#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:26:47 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/59/7055933.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_7055933
loop_
_publ_author_name
'Bortoluzzi, Marco'
'Bresciani, Giulio'
'Marchetti, Fabio'
'Pampaloni, Guido'
'Zacchini, Stefano'
_publ_section_title
;
 Synthesis and structural characterization of mixed
 halide--N,N-diethylcarbamates of group 4 metals, including a case of
 unusual tetrahydrofuran activation
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              1781
_journal_paper_doi               10.1039/C6NJ03489F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C34 H68 Cl14 N6 O12 Ti3'
_chemical_formula_weight         1392.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                106.064(5)
_cell_angle_beta                 102.815(5)
_cell_angle_gamma                104.401(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7343(6)
_cell_length_b                   11.1683(6)
_cell_length_c                   14.4997(12)
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.9815
_cell_measurement_theta_min      2.1535
_cell_volume                     1537.03(19)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0753
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22419
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.538
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1045 (selected reflections only, before parameter refinement)
 R(int) =  0.0625 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       needle
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+0.7047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4044
_reflns_number_total             6032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj03489f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055933--7055935.cif.'
_cod_original_cell_volume        1537.03(18)
_cod_database_code               7055933
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.903
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.2937(4) 0.5440(4) 0.1010(3) 0.0199(8) Uani 1 1 d . . .
C2 C 0.4996(4) 0.5159(4) 0.1868(3) 0.0297(9) Uani 1 1 d . . .
H2A H 0.5386 0.6134 0.2169 0.036 Uiso 1 1 calc R U .
H2B H 0.5698 0.4823 0.1657 0.036 Uiso 1 1 calc R U .
C3 C 0.4645(5) 0.4626(5) 0.2659(4) 0.0474(12) Uani 1 1 d . . .
H3A H 0.5460 0.4901 0.3236 0.071 Uiso 1 1 calc R U .
H3B H 0.3966 0.4971 0.2883 0.071 Uiso 1 1 calc R U .
H3C H 0.4278 0.3660 0.2371 0.071 Uiso 1 1 calc R U .
C4 C 0.3584(4) 0.3661(4) 0.0049(3) 0.0262(9) Uani 1 1 d . . .
H4A H 0.4466 0.3558 0.0021 0.031 Uiso 1 1 calc R U .
H4B H 0.3193 0.3859 -0.0554 0.031 Uiso 1 1 calc R U .
C5 C 0.2651(4) 0.2370(4) 0.0006(3) 0.0348(10) Uani 1 1 d . . .
H5A H 0.2540 0.1666 -0.0617 0.052 Uiso 1 1 calc R U .
H5B H 0.3041 0.2153 0.0591 0.052 Uiso 1 1 calc R U .
H5C H 0.1766 0.2455 0.0016 0.052 Uiso 1 1 calc R U .
C6 C 0.0595(3) 0.6882(4) 0.2081(3) 0.0187(8) Uani 1 1 d . . .
C7 C 0.0380(4) 0.8394(4) 0.3556(3) 0.0243(9) Uani 1 1 d . . .
H7A H 0.1378 0.8801 0.3792 0.029 Uiso 1 1 calc R U .
H7B H 0.0090 0.8306 0.4143 0.029 Uiso 1 1 calc R U .
C8 C -0.0255(4) 0.9283(4) 0.3144(3) 0.0338(10) Uani 1 1 d . . .
H8A H 0.0023 1.0150 0.3674 0.051 Uiso 1 1 calc R U .
H8B H 0.0044 0.9384 0.2570 0.051 Uiso 1 1 calc R U .
H8C H -0.1243 0.8890 0.2922 0.051 Uiso 1 1 calc R U .
C9 C -0.1120(4) 0.6003(4) 0.2803(3) 0.0271(9) Uani 1 1 d . . .
H9A H -0.1517 0.5305 0.2125 0.032 Uiso 1 1 calc R U .
H9B H -0.1838 0.6353 0.2963 0.032 Uiso 1 1 calc R U .
C10 C -0.0633(5) 0.5409(4) 0.3575(3) 0.0429(12) Uani 1 1 d . . .
H10A H -0.1395 0.4702 0.3565 0.064 Uiso 1 1 calc R U .
H10B H 0.0066 0.5046 0.3412 0.064 Uiso 1 1 calc R U .
H10C H -0.0254 0.6094 0.4249 0.064 Uiso 1 1 calc R U .
C11 C -0.1591(3) 0.2511(3) 0.0120(3) 0.0180(8) Uani 1 1 d . . .
C12 C -0.0308(4) 0.2394(4) 0.1685(3) 0.0269(9) Uani 1 1 d . . .
H12A H -0.0498 0.2509 0.2336 0.032 Uiso 1 1 calc R U .
H12B H 0.0340 0.3238 0.1747 0.032 Uiso 1 1 calc R U .
C13 C 0.0323(4) 0.1333(5) 0.1480(4) 0.0417(12) Uani 1 1 d . . .
H13A H 0.1161 0.1578 0.2032 0.063 Uiso 1 1 calc R U .
H13B H -0.0308 0.0499 0.1432 0.063 Uiso 1 1 calc R U .
H13C H 0.0530 0.1228 0.0843 0.063 Uiso 1 1 calc R U .
C14 C -0.2822(4) 0.1209(4) 0.0921(3) 0.0227(8) Uani 1 1 d . . .
H14A H -0.2590 0.0711 0.1365 0.027 Uiso 1 1 calc R U .
H14B H -0.3342 0.0563 0.0234 0.027 Uiso 1 1 calc R U .
C15 C -0.3693(4) 0.1979(4) 0.1310(3) 0.0295(9) Uani 1 1 d . . .
H15A H -0.4517 0.1368 0.1320 0.044 Uiso 1 1 calc R U .
H15B H -0.3187 0.2608 0.1995 0.044 Uiso 1 1 calc R U .
H15C H -0.3939 0.2460 0.0865 0.044 Uiso 1 1 calc R U .
C16 C 0.6783(4) 0.1773(4) 0.4072(3) 0.0292(9) Uani 1 1 d . . .
H16A H 0.6032 0.1267 0.3433 0.035 Uiso 1 1 calc R U .
H16B H 0.6685 0.1298 0.4549 0.035 Uiso 1 1 calc R U .
C17 C 0.6736(5) 0.7970(5) 0.5257(4) 0.0405(11) Uani 1 1 d . . .
H17A H 0.6886 0.8722 0.5872 0.049 Uiso 1 1 calc R U .
H17B H 0.5747 0.7539 0.4929 0.049 Uiso 1 1 calc R U .
Cl1 Cl 0.33783(9) 1.04198(9) 0.21945(7) 0.0235(2) Uani 1 1 d . . .
Cl2 Cl 0.41013(9) 0.87641(9) 0.37481(7) 0.0238(2) Uani 1 1 d . . .
Cl3 Cl 0.55275(9) 0.86903(9) 0.19062(7) 0.0226(2) Uani 1 1 d . . .
Cl4 Cl 0.83442(10) 0.18662(10) 0.38362(8) 0.0308(2) Uani 1 1 d . . .
Cl5 Cl 0.66798(11) 0.33617(11) 0.45833(10) 0.0419(3) Uani 1 1 d . . .
Cl6 Cl 0.74588(11) 0.85638(11) 0.44232(8) 0.0380(3) Uani 1 1 d . . .
Cl7 Cl 0.74384(15) 0.68339(13) 0.56005(11) 0.0619(4) Uani 1 1 d . . .
N1 N 0.3817(3) 0.4789(3) 0.0964(2) 0.0212(7) Uani 1 1 d . . .
N2 N -0.0009(3) 0.7077(3) 0.2786(2) 0.0198(7) Uani 1 1 d . . .
N3 N -0.1560(3) 0.2086(3) 0.0889(2) 0.0193(7) Uani 1 1 d . . .
O1 O 0.3172(2) 0.6428(2) 0.18044(18) 0.0192(5) Uani 1 1 d . . .
O2 O 0.1866(2) 0.5039(2) 0.02348(18) 0.0190(5) Uani 1 1 d . . .
O3 O 0.1505(2) 0.7877(2) 0.20740(18) 0.0182(5) Uani 1 1 d . . .
O4 O 0.0257(2) 0.5706(2) 0.14282(18) 0.0183(5) Uani 1 1 d . . .
O5 O -0.0465(2) 0.3264(2) 0.00961(18) 0.0181(5) Uani 1 1 d . . .
O6 O 0.2714(2) 0.7815(2) 0.05684(18) 0.0200(6) Uani 1 1 d . . .
Ti1 Ti 0.0000 0.5000 0.0000 0.0168(2) Uani 1 2 d S . P
Ti2 Ti 0.33807(6) 0.83117(6) 0.20479(5) 0.01739(16) 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'
O O 0.0106 0.0060 '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
O1 C1 O2 122.6(3) . .
O1 C1 N1 119.6(3) . .
O2 C1 N1 117.8(3) . .
N1 C2 C3 113.1(3) . .
N1 C2 H2A 109.0 . .
C3 C2 H2A 109.0 . .
N1 C2 H2B 109.0 . .
C3 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 C5 113.6(3) . .
N1 C4 H4A 108.8 . .
C5 C4 H4A 108.8 . .
N1 C4 H4B 108.8 . .
C5 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O3 C6 O4 122.4(3) . .
O3 C6 N2 118.4(3) . .
O4 C6 N2 119.1(3) . .
N2 C7 C8 111.5(3) . .
N2 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N2 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 C10 111.7(3) . .
N2 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N2 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O6 C11 O5 121.9(3) 2_565 .
O6 C11 N3 119.5(3) 2_565 .
O5 C11 N3 118.6(3) . .
N3 C12 C13 112.1(3) . .
N3 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
N3 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C14 C15 111.8(3) . .
N3 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
N3 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 107.9 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Cl5 C16 Cl4 111.2(2) . .
Cl5 C16 H16A 109.4 . .
Cl4 C16 H16A 109.4 . .
Cl5 C16 H16B 109.4 . .
Cl4 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
Cl7 C17 Cl6 111.5(2) . .
Cl7 C17 H17A 109.3 . .
Cl6 C17 H17A 109.3 . .
Cl7 C17 H17B 109.3 . .
Cl6 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
C1 N1 C4 120.7(3) . .
C1 N1 C2 119.0(3) . .
C4 N1 C2 120.1(3) . .
C6 N2 C7 120.5(3) . .
C6 N2 C9 121.5(3) . .
C7 N2 C9 118.0(3) . .
C11 N3 C12 122.2(3) . .
C11 N3 C14 119.5(3) . .
C12 N3 C14 118.2(3) . .
C1 O1 Ti2 133.2(2) . .
C1 O2 Ti1 136.6(2) . .
C6 O3 Ti2 137.3(2) . .
C6 O4 Ti1 134.5(2) . .
C11 O5 Ti1 130.8(2) . .
C11 O6 Ti2 138.2(2) 2_565 .
O4 Ti1 O4 180.0 2_565 .
O4 Ti1 O5 87.62(10) 2_565 2_565
O4 Ti1 O5 92.38(10) . 2_565
O4 Ti1 O5 92.38(10) 2_565 .
O4 Ti1 O5 87.62(10) . .
O5 Ti1 O5 180.0 2_565 .
O4 Ti1 O2 87.79(10) 2_565 .
O4 Ti1 O2 92.21(10) . .
O5 Ti1 O2 91.40(9) 2_565 .
O5 Ti1 O2 88.60(9) . .
O4 Ti1 O2 92.21(10) 2_565 2_565
O4 Ti1 O2 87.79(10) . 2_565
O5 Ti1 O2 88.60(9) 2_565 2_565
O5 Ti1 O2 91.40(9) . 2_565
O2 Ti1 O2 180.0 . 2_565
O3 Ti2 O6 89.56(10) . .
O3 Ti2 O1 87.09(10) . .
O6 Ti2 O1 86.87(10) . .
O3 Ti2 Cl2 89.27(8) . .
O6 Ti2 Cl2 176.78(8) . .
O1 Ti2 Cl2 90.08(8) . .
O3 Ti2 Cl3 175.74(8) . .
O6 Ti2 Cl3 87.04(7) . .
O1 Ti2 Cl3 90.16(7) . .
Cl2 Ti2 Cl3 94.00(4) . .
O3 Ti2 Cl1 88.13(7) . .
O6 Ti2 Cl1 88.46(8) . .
O1 Ti2 Cl1 173.34(8) . .
Cl2 Ti2 Cl1 94.49(4) . .
Cl3 Ti2 Cl1 94.35(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.279(4) .
C1 O2 1.295(4) .
C1 N1 1.329(4) .
C2 N1 1.482(5) .
C2 C3 1.506(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 N1 1.477(5) .
C4 C5 1.513(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 O3 1.288(4) .
C6 O4 1.294(4) .
C6 N2 1.325(4) .
C7 N2 1.471(4) .
C7 C8 1.514(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N2 1.476(4) .
C9 C10 1.514(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 O6 1.277(4) 2_565
C11 O5 1.303(4) .
C11 N3 1.324(4) .
C12 N3 1.456(4) .
C12 C13 1.499(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 N3 1.479(4) .
C14 C15 1.517(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 Cl5 1.766(4) .
C16 Cl4 1.767(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 Cl7 1.757(4) .
C17 Cl6 1.763(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
Cl1 Ti2 2.3054(11) .
Cl2 Ti2 2.2805(11) .
Cl3 Ti2 2.3033(10) .
O1 Ti2 1.980(2) .
O2 Ti1 1.943(2) .
O3 Ti2 1.962(2) .
O4 Ti1 1.929(2) .
O5 Ti1 1.930(2) .
O6 C11 1.276(4) 2_565
O6 Ti2 1.971(2) .
Ti1 O4 1.929(2) 2_565
Ti1 O5 1.930(2) 2_565
Ti1 O2 1.943(2) 2_565
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
O1 C1 N1 C4 -178.8(3) .
O2 C1 N1 C4 1.1(5) .
O1 C1 N1 C2 4.8(5) .
O2 C1 N1 C2 -175.3(3) .
C5 C4 N1 C1 -83.1(4) .
C5 C4 N1 C2 93.2(4) .
C3 C2 N1 C1 78.0(4) .
C3 C2 N1 C4 -98.5(4) .
O3 C6 N2 C7 -1.5(5) .
O4 C6 N2 C7 178.3(3) .
O3 C6 N2 C9 176.1(3) .
O4 C6 N2 C9 -4.1(5) .
C8 C7 N2 C6 79.1(4) .
C8 C7 N2 C9 -98.6(4) .
C10 C9 N2 C6 101.0(4) .
C10 C9 N2 C7 -81.4(4) .
O6 C11 N3 C12 178.4(3) 2_565
O5 C11 N3 C12 -2.1(5) .
O6 C11 N3 C14 1.7(5) 2_565
O5 C11 N3 C14 -178.8(3) .
C13 C12 N3 C11 -94.0(4) .
C13 C12 N3 C14 82.7(4) .
C15 C14 N3 C11 -80.8(4) .
C15 C14 N3 C12 102.4(4) .
O2 C1 O1 Ti2 -58.6(4) .
N1 C1 O1 Ti2 121.3(3) .
O1 C1 O2 Ti1 -31.5(5) .
N1 C1 O2 Ti1 148.6(3) .
O4 C6 O3 Ti2 -51.6(5) .
N2 C6 O3 Ti2 128.1(3) .
O3 C6 O4 Ti1 -39.2(5) .
N2 C6 O4 Ti1 141.1(3) .
O6 C11 O5 Ti1 55.2(4) 2_565
N3 C11 O5 Ti1 -124.3(3) .
