#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:35:47 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/83/4088348.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_4088348
loop_
_publ_author_name
'Večeřa, Miloš'
'Varga, Vojtech'
'Císařová, Ivana'
'Pinkas, Jiří'
'Kucharczyk, Pavel'
'Sedlařík, Vladimír'
'Lamač, Martin'
_publ_section_title
;
 Group 4 Metal Complexes of Chelating Cyclopentadienyl-ketimide Ligands
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              785
_journal_paper_doi               10.1021/acs.organomet.6b00019
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C30 H48 Cl2 N2 Ti2'
_chemical_formula_sum            'C30 H48 Cl2 N2 Ti2'
_chemical_formula_weight         603.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.228(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6985(7)
_cell_length_b                   13.1527(14)
_cell_length_c                   12.3263(8)
_cell_measurement_reflns_used    7458
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4685
_cell_measurement_theta_min      3.0914
_cell_volume                     1552.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13834
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0508
_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)+(0.0682P)²+1.9210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                3175
_reflns_number_total             3558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            9.cif
_cod_data_source_block           mv14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4088348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.48559(4) 0.10037(3) 0.46204(3) 0.02556(15) Uani 1 1 d . . .
Cl1 Cl 0.69708(7) 0.18478(6) 0.49974(7) 0.0491(2) Uani 1 1 d . A .
C1A C 0.3292(4) 0.1452(2) 0.2983(3) 0.0375(8) Uani 0.845(4) 1 d PU A 1
C2A C 0.2501(4) 0.1237(3) 0.3820(4) 0.0488(11) Uani 0.845(4) 1 d PU A 1
C3A C 0.2784(4) 0.1956(3) 0.4624(3) 0.0512(12) Uani 0.845(4) 1 d PU A 1
C4A C 0.3774(4) 0.2638(3) 0.4343(3) 0.0484(10) Uani 0.845(4) 1 d PU A 1
C5A C 0.4093(3) 0.2315(3) 0.3310(3) 0.0341(7) Uani 0.845(4) 1 d PU A 1
C6A C 0.3170(7) 0.0944(4) 0.1882(4) 0.097(2) Uani 0.845(4) 1 d PU A 1
H6A1 H 0.2481 0.1306 0.1351 0.145 Uiso 0.845(4) 1 calc PR A 1
H6A2 H 0.2869 0.0238 0.1943 0.145 Uiso 0.845(4) 1 calc PR A 1
H6A3 H 0.4079 0.0956 0.1631 0.145 Uiso 0.845(4) 1 calc PR A 1
C7A C 0.1396(6) 0.0412(5) 0.3702(7) 0.115(3) Uani 0.845(4) 1 d PU A 1
H7A1 H 0.1269 0.0173 0.4433 0.172 Uiso 0.845(4) 1 calc PR A 1
H7A2 H 0.1692 -0.0156 0.3280 0.172 Uiso 0.845(4) 1 calc PR A 1
H7A3 H 0.0511 0.0687 0.3318 0.172 Uiso 0.845(4) 1 calc PR A 1
C8A C 0.2035(7) 0.2095(6) 0.5605(5) 0.116(3) Uani 0.845(4) 1 d PU A 1
H8A1 H 0.1348 0.2644 0.5452 0.175 Uiso 0.845(4) 1 calc PR A 1
H8A2 H 0.2716 0.2270 0.6254 0.175 Uiso 0.845(4) 1 calc PR A 1
H8A3 H 0.1559 0.1462 0.5741 0.175 Uiso 0.845(4) 1 calc PR A 1
C9A C 0.4344(8) 0.3570(4) 0.4942(6) 0.109(3) Uani 0.845(4) 1 d PU A 1
H9A1 H 0.3590 0.3930 0.5222 0.163 Uiso 0.845(4) 1 calc PR A 1
H9A2 H 0.4751 0.4015 0.4439 0.163 Uiso 0.845(4) 1 calc PR A 1
H9A3 H 0.5066 0.3377 0.5557 0.163 Uiso 0.845(4) 1 calc PR A 1
C10A C 0.50101(14) 0.28455(10) 0.26310(10) 0.096(2) Uani 0.845(4) 1 d PU A 1
H10A H 0.5105 0.2428 0.1989 0.144 Uiso 0.845(4) 1 calc PR A 1
H10B H 0.5933 0.2955 0.3071 0.144 Uiso 0.845(4) 1 calc PR A 1
H10C H 0.4596 0.3503 0.2387 0.144 Uiso 0.845(4) 1 calc PR A 1
C1B C 0.28491(14) 0.12548(10) 0.33333(10) 0.0375(8) Uani 0.155(4) 1 d PRU A 2
C2B C 0.24243(14) 0.14778(10) 0.43574(10) 0.0488(11) Uani 0.155(4) 1 d PRU A 2
C3B C 0.31796(14) 0.23450(10) 0.48086(10) 0.0512(12) Uani 0.155(4) 1 d PRU A 2
C4B C 0.40713(14) 0.26580(10) 0.40632(10) 0.0484(10) Uani 0.155(4) 1 d PRU A 2
C5B C 0.38671(14) 0.19842(10) 0.31514(10) 0.0341(7) Uani 0.155(4) 1 d PRU A 2
C6B C 0.23287(14) 0.04337(10) 0.25763(10) 0.097(2) Uani 0.155(4) 1 d PRU A 2
H6B1 H 0.2100 -0.0158 0.2997 0.145 Uiso 0.155(4) 1 calc PR A 2
H6B2 H 0.3049 0.0246 0.2139 0.145 Uiso 0.155(4) 1 calc PR A 2
H6B3 H 0.1489 0.0663 0.2087 0.145 Uiso 0.155(4) 1 calc PR A 2
C7B C 0.12987(14) 0.06941(10) 0.43664(10) 0.115(3) Uani 0.155(4) 1 d PRU A 2
H7B1 H 0.1088 0.0623 0.5114 0.172 Uiso 0.155(4) 1 calc PR A 2
H7B2 H 0.1619 0.0040 0.4119 0.172 Uiso 0.155(4) 1 calc PR A 2
H7B3 H 0.0455 0.0908 0.3872 0.172 Uiso 0.155(4) 1 calc PR A 2
C8B C 0.32301(14) 0.30049(10) 0.58978(10) 0.116(3) Uani 0.155(4) 1 d PRU A 2
H8B1 H 0.2474 0.3507 0.5791 0.175 Uiso 0.155(4) 1 calc PR A 2
H8B2 H 0.4131 0.3356 0.6059 0.175 Uiso 0.155(4) 1 calc PR A 2
H8B3 H 0.3116 0.2558 0.6513 0.175 Uiso 0.155(4) 1 calc PR A 2
C9B C 0.49903(14) 0.37427(10) 0.41983(10) 0.109(3) Uani 0.155(4) 1 d PRU A 2
H9B1 H 0.5702 0.3724 0.3717 0.163 Uiso 0.155(4) 1 calc PR A 2
H9B2 H 0.5445 0.3819 0.4963 0.163 Uiso 0.155(4) 1 calc PR A 2
H9B3 H 0.4361 0.4319 0.3994 0.163 Uiso 0.155(4) 1 calc PR A 2
C10B C 0.44887(14) 0.20631(10) 0.20635(10) 0.096(2) Uani 0.155(4) 1 d PRU A 2
H10D H 0.3943 0.2552 0.1570 0.144 Uiso 0.155(4) 1 calc PR A 2
H10E H 0.4452 0.1395 0.1708 0.144 Uiso 0.155(4) 1 calc PR A 2
H10F H 0.5461 0.2292 0.2229 0.144 Uiso 0.155(4) 1 calc PR A 2
N1 N 0.53237(14) -0.03042(10) 0.40392(10) 0.0318(5) Uani 1 1 d R . .
C11A C 0.52616(14) -0.07429(10) 0.29498(10) 0.0290(7) Uani 0.50 1 d PRU A 1
C12A C 0.61963(14) -0.04735(10) 0.23142(10) 0.0394(10) Uani 0.50 1 d PRU A 1
C11B C 0.60772(14) -0.03438(10) 0.31144(10) 0.0290(7) Uani 0.50 1 d PRU A 2
C12B C 0.55589(14) -0.09836(10) 0.23126(10) 0.0394(10) Uani 0.50 1 d PRU A 2
C13A C 0.73540(14) 0.02802(10) 0.28322(10) 0.0727(12) Uani 1 1 d RU . .
H13D H 0.7758 0.0685 0.3472 0.109 Uiso 1 1 d R . .
H13E H 0.7039 0.0734 0.2211 0.109 Uiso 1 1 d R . .
H13F H 0.8061 -0.0188 0.2637 0.109 Uiso 1 1 d R . .
C13B C 0.42460(14) -0.16108(10) 0.24965(10) 0.0653(11) Uani 1 1 d RU . .
H13A H 0.3607 -0.1676 0.1798 0.098 Uiso 1 1 d R . .
H13B H 0.3770 -0.1261 0.3033 0.098 Uiso 1 1 d R . .
H13C H 0.4538 -0.2289 0.2773 0.098 Uiso 1 1 d R . .
C14 C 0.61560(14) -0.09786(10) 0.12068(10) 0.0687(12) Uani 1 1 d RDU . .
H14A H 0.6879 -0.0632 0.1001 0.103 Uiso 1 1 d RD . .
H14B H 0.5321 -0.0954 0.0742 0.103 Uiso 1 1 d RD . .
H14C H 0.6501 -0.1653 0.1203 0.103 Uiso 1 1 d RD . .
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'
Cl Cl 0.1484 0.1585 '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
N1 Ti1 N1 87.24(6) 3_656 .
N1 Ti1 C5B 149.3 3_656 .
N1 Ti1 C5B 107.34(6) . .
N1 Ti1 Cl1 104.86(5) 3_656 .
N1 Ti1 Cl1 104.29(5) . .
C5B Ti1 Cl1 97.66(4) . .
N1 Ti1 C1B 118.2 3_656 .
N1 Ti1 C1B 95.36(6) . .
C5B Ti1 C1B 35.7 . .
Cl1 Ti1 C1B 133.32(4) . .
N1 Ti1 C2A 101.93(10) 3_656 .
N1 Ti1 C2A 103.21(12) . .
C5B Ti1 C2A 49.08(9) . .
Cl1 Ti1 C2A 142.16(9) . .
C1B Ti1 C2A 18.02(11) . .
N1 Ti1 C3A 93.30(9) 3_656 .
N1 Ti1 C3A 135.76(13) . .
C5B Ti1 C3A 57.25(9) . .
Cl1 Ti1 C3A 118.11(13) . .
C1B Ti1 C3A 46.34(11) . .
C2A Ti1 C3A 33.57(15) . .
N1 Ti1 C4B 128.2 3_656 .
N1 Ti1 C4B 142.03(7) . .
C5B Ti1 C4B 35.3 . .
Cl1 Ti1 C4B 81.42(4) . .
C1B Ti1 C4B 58.5 . .
C2A Ti1 C4B 60.97(10) . .
C3A Ti1 C4B 44.11(11) . .
N1 Ti1 C4A 117.03(11) 3_656 .
N1 Ti1 C4A 149.88(10) . .
C5B Ti1 C4A 42.85(10) . .
Cl1 Ti1 C4A 87.25(11) . .
C1B Ti1 C4A 58.38(9) . .
C2A Ti1 C4A 56.63(13) . .
C3A Ti1 C4A 34.13(15) . .
C4B Ti1 C4A 11.67(12) . .
N1 Ti1 C1A 135.16(10) 3_656 .
N1 Ti1 C1A 93.50(9) . .
C5B Ti1 C1A 21.93(9) . .
Cl1 Ti1 C1A 118.19(9) . .
C1B Ti1 C1A 17.10(9) . .
C2A Ti1 C1A 34.48(13) . .
C3A Ti1 C1A 56.54(12) . .
C4B Ti1 C1A 53.09(9) . .
C4A Ti1 C1A 56.95(11) . .
N1 Ti1 C5A 149.58(9) 3_656 .
N1 Ti1 C5A 116.94(10) . .
C5B Ti1 C5A 12.28(9) . .
Cl1 Ti1 C5A 87.59(8) . .
C1B Ti1 C5A 45.99(8) . .
C2A Ti1 C5A 56.70(11) . .
C3A Ti1 C5A 56.68(11) . .
C4B Ti1 C5A 25.09(9) . .
C4A Ti1 C5A 34.57(13) . .
C1A Ti1 C5A 33.91(11) . .
N1 Ti1 C2B 91.0 3_656 .
N1 Ti1 C2B 117.40(7) . .
C5B Ti1 C2B 58.3 . .
Cl1 Ti1 C2B 136.04(4) . .
C1B Ti1 C2B 34.8 . .
C2A Ti1 C2B 18.02(12) . .
C3A Ti1 C2B 18.44(13) . .
C4B Ti1 C2B 57.4 . .
C4A Ti1 C2B 49.54(11) . .
C1A Ti1 C2B 49.42(9) . .
C5A Ti1 C2B 62.22(8) . .
C5A C1A C2A 107.1(3) . .
C5A C1A C6A 125.6(4) . .
C2A C1A C6A 126.9(5) . .
C5A C1A Ti1 73.09(17) . .
C2A C1A Ti1 71.28(19) . .
C6A C1A Ti1 126.8(2) . .
C3A C2A C1A 108.8(3) . .
C3A C2A C7A 128.4(5) . .
C1A C2A C7A 122.2(5) . .
C3A C2A Ti1 73.6(2) . .
C1A C2A Ti1 74.24(19) . .
C7A C2A Ti1 124.7(3) . .
C2A C3A C4A 109.3(3) . .
C2A C3A C8A 126.6(5) . .
C4A C3A C8A 123.7(5) . .
C2A C3A Ti1 72.8(2) . .
C4A C3A Ti1 73.9(2) . .
C8A C3A Ti1 125.4(3) . .
C3A C4A C5A 106.7(3) . .
C3A C4A C9A 128.4(5) . .
C5A C4A C9A 124.9(5) . .
C3A C4A Ti1 72.0(2) . .
C5A C4A Ti1 72.90(17) . .
C9A C4A Ti1 123.3(3) . .
C1A C5A C4A 108.0(3) . .
C1A C5A C10A 125.0(3) . .
C4A C5A C10A 126.8(3) . .
C1A C5A Ti1 73.00(17) . .
C4A C5A Ti1 72.53(18) . .
C10A C5A Ti1 124.63(17) . .
C5A C10A H10A 109.5 . .
C5A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C5A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C2B C1B C5B 108.0 . .
C2B C1B C6B 126.9 . .
C5B C1B C6B 125.1 . .
C2B C1B Ti1 75.7 . .
C5B C1B Ti1 71.2 . .
C6B C1B Ti1 119.7 . .
C1B C2B C3B 108.0 . .
C1B C2B C7B 100.3 . .
C3B C2B C7B 151.4 . .
C1B C2B Ti1 69.4 . .
C3B C2B Ti1 73.9 . .
C7B C2B Ti1 121.2 . .
C4B C3B C2B 108.0 . .
C4B C3B C8B 116.6 . .
C2B C3B C8B 135.4 . .
C4B C3B Ti1 70.3 . .
C2B C3B Ti1 72.0 . .
C8B C3B Ti1 123.0 . .
C5B C4B C3B 108.0 . .
C5B C4B C9B 127.9 . .
C3B C4B C9B 123.5 . .
C5B C4B Ti1 69.8 . .
C3B C4B Ti1 75.3 . .
C9B C4B Ti1 127.7 . .
C4B C5B C1B 108.0 . .
C4B C5B C10B 128.0 . .
C1B C5B C10B 123.7 . .
C4B C5B Ti1 74.9 . .
C1B C5B Ti1 73.1 . .
C10B C5B Ti1 122.9 . .
C1B C6B H6B1 109.5 . .
C1B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C1B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C2B C7B H7B1 109.5 . .
C2B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C2B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C3B C8B H8B1 109.5 . .
C3B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C3B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C4B C9B H9B1 109.5 . .
C4B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C4B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C5B C10B H10D 109.5 . .
C5B C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C5B C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C11B N1 Ti1 141.7 . 3_656
C11A N1 Ti1 127.4 . 3_656
C11B N1 Ti1 119.9 . .
C11A N1 Ti1 135.5 . .
Ti1 N1 Ti1 92.76(6) 3_656 .
C12A C11A N1 120.3 . .
C12A C11A C13B 115.8 . .
N1 C11A C13B 123.7 . .
C11A C12A C14 119.4 . .
C11A C12A C13A 116.1 . .
C14 C12A C13A 124.2 . .
C12B C11B N1 115.3 . .
C12B C11B C13A 112.5 . .
N1 C11B C13A 132.1 . .
C11B C12B C13B 116.4 . .
C11B C12B C14 119.7 . .
C13B C12B C14 123.5 . .
C12A C13A H13D 147.7 . .
C11B C13A H13D 109.5 . .
C12A C13A H13E 87.3 . .
C11B C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C12A C13A H13F 89.2 . .
C11B C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C11A C13B H13A 131.0 . .
C12B C13B H13A 109.5 . .
C11A C13B H13B 75.7 . .
C12B C13B H13B 109.5 . .
H13A C13B H13B 109.5 . .
C11A C13B H13C 114.3 . .
C12B C13B H13C 109.5 . .
H13A C13B H13C 109.5 . .
H13B C13B H13C 109.5 . .
C12A C14 H14A 97.0 . .
C12B C14 H14A 131.1 . .
C12A C14 H14B 116.2 . .
C12B C14 H14B 97.6 . .
H14A C14 H14B 117.0 . .
C12A C14 H14C 117.2 . .
C12B C14 H14C 100.4 . .
H14A C14 H14C 100.3 . .
H14B C14 H14C 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N1 1.9233(13) 3_656
Ti1 N1 1.9449(14) .
Ti1 C5B 2.3031(13) .
Ti1 Cl1 2.3131(8) .
Ti1 C1B 2.3288(13) .
Ti1 C2A 2.358(3) .
Ti1 C3A 2.368(3) .
Ti1 C4B 2.3701(14) .
Ti1 C4A 2.393(3) .
Ti1 C1A 2.396(3) .
Ti1 C5A 2.398(3) .
Ti1 C2B 2.4104(14) .
C1A C5A 1.398(5) .
C1A C2A 1.410(5) .
C1A C6A 1.501(5) .
C2A C3A 1.365(6) .
C2A C7A 1.516(6) .
C3A C4A 1.397(6) .
C3A C8A 1.518(5) .
C4A C5A 1.423(5) .
C4A C9A 1.490(6) .
C5A C10A 1.489(3) .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C1B C2B 1.4200 .
C1B C5B 1.4200 .
C1B C6B 1.4631 .
C2B C3B 1.4200 .
C2B C7B 1.5027 .
C3B C4B 1.4200 .
C3B C8B 1.5929 .
C4B C5B 1.4200 .
C4B C9B 1.6763 .
C5B C10B 1.5593 .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
N1 C11B 1.4504 .
N1 C11A 1.4539 .
N1 Ti1 1.9233(13) 3_656
C11A C12A 1.3375 .
C11A C13B 1.5520 .
C12A C14 1.5130 .
C12A C13A 1.5561 .
C11B C12B 1.3336 .
C11B C13A 1.5704 .
C12B C13B 1.5639 .
C12B C14 1.5642 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C13B H13A 0.9800 .
C13B H13B 0.9800 .
C13B H13C 0.9800 .
C14 H14A 0.9056 .
C14 H14B 0.9144 .
C14 H14C 0.9482 .
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_4
N1 Ti1 C1A C5A 134.12(18) 3_656 .
N1 Ti1 C1A C5A -136.28(19) . .
C5B Ti1 C1A C5A -5.91(18) . .
Cl1 Ti1 C1A C5A -28.0(2) . .
C1B Ti1 C1A C5A 126.9(4) . .
C2A Ti1 C1A C5A 115.3(3) . .
C3A Ti1 C1A C5A 78.6(2) . .
C4B Ti1 C1A C5A 24.08(16) . .
C4A Ti1 C1A C5A 37.5(2) . .
C2B Ti1 C1A C5A 100.0(2) . .
N1 Ti1 C1A C2A 18.8(3) 3_656 .
N1 Ti1 C1A C2A 108.4(2) . .
C5B Ti1 C1A C2A -121.2(3) . .
Cl1 Ti1 C1A C2A -143.3(2) . .
C1B Ti1 C1A C2A 11.5(3) . .
C3A Ti1 C1A C2A -36.7(2) . .
C4B Ti1 C1A C2A -91.2(2) . .
C4A Ti1 C1A C2A -77.8(3) . .
C5A Ti1 C1A C2A -115.3(3) . .
C2B Ti1 C1A C2A -15.3(2) . .
N1 Ti1 C1A C6A -103.7(5) 3_656 .
N1 Ti1 C1A C6A -14.1(5) . .
C5B Ti1 C1A C6A 116.3(6) . .
Cl1 Ti1 C1A C6A 94.1(5) . .
C1B Ti1 C1A C6A -111.0(6) . .
C2A Ti1 C1A C6A -122.5(6) . .
C3A Ti1 C1A C6A -159.2(5) . .
C4B Ti1 C1A C6A 146.2(5) . .
C4A Ti1 C1A C6A 159.7(5) . .
C5A Ti1 C1A C6A 122.2(5) . .
C2B Ti1 C1A C6A -137.8(5) . .
C5A C1A C2A C3A 1.2(4) . .
C6A C1A C2A C3A -171.5(3) . .
Ti1 C1A C2A C3A 66.0(2) . .
C5A C1A C2A C7A 173.8(4) . .
C6A C1A C2A C7A 1.1(6) . .
Ti1 C1A C2A C7A -121.4(4) . .
C5A C1A C2A Ti1 -64.8(2) . .
C6A C1A C2A Ti1 122.5(3) . .
N1 Ti1 C2A C3A 77.8(2) 3_656 .
N1 Ti1 C2A C3A 167.7(2) . .
C5B Ti1 C2A C3A -90.7(2) . .
Cl1 Ti1 C2A C3A -56.6(3) . .
C1B Ti1 C2A C3A -126.6(4) . .
C4B Ti1 C2A C3A -49.6(2) . .
C4A Ti1 C2A C3A -36.9(2) . .
C1A Ti1 C2A C3A -115.7(3) . .
C5A Ti1 C2A C3A -78.5(2) . .
C2B Ti1 C2A C3A 24.0(3) . .
N1 Ti1 C2A C1A -166.6(2) 3_656 .
N1 Ti1 C2A C1A -76.6(2) . .
C5B Ti1 C2A C1A 25.00(16) . .
Cl1 Ti1 C2A C1A 59.1(3) . .
C1B Ti1 C2A C1A -11.0(2) . .
C3A Ti1 C2A C1A 115.7(3) . .
C4B Ti1 C2A C1A 66.10(19) . .
C4A Ti1 C2A C1A 78.8(2) . .
C5A Ti1 C2A C1A 37.11(19) . .
C2B Ti1 C2A C1A 139.6(4) . .
N1 Ti1 C2A C7A -48.0(5) 3_656 .
N1 Ti1 C2A C7A 41.9(5) . .
C5B Ti1 C2A C7A 143.6(6) . .
Cl1 Ti1 C2A C7A 177.6(5) . .
C1B Ti1 C2A C7A 107.6(7) . .
C3A Ti1 C2A C7A -125.8(6) . .
C4B Ti1 C2A C7A -175.3(6) . .
C4A Ti1 C2A C7A -162.6(6) . .
C1A Ti1 C2A C7A 118.6(6) . .
C5A Ti1 C2A C7A 155.7(6) . .
C2B Ti1 C2A C7A -101.8(6) . .
C1A C2A C3A C4A -1.0(4) . .
C7A C2A C3A C4A -173.0(4) . .
Ti1 C2A C3A C4A 65.4(2) . .
C1A C2A C3A C8A 171.8(3) . .
C7A C2A C3A C8A -0.1(6) . .
Ti1 C2A C3A C8A -121.8(4) . .
C1A C2A C3A Ti1 -66.4(2) . .
C7A C2A C3A Ti1 121.6(4) . .
N1 Ti1 C3A C2A -106.7(2) 3_656 .
N1 Ti1 C3A C2A -17.3(3) . .
C5B Ti1 C3A C2A 63.9(2) . .
Cl1 Ti1 C3A C2A 144.5(2) . .
C1B Ti1 C3A C2A 20.07(17) . .
C4B Ti1 C3A C2A 107.1(2) . .
C4A Ti1 C3A C2A 116.7(3) . .
C1A Ti1 C3A C2A 37.7(2) . .
C5A Ti1 C3A C2A 78.6(2) . .
C2B Ti1 C3A C2A -23.4(2) . .
N1 Ti1 C3A C4A 136.6(2) 3_656 .
N1 Ti1 C3A C4A -134.0(2) . .
C5B Ti1 C3A C4A -52.80(19) . .
Cl1 Ti1 C3A C4A 27.8(2) . .
C1B Ti1 C3A C4A -96.7(2) . .
C2A Ti1 C3A C4A -116.7(3) . .
C4B Ti1 C3A C4A -9.67(17) . .
C1A Ti1 C3A C4A -79.0(2) . .
C5A Ti1 C3A C4A -38.1(2) . .
C2B Ti1 C3A C4A -140.1(4) . .
N1 Ti1 C3A C8A 16.3(6) 3_656 .
N1 Ti1 C3A C8A 105.8(5) . .
C5B Ti1 C3A C8A -173.0(6) . .
Cl1 Ti1 C3A C8A -92.5(5) . .
C1B Ti1 C3A C8A 143.1(6) . .
C2A Ti1 C3A C8A 123.0(6) . .
C4B Ti1 C3A C8A -129.9(6) . .
C4A Ti1 C3A C8A -120.2(6) . .
C1A Ti1 C3A C8A 160.8(6) . .
C5A Ti1 C3A C8A -158.4(6) . .
C2B Ti1 C3A C8A 99.6(6) . .
C2A C3A C4A C5A 0.4(4) . .
C8A C3A C4A C5A -172.6(3) . .
Ti1 C3A C4A C5A 65.2(2) . .
C2A C3A C4A C9A 176.7(4) . .
C8A C3A C4A C9A 3.6(6) . .
Ti1 C3A C4A C9A -118.6(4) . .
C2A C3A C4A Ti1 -64.7(2) . .
C8A C3A C4A Ti1 122.2(4) . .
N1 Ti1 C4A C3A -50.4(2) 3_656 .
N1 Ti1 C4A C3A 90.1(3) . .
C5B Ti1 C4A C3A 99.9(3) . .
Cl1 Ti1 C4A C3A -155.7(2) . .
C1B Ti1 C4A C3A 57.5(2) . .
C2A Ti1 C4A C3A 36.3(2) . .
C4B Ti1 C4A C3A 144.7(6) . .
C1A Ti1 C4A C3A 77.7(2) . .
C5A Ti1 C4A C3A 114.5(3) . .
C2B Ti1 C4A C3A 15.45(19) . .
N1 Ti1 C4A C5A -164.97(18) 3_656 .
N1 Ti1 C4A C5A -24.5(4) . .
C5B Ti1 C4A C5A -14.61(15) . .
Cl1 Ti1 C4A C5A 89.7(2) . .
C1B Ti1 C4A C5A -57.00(18) . .
C2A Ti1 C4A C5A -78.3(2) . .
C3A Ti1 C4A C5A -114.5(3) . .
C4B Ti1 C4A C5A 30.2(4) . .
C1A Ti1 C4A C5A -36.81(19) . .
C2B Ti1 C4A C5A -99.1(2) . .
N1 Ti1 C4A C9A 74.1(5) 3_656 .
N1 Ti1 C4A C9A -145.4(5) . .
C5B Ti1 C4A C9A -135.5(6) . .
Cl1 Ti1 C4A C9A -31.2(5) . .
C1B Ti1 C4A C9A -177.9(6) . .
C2A Ti1 C4A C9A 160.8(6) . .
C3A Ti1 C4A C9A 124.5(6) . .
C4B Ti1 C4A C9A -90.8(7) . .
C1A Ti1 C4A C9A -157.7(6) . .
C5A Ti1 C4A C9A -120.9(6) . .
C2B Ti1 C4A C9A 140.0(6) . .
C2A C1A C5A C4A -0.9(3) . .
C6A C1A C5A C4A 171.9(3) . .
Ti1 C1A C5A C4A -64.5(2) . .
C2A C1A C5A C10A -175.6(2) . .
C6A C1A C5A C10A -2.8(5) . .
Ti1 C1A C5A C10A 120.8(3) . .
C2A C1A C5A Ti1 63.6(2) . .
C6A C1A C5A Ti1 -123.6(3) . .
C3A C4A C5A C1A 0.3(3) . .
C9A C4A C5A C1A -176.1(3) . .
Ti1 C4A C5A C1A 64.9(2) . .
C3A C4A C5A C10A 174.9(3) . .
C9A C4A C5A C10A -1.6(5) . .
Ti1 C4A C5A C10A -120.6(3) . .
C3A C4A C5A Ti1 -64.5(2) . .
C9A C4A C5A Ti1 119.0(4) . .
N1 Ti1 C5A C1A -88.7(3) 3_656 .
N1 Ti1 C5A C1A 50.7(2) . .
C5B Ti1 C5A C1A 10.4(3) . .
Cl1 Ti1 C5A C1A 155.52(19) . .
C1B Ti1 C5A C1A -19.09(16) . .
C2A Ti1 C5A C1A -37.7(2) . .
C3A Ti1 C5A C1A -78.2(2) . .
C4B Ti1 C5A C1A -129.7(3) . .
C4A Ti1 C5A C1A -115.8(3) . .
C2B Ti1 C5A C1A -57.71(18) . .
N1 Ti1 C5A C4A 27.2(3) 3_656 .
N1 Ti1 C5A C4A 166.5(2) . .
C5B Ti1 C5A C4A 126.2(5) . .
Cl1 Ti1 C5A C4A -88.7(2) . .
C1B Ti1 C5A C4A 96.7(2) . .
C2A Ti1 C5A C4A 78.1(2) . .
C3A Ti1 C5A C4A 37.6(2) . .
C4B Ti1 C5A C4A -13.9(2) . .
C1A Ti1 C5A C4A 115.8(3) . .
C2B Ti1 C5A C4A 58.1(2) . .
N1 Ti1 C5A C10A 150.18(13) 3_656 .
N1 Ti1 C5A C10A -70.4(3) . .
C5B Ti1 C5A C10A -110.7(5) . .
Cl1 Ti1 C5A C10A 34.4(2) . .
C1B Ti1 C5A C10A -140.2(3) . .
C2A Ti1 C5A C10A -158.9(3) . .
C3A Ti1 C5A C10A 160.7(3) . .
C4B Ti1 C5A C10A 109.2(3) . .
C4A Ti1 C5A C10A 123.0(4) . .
C1A Ti1 C5A C10A -121.1(4) . .
C2B Ti1 C5A C10A -178.9(3) . .
N1 Ti1 C1B C2B 42.7 3_656 .
N1 Ti1 C1B C2B 132.4 . .
C5B Ti1 C1B C2B -115.1 . .
Cl1 Ti1 C1B C2B -112.14(5) . .
C2A Ti1 C1B C2B 15.4(3) . .
C3A Ti1 C1B C2B -22.41(15) . .
C4B Ti1 C1B C2B -77.0 . .
C4A Ti1 C1B C2B -63.29(14) . .
C1A Ti1 C1B C2B -143.1(3) . .
C5A Ti1 C1B C2B -104.72(12) . .
N1 Ti1 C1B C5B 157.8 3_656 .
N1 Ti1 C1B C5B -112.5 . .
Cl1 Ti1 C1B C5B 2.92(4) . .
C2A Ti1 C1B C5B 130.5(3) . .
C3A Ti1 C1B C5B 92.66(15) . .
C4B Ti1 C1B C5B 38.1 . .
C4A Ti1 C1B C5B 51.78(14) . .
C1A Ti1 C1B C5B -28.0(3) . .
C5A Ti1 C1B C5B 10.34(12) . .
C2B Ti1 C1B C5B 115.1 . .
N1 Ti1 C1B C6B -81.9 3_656 .
N1 Ti1 C1B C6B 7.87(6) . .
C5B Ti1 C1B C6B 120.4 . .
Cl1 Ti1 C1B C6B 123.29(5) . .
C2A Ti1 C1B C6B -109.1(3) . .
C3A Ti1 C1B C6B -146.98(15) . .
C4B Ti1 C1B C6B 158.4 . .
C4A Ti1 C1B C6B 172.14(14) . .
C1A Ti1 C1B C6B 92.3(3) . .
C5A Ti1 C1B C6B 130.70(12) . .
C2B Ti1 C1B C6B -124.6 . .
C5B C1B C2B C3B 0.0 . .
C6B C1B C2B C3B -179.1 . .
Ti1 C1B C2B C3B 64.3 . .
C5B C1B C2B C7B 176.1 . .
C6B C1B C2B C7B -3.0 . .
Ti1 C1B C2B C7B -119.6 . .
C5B C1B C2B Ti1 -64.3 . .
C6B C1B C2B Ti1 116.6 . .
N1 Ti1 C2B C1B -143.3 3_656 .
N1 Ti1 C2B C1B -55.85(5) . .
C5B Ti1 C2B C1B 38.4 . .
Cl1 Ti1 C2B C1B 103.89(5) . .
C2A Ti1 C2B C1B -15.4(3) . .
C3A Ti1 C2B C1B 119.3(3) . .
C4B Ti1 C2B C1B 80.4 . .
C4A Ti1 C2B C1B 91.13(13) . .
C1A Ti1 C2B C1B 13.44(11) . .
C5A Ti1 C2B C1B 51.83(10) . .
N1 Ti1 C2B C3B 99.9 3_656 .
N1 Ti1 C2B C3B -172.69(7) . .
C5B Ti1 C2B C3B -78.4 . .
Cl1 Ti1 C2B C3B -12.95(4) . .
C1B Ti1 C2B C3B -116.8 . .
C2A Ti1 C2B C3B -132.3(3) . .
C3A Ti1 C2B C3B 2.5(3) . .
C4B Ti1 C2B C3B -36.4 . .
C4A Ti1 C2B C3B -25.72(13) . .
C1A Ti1 C2B C3B -103.40(11) . .
C5A Ti1 C2B C3B -65.01(10) . .
N1 Ti1 C2B C7B -53.4 3_656 .
N1 Ti1 C2B C7B 33.99(7) . .
C5B Ti1 C2B C7B 128.3 . .
Cl1 Ti1 C2B C7B -166.27(4) . .
C1B Ti1 C2B C7B 89.8 . .
C2A Ti1 C2B C7B 74.4(3) . .
C3A Ti1 C2B C7B -150.8(3) . .
C4B Ti1 C2B C7B 170.3 . .
C4A Ti1 C2B C7B -179.03(13) . .
C1A Ti1 C2B C7B 103.29(11) . .
C5A Ti1 C2B C7B 141.67(11) . .
C1B C2B C3B C4B 0.0 . .
C7B C2B C3B C4B -171.9 . .
Ti1 C2B C3B C4B 61.5 . .
C1B C2B C3B C8B 179.5 . .
C7B C2B C3B C8B 7.6 . .
Ti1 C2B C3B C8B -119.1 . .
C1B C2B C3B Ti1 -61.5 . .
C7B C2B C3B Ti1 126.6 . .
N1 Ti1 C3B C4B 160.2 3_656 .
N1 Ti1 C3B C4B -104.00(14) . .
C5B Ti1 C3B C4B -37.9 . .
Cl1 Ti1 C3B C4B 53.36(3) . .
C1B Ti1 C3B C4B -80.4 . .
C2A Ti1 C3B C4B -99.48(13) . .
C3A Ti1 C3B C4B -120.4(3) . .
C4A Ti1 C3B C4B 4.3(2) . .
C1A Ti1 C3B C4B -62.10(10) . .
C5A Ti1 C3B C4B -24.01(11) . .
C2B Ti1 C3B C4B -117.5 . .
N1 Ti1 C3B C2B -82.4 3_656 .
N1 Ti1 C3B C2B 13.47(13) . .
C5B Ti1 C3B C2B 79.6 . .
Cl1 Ti1 C3B C2B 170.83(3) . .
C1B Ti1 C3B C2B 37.1 . .
C2A Ti1 C3B C2B 17.98(13) . .
C3A Ti1 C3B C2B -2.9(3) . .
C4B Ti1 C3B C2B 117.5 . .
C4A Ti1 C3B C2B 121.7(2) . .
C1A Ti1 C3B C2B 55.37(10) . .
C5A Ti1 C3B C2B 93.45(10) . .
N1 Ti1 C3B C8B 50.6 3_656 .
N1 Ti1 C3B C8B 146.44(12) . .
C5B Ti1 C3B C8B -147.4 . .
Cl1 Ti1 C3B C8B -56.20(4) . .
C1B Ti1 C3B C8B 170.1 . .
C2A Ti1 C3B C8B 150.95(13) . .
C3A Ti1 C3B C8B 130.1(3) . .
C4B Ti1 C3B C8B -109.6 . .
C4A Ti1 C3B C8B -105.3(2) . .
C1A Ti1 C3B C8B -171.66(11) . .
C5A Ti1 C3B C8B -133.58(11) . .
C2B Ti1 C3B C8B 133.0 . .
C2B C3B C4B C5B 0.0 . .
C8B C3B C4B C5B -179.6 . .
Ti1 C3B C4B C5B 62.5 . .
C2B C3B C4B C9B 171.7 . .
C8B C3B C4B C9B -7.9 . .
Ti1 C3B C4B C9B -125.8 . .
C2B C3B C4B Ti1 -62.5 . .
C8B C3B C4B Ti1 117.9 . .
N1 Ti1 C4B C5B -141.3 3_656 .
N1 Ti1 C4B C5B 14.22(10) . .
Cl1 Ti1 C4B C5B 116.47(3) . .
C1B Ti1 C4B C5B -38.5 . .
C2A Ti1 C4B C5B -59.16(13) . .
C3A Ti1 C4B C5B -96.36(15) . .
C4A Ti1 C4B C5B -124.1(5) . .
C1A Ti1 C4B C5B -18.83(12) . .
C5A Ti1 C4B C5B 13.64(19) . .
C2B Ti1 C4B C5B -79.8 . .
N1 Ti1 C4B C3B -25.4 3_656 .
N1 Ti1 C4B C3B 130.13(12) . .
C5B Ti1 C4B C3B 115.9 . .
Cl1 Ti1 C4B C3B -127.61(3) . .
C1B Ti1 C4B C3B 77.4 . .
C2A Ti1 C4B C3B 56.75(13) . .
C3A Ti1 C4B C3B 19.56(16) . .
C4A Ti1 C4B C3B -8.2(5) . .
C1A Ti1 C4B C3B 97.09(11) . .
C5A Ti1 C4B C3B 129.56(18) . .
C2B Ti1 C4B C3B 36.1 . .
N1 Ti1 C4B C9B 95.8 3_656 .
N1 Ti1 C4B C9B -108.63(11) . .
C5B Ti1 C4B C9B -122.8 . .
Cl1 Ti1 C4B C9B -6.38(3) . .
C1B Ti1 C4B C9B -161.3 . .
C2A Ti1 C4B C9B 177.99(13) . .
C3A Ti1 C4B C9B 140.79(16) . .
C4A Ti1 C4B C9B 113.0(5) . .
C1A Ti1 C4B C9B -141.68(12) . .
C5A Ti1 C4B C9B -109.21(19) . .
C2B Ti1 C4B C9B 157.4 . .
C3B C4B C5B C1B 0.0 . .
C9B C4B C5B C1B -171.2 . .
Ti1 C4B C5B C1B 66.2 . .
C3B C4B C5B C10B 173.5 . .
C9B C4B C5B C10B 2.4 . .
Ti1 C4B C5B C10B -120.3 . .
C3B C4B C5B Ti1 -66.2 . .
C9B C4B C5B Ti1 122.6 . .
C2B C1B C5B C4B 0.0 . .
C6B C1B C5B C4B 179.1 . .
Ti1 C1B C5B C4B -67.4 . .
C2B C1B C5B C10B -173.9 . .
C6B C1B C5B C10B 5.2 . .
Ti1 C1B C5B C10B 118.7 . .
C2B C1B C5B Ti1 67.4 . .
C6B C1B C5B Ti1 -113.5 . .
N1 Ti1 C5B C4B 73.86(5) 3_656 .
N1 Ti1 C5B C4B -170.89(6) . .
Cl1 Ti1 C5B C4B -63.26(3) . .
C1B Ti1 C5B C4B 114.6 . .
C2A Ti1 C5B C4B 96.46(15) . .
C3A Ti1 C5B C4B 55.35(15) . .
C4A Ti1 C5B C4B 14.26(17) . .
C1A Ti1 C5B C4B 136.3(2) . .
C5A Ti1 C5B C4B -28.0(4) . .
C2B Ti1 C5B C4B 77.2 . .
N1 Ti1 C5B C1B -40.73(5) 3_656 .
N1 Ti1 C5B C1B 74.52(5) . .
Cl1 Ti1 C5B C1B -177.85(3) . .
C2A Ti1 C5B C1B -18.13(16) . .
C3A Ti1 C5B C1B -59.24(15) . .
C4B Ti1 C5B C1B -114.6 . .
C4A Ti1 C5B C1B -100.33(17) . .
C1A Ti1 C5B C1B 21.7(2) . .
C5A Ti1 C5B C1B -142.6(4) . .
C2B Ti1 C5B C1B -37.4 . .
N1 Ti1 C5B C10B -160.40(6) 3_656 .
N1 Ti1 C5B C10B -45.14(7) . .
Cl1 Ti1 C5B C10B 62.49(4) . .
C1B Ti1 C5B C10B -119.7 . .
C2A Ti1 C5B C10B -137.80(16) . .
C3A Ti1 C5B C10B -178.90(15) . .
C4B Ti1 C5B C10B 125.7 . .
C4A Ti1 C5B C10B 140.01(17) . .
C1A Ti1 C5B C10B -98.0(2) . .
C5A Ti1 C5B C10B 97.7(4) . .
C2B Ti1 C5B C10B -157.1 . .
N1 Ti1 N1 C11B -158.96(6) 3_656 .
C5B Ti1 N1 C11B 48.60(7) . .
Cl1 Ti1 N1 C11B -54.32(4) . .
C1B Ti1 N1 C11B 83.0 . .
C2A Ti1 N1 C11B 99.43(10) . .
C3A Ti1 N1 C11B 109.13(13) . .
C4B Ti1 N1 C11B 40.04(13) . .
C4A Ti1 N1 C11B 55.6(2) . .
C1A Ti1 N1 C11B 65.94(9) . .
C5A Ti1 N1 C11B 40.31(9) . .
C2B Ti1 N1 C11B 111.32(5) . .
N1 Ti1 N1 C11A 156.55(8) 3_656 .
C5B Ti1 N1 C11A 4.11(9) . .
Cl1 Ti1 N1 C11A -98.81(5) . .
C1B Ti1 N1 C11A 38.50(8) . .
C2A Ti1 N1 C11A 54.94(11) . .
C3A Ti1 N1 C11A 64.64(14) . .
C4B Ti1 N1 C11A -4.45(15) . .
C4A Ti1 N1 C11A 11.1(3) . .
C1A Ti1 N1 C11A 21.45(10) . .
C5A Ti1 N1 C11A -4.18(11) . .
C2B Ti1 N1 C11A 66.83(8) . .
N1 Ti1 N1 Ti1 0.0 3_656 3_656
C5B Ti1 N1 Ti1 -152.44(3) . 3_656
Cl1 Ti1 N1 Ti1 104.64(5) . 3_656
C1B Ti1 N1 Ti1 -118.05(4) . 3_656
C2A Ti1 N1 Ti1 -101.61(10) . 3_656
C3A Ti1 N1 Ti1 -91.90(13) . 3_656
C4B Ti1 N1 Ti1 -161.00(8) . 3_656
C4A Ti1 N1 Ti1 -145.5(2) . 3_656
C1A Ti1 N1 Ti1 -135.10(10) . 3_656
C5A Ti1 N1 Ti1 -160.73(9) . 3_656
C2B Ti1 N1 Ti1 -89.72(7) . 3_656
C11B N1 C11A C12A -6.5 . .
Ti1 N1 C11A C12A -135.21(5) 3_656 .
Ti1 N1 C11A C12A 74.82(6) . .
C11B N1 C11A C13B 167.0 . .
Ti1 N1 C11A C13B 38.27(5) 3_656 .
Ti1 N1 C11A C13B -111.70(6) . .
N1 C11A C12A C14 177.0 . .
C13B C11A C12A C14 3.0 . .
N1 C11A C12A C13A 2.6 . .
C13B C11A C12A C13A -171.4 . .
C11A N1 C11B C12B -6.1 . .
Ti1 N1 C11B C12B 82.22(7) 3_656 .
Ti1 N1 C11B C12B -133.1 . .
C11A N1 C11B C13A 169.4 . .
Ti1 N1 C11B C13A -102.29(7) 3_656 .
Ti1 N1 C11B C13A 42.4 . .
N1 C11B C12B C13B -1.3 . .
C13A C11B C12B C13B -177.7 . .
N1 C11B C12B C14 171.5 . .
C13A C11B C12B C14 -4.9 . .
C11A C12A C13A C11B 4.0 . .
C14 C12A C13A C11B -170.0 . .
C12B C11B C13A C12A 7.7 . .
N1 C11B C13A C12A -167.8 . .
C12A C11A C13B C12B 6.1 . .
N1 C11A C13B C12B -167.6 . .
C11B C12B C13B C11A 7.1 . .
C14 C12B C13B C11A -165.4 . .
C11A C12A C14 C12B -8.3 . .
C13A C12A C14 C12B 165.5 . .
C11B C12B C14 C12A -4.7 . .
C13B C12B C14 C12A 167.5 . .
