#------------------------------------------------------------------------------
#$Date: 2016-04-05 22:05:03 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181771 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055244.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_7055244
loop_
_publ_author_name
'Ji, Xiangdong'
'Yao, Wei'
'Luo, Xuyang'
'Gao, Wei'
'Mu, Ying'
_publ_section_title
;
 Synthesis of Ti, Zr, and Hf complexes with a new tetra-azane ligand by
 one-pot HCl-elimination and their properties as catalysts for production
 of UHMWPE
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2071
_journal_paper_doi               10.1039/C5NJ02151K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C44.5 H49 Cl3 N4 Ti'
_chemical_formula_weight         794.13
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_audit_update_record
;
2015-12-01 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                100.5720(10)
_cell_angle_beta                 101.7320(10)
_cell_angle_gamma                104.8770(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7714(8)
_cell_length_b                   11.1493(8)
_cell_length_c                   19.3176(14)
_cell_measurement_reflns_used    3158
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.22
_cell_volume                     2126.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0227
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11488
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+1.1596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                6414
_reflns_number_total             8188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02151k2.cif
_cod_data_source_block           Complex_1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055242--7055246.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44.50 H49 Cl3 N4 Ti'
_cod_database_code               7055244
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
C1 C 0.8294(3) 0.3764(3) 0.27200(16) 0.0271(7) Uani 1 1 d .
C2 C 0.9527(3) 0.3589(4) 0.26993(18) 0.0380(8) Uani 1 1 d .
H2 H 0.9590 0.2971 0.2309 0.046 Uiso 1 1 calc R
C3 C 1.0656(4) 0.4319(4) 0.3249(2) 0.0511(11) Uani 1 1 d .
H3 H 1.1496 0.4207 0.3233 0.061 Uiso 1 1 calc R
C4 C 1.0561(4) 0.5219(5) 0.3826(2) 0.0578(12) Uani 1 1 d .
H4 H 1.1345 0.5743 0.4189 0.069 Uiso 1 1 calc R
C5 C 0.9353(4) 0.5356(4) 0.38735(18) 0.0444(10) Uani 1 1 d .
H5 H 0.9300 0.5968 0.4270 0.053 Uiso 1 1 calc R
C6 C 0.8191(3) 0.4590(3) 0.33351(16) 0.0289(7) Uani 1 1 d .
C7 C 0.6623(3) 0.5381(3) 0.38707(16) 0.0308(7) Uani 1 1 d .
C8 C 0.7032(4) 0.5380(4) 0.46025(17) 0.0447(10) Uani 1 1 d .
H8 H 0.7522 0.4823 0.4736 0.054 Uiso 1 1 calc R
C9 C 0.6731(4) 0.6184(4) 0.51375(19) 0.0549(11) Uani 1 1 d .
H9 H 0.7004 0.6163 0.5634 0.066 Uiso 1 1 calc R
C10 C 0.6038(4) 0.7014(4) 0.4957(2) 0.0516(11) Uani 1 1 d .
H10 H 0.5830 0.7559 0.5326 0.062 Uiso 1 1 calc R
C11 C 0.5651(4) 0.7045(3) 0.42403(19) 0.0408(9) Uani 1 1 d .
H11 H 0.5198 0.7634 0.4116 0.049 Uiso 1 1 calc R
C12 C 0.5915(3) 0.6218(3) 0.36891(16) 0.0299(7) Uani 1 1 d .
C13 C 0.5515(3) 0.6314(3) 0.29426(16) 0.0268(7) Uani 1 1 d .
H13 H 0.5329 0.7080 0.2876 0.032 Uiso 1 1 calc R
C14 C 0.5075(3) 0.5860(3) 0.16866(15) 0.0235(6) Uani 1 1 d .
C15 C 0.6096(3) 0.6254(3) 0.13531(17) 0.0274(7) Uani 1 1 d .
C16 C 0.5778(3) 0.6634(3) 0.07109(18) 0.0336(7) Uani 1 1 d .
H16 H 0.6449 0.6894 0.0470 0.040 Uiso 1 1 calc R
C17 C 0.4494(4) 0.6640(3) 0.04186(18) 0.0366(8) Uani 1 1 d .
H17 H 0.4293 0.6912 -0.0017 0.044 Uiso 1 1 calc R
C18 C 0.3510(3) 0.6251(3) 0.07575(19) 0.0359(8) Uani 1 1 d .
H18 H 0.2638 0.6272 0.0554 0.043 Uiso 1 1 calc R
C19 C 0.3759(3) 0.5828(3) 0.13899(17) 0.0283(7) Uani 1 1 d .
C20 C 0.7508(3) 0.6270(3) 0.16914(18) 0.0332(7) Uani 1 1 d .
H20 H 0.7437 0.5528 0.1920 0.040 Uiso 1 1 calc R
C21 C 0.8312(4) 0.6108(4) 0.1137(2) 0.0487(10) Uani 1 1 d .
H21A H 0.7833 0.5320 0.0754 0.073 Uiso 1 1 calc R
H21B H 0.9182 0.6058 0.1381 0.073 Uiso 1 1 calc R
H21C H 0.8439 0.6843 0.0919 0.073 Uiso 1 1 calc R
C22 C 0.8254(4) 0.7489(4) 0.2301(2) 0.0582(12) Uani 1 1 d .
H22A H 0.8315 0.8240 0.2099 0.087 Uiso 1 1 calc R
H22B H 0.9152 0.7466 0.2514 0.087 Uiso 1 1 calc R
H22C H 0.7773 0.7540 0.2679 0.087 Uiso 1 1 calc R
C23 C 0.2638(3) 0.5325(3) 0.17262(19) 0.0366(8) Uani 1 1 d .
H23 H 0.2985 0.4904 0.2105 0.044 Uiso 1 1 calc R
C24 C 0.2200(4) 0.6411(5) 0.2110(3) 0.0614(12) Uani 1 1 d .
H24A H 0.2957 0.7011 0.2497 0.092 Uiso 1 1 calc R
H24B H 0.1480 0.6053 0.2323 0.092 Uiso 1 1 calc R
H24C H 0.1883 0.6863 0.1755 0.092 Uiso 1 1 calc R
C25 C 0.1455(4) 0.4311(4) 0.1160(2) 0.0563(11) Uani 1 1 d .
H25A H 0.1067 0.4704 0.0792 0.085 Uiso 1 1 calc R
H25B H 0.0782 0.3953 0.1402 0.085 Uiso 1 1 calc R
H25C H 0.1757 0.3625 0.0923 0.085 Uiso 1 1 calc R
C26 C 0.7042(3) 0.2280(3) 0.15707(15) 0.0241(6) Uani 1 1 d .
C27 C 0.7856(3) 0.2588(3) 0.11169(16) 0.0300(7) Uani 1 1 d .
H27 H 0.8434 0.3437 0.1216 0.036 Uiso 1 1 calc R
C28 C 0.7832(3) 0.1670(4) 0.05216(17) 0.0348(8) Uani 1 1 d .
H28 H 0.8402 0.1897 0.0219 0.042 Uiso 1 1 calc R
C29 C 0.6999(4) 0.0436(4) 0.03590(18) 0.0406(9) Uani 1 1 d .
H29 H 0.6995 -0.0187 -0.0050 0.049 Uiso 1 1 calc R
C30 C 0.6170(3) 0.0114(3) 0.07986(17) 0.0350(8) Uani 1 1 d .
H30 H 0.5600 -0.0740 0.0693 0.042 Uiso 1 1 calc R
C31 C 0.6156(3) 0.1032(3) 0.14010(16) 0.0274(7) Uani 1 1 d .
C32 C 0.5303(3) 0.0636(3) 0.18622(16) 0.0277(7) Uani 1 1 d .
H32 H 0.4954 -0.0259 0.1811 0.033 Uiso 1 1 calc R
C33 C 0.4271(3) 0.0730(3) 0.27964(17) 0.0301(7) Uani 1 1 d .
C34 C 0.5062(4) 0.0636(3) 0.34483(17) 0.0349(8) Uani 1 1 d .
C35 C 0.4401(5) -0.0034(3) 0.38748(19) 0.0466(10) Uani 1 1 d .
H35 H 0.4902 -0.0134 0.4314 0.056 Uiso 1 1 calc R
C36 C 0.3029(5) -0.0558(4) 0.3674(2) 0.0529(11) Uani 1 1 d .
H36 H 0.2602 -0.1028 0.3968 0.064 Uiso 1 1 calc R
C37 C 0.2283(4) -0.0399(4) 0.3049(2) 0.0447(9) Uani 1 1 d .
H37 H 0.1341 -0.0745 0.2923 0.054 Uiso 1 1 calc R
C38 C 0.2877(3) 0.0255(3) 0.25975(18) 0.0330(7) Uani 1 1 d .
C39 C 0.2052(3) 0.0435(3) 0.19101(19) 0.0370(8) Uani 1 1 d .
H39 H 0.2638 0.1124 0.1751 0.044 Uiso 1 1 calc R
C40 C 0.0862(4) 0.0865(4) 0.2037(2) 0.0537(10) Uani 1 1 d .
H40A H 0.0252 0.0196 0.2178 0.081 Uiso 1 1 calc R
H40B H 0.0396 0.1019 0.1586 0.081 Uiso 1 1 calc R
H40C H 0.1175 0.1657 0.2426 0.081 Uiso 1 1 calc R
C41 C 0.1578(4) -0.0779(4) 0.1290(2) 0.0491(10) Uani 1 1 d .
H41A H 0.2351 -0.1008 0.1183 0.074 Uiso 1 1 calc R
H41B H 0.1061 -0.0626 0.0853 0.074 Uiso 1 1 calc R
H41C H 0.1019 -0.1481 0.1434 0.074 Uiso 1 1 calc R
C42 C 0.6559(4) 0.1216(4) 0.36575(19) 0.0436(9) Uani 1 1 d .
H42 H 0.6771 0.1923 0.3407 0.052 Uiso 1 1 calc R
C43 C 0.7254(5) 0.0257(5) 0.3409(3) 0.0663(13) Uani 1 1 d .
H43A H 0.7111 -0.0421 0.3670 0.100 Uiso 1 1 calc R
H43B H 0.8210 0.0693 0.3515 0.100 Uiso 1 1 calc R
H43C H 0.6890 -0.0120 0.2883 0.100 Uiso 1 1 calc R
C44 C 0.7122(5) 0.1804(5) 0.4486(2) 0.0708(14) Uani 1 1 d .
H44A H 0.6663 0.2414 0.4646 0.106 Uiso 1 1 calc R
H44B H 0.8077 0.2250 0.4594 0.106 Uiso 1 1 calc R
H44C H 0.6984 0.1122 0.4744 0.106 Uiso 1 1 calc R
C45 C 0.9280(12) 0.9426(13) 0.5246(7) 0.107(5) Uani 0.50 1 d P
H45A H 0.9507 0.8954 0.5616 0.128 Uiso 0.50 1 calc PR
H45B H 0.8315 0.9327 0.5142 0.128 Uiso 0.50 1 calc PR
Cl1 Cl 0.38272(8) 0.34132(7) 0.30528(4) 0.0310(2) Uani 1 1 d .
Cl2 Cl 0.42789(7) 0.28927(7) 0.11837(4) 0.02681(19) Uani 1 1 d .
Cl3 Cl 0.9723(2) 0.8860(2) 0.44336(14) 0.1735(12) Uani 1 1 d .
N1 N 0.7083(2) 0.3188(2) 0.21984(13) 0.0237(5) Uani 1 1 d .
N2 N 0.6868(3) 0.4544(2) 0.33145(12) 0.0262(6) Uani 1 1 d .
N3 N 0.5388(2) 0.5463(2) 0.23602(13) 0.0226(5) Uani 1 1 d .
N4 N 0.4970(2) 0.1387(2) 0.23384(13) 0.0249(5) Uani 1 1 d .
Ti1 Ti 0.54254(5) 0.34897(5) 0.24098(3) 0.02085(15) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 127.9(3) . .
N1 C1 C6 112.6(3) . .
C2 C1 C6 119.4(3) . .
C3 C2 C1 119.9(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.0(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.8(3) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 119.9(3) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
N2 C6 C5 127.9(3) . .
N2 C6 C1 112.6(3) . .
C5 C6 C1 119.4(3) . .
C8 C7 C12 118.6(3) . .
C8 C7 N2 121.9(3) . .
C12 C7 N2 119.5(3) . .
C9 C8 C7 120.6(3) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C10 C9 C8 120.7(3) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 119.4(3) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 120.9(3) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C7 C12 C11 119.8(3) . .
C7 C12 C13 121.5(3) . .
C11 C12 C13 118.5(3) . .
N3 C13 C12 126.4(3) . .
N3 C13 H13 116.8 . .
C12 C13 H13 116.8 . .
C15 C14 C19 122.3(3) . .
C15 C14 N3 118.8(3) . .
C19 C14 N3 119.0(3) . .
C16 C15 C14 117.9(3) . .
C16 C15 C20 121.5(3) . .
C14 C15 C20 120.6(3) . .
C17 C16 C15 120.7(3) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C16 120.2(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 121.6(3) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C14 117.2(3) . .
C18 C19 C23 120.6(3) . .
C14 C19 C23 122.2(3) . .
C21 C20 C15 113.4(3) . .
C21 C20 C22 110.1(3) . .
C15 C20 C22 111.2(3) . .
C21 C20 H20 107.3 . .
C15 C20 H20 107.3 . .
C22 C20 H20 107.3 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 C25 111.5(3) . .
C19 C23 C24 111.6(3) . .
C25 C23 C24 110.9(3) . .
C19 C23 H23 107.5 . .
C25 C23 H23 107.5 . .
C24 C23 H23 107.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C31 119.0(3) . .
C27 C26 N1 121.7(3) . .
C31 C26 N1 119.4(3) . .
C28 C27 C26 120.6(3) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C27 121.3(3) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 119.1(3) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
C29 C30 C31 121.0(3) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C26 C31 C30 119.1(3) . .
C26 C31 C32 121.8(3) . .
C30 C31 C32 118.9(3) . .
N4 C32 C31 126.2(3) . .
N4 C32 H32 116.9 . .
C31 C32 H32 116.9 . .
C38 C33 C34 122.7(3) . .
C38 C33 N4 120.7(3) . .
C34 C33 N4 116.6(3) . .
C35 C34 C33 116.8(3) . .
C35 C34 C42 122.3(3) . .
C33 C34 C42 120.9(3) . .
C36 C35 C34 121.5(3) . .
C36 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C37 C36 C35 120.1(3) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 121.4(4) . .
C36 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
C37 C38 C33 117.4(3) . .
C37 C38 C39 121.3(3) . .
C33 C38 C39 121.3(3) . .
C38 C39 C41 111.6(3) . .
C38 C39 C40 112.7(3) . .
C41 C39 C40 109.9(3) . .
C38 C39 H39 107.5 . .
C41 C39 H39 107.5 . .
C40 C39 H39 107.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C34 C42 C43 112.4(3) . .
C34 C42 C44 111.8(3) . .
C43 C42 C44 109.7(3) . .
C34 C42 H42 107.6 . .
C43 C42 H42 107.6 . .
C44 C42 H42 107.6 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
Cl3 C45 Cl3 104.3(8) . 2_776
Cl3 C45 H45A 110.9 . .
Cl3 C45 H45A 110.9 2_776 .
Cl3 C45 H45B 110.9 . .
Cl3 C45 H45B 110.9 2_776 .
H45A C45 H45B 108.9 . .
C45 Cl3 C45 75.7(8) . 2_776
C1 N1 C26 118.0(2) . .
C1 N1 Ti1 119.54(19) . .
C26 N1 Ti1 121.97(19) . .
C7 N2 C6 118.8(2) . .
C7 N2 Ti1 121.9(2) . .
C6 N2 Ti1 118.51(18) . .
C13 N3 C14 114.4(2) . .
C13 N3 Ti1 121.0(2) . .
C14 N3 Ti1 124.22(17) . .
C32 N4 C33 113.7(3) . .
C32 N4 Ti1 121.7(2) . .
C33 N4 Ti1 124.60(18) . .
N1 Ti1 N2 76.36(10) . .
N1 Ti1 N3 110.89(10) . .
N2 Ti1 N3 79.09(9) . .
N1 Ti1 N4 79.40(10) . .
N2 Ti1 N4 111.82(10) . .
N3 Ti1 N4 167.02(9) . .
N1 Ti1 Cl1 154.49(8) . .
N2 Ti1 Cl1 90.90(7) . .
N3 Ti1 Cl1 87.69(7) . .
N4 Ti1 Cl1 85.19(7) . .
N1 Ti1 Cl2 93.13(7) . .
N2 Ti1 Cl2 156.64(8) . .
N3 Ti1 Cl2 85.52(6) . .
N4 Ti1 Cl2 86.04(7) . .
Cl1 Ti1 Cl2 106.04(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.388(4) .
C1 C2 1.398(4) .
C1 C6 1.406(4) .
C2 C3 1.385(5) .
C2 H2 0.9500 .
C3 C4 1.396(5) .
C3 H3 0.9500 .
C4 C5 1.368(5) .
C4 H4 0.9500 .
C5 C6 1.405(5) .
C5 H5 0.9500 .
C6 N2 1.405(4) .
C7 C8 1.393(4) .
C7 C12 1.397(4) .
C7 N2 1.404(4) .
C8 C9 1.387(5) .
C8 H8 0.9500 .
C9 C10 1.379(6) .
C9 H9 0.9500 .
C10 C11 1.372(5) .
C10 H10 0.9500 .
C11 C12 1.401(4) .
C11 H11 0.9500 .
C12 C13 1.451(4) .
C13 N3 1.290(4) .
C13 H13 0.9500 .
C14 C15 1.400(4) .
C14 C19 1.405(4) .
C14 N3 1.453(4) .
C15 C16 1.390(4) .
C15 C20 1.523(4) .
C16 C17 1.385(5) .
C16 H16 0.9500 .
C17 C18 1.375(5) .
C17 H17 0.9500 .
C18 C19 1.389(4) .
C18 H18 0.9500 .
C19 C23 1.517(4) .
C20 C21 1.522(5) .
C20 C22 1.531(5) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.529(5) .
C23 C24 1.531(5) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.387(4) .
C26 C31 1.406(4) .
C26 N1 1.415(4) .
C27 C28 1.383(4) .
C27 H27 0.9500 .
C28 C29 1.375(5) .
C28 H28 0.9500 .
C29 C30 1.380(5) .
C29 H29 0.9500 .
C30 C31 1.407(4) .
C30 H30 0.9500 .
C31 C32 1.450(4) .
C32 N4 1.297(4) .
C32 H32 0.9500 .
C33 C38 1.402(5) .
C33 C34 1.407(4) .
C33 N4 1.453(4) .
C34 C35 1.391(5) .
C34 C42 1.512(5) .
C35 C36 1.384(6) .
C35 H35 0.9500 .
C36 C37 1.376(6) .
C36 H36 0.9500 .
C37 C38 1.386(5) .
C37 H37 0.9500 .
C38 C39 1.518(5) .
C39 C41 1.526(5) .
C39 C40 1.527(5) .
C39 H39 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.517(5) .
C42 C44 1.541(5) .
C42 H42 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 Cl3 1.785(13) .
C45 Cl3 1.852(14) 2_776
C45 H45A 0.9900 .
C45 H45B 0.9900 .
Cl1 Ti1 2.3122(9) .
Cl2 Ti1 2.3212(8) .
Cl3 C45 1.852(14) 2_776
N1 Ti1 2.006(2) .
N2 Ti1 2.014(2) .
N3 Ti1 2.230(2) .
N4 Ti1 2.240(3) .
