti2 N11 90.25(14) . 2_655 ?
N12 Ti2 N14 97.37(9) . 2_655 ?
N12 Ti2 N14 114.87(9) 2_655 2_655 ?
N11 Ti2 N14 136.61(9) . 2_655 ?
N11 Ti2 N14 92.30(10) 2_655 2_655 ?
N12 Ti2 N14 114.87(9) . . ?
N12 Ti2 N14 97.37(9) 2_655 . ?
N11 Ti2 N14 92.30(10) . . ?
N11 Ti2 N14 136.61(9) 2_655 . ?
N14 Ti2 N14 114.16(13) 2_655 . ?
N12 Ti2 N13 136.19(9) . 2_655 ?
N12 Ti2 N13 88.47(9) 2_655 2_655 ?
N11 Ti2 N13 175.18(9) . 2_655 ?
N11 Ti2 N13 88.54(9) 2_655 2_655 ?
N14 Ti2 N13 38.83(8) 2_655 2_655 ?
N14 Ti2 N13 91.78(9) . 2_655 ?
N12 Ti2 N13 88.47(9) . . ?
N12 Ti2 N13 136.19(9) 2_655 . ?
N11 Ti2 N13 88.54(9) . . ?
N11 Ti2 N13 175.18(9) 2_655 . ?
N14 Ti2 N13 91.78(9) 2_655 . ?
N14 Ti2 N13 38.83(8) . . ?
N13 Ti2 N13 93.03(13) 2_655 . ?
C31 N11 N12 108.9(3) . . ?
C31 N11 Ti2 174.6(2) . . ?
N12 N11 Ti2 69.82(14) . . ?
C33 N12 N11 109.1(2) . . ?
C33 N12 Ti2 174.6(2) . . ?
N11 N12 Ti2 70.92(15) . . ?
N11 C31 C32 107.7(3) . . ?
N11 C31 C34 121.2(3) . . ?
C32 C31 C34 131.1(3) . . ?
C31 C32 C33 107.5(3) . . ?
N12 C33 C32 106.8(3) . . ?
N12 C33 C38 121.5(3) . . ?
C32 C33 C38 131.7(3) . . ?
C36 C34 C35 108.3(4) . . ?
C36 C34 C37 110.2(4) . . ?
C35 C34 C37 109.5(4) . . ?
C36 C34 C31 108.1(4) . . ?
C35 C34 C31 109.8(3) . . ?
C37 C34 C31 110.9(3) . . ?
C41 C38 C33 109.6(3) . . ?
C41 C38 C40 110.2(3) . . ?
C33 C38 C40 110.4(3) . . ?
C41 C38 C39 109.7(4) . . ?
C33 C38 C39 109.2(3) . . ?
C40 C38 C39 107.8(3) . . ?
C42 N13 N14 106.4(2) . . ?
C42 N13 Ti2 164.9(2) . . ?
N14 N13 Ti2 69.82(13) . . ?
C44 N14 N13 105.6(2) . . ?
C44 N14 Ti2 165.8(2) . . ?
N13 N14 Ti2 71.34(13) . . ?
C42 N15 C44 103.7(2) . . ?
N13 C42 N15 112.6(3) . . ?
N13 C42 C43 123.0(3) . . ?
N15 C42 C43 124.4(3) . . ?
N14 C44 N15 111.7(3) . . ?
N14 C44 C45 123.6(3) . . ?
N15 C44 C45 124.7(3) . . ?
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 N4 2.018(2) . ?
Ti1 N1 2.019(2) . ?
Ti1 N2 2.054(2) . ?
Ti1 N3 2.057(2) . ?
Ti1 N5 2.059(2) . ?
Ti1 N9 2.067(2) . ?
Ti1 N8 2.065(2) . ?
Ti1 N6 2.098(2) . ?
N1 C1 1.339(3) . ?
N1 N2 1.370(3) . ?
N2 C3 1.333(3) . ?
C1 C2 1.394(4) . ?
C1 C4 1.511(3) . ?
C2 C3 1.391(4) . ?
C3 C8 1.510(4) . ?
C4 C5 1.526(4) . ?
C4 C6 1.530(4) . ?
C4 C7 1.529(4) . ?
C8 C11 1.524(4) . ?
C8 C9 1.539(4) . ?
C8 C10 1.529(5) . ?
N3 C12 1.327(3) . ?
N3 N4 1.361(3) . ?
N4 C14 1.348(3) . ?
C12 C13 1.399(4) . ?
C12 C15 1.510(4) . ?
C13 C14 1.385(4) . ?
C14 C19 1.506(4) . ?
C15 C17 1.498(5) . ?
C15 C16 1.520(4) . ?
C15 C18 1.547(5) . ?
C19 C22 1.503(4) . ?
C19 C20 1.517(4) . ?
C19 C21 1.523(5) . ?
N5 C23 1.341(3) . ?
N5 N6 1.370(3) . ?
N6 C25 1.321(3) . ?
N7 C23 1.333(3) . ?
N7 C25 1.347(4) . ?
C23 C24 1.482(4) . ?
C25 C26 1.496(4) . ?
N8 C27 1.322(3) . ?
N8 N9 1.373(3) . ?
N9 C29 1.316(3) . ?
N10 C29 1.336(3) . ?
N10 C27 1.345(4) . ?
C27 C28 1.499(4) . ?
C29 C30 1.490(4) . ?
Ti2 N12 2.025(2) . ?
Ti2 N12 2.025(2) 2_655 ?
Ti2 N11 2.039(2) . ?
Ti2 N11 2.039(2) 2_655 ?
Ti2 N14 2.060(2) 2_655 ?
Ti2 N14 2.060(2) . ?
Ti2 N13 2.079(2) 2_655 ?
Ti2 N13 2.079(2) . ?
N11 C31 1.327(4) . ?
N11 N12 1.365(3) . ?
N12 C33 1.344(4) . ?
C31 C32 1.387(4) . ?
C31 C34 1.520(5) . ?
C32 C33 1.386(4) . ?
C33 C38 1.510(4) . ?
C34 C36 1.507(6) . ?
C34 C35 1.518(6) . ?
C34 C37 1.500(5) . ?
C38 C41 1.502(5) . ?
C38 C40 1.521(5) . ?
C38 C39 1.528(5) . ?
N13 C42 1.319(3) . ?
N13 N14 1.376(3) . ?
N14 C44 1.343(3) . ?
N15 C42 1.338(3) . ?
N15 C44 1.344(4) . ?
C42 C43 1.495(4) . ?
C44 C45 1.482(4) . ?
