#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:12:19 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/34/7703407.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_7703407
loop_
_publ_author_name
'Fischer, Malte'
'Vincent-Heldt, Lisa'
'Hillje, Malena'
'Schmidtmann, Marc'
'Beckhaus, Ruediger'
_publ_section_title
;
 Synthesis of a titanium ethylene complex via C-H-activation and
 alternative access to
 Cp₂Ti(η²-Me₃SiC₂SiMe₃).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2068
_journal_page_last               2072
_journal_paper_doi               10.1039/d0dt00237b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_structural     Ti(C2H4)(C10H15)(C15H19)
_chemical_formula_sum            'C27 H38 Ti'
_chemical_formula_weight         410.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1810(3)
_cell_length_b                   11.4645(4)
_cell_length_c                   20.7463(7)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      2.43
_cell_volume                     2183.66(13)
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.726
_diffrn_reflns_theta_min         1.963
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       rod
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3511
_reflns_number_total             4547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00237b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7703407--7703408.cif.'
_cod_database_code               7703407
_shelx_shelxl_version_number     2017/1
_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   0.889
_shelx_estimated_absorpt_t_max   0.976
_exptl_absorpt_special_details
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.81446(3) 0.250000 0.41375(2) 0.02111(9) Uani 1 2 d S T P B .
C1 C 1.05850(19) 0.250000 0.37031(9) 0.0396(5) Uani 1 2 d S T P B .
C2 C 0.98495(13) 0.14959(13) 0.34692(6) 0.0313(3) Uani 1 1 d . . . . .
C3 C 0.86989(12) 0.18821(10) 0.30692(6) 0.0221(2) Uani 1 1 d . . . . .
C4 C 1.1990(2) 0.250000 0.40663(12) 0.0776(13) Uani 1 2 d S T P . .
H4B H 1.277208 0.278361 0.378581 0.116 Uiso 0.5 1 calc R U P A -1
H4A H 1.221399 0.170489 0.420853 0.116 Uiso 0.5 1 calc R U P A -1
H4C H 1.190455 0.301150 0.444292 0.116 Uiso 0.5 1 calc R U P A -1
C5 C 1.0256(2) 0.02345(17) 0.35712(10) 0.0588(6) Uani 1 1 d . . . . .
H5A H 1.099101 0.017950 0.391238 0.088 Uiso 1 1 calc R U . . .
H5B H 1.065211 -0.008714 0.317020 0.088 Uiso 1 1 calc R U . . .
H5C H 0.938865 -0.020852 0.369737 0.088 Uiso 1 1 calc R U . . .
C6 C 0.78052(17) 0.11334(13) 0.26269(7) 0.0359(3) Uani 1 1 d . . . . .
H6A H 0.686284 0.150881 0.254829 0.054 Uiso 1 1 calc R U . . .
H6B H 0.764833 0.036902 0.282663 0.054 Uiso 1 1 calc R U . . .
H6C H 0.832081 0.103349 0.221701 0.054 Uiso 1 1 calc R U . . .
C7A C 0.7012(3) 0.250000 0.52386(11) 0.0253(5) Uani 0.677(3) 2 d S T P B 1
C8A C 0.7911(2) 0.1508(2) 0.51505(9) 0.0326(5) Uani 0.677(3) 1 d . . P B 1
H8A H 0.759867 0.071851 0.517136 0.039 Uiso 0.677(3) 1 calc R U P B 1
C9A C 0.93234(14) 0.18800(17) 0.50285(6) 0.0419(4) Uani 0.677(3) 1 d . . P B 1
H9A H 1.014456 0.139242 0.495755 0.050 Uiso 0.677(3) 1 calc R U P B 1
C10A C 0.5423(3) 0.250000 0.54178(12) 0.0224(5) Uani 0.677(3) 2 d S T P B 1
H10A H 0.485052 0.250001 0.500763 0.027 Uiso 0.677(3) 2 calc R U P B 1
C11A C 0.4970(3) 0.1403(2) 0.58032(13) 0.0256(5) Uani 0.677(3) 1 d . . P B 1
H11A H 0.527156 0.068590 0.556354 0.031 Uiso 0.677(3) 1 calc R U P B 1
C12A C 0.3313(4) 0.1417(6) 0.5883(3) 0.0276(7) Uani 0.677(3) 1 d . . P B 1
H12B H 0.284237 0.140413 0.545376 0.033 Uiso 0.677(3) 1 calc R U P B 1
H12A H 0.299809 0.071269 0.612199 0.033 Uiso 0.677(3) 1 calc R U P B 1
C13A C 0.2844(12) 0.250000 0.6247(6) 0.0254(11) Uani 0.677(3) 2 d S T P B 1
H13A H 0.175811 0.250000 0.628563 0.030 Uiso 0.677(3) 2 calc R U P B 1
C14A C 0.3527(11) 0.250000 0.6944(6) 0.038(2) Uani 0.677(3) 2 d S T P B 1
H14A H 0.321546 0.320148 0.718538 0.045 Uiso 0.3386(14) 1 calc R U P B 1
H14B H 0.321546 0.179852 0.718538 0.045 Uiso 0.3386(14) 1 calc R U P B 1
C15A C 0.5200(5) 0.250000 0.6851(2) 0.0397(12) Uani 0.677(3) 2 d S T P B 1
H15A H 0.568389 0.250000 0.728303 0.048 Uiso 0.677(3) 2 calc R U P B 1
C16A C 0.5666(3) 0.1404(3) 0.64749(14) 0.0354(6) Uani 0.677(3) 1 d . . P B 1
H16B H 0.674022 0.138845 0.643324 0.043 Uiso 0.677(3) 1 calc R U P B 1
H16A H 0.536067 0.069689 0.671336 0.043 Uiso 0.677(3) 1 calc R U P B 1
C17A C 0.59462(14) 0.18755(14) 0.38877(6) 0.0324(3) Uani 0.677(3) 1 d . . P B 1
H17A H 0.583772 0.149014 0.346334 0.039 Uiso 0.677(3) 1 calc R U P B 1
H17B H 0.538921 0.149014 0.423641 0.039 Uiso 0.677(3) 1 calc R U P B 1
C7B C 0.6025(5) 0.250000 0.4960(2) 0.0186(9) Uani 0.323(3) 2 d S T P B 2
C8B C 0.5960(4) 0.1507(4) 0.45520(18) 0.0277(9) Uani 0.323(3) 1 d . . P B 2
H8B H 0.592934 0.072043 0.469496 0.033 Uiso 0.323(3) 1 calc R U P B 2
C9B C 0.59462(14) 0.18755(14) 0.38877(6) 0.0324(3) Uani 0.323(3) 1 d . . P B 2
H9B H 0.593871 0.138277 0.351953 0.039 Uiso 0.323(3) 1 calc R U P B 2
C10B C 0.6070(5) 0.250000 0.5682(2) 0.0171(8) Uani 0.323(3) 2 d S T P B 2
H10B H 0.711755 0.250001 0.581354 0.021 Uiso 0.323(3) 2 calc R U P B 2
C11B C 0.5344(5) 0.1416(4) 0.5995(2) 0.0185(8) Uani 0.323(3) 1 d . . P B 2
H11B H 0.579108 0.069767 0.580646 0.022 Uiso 0.323(3) 1 calc R U P B 2
C12B C 0.3713(8) 0.1401(11) 0.5857(6) 0.0266(14) Uani 0.323(3) 1 d . . P B 2
H12D H 0.327229 0.068720 0.604168 0.032 Uiso 0.323(3) 1 calc R U P B 2
H12C H 0.354553 0.139401 0.538536 0.032 Uiso 0.323(3) 1 calc R U P B 2
C13B C 0.299(3) 0.250000 0.6159(13) 0.041(6) Uani 0.323(3) 2 d S T P B 2
H13B H 0.191507 0.249999 0.608199 0.050 Uiso 0.323(3) 2 calc R U P B 2
C14B C 0.332(2) 0.250000 0.6861(10) 0.021(2) Uani 0.323(3) 2 d S T P B 2
H14C H 0.286655 0.180258 0.705973 0.025 Uiso 0.1614(14) 1 calc R U P B 2
H14D H 0.286655 0.319742 0.705973 0.025 Uiso 0.1614(14) 1 calc R U P B 2
C15B C 0.4912(11) 0.250000 0.7007(5) 0.0265(16) Uani 0.323(3) 2 d S T P B 2
H15B H 0.505795 0.249999 0.748514 0.032 Uiso 0.323(3) 2 calc R U P B 2
C16B C 0.5615(7) 0.1419(5) 0.6719(2) 0.0269(10) Uani 0.323(3) 1 d . . P B 2
H16C H 0.519234 0.070883 0.691604 0.032 Uiso 0.323(3) 1 calc R U P B 2
H16D H 0.667548 0.142345 0.680648 0.032 Uiso 0.323(3) 1 calc R U P B 2
C17B C 0.93234(14) 0.18800(17) 0.50285(6) 0.0419(4) Uani 0.323(3) 1 d . . P B 2
H17C H 0.872059 0.149571 0.536229 0.050 Uiso 0.323(3) 1 calc R U P B 2
H17D H 1.027629 0.149571 0.495921 0.050 Uiso 0.323(3) 1 calc R U P B 2
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'
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
C17A Ti1 C17A 37.92(8) . 7_565
C17A Ti1 C9B 37.92(8) . 7_565
C17A Ti1 C9B 0.00(7) 7_565 7_565
C17A Ti1 C17B 137.24(5) . 7_565
C17A Ti1 C17B 121.98(6) 7_565 7_565
C17A Ti1 C9A 137.24(5) . 7_565
C17A Ti1 C9A 121.98(6) 7_565 7_565
C17A Ti1 C9A 121.98(6) . .
C17A Ti1 C9A 137.24(5) 7_565 .
C9A Ti1 C9A 36.71(10) 7_565 .
C9B Ti1 C17B 121.98(6) . .
C9B Ti1 C17B 137.24(5) 7_565 .
C17B Ti1 C17B 36.71(10) 7_565 .
C17A Ti1 C3 94.22(5) . 7_565
C17A Ti1 C3 83.12(4) 7_565 7_565
C9A Ti1 C3 124.47(5) 7_565 7_565
C9A Ti1 C3 138.88(5) . 7_565
C9B Ti1 C3 83.12(4) . .
C17A Ti1 C3 83.12(4) . .
C17A Ti1 C3 94.22(5) 7_565 .
C9B Ti1 C3 94.22(5) 7_565 .
C17B Ti1 C3 138.88(5) 7_565 .
C9A Ti1 C3 138.88(5) 7_565 .
C9A Ti1 C3 124.47(5) . .
C17B Ti1 C3 124.47(5) . .
C3 Ti1 C3 34.61(6) 7_565 .
C17A Ti1 C2 128.38(5) . 7_565
C17A Ti1 C2 107.90(5) 7_565 7_565
C9A Ti1 C2 90.54(5) 7_565 7_565
C9A Ti1 C2 108.25(5) . 7_565
C3 Ti1 C2 34.51(4) 7_565 7_565
C3 Ti1 C2 57.51(4) . 7_565
C9B Ti1 C2 107.90(5) . .
C17A Ti1 C2 107.90(5) . .
C17A Ti1 C2 128.37(5) 7_565 .
C9B Ti1 C2 128.37(5) 7_565 .
C17B Ti1 C2 108.25(5) 7_565 .
C9A Ti1 C2 108.25(5) 7_565 .
C9A Ti1 C2 90.54(5) . .
C17B Ti1 C2 90.54(5) . .
C3 Ti1 C2 57.51(4) 7_565 .
C3 Ti1 C2 34.51(4) . .
C2 Ti1 C2 57.67(7) 7_565 .
C17A Ti1 C8A 88.28(6) . .
C17A Ti1 C8A 106.15(6) 7_565 .
C9A Ti1 C8A 58.32(7) 7_565 .
C9A Ti1 C8A 34.53(6) . .
C3 Ti1 C8A 167.21(6) 7_565 .
C3 Ti1 C8A 133.88(7) . .
C2 Ti1 C8A 142.76(6) 7_565 .
C2 Ti1 C8A 109.80(6) . .
C17A Ti1 C8A 106.15(6) . 7_565
C17A Ti1 C8A 88.28(6) 7_565 7_565
C9A Ti1 C8A 34.53(6) 7_565 7_565
C9A Ti1 C8A 58.32(7) . 7_565
C3 Ti1 C8A 133.88(7) 7_565 7_565
C3 Ti1 C8A 167.21(6) . 7_565
C2 Ti1 C8A 109.80(6) 7_565 7_565
C2 Ti1 C8A 142.76(6) . 7_565
C8A Ti1 C8A 56.61(12) . 7_565
C9B Ti1 C1 139.65(5) . .
C17A Ti1 C1 139.65(5) . .
C17A Ti1 C1 139.65(5) 7_565 .
C9B Ti1 C1 139.65(5) 7_565 .
C17B Ti1 C1 81.99(5) 7_565 .
C9A Ti1 C1 81.99(5) 7_565 .
C9A Ti1 C1 81.99(5) . .
C17B Ti1 C1 81.99(5) . .
C3 Ti1 C1 56.95(5) 7_565 .
C3 Ti1 C1 56.95(5) . .
C2 Ti1 C1 34.40(4) 7_565 .
C2 Ti1 C1 34.40(4) . .
C8A Ti1 C1 114.19(6) . .
C8A Ti1 C1 114.19(6) 7_565 .
C9B Ti1 C8B 35.45(10) . .
C9B Ti1 C8B 59.06(11) 7_565 .
C17B Ti1 C8B 104.49(9) 7_565 .
C17B Ti1 C8B 87.65(10) . .
C3 Ti1 C8B 129.55(9) 7_565 .
C3 Ti1 C8B 111.21(9) . .
C2 Ti1 C8B 163.81(10) 7_565 .
C2 Ti1 C8B 120.96(11) . .
C1 Ti1 C8B 152.43(11) . .
C17A Ti1 C8B 59.06(11) . 7_565
C17A Ti1 C8B 35.46(10) 7_565 7_565
C9A Ti1 C8B 87.65(10) 7_565 7_565
C9A Ti1 C8B 104.49(9) . 7_565
C3 Ti1 C8B 111.21(9) 7_565 7_565
C3 Ti1 C8B 129.55(9) . 7_565
C2 Ti1 C8B 120.96(10) 7_565 7_565
C2 Ti1 C8B 163.81(10) . 7_565
C8A Ti1 C8B 80.81(10) . 7_565
C8A Ti1 C8B 53.26(11) 7_565 7_565
C1 Ti1 C8B 152.43(11) . 7_565
C17A Ti1 C7A 80.48(6) . .
C17A Ti1 C7A 80.48(6) 7_565 .
C9A Ti1 C7A 56.85(6) 7_565 .
C9A Ti1 C7A 56.85(6) . .
C3 Ti1 C7A 159.30(4) 7_565 .
C3 Ti1 C7A 159.30(4) . .
C2 Ti1 C7A 143.16(5) 7_565 .
C2 Ti1 C7A 143.16(5) . .
C8A Ti1 C7A 33.46(6) . .
C8A Ti1 C7A 33.46(6) 7_565 .
C1 Ti1 C7A 136.38(7) . .
C9B Ti1 C7B 57.75(10) . .
C9B Ti1 C7B 57.75(10) 7_565 .
C17B Ti1 C7B 79.66(10) 7_565 .
C17B Ti1 C7B 79.66(10) . .
C3 Ti1 C7B 140.73(10) 7_565 .
C3 Ti1 C7B 140.73(10) . .
C2 Ti1 C7B 151.16(4) 7_565 .
C2 Ti1 C7B 151.17(4) . .
C1 Ti1 C7B 160.65(12) . .
C8B Ti1 C7B 32.53(10) . .
C8B Ti1 C7B 32.53(10) 7_565 .
C2 C1 C2 108.31(16) 7_565 .
C2 C1 C4 125.66(8) 7_565 .
C2 C1 C4 125.66(8) . .
C2 C1 Ti1 71.72(8) 7_565 .
C2 C1 Ti1 71.72(8) . .
C4 C1 Ti1 127.80(14) . .
C3 C2 C1 107.58(12) . .
C3 C2 C5 124.55(15) . .
C1 C2 C5 127.70(14) . .
C3 C2 Ti1 72.55(7) . .
C1 C2 Ti1 73.88(9) . .
C5 C2 Ti1 122.89(9) . .
C2 C3 C3 108.24(8) . 7_565
C2 C3 C6 126.02(12) . .
C3 C3 C6 124.89(8) 7_565 .
C2 C3 Ti1 72.95(7) . .
C3 C3 Ti1 72.69(3) 7_565 .
C6 C3 Ti1 128.48(8) . .
C1 C4 H4B 109.5 . .
C1 C4 H4A 109.5 . .
H4B C4 H4A 109.5 . .
C1 C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8A C7A C8A 106.8(2) . 7_565
C8A C7A C10A 126.59(12) . .
C8A C7A C10A 126.59(12) 7_565 .
C8A C7A Ti1 68.98(12) . .
C8A C7A Ti1 68.98(12) 7_565 .
C10A C7A Ti1 128.76(16) . .
C9A C8A C7A 108.7(2) . .
C9A C8A Ti1 67.11(9) . .
C7A C8A Ti1 77.56(13) . .
C9A C8A H8A 125.7 . .
C7A C8A H8A 125.7 . .
Ti1 C8A H8A 121.2 . .
C8A C9A C9A 107.91(13) . 7_565
C8A C9A Ti1 78.36(9) . .
C9A C9A Ti1 71.64(5) 7_565 .
C8A C9A H9A 126.0 . .
C9A C9A H9A 126.0 7_565 .
Ti1 C9A H9A 116.0 . .
C7A C10A C11A 112.81(14) . .
C7A C10A C11A 112.81(14) . 7_565
C11A C10A C11A 108.8(2) . 7_565
C7A C10A H10A 107.4 . .
C11A C10A H10A 107.4 . .
C11A C10A H10A 107.4 7_565 .
C12A C11A C16A 108.4(3) . .
C12A C11A C10A 108.3(3) . .
C16A C11A C10A 111.0(2) . .
C12A C11A H11A 109.7 . .
C16A C11A H11A 109.7 . .
C10A C11A H11A 109.7 . .
C13A C12A C11A 110.1(6) . .
C13A C12A H12B 109.6 . .
C11A C12A H12B 109.6 . .
C13A C12A H12A 109.6 . .
C11A C12A H12A 109.6 . .
H12B C12A H12A 108.1 . .
C12A C13A C12A 110.1(9) 7_565 .
C12A C13A C14A 110.1(6) 7_565 .
C12A C13A C14A 110.1(6) . .
C12A C13A H13A 108.8 7_565 .
C12A C13A H13A 108.8 . .
C14A C13A H13A 108.8 . .
C15A C14A C13A 106.3(9) . .
C15A C14A H14A 110.5 . .
C13A C14A H14A 110.5 . .
C15A C14A H14B 110.5 . .
C13A C14A H14B 110.5 . .
H14A C14A H14B 108.7 . .
C15A C14A H14C 127.7(13) . 7_565
C13A C14A H14C 88.9(18) . 7_565
H14A C14A H14C 23.5 . 7_565
H14B C14A H14C 110.0 . 7_565
C15A C14A H14D 127.7(13) . 7_565
C13A C14A H14D 88.9(18) . 7_565
H14A C14A H14D 110.0 . 7_565
H14B C14A H14D 23.5 . 7_565
C16A C15A C16A 109.4(3) 7_565 .
C16A C15A C14A 109.8(3) 7_565 .
C16A C15A C14A 109.8(3) . .
C16A C15A H15A 109.3 7_565 .
C16A C15A H15A 109.3 . .
C14A C15A H15A 109.3 . .
C11A C16A C15A 110.2(3) . .
C11A C16A H16B 109.6 . .
C15A C16A H16B 109.6 . .
C11A C16A H16A 109.6 . .
C15A C16A H16A 109.6 . .
H16B C16A H16A 108.1 . .
C17A C17A Ti1 71.04(4) 7_565 .
C17A C17A H17A 116.5 7_565 .
Ti1 C17A H17A 116.5 . .
C17A C17A H17B 116.5 7_565 .
Ti1 C17A H17B 116.5 . .
H17A C17A H17B 113.5 . .
C8B C7B C10B 126.7(2) . .
C8B C7B C10B 126.7(2) 7_565 .
C8B C7B Ti1 68.8(2) . .
C8B C7B Ti1 68.8(2) 7_565 .
C10B C7B Ti1 129.7(3) . .
C7B C8B C9B 109.6(3) . .
C7B C8B Ti1 78.7(2) . .
C9B C8B Ti1 62.45(14) . .
C7B C8B H8B 125.2 . .
C9B C8B H8B 125.2 . .
Ti1 C8B H8B 124.9 . .
C9B C9B C8B 107.03(18) 7_565 .
C9B C9B Ti1 71.04(4) 7_565 .
C8B C9B Ti1 82.09(15) . .
C9B C9B H9B 126.5 7_565 .
C8B C9B H9B 126.5 . .
Ti1 C9B H9B 112.9 . .
C7B C10B C11B 114.0(3) . .
C11B C10B C11B 106.4(5) 7_565 .
C7B C10B H10B 107.4 . .
C11B C10B H10B 107.4 7_565 .
C11B C10B H10B 107.4 . .
C16B C11B C12B 110.2(6) . .
C16B C11B C10B 109.9(4) . .
C12B C11B C10B 110.6(6) . .
C16B C11B H11B 108.7 . .
C12B C11B H11B 108.7 . .
C10B C11B H11B 108.7 . .
C11B C12B C13B 109.5(11) . .
C11B C12B H12D 109.8 . .
C13B C12B H12D 109.8 . .
C11B C12B H12C 109.8 . .
C13B C12B H12C 109.8 . .
H12D C12B H12C 108.2 . .
C14B C13B C12B 108.0(12) . .
C14B C13B H13B 110.9 . .
C12B C13B H13B 110.9 . .
C12B C13B H13B 110.9 7_565 .
C13B C14B C15B 113.4(16) . .
C13B C14B H14C 108.9 . .
C15B C14B H14C 108.9 . .
C13B C14B H14D 108.9 . .
C15B C14B H14D 108.9 . .
H14C C14B H14D 107.7 . .
H14A C14B H14B 99.6 7_565 7_565
C14B C15B C16B 109.6(7) . .
C14B C15B C16B 109.6(7) . 7_565
C16B C15B C16B 109.2(6) . 7_565
C14B C15B H15B 109.4 . .
C16B C15B H15B 109.4 . .
C16B C15B H15B 109.4 7_565 .
C15B C16B C11B 108.7(6) . .
C15B C16B H16C 110.0 . .
C11B C16B H16C 110.0 . .
C15B C16B H16D 110.0 . .
C11B C16B H16D 110.0 . .
H16C C16B H16D 108.3 . .
C17B C17B Ti1 71.64(5) 7_565 .
C17B C17B H17C 116.4 7_565 .
Ti1 C17B H17C 116.4 . .
C17B C17B H17D 116.4 7_565 .
Ti1 C17B H17D 116.4 . .
H17C C17B H17D 113.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 C9B 2.2034(13) .
Ti1 C17A 2.2034(13) .
Ti1 C17A 2.2034(13) 7_565
Ti1 C9B 2.2034(13) 7_565
Ti1 C17B 2.2569(13) 7_565
Ti1 C9A 2.2569(13) 7_565
Ti1 C9A 2.2569(13) .
Ti1 C17B 2.2569(13) .
Ti1 C3 2.3817(12) 7_565
Ti1 C3 2.3818(12) .
Ti1 C2 2.3869(13) 7_565
Ti1 C2 2.3870(13) .
Ti1 C8A 2.3994(19) .
Ti1 C8A 2.3995(19) 7_565
Ti1 C1 2.4149(17) .
Ti1 C8B 2.462(4) .
Ti1 C8B 2.462(4) 7_565
Ti1 C7A 2.510(2) .
Ti1 C7B 2.588(4) .
C1 C2 1.4201(19) 7_565
C1 C2 1.4201(19) .
C1 C4 1.494(3) .
C2 C3 1.4144(17) .
C2 C5 1.508(2) .
C3 C3 1.417(2) 7_565
C3 C6 1.5005(18) .
C4 H4B 0.9800 .
C4 H4A 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7A C8A 1.417(3) .
C7A C8A 1.417(3) 7_565
C7A C10A 1.506(3) .
C8A C9A 1.389(2) .
C8A H8A 0.9500 .
C9A C9A 1.422(4) 7_565
C9A H9A 0.9500 .
C10A C11A 1.547(3) .
C10A C11A 1.547(3) 7_565
C10A H10A 1.0000 .
C11A C12A 1.531(4) .
C11A C16A 1.533(4) .
C11A H11A 1.0000 .
C12A C13A 1.516(9) .
C12A H12B 0.9900 .
C12A H12A 0.9900 .
C13A C14A 1.576(17) .
C13A H13A 1.0000 .
C14A C15A 1.547(11) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A H14C 1.032(18) 7_565
C14A H14D 1.032(19) 7_565
C15A C16A 1.540(4) 7_565
C15A C16A 1.540(4) .
C15A H15A 1.0000 .
C16A H16B 0.9900 .
C16A H16A 0.9900 .
C17A C17A 1.432(3) 7_565
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C7B C8B 1.420(5) .
C7B C8B 1.420(5) 7_565
C7B C10B 1.498(7) .
C8B C9B 1.442(4) .
C8B H8B 0.9500 .
C9B C9B 1.432(3) 7_565
C9B H9B 0.9500 .
C10B C11B 1.552(6) 7_565
C10B C11B 1.552(6) .
C10B H10B 1.0000 .
C11B C16B 1.523(7) .
C11B C12B 1.525(9) .
C11B H11B 1.0000 .
C12B C13B 1.557(19) .
C12B H12D 0.9900 .
C12B H12C 0.9900 .
C13B C14B 1.49(3) .
C13B H13B 1.0000 .
C14B C15B 1.50(2) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B C16B 1.520(7) .
C15B C16B 1.520(7) 7_565
C15B H15B 1.0000 .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B C17B 1.422(4) 7_565
C17B H17C 0.9900 .
C17B H17D 0.9900 .
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
C2 C1 C2 C3 2.43(19) 7_565 .
C4 C1 C2 C3 -170.90(17) . .
Ti1 C1 C2 C3 65.23(9) . .
C2 C1 C2 C5 177.80(10) 7_565 .
C4 C1 C2 C5 4.5(3) . .
Ti1 C1 C2 C5 -119.41(14) . .
C2 C1 C2 Ti1 -62.79(12) 7_565 .
C4 C1 C2 Ti1 123.88(19) . .
C1 C2 C3 C3 -1.50(12) . 7_565
C5 C2 C3 C3 -177.05(11) . 7_565
Ti1 C2 C3 C3 64.61(3) . 7_565
C1 C2 C3 C6 168.31(13) . .
C5 C2 C3 C6 -7.2(2) . .
Ti1 C2 C3 C6 -125.57(12) . .
C1 C2 C3 Ti1 -66.12(10) . .
C5 C2 C3 Ti1 118.34(13) . .
C8A C7A C8A C9A 1.5(3) 7_565 .
C10A C7A C8A C9A -176.3(2) . .
Ti1 C7A C8A C9A 60.32(12) . .
C8A C7A C8A Ti1 -58.86(18) 7_565 .
C10A C7A C8A Ti1 123.4(2) . .
C7A C8A C9A C9A -0.92(17) . 7_565
Ti1 C8A C9A C9A 66.14(5) . 7_565
C7A C8A C9A Ti1 -67.06(15) . .
C8A C7A C10A C11A 26.8(3) . .
C8A C7A C10A C11A -150.5(2) 7_565 .
Ti1 C7A C10A C11A 118.13(17) . .
C8A C7A C10A C11A 150.5(2) . 7_565
C8A C7A C10A C11A -26.8(3) 7_565 7_565
Ti1 C7A C10A C11A -118.14(17) . 7_565
C7A C10A C11A C12A -172.8(3) . .
C11A C10A C11A C12A 61.3(4) 7_565 .
C7A C10A C11A C16A 68.3(3) . .
C11A C10A C11A C16A -57.6(3) 7_565 .
C16A C11A C12A C13A 60.1(6) . .
C10A C11A C12A C13A -60.3(6) . .
C11A C12A C13A C12A 59.6(9) . 7_565
C11A C12A C13A C14A -61.9(8) . .
C12A C13A C14A C15A -60.8(6) 7_565 .
C12A C13A C14A C15A 60.8(6) . .
C13A C14A C15A C16A 60.1(3) . 7_565
C13A C14A C15A C16A -60.1(3) . .
C12A C11A C16A C15A -59.7(4) . .
C10A C11A C16A C15A 59.1(3) . .
C16A C15A C16A C11A -58.8(4) 7_565 .
C14A C15A C16A C11A 61.7(5) . .
C8B C7B C8B C9B 3.6(5) 7_565 .
C10B C7B C8B C9B -179.5(4) . .
Ti1 C7B C8B C9B -55.1(2) . .
C8B C7B C8B Ti1 58.7(3) 7_565 .
C10B C7B C8B Ti1 -124.4(4) . .
C7B C8B C9B C9B -2.2(3) . 7_565
Ti1 C8B C9B C9B -67.32(7) . 7_565
C7B C8B C9B Ti1 65.1(3) . .
C8B C7B C10B C11B -149.3(4) . 7_565
C8B C7B C10B C11B 27.0(6) 7_565 7_565
Ti1 C7B C10B C11B 118.8(3) . 7_565
C8B C7B C10B C11B -27.0(6) . .
C8B C7B C10B C11B 149.3(4) 7_565 .
Ti1 C7B C10B C11B -118.8(3) . .
C7B C10B C11B C16B 172.7(4) . .
C11B C10B C11B C16B -60.8(6) 7_565 .
C7B C10B C11B C12B -65.3(6) . .
C11B C10B C11B C12B 61.2(7) 7_565 .
C16B C11B C12B C13B 59.8(13) . .
C10B C11B C12B C13B -62.0(12) . .
C11B C12B C13B C14B -57.2(16) . .
C11B C12B C13B C12B 59.4(18) . 7_565
C12B C13B C14B C15B 58.4(12) . .
C12B C13B C14B C15B -58.4(12) 7_565 .
C13B C14B C15B C16B -60.0(5) . .
C13B C14B C15B C16B 60.0(5) . 7_565
C14B C15B C16B C11B 58.3(9) . .
C16B C15B C16B C11B -61.8(9) 7_565 .
C12B C11B C16B C15B -60.0(7) . .
C10B C11B C16B C15B 62.2(6) . .
