#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016065.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_7016065
loop_
_publ_author_name
'Pun, Doris'
'Knobloch, Donald J.'
'Lobkovsky, Emil'
'Chirik, Paul J.'
_publ_section_title
;
 Cyclisation of α,ω-dienes promoted by bis(indenyl)zirconium sandwich
 and ansa-titanocene dinitrogen complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7737
_journal_page_last               7747
_journal_paper_doi               10.1039/c1dt10149h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C30 H49 N Si Ti'
_chemical_formula_sum            'C30 H49 N Si Ti'
_chemical_formula_weight         499.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.665(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6335(8)
_cell_length_b                   9.8554(6)
_cell_length_c                   17.9416(11)
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.42
_cell_volume                     2810.4(3)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_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            26243
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.8078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5011
_reflns_number_total             6956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10149h.txt
_cod_data_source_block           djk3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7016065
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.326702(15) 0.21566(3) 0.478325(16) 0.01624(7) Uani 1 1 d . . .
Si1 Si 0.47117(3) 0.29336(5) 0.65686(3) 0.01962(10) Uani 1 1 d . . .
N1 N 0.12881(8) 0.01336(15) 0.24546(9) 0.0275(4) Uani 1 1 d . . .
C1 C 0.42696(9) 0.38111(16) 0.55487(9) 0.0175(3) Uani 1 1 d . . .
C2 C 0.34622(9) 0.44607(16) 0.51876(9) 0.0196(3) Uani 1 1 d . . .
C3 C 0.31926(9) 0.45589(16) 0.43273(9) 0.0206(4) Uani 1 1 d . . .
C4 C 0.38092(9) 0.39466(16) 0.41355(9) 0.0196(3) Uani 1 1 d . . .
C5 C 0.44627(9) 0.34692(16) 0.48801(9) 0.0179(3) Uani 1 1 d . . .
C6 C 0.39269(9) 0.15367(17) 0.62008(9) 0.0202(4) Uani 1 1 d . . .
C7 C 0.30583(9) 0.17121(18) 0.60036(9) 0.0219(4) Uani 1 1 d . . .
H7 H 0.2843(10) 0.2395(19) 0.6212(11) 0.025(5) Uiso 1 1 d . . .
C8 C 0.25842(9) 0.06516(17) 0.54824(9) 0.0226(4) Uani 1 1 d . . .
C9 C 0.31466(10) -0.01303(17) 0.53038(10) 0.0233(4) Uani 1 1 d . . .
H9 H 0.3009(9) -0.0876(17) 0.4961(10) 0.016(4) Uiso 1 1 d . . .
C10 C 0.39611(10) 0.04120(17) 0.57370(9) 0.0219(4) Uani 1 1 d . . .
H10 H 0.4438(10) 0.0101(18) 0.5705(10) 0.019(4) Uiso 1 1 d . . .
C11 C 0.30014(11) 0.5126(2) 0.56231(11) 0.0292(4) Uani 1 1 d . . .
H11C H 0.3069(13) 0.608(2) 0.5629(13) 0.054(7) Uiso 1 1 d . . .
H11B H 0.2406(12) 0.499(2) 0.5331(13) 0.051(6) Uiso 1 1 d . . .
H11A H 0.3175(12) 0.487(2) 0.6156(13) 0.046(6) Uiso 1 1 d . . .
C12 C 0.24611(11) 0.53872(19) 0.37534(11) 0.0282(4) Uani 1 1 d . . .
H12C H 0.2055(14) 0.541(3) 0.3926(14) 0.063(8) Uiso 1 1 d . . .
H12B H 0.2259(14) 0.518(3) 0.3214(16) 0.076(8) Uiso 1 1 d . . .
H12A H 0.2619(12) 0.630(2) 0.3777(13) 0.051(7) Uiso 1 1 d . . .
C13 C 0.38377(10) 0.39478(19) 0.33146(10) 0.0260(4) Uani 1 1 d . . .
H13C H 0.3418(11) 0.454(2) 0.2940(12) 0.041(6) Uiso 1 1 d . . .
H13B H 0.4379(12) 0.434(2) 0.3368(12) 0.041(6) Uiso 1 1 d . . .
H13A H 0.3771(13) 0.307(2) 0.3086(13) 0.052(7) Uiso 1 1 d . . .
C14 C 0.52448(10) 0.28002(19) 0.49340(10) 0.0241(4) Uani 1 1 d . . .
H14C H 0.5314(11) 0.194(2) 0.5145(11) 0.030(5) Uiso 1 1 d . . .
H14B H 0.5245(11) 0.271(2) 0.4430(12) 0.037(6) Uiso 1 1 d . . .
H14A H 0.5728(13) 0.326(2) 0.5267(13) 0.050(6) Uiso 1 1 d . . .
C15 C 0.58110(11) 0.2312(2) 0.69330(11) 0.0295(4) Uani 1 1 d . . .
H15C H 0.5866(11) 0.160(2) 0.6653(12) 0.037(6) Uiso 1 1 d . . .
H15B H 0.6211(12) 0.302(2) 0.6934(13) 0.046(6) Uiso 1 1 d . . .
H15A H 0.5963(13) 0.204(2) 0.7474(14) 0.053(7) Uiso 1 1 d . . .
C16 C 0.46614(11) 0.3919(2) 0.74230(10) 0.0293(4) Uani 1 1 d . . .
H16C H 0.4079(12) 0.407(2) 0.7371(12) 0.045(6) Uiso 1 1 d . . .
H16B H 0.4939(13) 0.342(2) 0.7917(13) 0.053(7) Uiso 1 1 d . . .
H16A H 0.4930(12) 0.472(2) 0.7476(12) 0.047(6) Uiso 1 1 d . . .
C17 C 0.16889(10) 0.0276(2) 0.53197(10) 0.0303(4) Uani 1 1 d . . .
C18 C 0.17507(13) -0.0342(3) 0.61256(13) 0.0484(6) Uani 1 1 d . . .
H18C H 0.2100(11) -0.111(2) 0.6248(11) 0.033(5) Uiso 1 1 d . . .
H18B H 0.1172(13) -0.063(2) 0.6074(13) 0.057(7) Uiso 1 1 d . . .
H18A H 0.1966(13) 0.040(2) 0.6592(14) 0.057(7) Uiso 1 1 d . . .
C19 C 0.11146(11) 0.1510(2) 0.51161(12) 0.0385(5) Uani 1 1 d . . .
H19C H 0.1314(13) 0.206(2) 0.5533(14) 0.048(6) Uiso 1 1 d . . .
H19B H 0.0992(13) 0.191(2) 0.4539(14) 0.057(7) Uiso 1 1 d . . .
H19A H 0.0584(14) 0.120(3) 0.5043(14) 0.064(7) Uiso 1 1 d . . .
C20 C 0.13099(12) -0.0775(2) 0.46324(12) 0.0385(5) Uani 1 1 d . . .
H20C H 0.1272(10) -0.0418(19) 0.4106(11) 0.028(5) Uiso 1 1 d . . .
H20B H 0.1607(12) -0.161(2) 0.4789(13) 0.042(6) Uiso 1 1 d . . .
H20A H 0.0736(13) -0.099(2) 0.4548(13) 0.052(6) Uiso 1 1 d . . .
C21 C 0.20126(10) 0.22159(18) 0.38065(10) 0.0230(4) Uani 1 1 d . . .
H21B H 0.1679(11) 0.2977(19) 0.3804(11) 0.027(5) Uiso 1 1 d . . .
H21A H 0.1707(11) 0.148(2) 0.3851(11) 0.035(5) Uiso 1 1 d . . .
C22 C 0.20992(10) 0.20768(18) 0.30032(10) 0.0237(4) Uani 1 1 d . . .
H22 H 0.2272(10) 0.2940(18) 0.2848(11) 0.023(5) Uiso 1 1 d . . .
C23 C 0.27171(10) 0.09280(18) 0.30760(10) 0.0249(4) Uani 1 1 d . . .
H23 H 0.2868(11) 0.099(2) 0.2562(12) 0.039(6) Uiso 1 1 d . . .
C24 C 0.35026(9) 0.08966(17) 0.38986(9) 0.0208(4) Uani 1 1 d . . .
H24B H 0.3633(10) 0.0018(19) 0.4068(11) 0.026(5) Uiso 1 1 d . . .
H24A H 0.3997(11) 0.120(2) 0.3830(11) 0.036(5) Uiso 1 1 d . . .
C25 C 0.21680(10) -0.0333(2) 0.28981(11) 0.0303(4) Uani 1 1 d . . .
H25 H 0.2331(11) -0.094(2) 0.2561(12) 0.037(6) Uiso 1 1 d . . .
H25B H 0.2283(11) -0.083(2) 0.3446(12) 0.036(5) Uiso 1 1 d . . .
C26 C 0.12980(10) 0.15702(19) 0.22880(10) 0.0286(4) Uani 1 1 d . . .
H26 H 0.0777(10) 0.2028(16) 0.2263(10) 0.015(4) Uiso 1 1 d . . .
H26B H 0.1320(11) 0.170(2) 0.1763(12) 0.039(6) Uiso 1 1 d . . .
C27 C 0.07113(11) -0.0734(2) 0.17767(11) 0.0330(5) Uani 1 1 d . . .
C28 C -0.01653(12) -0.0104(3) 0.14532(16) 0.0496(7) Uani 1 1 d . . .
H28C H -0.0184(12) 0.073(2) 0.1114(13) 0.046(6) Uiso 1 1 d . . .
H28B H -0.0587(12) -0.074(2) 0.1020(13) 0.048(6) Uiso 1 1 d . . .
H28A H -0.0305(14) 0.003(3) 0.1915(15) 0.066(8) Uiso 1 1 d . . .
C29 C 0.07019(13) -0.2114(2) 0.21396(14) 0.0430(6) Uani 1 1 d . . .
H29C H 0.0309(13) -0.268(2) 0.1767(13) 0.049(6) Uiso 1 1 d . . .
H29B H 0.0559(12) -0.201(2) 0.2613(13) 0.042(6) Uiso 1 1 d . . .
H29A H 0.1262(15) -0.257(3) 0.2328(16) 0.070(8) Uiso 1 1 d . . .
C30 C 0.09585(14) -0.0865(2) 0.10604(13) 0.0444(6) Uani 1 1 d . . .
H30C H 0.1516(13) -0.125(2) 0.1249(13) 0.052(7) Uiso 1 1 d . . .
H30B H 0.0941(14) 0.002(3) 0.0832(15) 0.064(8) Uiso 1 1 d . . .
H30A H 0.0602(13) -0.142(2) 0.0648(14) 0.056(7) Uiso 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'
Si Si 0.0817 0.0704 '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
C21 Ti1 C24 82.86(6) . . ?
C21 Ti1 C1 134.72(6) . . ?
C24 Ti1 C1 118.93(6) . . ?
C21 Ti1 C10 129.73(6) . . ?
C24 Ti1 C10 84.89(6) . . ?
C1 Ti1 C10 93.38(5) . . ?
C21 Ti1 C2 100.72(6) . . ?
C24 Ti1 C2 135.93(6) . . ?
C1 Ti1 C2 35.36(5) . . ?
C10 Ti1 C2 121.11(5) . . ?
C21 Ti1 C6 137.34(6) . . ?
C24 Ti1 C6 118.13(6) . . ?
C1 Ti1 C6 70.01(5) . . ?
C10 Ti1 C6 34.48(6) . . ?
C2 Ti1 C6 88.84(6) . . ?
C21 Ti1 C7 103.74(6) . . ?
C24 Ti1 C7 134.88(6) . . ?
C1 Ti1 C7 88.14(5) . . ?
C10 Ti1 C7 56.26(6) . . ?
C2 Ti1 C7 87.42(6) . . ?
C6 Ti1 C7 34.65(5) . . ?
C21 Ti1 C5 127.08(6) . . ?
C24 Ti1 C5 85.54(6) . . ?
C1 Ti1 C5 34.63(5) . . ?
C10 Ti1 C5 100.12(5) . . ?
C2 Ti1 C5 57.09(5) . . ?
C6 Ti1 C5 93.05(5) . . ?
C7 Ti1 C5 120.24(5) . . ?
C21 Ti1 C9 96.08(6) . . ?
C24 Ti1 C9 80.34(6) . . ?
C1 Ti1 C9 124.94(5) . . ?
C10 Ti1 C9 33.71(5) . . ?
C2 Ti1 C9 141.38(6) . . ?
C6 Ti1 C9 56.32(5) . . ?
C7 Ti1 C9 54.72(6) . . ?
C5 Ti1 C9 132.32(5) . . ?
C21 Ti1 C3 79.45(6) . . ?
C24 Ti1 C3 107.48(6) . . ?
C1 Ti1 C3 56.89(5) . . ?
C10 Ti1 C3 150.24(5) . . ?
C2 Ti1 C3 33.60(5) . . ?
C6 Ti1 C3 121.91(5) . . ?
C7 Ti1 C3 117.63(6) . . ?
C5 Ti1 C3 55.55(5) . . ?
C9 Ti1 C3 170.24(6) . . ?
C21 Ti1 C4 93.85(6) . . ?
C24 Ti1 C4 80.43(6) . . ?
C1 Ti1 C4 56.35(5) . . ?
C10 Ti1 C4 131.60(5) . . ?
C2 Ti1 C4 55.56(6) . . ?
C6 Ti1 C4 124.55(5) . . ?
C7 Ti1 C4 141.62(6) . . ?
C5 Ti1 C4 33.24(5) . . ?
C9 Ti1 C4 157.04(6) . . ?
C3 Ti1 C4 32.71(5) . . ?
C21 Ti1 C8 83.03(6) . . ?
C24 Ti1 C8 107.70(6) . . ?
C1 Ti1 C8 120.59(5) . . ?
C10 Ti1 C8 55.10(5) . . ?
C2 Ti1 C8 116.35(6) . . ?
C6 Ti1 C8 56.02(5) . . ?
C7 Ti1 C8 32.82(5) . . ?
C5 Ti1 C8 149.08(5) . . ?
C9 Ti1 C8 32.18(6) . . ?
C3 Ti1 C8 138.09(6) . . ?
C4 Ti1 C8 170.75(6) . . ?
C16 Si1 C6 112.80(8) . . ?
C16 Si1 C1 114.89(8) . . ?
C6 Si1 C1 93.71(7) . . ?
C16 Si1 C15 107.36(8) . . ?
C6 Si1 C15 112.51(8) . . ?
C1 Si1 C15 115.29(8) . . ?
C26 N1 C27 117.52(13) . . ?
C26 N1 C25 108.15(13) . . ?
C27 N1 C25 116.90(15) . . ?
C5 C1 C2 106.15(13) . . ?
C5 C1 Si1 124.58(11) . . ?
C2 C1 Si1 124.21(12) . . ?
C5 C1 Ti1 74.81(8) . . ?
C2 C1 Ti1 72.46(8) . . ?
Si1 C1 Ti1 98.06(7) . . ?
C3 C2 C1 108.89(14) . . ?
C3 C2 C11 122.62(14) . . ?
C1 C2 C11 127.98(14) . . ?
C3 C2 Ti1 78.14(9) . . ?
C1 C2 Ti1 72.18(9) . . ?
C11 C2 Ti1 122.70(12) . . ?
C2 C3 C4 107.94(13) . . ?
C2 C3 C12 124.96(16) . . ?
C4 C3 C12 126.25(15) . . ?
C2 C3 Ti1 68.26(9) . . ?
C4 C3 Ti1 74.74(9) . . ?
C12 C3 Ti1 130.68(11) . . ?
C3 C4 C5 108.11(14) . . ?
C3 C4 C13 126.75(14) . . ?
C5 C4 C13 124.71(15) . . ?
C3 C4 Ti1 72.56(9) . . ?
C5 C4 Ti1 69.38(9) . . ?
C13 C4 Ti1 129.54(11) . . ?
C4 C5 C1 108.85(13) . . ?
C4 C5 C14 124.04(15) . . ?
C1 C5 C14 126.99(13) . . ?
C4 C5 Ti1 77.38(9) . . ?
C1 C5 Ti1 70.56(9) . . ?
C14 C5 Ti1 121.41(11) . . ?
C10 C6 C7 105.44(13) . . ?
C10 C6 Si1 125.39(13) . . ?
C7 C6 Si1 123.58(13) . . ?
C10 C6 Ti1 72.23(9) . . ?
C7 C6 Ti1 74.18(9) . . ?
Si1 C6 Ti1 97.69(7) . . ?
C8 C7 C6 109.83(15) . . ?
C8 C7 Ti1 79.18(10) . . ?
C6 C7 Ti1 71.17(9) . . ?
C9 C8 C7 106.55(14) . . ?
C9 C8 C17 126.99(16) . . ?
C7 C8 C17 125.13(16) . . ?
C9 C8 Ti1 71.08(10) . . ?
C7 C8 Ti1 68.00(9) . . ?
C17 C8 Ti1 135.84(11) . . ?
C8 C9 C10 108.62(15) . . ?
C8 C9 Ti1 76.75(10) . . ?
C10 C9 Ti1 68.32(9) . . ?
C6 C10 C9 109.35(15) . . ?
C6 C10 Ti1 73.28(9) . . ?
C9 C10 Ti1 77.98(9) . . ?
C19 C17 C8 112.24(16) . . ?
C19 C17 C20 109.58(15) . . ?
C8 C17 C20 112.05(16) . . ?
C19 C17 C18 108.20(17) . . ?
C8 C17 C18 105.82(13) . . ?
C20 C17 C18 108.76(17) . . ?
C22 C21 Ti1 106.29(11) . . ?
C21 C22 C26 113.01(15) . . ?
C21 C22 C23 110.15(13) . . ?
C26 C22 C23 101.23(14) . . ?
C25 C23 C24 114.53(14) . . ?
C25 C23 C22 102.73(13) . . ?
C24 C23 C22 114.23(14) . . ?
C23 C24 Ti1 108.15(11) . . ?
N1 C25 C23 106.46(15) . . ?
N1 C26 C22 103.66(13) . . ?
N1 C27 C29 107.38(15) . . ?
N1 C27 C30 113.35(16) . . ?
C29 C27 C30 110.23(18) . . ?
N1 C27 C28 107.53(16) . . ?
C29 C27 C28 109.33(18) . . ?
C30 C27 C28 108.94(17) . . ?
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 C21 2.1470(15) . ?
Ti1 C24 2.1920(17) . ?
Ti1 C1 2.3595(14) . ?
Ti1 C10 2.3597(16) . ?
Ti1 C2 2.3632(16) . ?
Ti1 C6 2.3732(15) . ?
Ti1 C7 2.4124(17) . ?
Ti1 C5 2.4148(15) . ?
Ti1 C9 2.4837(17) . ?
Ti1 C3 2.4898(16) . ?
Ti1 C4 2.5177(16) . ?
Ti1 C8 2.5557(17) . ?
Si1 C16 1.8489(19) . ?
Si1 C6 1.8587(16) . ?
Si1 C1 1.8623(15) . ?
Si1 C15 1.8609(18) . ?
N1 C26 1.449(2) . ?
N1 C27 1.474(2) . ?
N1 C25 1.477(2) . ?
C1 C5 1.422(2) . ?
C1 C2 1.434(2) . ?
C2 C3 1.408(2) . ?
C2 C11 1.500(2) . ?
C3 C4 1.410(2) . ?
C3 C12 1.497(2) . ?
C4 C5 1.414(2) . ?
C4 C13 1.495(2) . ?
C5 C14 1.494(2) . ?
C6 C10 1.403(2) . ?
C6 C7 1.425(2) . ?
C7 C8 1.410(2) . ?
C8 C9 1.398(2) . ?
C8 C17 1.522(2) . ?
C9 C10 1.409(2) . ?
C17 C19 1.522(3) . ?
C17 C20 1.525(3) . ?
C17 C18 1.528(3) . ?
C21 C22 1.520(3) . ?
C22 C26 1.524(2) . ?
C22 C23 1.537(2) . ?
C23 C25 1.522(3) . ?
C23 C24 1.525(2) . ?
C27 C29 1.511(3) . ?
C27 C30 1.531(3) . ?
C27 C28 1.528(3) . ?
