#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003530.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_7003530
loop_
_publ_author_name
'Sit, Mei-Mei'
'Chan, Hoi-Shan'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, structure, and reactivity of Group 4 metallacycles
 incorporating a Me2C-linked cyclopentadienyl-carboranyl ligand
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1454
_journal_page_last               1464
_journal_paper_doi               10.1039/b716929a
_journal_year                    2008
_chemical_formula_sum            'C35 H51 B10 N4 Ti'
_chemical_formula_weight         683.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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                 98.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.500(2)
_cell_length_b                   17.092(3)
_cell_length_c                   21.352(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3789.3(12)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'AFC7R RIGAKU DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.1842
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7069
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.94334
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.2147
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0892P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                2919
_reflns_number_total             6681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716929a.txt
_cod_data_source_block           3a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3789.5(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003530
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 0.45742(8) 0.31881(5) 0.24971(4) 0.0416(3) Uani 1 1 d . . .
N1 N 0.3877(4) 0.2050(3) 0.2241(2) 0.0488(12) Uani 1 1 d . . .
N2 N 0.2322(5) 0.2142(3) 0.2961(3) 0.0807(17) Uani 1 1 d . . .
N3 N 0.4116(5) 0.3157(3) 0.3993(2) 0.0695(14) Uani 1 1 d . . .
N4 N 0.5817(4) 0.3319(2) 0.33583(19) 0.0507(12) Uani 1 1 d . . .
C1 C 0.6434(5) 0.3606(3) 0.1345(2) 0.0496(14) Uani 1 1 d . . .
C2 C 0.6267(5) 0.2978(3) 0.1958(2) 0.0429(13) Uani 1 1 d . . .
C11 C 0.5389(5) 0.4260(3) 0.1220(3) 0.0539(15) Uani 1 1 d . . .
C12 C 0.6002(7) 0.5079(3) 0.1270(3) 0.085(2) Uani 1 1 d . . .
H12A H 0.5340 0.5468 0.1183 0.128 Uiso 1 1 calc R . .
H12B H 0.6591 0.5125 0.0968 0.128 Uiso 1 1 calc R . .
H12C H 0.6458 0.5155 0.1690 0.128 Uiso 1 1 calc R . .
C13 C 0.4627(7) 0.4180(4) 0.0554(3) 0.087(2) Uani 1 1 d . . .
H13A H 0.3999 0.4592 0.0483 0.131 Uiso 1 1 calc R . .
H13B H 0.4199 0.3683 0.0515 0.131 Uiso 1 1 calc R . .
H13C H 0.5205 0.4217 0.0247 0.131 Uiso 1 1 calc R . .
C14 C 0.4465(5) 0.4189(3) 0.1706(2) 0.0470(13) Uani 1 1 d . . .
C15 C 0.3292(5) 0.3792(4) 0.1614(3) 0.0613(16) Uani 1 1 d . . .
H15A H 0.2906 0.3530 0.1224 0.074 Uiso 1 1 calc R . .
C16 C 0.2699(6) 0.3912(4) 0.2155(4) 0.076(2) Uani 1 1 d . . .
H16A H 0.1820 0.3757 0.2202 0.091 Uiso 1 1 calc R . .
C17 C 0.3509(6) 0.4372(4) 0.2575(3) 0.0680(18) Uani 1 1 d . . .
H17A H 0.3293 0.4601 0.2967 0.082 Uiso 1 1 calc R . .
C18 C 0.4590(6) 0.4557(3) 0.2296(3) 0.0565(15) Uani 1 1 d . . .
H18A H 0.5274 0.4923 0.2465 0.068 Uiso 1 1 calc R . .
C21 C 0.3737(5) 0.1307(3) 0.1926(3) 0.0563(15) Uani 1 1 d . . .
C22 C 0.2922(6) 0.1243(4) 0.1356(3) 0.0657(17) Uani 1 1 d . . .
C23 C 0.2907(8) 0.0553(5) 0.1024(3) 0.093(2) Uani 1 1 d . . .
H23A H 0.2360 0.0498 0.0641 0.111 Uiso 1 1 calc R . .
C24 C 0.3699(9) -0.0057(5) 0.1256(5) 0.100(3) Uani 1 1 d . . .
H24A H 0.3736 -0.0506 0.1012 0.120 Uiso 1 1 calc R . .
C25 C 0.4423(7) -0.0009(4) 0.1834(4) 0.083(2) Uani 1 1 d . . .
H25A H 0.4909 -0.0439 0.1993 0.099 Uiso 1 1 calc R . .
C26 C 0.4456(6) 0.0672(4) 0.2196(3) 0.0637(16) Uani 1 1 d . . .
C27 C 0.2065(7) 0.1911(5) 0.1089(3) 0.100(3) Uani 1 1 d . . .
H27A H 0.2189 0.2349 0.1373 0.150 Uiso 1 1 calc R . .
H27B H 0.1181 0.1748 0.1039 0.150 Uiso 1 1 calc R . .
H27C H 0.2282 0.2061 0.0684 0.150 Uiso 1 1 calc R . .
C28 C 0.5241(7) 0.0710(4) 0.2833(3) 0.089(2) Uani 1 1 d . . .
H28A H 0.5151 0.1218 0.3014 0.134 Uiso 1 1 calc R . .
H28B H 0.6129 0.0619 0.2798 0.134 Uiso 1 1 calc R . .
H28C H 0.4949 0.0318 0.3101 0.134 Uiso 1 1 calc R . .
C31 C 0.6982(6) 0.3420(4) 0.3796(3) 0.0565(15) Uani 1 1 d . . .
C32 C 0.7638(6) 0.2760(4) 0.4066(3) 0.0680(17) Uani 1 1 d . . .
C33 C 0.8784(7) 0.2864(5) 0.4471(3) 0.088(2) Uani 1 1 d . . .
H33A H 0.9244 0.2430 0.4643 0.106 Uiso 1 1 calc R . .
C34 C 0.9251(8) 0.3609(7) 0.4623(4) 0.102(3) Uani 1 1 d . . .
H34A H 1.0021 0.3675 0.4895 0.122 Uiso 1 1 calc R . .
C35 C 0.8585(8) 0.4237(5) 0.4374(3) 0.091(2) Uani 1 1 d . . .
H35A H 0.8901 0.4735 0.4483 0.109 Uiso 1 1 calc R . .
C36 C 0.7439(7) 0.4161(4) 0.3960(3) 0.0694(18) Uani 1 1 d . . .
C37 C 0.7123(8) 0.1958(4) 0.3928(3) 0.099(3) Uani 1 1 d . . .
H37A H 0.6326 0.1988 0.3643 0.148 Uiso 1 1 calc R . .
H37B H 0.6978 0.1712 0.4315 0.148 Uiso 1 1 calc R . .
H37C H 0.7734 0.1657 0.3737 0.148 Uiso 1 1 calc R . .
C38 C 0.6731(8) 0.4891(4) 0.3716(4) 0.107(3) Uani 1 1 d . . .
H38A H 0.5962 0.4749 0.3437 0.160 Uiso 1 1 calc R . .
H38B H 0.7273 0.5202 0.3489 0.160 Uiso 1 1 calc R . .
H38C H 0.6506 0.5186 0.4066 0.160 Uiso 1 1 calc R . .
C41 C 0.3260(5) 0.2368(3) 0.2641(3) 0.0600(16) Uani 1 1 d . . .
C42 C 0.1713(7) 0.1380(4) 0.2917(3) 0.093(2) Uani 1 1 d . . .
H42A H 0.2053 0.1070 0.2606 0.139 Uiso 1 1 calc R . .
H42B H 0.0800 0.1441 0.2796 0.139 Uiso 1 1 calc R . .
H42C H 0.1880 0.1123 0.3321 0.139 Uiso 1 1 calc R . .
C43 C 0.1970(7) 0.2705(6) 0.3421(4) 0.119(3) Uani 1 1 d . . .
H43A H 0.1827 0.3206 0.3209 0.143 Uiso 1 1 calc R . .
H43B H 0.1152 0.2541 0.3537 0.143 Uiso 1 1 calc R . .
C44 C 0.2816(7) 0.2824(6) 0.3974(3) 0.111(3) Uani 1 1 d . . .
H44A H 0.2928 0.2320 0.4184 0.134 Uiso 1 1 calc R . .
H44B H 0.2372 0.3155 0.4241 0.134 Uiso 1 1 calc R . .
C45 C 0.4668(6) 0.3211(3) 0.3460(2) 0.0561(14) Uani 1 1 d . . .
C46 C 0.4817(7) 0.3256(5) 0.4627(3) 0.107(3) Uani 1 1 d . . .
H46A H 0.5635 0.3496 0.4602 0.160 Uiso 1 1 calc R . .
H46B H 0.4950 0.2755 0.4829 0.160 Uiso 1 1 calc R . .
H46C H 0.4330 0.3584 0.4869 0.160 Uiso 1 1 calc R . .
C51 C 0.077(2) 0.4472(13) 0.0109(15) 0.187(6) Uani 1 1 d . . .
H51A H 0.1334 0.4058 0.0215 0.224 Uiso 1 1 calc R . .
C52 C 0.100(2) 0.512(3) 0.0403(11) 0.257(10) Uani 1 1 d . . .
H52A H 0.1767 0.5201 0.0675 0.309 Uiso 1 1 calc R . .
C53 C 0.020(4) 0.5639(11) 0.0319(10) 0.197(7) Uani 1 1 d . . .
H53 H 0.0285 0.6096 0.0558 0.237 Uiso 1 1 calc R . .
B3 B 0.5952(6) 0.2675(4) 0.1178(3) 0.0504(17) Uani 1 1 d . . .
H3 H 0.4972 0.2519 0.0957 0.060 Uiso 1 1 calc R . .
B4 B 0.7054(7) 0.3154(4) 0.0747(3) 0.0628(19) Uani 1 1 d . . .
H4 H 0.6803 0.3304 0.0243 0.075 Uiso 1 1 calc R . .
B5 B 0.8019(7) 0.3775(5) 0.1292(4) 0.069(2) Uani 1 1 d . . .
H5 H 0.8404 0.4334 0.1146 0.083 Uiso 1 1 calc R . .
B6 B 0.7470(6) 0.3658(4) 0.2032(3) 0.0569(18) Uani 1 1 d . . .
H6 H 0.7479 0.4147 0.2368 0.068 Uiso 1 1 calc R . .
B7 B 0.6840(6) 0.2076(4) 0.1752(3) 0.0539(17) Uani 1 1 d . . .
H7 H 0.6454 0.1519 0.1900 0.065 Uiso 1 1 calc R . .
B8 B 0.7343(7) 0.2192(4) 0.1003(3) 0.0629(19) Uani 1 1 d . . .
H8 H 0.7284 0.1710 0.0659 0.076 Uiso 1 1 calc R . .
B9 B 0.8622(7) 0.2864(5) 0.1078(4) 0.071(2) Uani 1 1 d . . .
H9 H 0.9405 0.2823 0.0790 0.085 Uiso 1 1 calc R . .
B10 B 0.8892(6) 0.3186(5) 0.1877(4) 0.074(2) Uani 1 1 d . . .
H10 H 0.9854 0.3362 0.2113 0.088 Uiso 1 1 calc R . .
B11 B 0.7790(6) 0.2693(4) 0.2284(3) 0.0585(18) Uani 1 1 d . . .
H11 H 0.8038 0.2543 0.2789 0.070 Uiso 1 1 calc R . .
B12 B 0.8496(6) 0.2184(4) 0.1702(3) 0.064(2) Uani 1 1 d . . .
H12 H 0.9188 0.1704 0.1819 0.077 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
C41 Ti1 C45 78.0(2) . . ?
C41 Ti1 N4 106.8(2) . . ?
C45 Ti1 N4 35.63(18) . . ?
C41 Ti1 N1 35.59(19) . . ?
C45 Ti1 N1 103.9(2) . . ?
N4 Ti1 N1 117.96(16) . . ?
C41 Ti1 C2 124.5(2) . . ?
C45 Ti1 C2 125.8(2) . . ?
N4 Ti1 C2 91.69(18) . . ?
N1 Ti1 C2 89.42(17) . . ?
C41 Ti1 C17 104.2(2) . . ?
C45 Ti1 C17 82.1(2) . . ?
N4 Ti1 C17 95.0(2) . . ?
N1 Ti1 C17 131.6(2) . . ?
C2 Ti1 C17 126.17(19) . . ?
C41 Ti1 C16 81.6(2) . . ?
C45 Ti1 C16 102.5(3) . . ?
N4 Ti1 C16 126.8(2) . . ?
N1 Ti1 C16 99.3(2) . . ?
C2 Ti1 C16 127.2(2) . . ?
C17 Ti1 C16 34.4(2) . . ?
C41 Ti1 C18 137.1(2) . . ?
C45 Ti1 C18 99.3(2) . . ?
N4 Ti1 C18 91.91(19) . . ?
N1 Ti1 C18 150.04(19) . . ?
C2 Ti1 C18 92.11(18) . . ?
C17 Ti1 C18 34.43(18) . . ?
C16 Ti1 C18 56.9(2) . . ?
C41 Ti1 C15 95.9(2) . . ?
C45 Ti1 C15 136.4(2) . . ?
N4 Ti1 C15 148.2(2) . . ?
N1 Ti1 C15 93.47(19) . . ?
C2 Ti1 C15 93.43(19) . . ?
C17 Ti1 C15 57.3(2) . . ?
C16 Ti1 C15 34.6(2) . . ?
C18 Ti1 C15 56.6(2) . . ?
C41 Ti1 C14 129.8(2) . . ?
C45 Ti1 C14 133.3(2) . . ?
N4 Ti1 C14 119.95(18) . . ?
N1 Ti1 C14 119.63(18) . . ?
C2 Ti1 C14 73.51(17) . . ?
C17 Ti1 C14 57.11(19) . . ?
C16 Ti1 C14 56.91(19) . . ?
C18 Ti1 C14 34.01(17) . . ?
C15 Ti1 C14 33.93(17) . . ?
C41 N1 C21 131.8(5) . . ?
C41 N1 Ti1 68.0(3) . . ?
C21 N1 Ti1 160.2(4) . . ?
C41 N2 C42 125.4(5) . . ?
C41 N2 C43 115.7(6) . . ?
C42 N2 C43 118.8(5) . . ?
C45 N3 C46 123.7(5) . . ?
C45 N3 C44 120.9(5) . . ?
C46 N3 C44 114.2(5) . . ?
C45 N4 C31 130.2(5) . . ?
C45 N4 Ti1 69.6(3) . . ?
C31 N4 Ti1 160.1(4) . . ?
C11 C1 B3 117.2(4) . . ?
C11 C1 B6 117.2(5) . . ?
B3 C1 B6 111.4(4) . . ?
C11 C1 B4 122.3(5) . . ?
B3 C1 B4 63.2(4) . . ?
B6 C1 B4 113.9(5) . . ?
C11 C1 B5 122.3(5) . . ?
B3 C1 B5 114.0(5) . . ?
B6 C1 B5 62.8(4) . . ?
B4 C1 B5 62.7(4) . . ?
C11 C1 C2 115.4(4) . . ?
B3 C1 C2 60.8(3) . . ?
B6 C1 C2 60.0(3) . . ?
B4 C1 C2 112.3(4) . . ?
B5 C1 C2 111.5(4) . . ?
B6 C2 B11 61.5(4) . . ?
B6 C2 C1 59.2(3) . . ?
B11 C2 C1 106.9(4) . . ?
B6 C2 B3 109.0(4) . . ?
B11 C2 B3 109.8(4) . . ?
C1 C2 B3 58.7(3) . . ?
B6 C2 B7 110.4(4) . . ?
B11 C2 B7 60.9(3) . . ?
C1 C2 B7 106.4(4) . . ?
B3 C2 B7 60.9(3) . . ?
B6 C2 Ti1 117.9(3) . . ?
B11 C2 Ti1 126.0(3) . . ?
C1 C2 Ti1 117.3(3) . . ?
B3 C2 Ti1 118.8(3) . . ?
B7 C2 Ti1 126.4(3) . . ?
C14 C11 C13 109.1(5) . . ?
C14 C11 C12 109.1(5) . . ?
C13 C11 C12 107.5(5) . . ?
C14 C11 C1 109.1(4) . . ?
C13 C11 C1 110.6(5) . . ?
C12 C11 C1 111.3(5) . . ?
C15 C14 C18 107.9(5) . . ?
C15 C14 C11 125.5(5) . . ?
C18 C14 C11 126.4(5) . . ?
C15 C14 Ti1 72.6(3) . . ?
C18 C14 Ti1 72.4(3) . . ?
C11 C14 Ti1 124.6(3) . . ?
C14 C15 C16 107.7(6) . . ?
C14 C15 Ti1 73.5(3) . . ?
C16 C15 Ti1 71.4(3) . . ?
C17 C16 C15 108.1(5) . . ?
C17 C16 Ti1 72.1(3) . . ?
C15 C16 Ti1 74.1(3) . . ?
C16 C17 C18 108.1(6) . . ?
C16 C17 Ti1 73.5(4) . . ?
C18 C17 Ti1 74.7(3) . . ?
C17 C18 C14 108.1(6) . . ?
C17 C18 Ti1 70.9(3) . . ?
C14 C18 Ti1 73.6(3) . . ?
C22 C21 C26 121.7(6) . . ?
C22 C21 N1 119.3(5) . . ?
C26 C21 N1 119.0(5) . . ?
C23 C22 C21 118.7(7) . . ?
C23 C22 C27 119.5(7) . . ?
C21 C22 C27 121.8(6) . . ?
C22 C23 C24 120.2(8) . . ?
C25 C24 C23 120.6(8) . . ?
C24 C25 C26 121.4(7) . . ?
C25 C26 C21 117.0(7) . . ?
C25 C26 C28 120.6(7) . . ?
C21 C26 C28 122.4(6) . . ?
C36 C31 C32 120.2(6) . . ?
C36 C31 N4 120.3(6) . . ?
C32 C31 N4 119.4(5) . . ?
C33 C32 C31 118.9(7) . . ?
C33 C32 C37 119.8(7) . . ?
C31 C32 C37 121.3(6) . . ?
C32 C33 C34 120.5(7) . . ?
C35 C34 C33 119.7(7) . . ?
C34 C35 C36 121.8(8) . . ?
C31 C36 C35 118.8(7) . . ?
C31 C36 C38 122.5(6) . . ?
C35 C36 C38 118.7(7) . . ?
N1 C41 N2 135.2(6) . . ?
N1 C41 Ti1 76.4(3) . . ?
N2 C41 Ti1 148.2(5) . . ?
C44 C43 N2 118.4(8) . . ?
C43 C44 N3 123.7(6) . . ?
N4 C45 N3 133.5(5) . . ?
N4 C45 Ti1 74.7(3) . . ?
N3 C45 Ti1 151.7(5) . . ?
C53 C51 C52 123(2) 3_565 . ?
C53 C52 C51 119(3) . . ?
C52 C53 C51 117(2) . 3_565 ?
C1 B3 C2 60.4(3) . . ?
C1 B3 B7 106.9(4) . . ?
C2 B3 B7 59.7(3) . . ?
C1 B3 B8 104.7(5) . . ?
C2 B3 B8 107.4(4) . . ?
B7 B3 B8 60.3(4) . . ?
C1 B3 B4 58.7(3) . . ?
C2 B3 B4 108.4(4) . . ?
B7 B3 B4 108.1(5) . . ?
B8 B3 B4 58.9(4) . . ?
C1 B4 B8 105.1(5) . . ?
C1 B4 B9 105.4(5) . . ?
B8 B4 B9 60.1(4) . . ?
C1 B4 B5 58.8(3) . . ?
B8 B4 B5 107.6(5) . . ?
B9 B4 B5 59.8(4) . . ?
C1 B4 B3 58.0(3) . . ?
B8 B4 B3 60.1(4) . . ?
B9 B4 B3 107.7(5) . . ?
B5 B4 B3 106.7(4) . . ?
C1 B5 B10 105.5(5) . . ?
C1 B5 B9 105.0(5) . . ?
B10 B5 B9 60.6(4) . . ?
C1 B5 B6 58.1(3) . . ?
B10 B5 B6 60.3(4) . . ?
B9 B5 B6 107.9(6) . . ?
C1 B5 B4 58.5(4) . . ?
B10 B5 B4 108.1(5) . . ?
B9 B5 B4 59.7(4) . . ?
B6 B5 B4 106.7(5) . . ?
C1 B6 C2 60.9(3) . . ?
C1 B6 B11 106.7(5) . . ?
C2 B6 B11 59.5(3) . . ?
C1 B6 B10 105.4(5) . . ?
C2 B6 B10 107.8(5) . . ?
B11 B6 B10 60.0(4) . . ?
C1 B6 B5 59.1(4) . . ?
C2 B6 B5 109.2(5) . . ?
B11 B6 B5 107.9(5) . . ?
B10 B6 B5 59.3(4) . . ?
C2 B7 B11 59.1(3) . . ?
C2 B7 B3 59.4(3) . . ?
B11 B7 B3 107.1(5) . . ?
C2 B7 B12 107.7(5) . . ?
B11 B7 B12 60.4(4) . . ?
B3 B7 B12 108.8(5) . . ?
C2 B7 B8 106.9(5) . . ?
B11 B7 B8 107.5(5) . . ?
B3 B7 B8 60.1(4) . . ?
B12 B7 B8 60.3(4) . . ?
B4 B8 B9 60.5(4) . . ?
B4 B8 B3 61.0(4) . . ?
B9 B8 B3 108.7(5) . . ?
B4 B8 B7 109.2(5) . . ?
B9 B8 B7 108.6(5) . . ?
B3 B8 B7 59.6(4) . . ?
B4 B8 B12 109.7(5) . . ?
B9 B8 B12 60.8(4) . . ?
B3 B8 B12 108.0(5) . . ?
B7 B8 B12 59.8(4) . . ?
B8 B9 B4 59.4(4) . . ?
B8 B9 B5 107.5(5) . . ?
B4 B9 B5 60.5(4) . . ?
B8 B9 B10 107.5(5) . . ?
B4 B9 B10 107.7(5) . . ?
B5 B9 B10 59.4(4) . . ?
B8 B9 B12 60.1(4) . . ?
B4 B9 B12 108.2(5) . . ?
B5 B9 B12 108.2(5) . . ?
B10 B9 B12 60.3(4) . . ?
B5 B10 B11 108.3(5) . . ?
B5 B10 B6 60.4(4) . . ?
B11 B10 B6 59.4(4) . . ?
B5 B10 B9 60.0(4) . . ?
B11 B10 B9 107.6(5) . . ?
B6 B10 B9 107.6(5) . . ?
B5 B10 B12 108.6(5) . . ?
B11 B10 B12 59.7(4) . . ?
B6 B10 B12 107.3(5) . . ?
B9 B10 B12 60.2(4) . . ?
C2 B11 B7 60.0(3) . . ?
C2 B11 B6 58.9(3) . . ?
B7 B11 B6 107.6(5) . . ?
C2 B11 B10 107.8(5) . . ?
B7 B11 B10 108.7(5) . . ?
B6 B11 B10 60.5(4) . . ?
C2 B11 B12 108.5(5) . . ?
B7 B11 B12 60.3(4) . . ?
B6 B11 B12 109.2(5) . . ?
B10 B11 B12 60.9(4) . . ?
B7 B12 B11 59.3(4) . . ?
B7 B12 B8 59.9(4) . . ?
B11 B12 B8 106.4(5) . . ?
B7 B12 B9 107.2(5) . . ?
B11 B12 B9 106.8(5) . . ?
B8 B12 B9 59.0(4) . . ?
B7 B12 B10 106.7(5) . . ?
B11 B12 B10 59.4(4) . . ?
B8 B12 B10 106.0(5) . . ?
B9 B12 B10 59.5(4) . . ?
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 C41 2.023(6) . ?
Ti1 C45 2.043(5) . ?
Ti1 N4 2.102(4) . ?
Ti1 N1 2.121(5) . ?
Ti1 C2 2.285(5) . ?
Ti1 C17 2.331(6) . ?
Ti1 C16 2.348(6) . ?
Ti1 C18 2.379(5) . ?
Ti1 C15 2.383(5) . ?
Ti1 C14 2.395(5) . ?
N1 C41 1.270(7) . ?
N1 C21 1.433(7) . ?
N2 C41 1.336(7) . ?
N2 C42 1.449(7) . ?
N2 C43 1.461(8) . ?
N3 C45 1.357(7) . ?
N3 C46 1.450(7) . ?
N3 C44 1.474(8) . ?
N4 C45 1.270(6) . ?
N4 C31 1.435(7) . ?
C1 C11 1.561(7) . ?
C1 B3 1.692(8) . ?
C1 B6 1.693(8) . ?
C1 B4 1.704(8) . ?
C1 B5 1.710(8) . ?
C1 C2 1.722(7) . ?
C2 B6 1.707(8) . ?
C2 B11 1.718(8) . ?
C2 B3 1.728(8) . ?
C2 B7 1.735(8) . ?
C11 C14 1.527(7) . ?
C11 C13 1.530(8) . ?
C11 C12 1.537(8) . ?
C14 C15 1.394(7) . ?
C14 C18 1.396(7) . ?
C15 C16 1.405(8) . ?
C16 C17 1.385(9) . ?
C17 C18 1.395(7) . ?
C21 C22 1.385(8) . ?
C21 C26 1.396(8) . ?
C22 C23 1.376(9) . ?
C22 C27 1.512(9) . ?
C23 C24 1.380(10) . ?
C24 C25 1.352(10) . ?
C25 C26 1.395(9) . ?
C26 C28 1.485(8) . ?
C31 C36 1.382(8) . ?
C31 C32 1.399(8) . ?
C32 C33 1.386(9) . ?
C32 C37 1.487(8) . ?
C33 C34 1.386(11) . ?
C34 C35 1.346(10) . ?
C35 C36 1.390(9) . ?
C36 C38 1.504(9) . ?
C43 C44 1.384(9) . ?
C51 C53 1.27(2) 3_565 ?
C51 C52 1.29(2) . ?
C52 C53 1.21(2) . ?
C53 C51 1.27(2) 3_565 ?
B3 B7 1.755(9) . ?
B3 B8 1.765(9) . ?
B3 B4 1.781(9) . ?
B4 B8 1.744(10) . ?
B4 B9 1.763(10) . ?
B4 B5 1.776(10) . ?
B5 B10 1.753(11) . ?
B5 B9 1.765(10) . ?
B5 B6 1.772(9) . ?
B6 B11 1.751(10) . ?
B6 B10 1.771(9) . ?
B7 B11 1.750(9) . ?
B7 B12 1.767(9) . ?
B7 B8 1.768(9) . ?
B8 B9 1.756(10) . ?
B8 B12 1.775(10) . ?
B9 B10 1.775(10) . ?
B9 B12 1.788(11) . ?
B10 B11 1.762(10) . ?
B10 B12 1.790(10) . ?
B11 B12 1.769(9) . ?
