#------------------------------------------------------------------------------
#$Date: 2023-07-08 00:54:03 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131856.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_7131856
loop_
_publ_author_name
'Mohar, Jacob S.'
'Reinholdt, Anders'
'Keller, Taylor M.'
'Carroll, Patrick J.'
'Telser, Joshua'
'Mindiola, Daniel J.'
_publ_section_title
;
 A mononuclear, terminal titanium(III) imido.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc01758c
_journal_year                    2023
_chemical_formula_moiety
'2(C28 H50 B Cl N6 O Ti), 2(B C24 F20), 3(C4 H10 O)'
_chemical_formula_sum            'C116 H130 B4 Cl2 F40 N12 O5 Ti2'
_chemical_formula_weight         2742.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-19
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5799)
;
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                89.065(3)
_cell_angle_beta                 85.916(3)
_cell_angle_gamma                83.456(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6619(8)
_cell_length_b                   17.3266(14)
_cell_length_c                   18.7101(16)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.31
_cell_volume                     3103.8(4)
_computing_cell_refinement       'Bruker SAINT v8.38A'
_computing_data_collection       'Bruker APEX3 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.38A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         1.091
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14267
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0521
_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)+(0.0456P)²+2.2122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                9577
_reflns_number_total             14267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01758c2.cif
_cod_data_source_block           9581_3-Et2O
_cod_database_code               7131856
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.891
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.47792(4) 0.33157(2) 0.76749(2) 0.02328(10) Uani 1 1 d . . . . .
Cl1 Cl 0.69336(6) 0.35541(3) 0.79809(4) 0.03432(15) Uani 1 1 d . . . . .
O1 O 0.55578(16) 0.21207(9) 0.74640(10) 0.0333(4) Uani 1 1 d . . . . .
N1 N 0.35788(18) 0.29562(11) 0.85673(10) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.22228(17) 0.29738(11) 0.83568(10) 0.0213(4) Uani 1 1 d . . . . .
N3 N 0.35345(18) 0.44360(11) 0.78117(10) 0.0225(4) Uani 1 1 d . . . . .
N4 N 0.21326(18) 0.43113(11) 0.78109(10) 0.0221(4) Uani 1 1 d . . . . .
N5 N 0.36653(19) 0.32916(11) 0.67683(11) 0.0266(4) Uani 1 1 d . . . . .
N6 N 0.22989(18) 0.31798(11) 0.69874(10) 0.0242(4) Uani 1 1 d . . . . .
C1 C 0.1481(2) 0.25483(14) 0.88160(12) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.2337(2) 0.22629(15) 0.93399(13) 0.0300(5) Uani 1 1 d . . . . .
H2 H 0.208947 0.194440 0.973601 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3627(2) 0.25266(13) 0.91823(13) 0.0257(5) Uani 1 1 d . . . . .
C4 C -0.0015(2) 0.24428(17) 0.87436(14) 0.0382(6) Uani 1 1 d . . . . .
H4a H -0.059976 0.293170 0.885521 0.057 Uiso 1 1 calc GR . . . .
H4b H -0.028932 0.203594 0.907664 0.057 Uiso 1 1 calc GR . . . .
H4c H -0.013680 0.229168 0.825161 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.4879(2) 0.24091(15) 0.96351(14) 0.0325(6) Uani 1 1 d . . . . .
C6 C 0.5290(3) 0.32064(16) 0.98302(16) 0.0440(7) Uani 1 1 d . . . . .
H6a H 0.554750 0.348814 0.939109 0.066 Uiso 1 1 calc GR . . . .
H6b H 0.608673 0.313470 1.013019 0.066 Uiso 1 1 calc GR . . . .
H6c H 0.449819 0.350497 1.009360 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.6119(3) 0.19269(16) 0.92357(16) 0.0405(7) Uani 1 1 d . . . . .
H7a H 0.584274 0.142200 0.911020 0.061 Uiso 1 1 calc GR . . . .
H7b H 0.690188 0.184796 0.954412 0.061 Uiso 1 1 calc GR . . . .
H7c H 0.640265 0.220290 0.879779 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.4483(3) 0.19718(19) 1.03252(17) 0.0511(8) Uani 1 1 d . . . . .
H8a H 0.370552 0.227660 1.059402 0.077 Uiso 1 1 calc GR . . . .
H8b H 0.528844 0.189260 1.061885 0.077 Uiso 1 1 calc GR . . . .
H8c H 0.420154 0.146692 1.020386 0.077 Uiso 1 1 calc GR . . . .
C9 C 0.1316(2) 0.49957(13) 0.78390(12) 0.0237(5) Uani 1 1 d . . . . .
C10 C 0.2173(2) 0.55750(14) 0.78618(13) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.188494 0.611737 0.788532 0.030 Uiso 1 1 calc R . . . .
C11 C 0.3540(2) 0.52184(13) 0.78439(12) 0.0226(5) Uani 1 1 d . . . . .
C12 C -0.0243(2) 0.50624(14) 0.78437(14) 0.0307(6) Uani 1 1 d . . . . .
H12a H -0.051173 0.477456 0.743875 0.046 Uiso 1 1 calc GR . . . .
H12b H -0.061350 0.561059 0.780239 0.046 Uiso 1 1 calc GR . . . .
H12c H -0.062351 0.484580 0.829313 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.4842(2) 0.56331(13) 0.78677(14) 0.0278(5) Uani 1 1 d . . . . .
C14 C 0.5860(2) 0.54243(15) 0.72146(14) 0.0321(6) Uani 1 1 d . . . . .
H14a H 0.619180 0.486874 0.722977 0.048 Uiso 1 1 calc GR . . . .
H14b H 0.665637 0.572653 0.722187 0.048 Uiso 1 1 calc GR . . . .
H14c H 0.538111 0.554428 0.677498 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.5547(3) 0.54300(15) 0.85646(14) 0.0334(6) Uani 1 1 d . . . . .
H15a H 0.490273 0.560085 0.897423 0.050 Uiso 1 1 calc GR . . . .
H15b H 0.639284 0.569239 0.857081 0.050 Uiso 1 1 calc GR . . . .
H15c H 0.579759 0.486675 0.859466 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.4423(3) 0.65165(14) 0.78510(18) 0.0419(7) Uani 1 1 d . . . . .
H16a H 0.394350 0.665889 0.741555 0.063 Uiso 1 1 calc GR . . . .
H16b H 0.526172 0.678542 0.785386 0.063 Uiso 1 1 calc GR . . . .
H16c H 0.379703 0.666798 0.827284 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.1631(2) 0.30156(14) 0.64078(13) 0.0272(5) Uani 1 1 d . . . . .
C18 C 0.2558(2) 0.30243(14) 0.58153(14) 0.0304(6) Uani 1 1 d . . . . .
H18 H 0.237600 0.292541 0.533488 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3812(2) 0.32056(14) 0.60537(13) 0.0276(5) Uani 1 1 d . . . . .
C20 C 0.0149(3) 0.28526(17) 0.64537(14) 0.0384(6) Uani 1 1 d . . . . .
H20a H 0.004036 0.240480 0.677107 0.058 Uiso 1 1 calc GR . . . .
H20b H -0.011998 0.273811 0.597488 0.058 Uiso 1 1 calc GR . . . .
H20c H -0.044946 0.330758 0.664548 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.5133(3) 0.33573(15) 0.56102(15) 0.0351(6) Uani 1 1 d . . . . .
C22 C 0.6256(3) 0.3525(2) 0.60868(19) 0.0661(11) Uani 1 1 d . . . . .
H22a H 0.589575 0.395464 0.640767 0.099 Uiso 1 1 calc GR . . . .
H22b H 0.706629 0.366945 0.579070 0.099 Uiso 1 1 calc GR . . . .
H22c H 0.653538 0.306143 0.637170 0.099 Uiso 1 1 calc GR . . . .
C23 C 0.5629(3) 0.26772(17) 0.51177(16) 0.0428(7) Uani 1 1 d . . . . .
H23a H 0.587658 0.221129 0.540617 0.064 Uiso 1 1 calc GR . . . .
H23b H 0.644940 0.279709 0.481580 0.064 Uiso 1 1 calc GR . . . .
H23c H 0.488059 0.258473 0.481349 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.4740(4) 0.4073(2) 0.5149(2) 0.0836(14) Uani 1 1 d . . . . .
H24a H 0.402147 0.396356 0.483284 0.125 Uiso 1 1 calc GR . . . .
H24b H 0.556841 0.420306 0.485909 0.125 Uiso 1 1 calc GR . . . .
H24c H 0.437913 0.451139 0.545887 0.125 Uiso 1 1 calc GR . . . .
C25 C 0.6963(3) 0.18114(16) 0.71798(19) 0.0493(8) Uani 1 1 d . . . . .
H25a H 0.760309 0.221097 0.723292 0.059 Uiso 1 1 calc R . . . .
H25b H 0.693699 0.171468 0.666115 0.059 Uiso 1 1 calc R . . . .
C26 C 0.7550(3) 0.10728(19) 0.7536(2) 0.0670(11) Uani 1 1 d . . . . .
H26a H 0.852408 0.093838 0.735696 0.100 Uiso 1 1 calc GR . . . .
H26b H 0.700271 0.065190 0.742769 0.100 Uiso 1 1 calc GR . . . .
H26c H 0.750458 0.114717 0.805570 0.100 Uiso 1 1 calc GR . . . .
C27 C 0.4547(3) 0.15500(14) 0.74613(15) 0.0355(6) Uani 1 1 d . . . . .
H27a H 0.363129 0.179178 0.766848 0.043 Uiso 1 1 calc R . . . .
H27b H 0.485576 0.110597 0.777344 0.043 Uiso 1 1 calc R . . . .
C28 C 0.4362(3) 0.12486(16) 0.67263(16) 0.0447(7) Uani 1 1 d . . . . .
H28a H 0.413020 0.168702 0.640225 0.067 Uiso 1 1 calc GR . . . .
H28b H 0.360539 0.091551 0.675648 0.067 Uiso 1 1 calc GR . . . .
H28c H 0.523146 0.094750 0.654264 0.067 Uiso 1 1 calc GR . . . .
B1 B 0.1684(3) 0.34971(15) 0.77319(14) 0.0226(5) Uani 1 1 d . . . . .
H1 H 0.064112 0.353383 0.775110 0.027 Uiso 1 1 calc R . . . .
B2 B 0.0677(3) 0.20810(16) 0.33074(15) 0.0254(6) Uani 1 1 d . . . . .
C29 C 0.2316(2) 0.16764(13) 0.33134(14) 0.0272(5) Uani 1 1 d . . . . .
C30 C 0.2918(3) 0.15632(13) 0.39645(14) 0.0313(6) Uani 1 1 d . . . . .
C31 C 0.4225(3) 0.11695(14) 0.40523(16) 0.0392(7) Uani 1 1 d . . . . .
C32 C 0.5014(3) 0.08747(15) 0.34591(18) 0.0433(7) Uani 1 1 d . . . . .
C33 C 0.4476(3) 0.09556(16) 0.28055(17) 0.0411(7) Uani 1 1 d . . . . .
C34 C 0.3151(2) 0.13428(14) 0.27414(15) 0.0324(6) Uani 1 1 d . . . . .
C35 C 0.0170(2) 0.22310(13) 0.24840(13) 0.0260(5) Uani 1 1 d . . . . .
C36 C 0.0914(2) 0.26878(14) 0.20166(13) 0.0299(6) Uani 1 1 d . . . . .
C37 C 0.0587(3) 0.28810(16) 0.13232(14) 0.0372(6) Uani 1 1 d . . . . .
C38 C -0.0568(3) 0.26208(16) 0.10661(14) 0.0393(7) Uani 1 1 d . . . . .
C39 C -0.1365(3) 0.21806(15) 0.15065(15) 0.0366(7) Uani 1 1 d . . . . .
C40 C -0.1004(2) 0.20009(14) 0.22009(13) 0.0289(5) Uani 1 1 d . . . . .
C41 C -0.0177(2) 0.14472(14) 0.37788(13) 0.0274(5) Uani 1 1 d . . . . .
C42 C -0.0178(2) 0.07047(15) 0.35160(14) 0.0306(6) Uani 1 1 d . . . . .
C43 C -0.0768(3) 0.01078(14) 0.38802(16) 0.0367(6) Uani 1 1 d . . . . .
C44 C -0.1388(3) 0.02447(16) 0.45580(16) 0.0396(7) Uani 1 1 d . . . . .
C45 C -0.1392(3) 0.09598(16) 0.48532(15) 0.0376(6) Uani 1 1 d . . . . .
C46 C -0.0798(2) 0.15433(14) 0.44715(14) 0.0311(6) Uani 1 1 d . . . . .
C47 C 0.0402(2) 0.29694(14) 0.36422(12) 0.0261(5) Uani 1 1 d . . . . .
C48 C -0.0962(3) 0.33417(15) 0.36901(13) 0.0294(5) Uani 1 1 d . . . . .
C49 C -0.1324(3) 0.41050(15) 0.38918(13) 0.0356(6) Uani 1 1 d . . . . .
C50 C -0.0305(3) 0.45444(14) 0.40605(14) 0.0375(6) Uani 1 1 d . . . . .
C51 C 0.1059(3) 0.42183(15) 0.40263(14) 0.0348(6) Uani 1 1 d . . . . .
C52 C 0.1381(3) 0.34455(14) 0.38170(13) 0.0287(5) Uani 1 1 d . . . . .
F1 F 0.21902(15) 0.18453(8) 0.45688(8) 0.0360(3) Uani 1 1 d . . . . .
F2 F 0.47183(17) 0.10664(9) 0.47066(10) 0.0530(5) Uani 1 1 d . . . . .
F3 F 0.63042(16) 0.05059(9) 0.35260(12) 0.0612(5) Uani 1 1 d . . . . .
F4 F 0.52190(16) 0.06452(10) 0.22205(11) 0.0596(5) Uani 1 1 d . . . . .
F5 F 0.27106(15) 0.13600(9) 0.20707(8) 0.0411(4) Uani 1 1 d . . . . .
F6 F 0.20693(14) 0.29681(8) 0.22318(8) 0.0348(3) Uani 1 1 d . . . . .
F7 F 0.13907(18) 0.33207(10) 0.09043(9) 0.0525(4) Uani 1 1 d . . . . .
F8 F -0.09151(19) 0.27918(11) 0.03934(9) 0.0576(5) Uani 1 1 d . . . . .
F9 F -0.25136(17) 0.19242(9) 0.12620(9) 0.0499(4) Uani 1 1 d . . . . .
F10 F -0.18865(14) 0.15820(8) 0.25935(8) 0.0382(4) Uani 1 1 d . . . . .
F11 F 0.04293(14) 0.05302(8) 0.28526(8) 0.0351(3) Uani 1 1 d . . . . .
F12 F -0.07548(16) -0.05915(9) 0.35754(10) 0.0480(4) Uani 1 1 d . . . . .
F13 F -0.19846(17) -0.03217(10) 0.49201(10) 0.0569(5) Uani 1 1 d . . . . .
F14 F -0.19623(17) 0.10901(10) 0.55279(9) 0.0522(5) Uani 1 1 d . . . . .
F15 F -0.08245(15) 0.22210(8) 0.48205(8) 0.0374(4) Uani 1 1 d . . . . .
F16 F -0.20192(14) 0.29376(8) 0.35334(8) 0.0355(3) Uani 1 1 d . . . . .
F17 F -0.26697(16) 0.44211(9) 0.39083(8) 0.0476(4) Uani 1 1 d . . . . .
F18 F -0.06272(19) 0.52953(9) 0.42442(9) 0.0535(5) Uani 1 1 d . . . . .
F19 F 0.20649(18) 0.46501(8) 0.41831(9) 0.0449(4) Uani 1 1 d . . . . .
F20 F 0.27589(14) 0.31822(8) 0.37844(8) 0.0334(3) Uani 1 1 d . . . . .
O2 O 0.1577(2) 0.04702(11) 0.95141(11) 0.0475(5) Uani 1 1 d . . . . .
C53 C 0.2366(4) 0.0127(2) 0.89032(19) 0.0612(9) Uani 1 1 d . . . . .
H53a H 0.237690 -0.044516 0.892687 0.073 Uiso 1 1 calc R . . . .
H53b H 0.334173 0.025136 0.889542 0.073 Uiso 1 1 calc R . . . .
C54 C 0.1715(3) 0.0436(2) 0.82380(17) 0.0555(8) Uani 1 1 d . . . . .
H54a H 0.225275 0.020232 0.781633 0.083 Uiso 1 1 calc R . . . .
H54b H 0.075268 0.030717 0.824690 0.083 Uiso 1 1 calc R . . . .
H54c H 0.171485 0.100177 0.821554 0.083 Uiso 1 1 calc R . . . .
C55 C 0.1989(4) 0.0135(2) 1.0180(2) 0.0673(10) Uani 1 1 d . . . . .
H55a H 0.300892 0.013549 1.020594 0.081 Uiso 1 1 calc R . . . .
H55b H 0.177468 -0.041034 1.021198 0.081 Uiso 1 1 calc R . . . .
C56 C 0.1238(4) 0.0584(2) 1.07841(18) 0.0659(10) Uani 1 1 d . . . . .
H56a H 0.152663 0.035076 1.123829 0.099 Uiso 1 1 calc R . . . .
H56b H 0.146173 0.112208 1.075383 0.099 Uiso 1 1 calc R . . . .
H56c H 0.022999 0.057735 1.075986 0.099 Uiso 1 1 calc R . . . .
O3 O 0.0308(6) 0.4796(6) 0.9610(5) 0.097(3) Uani 0.5 1 d D U P A -1
C57 C -0.0592(7) 0.4944(8) 1.0201(5) 0.084(3) Uani 0.5 1 d D U P A -1
H57a H -0.044292 0.544972 1.040362 0.100 Uiso 0.5 1 calc R . P A -1
H57b H -0.037993 0.453778 1.056800 0.100 Uiso 0.5 1 calc R . P A -1
C58 C -0.2100(7) 0.4964(5) 1.0038(5) 0.083(3) Uani 0.5 1 d D U P A -1
H58a H -0.269896 0.507129 1.047758 0.124 Uiso 0.5 1 calc R . P A -1
H58b H -0.232189 0.537271 0.968217 0.124 Uiso 0.5 1 calc R . P A -1
H58c H -0.225887 0.446055 0.984659 0.124 Uiso 0.5 1 calc R . P A -1
C59 C 0.1746(6) 0.4639(4) 0.9718(4) 0.068(2) Uani 0.5 1 d D U P A -1
H59a H 0.225060 0.442085 0.927433 0.081 Uiso 0.5 1 calc R . P A -1
H59b H 0.187816 0.424781 1.010538 0.081 Uiso 0.5 1 calc R . P A -1
C60 C 0.2340(7) 0.5360(4) 0.9913(5) 0.058(2) Uani 0.5 1 d D U P A -1
H60a H 0.333589 0.523626 0.998473 0.086 Uiso 0.5 1 calc R . P A -1
H60b H 0.222301 0.574519 0.952600 0.086 Uiso 0.5 1 calc R . P A -1
H60c H 0.185098 0.557234 1.035612 0.086 Uiso 0.5 1 calc R . P A -1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O1 Ti1 Cl1 90.24(5) . . ?
O1 Ti1 N3 166.43(6) . . ?
N1 Ti1 Cl1 111.03(5) . . ?
N1 Ti1 O1 89.38(7) . . ?
N1 Ti1 N3 85.86(7) . . ?
N3 Ti1 Cl1 103.32(5) . . ?
N5 Ti1 Cl1 139.41(6) . . ?
N5 Ti1 O1 87.53(7) . . ?
N5 Ti1 N1 109.47(7) . . ?
N5 Ti1 N3 82.12(7) . . ?
C25 O1 Ti1 127.62(15) . . ?
C27 O1 Ti1 118.21(13) . . ?
C27 O1 C25 113.01(18) . . ?
N2 N1 Ti1 106.23(14) . . ?
C3 N1 Ti1 144.03(15) . . ?
C3 N1 N2 106.24(18) . . ?
N1 N2 B1 122.23(18) . . ?
C1 N2 N1 109.69(18) . . ?
C1 N2 B1 127.72(18) . . ?
N4 N3 Ti1 107.53(13) . . ?
C11 N3 Ti1 146.39(15) . . ?
C11 N3 N4 105.79(17) . . ?
N3 N4 B1 122.03(17) . . ?
C9 N4 N3 110.00(18) . . ?
C9 N4 B1 127.83(18) . . ?
N6 N5 Ti1 108.13(14) . . ?
C19 N5 Ti1 143.08(16) . . ?
C19 N5 N6 107.28(18) . . ?
N5 N6 B1 118.45(17) . . ?
C17 N6 N5 108.79(18) . . ?
C17 N6 B1 129.49(19) . . ?
N2 C1 C2 107.8(2) . . ?
N2 C1 C4 123.5(2) . . ?
C2 C1 C4 128.6(2) . . ?
C1 C2 C3 107.3(2) . . ?
N1 C3 C2 108.9(2) . . ?
N1 C3 C5 124.4(2) . . ?
C2 C3 C5 126.6(2) . . ?
C3 C5 C6 109.1(2) . . ?
C3 C5 C7 111.2(2) . . ?
C3 C5 C8 109.1(2) . . ?
C7 C5 C6 110.2(2) . . ?
C8 C5 C6 109.1(2) . . ?
C8 C5 C7 108.2(2) . . ?
N4 C9 C10 107.74(19) . . ?
N4 C9 C12 123.3(2) . . ?
C10 C9 C12 129.0(2) . . ?
C9 C10 C11 107.2(2) . . ?
N3 C11 C10 109.28(19) . . ?
N3 C11 C13 124.99(19) . . ?
C10 C11 C13 125.7(2) . . ?
C11 C13 C14 110.83(19) . . ?
C11 C13 C15 110.1(2) . . ?
C11 C13 C16 109.25(19) . . ?
C14 C13 C16 107.8(2) . . ?
C15 C13 C14 110.76(19) . . ?
C15 C13 C16 108.0(2) . . ?
N6 C17 C18 108.1(2) . . ?
N6 C17 C20 122.8(2) . . ?
C18 C17 C20 129.1(2) . . ?
C17 C18 C19 106.9(2) . . ?
N5 C19 C18 108.9(2) . . ?
N5 C19 C21 122.6(2) . . ?
C18 C19 C21 128.3(2) . . ?
C19 C21 C23 110.5(2) . . ?
C19 C21 C24 106.3(2) . . ?
C22 C21 C19 110.8(2) . . ?
C22 C21 C23 111.4(2) . . ?
C22 C21 C24 109.2(3) . . ?
C23 C21 C24 108.5(3) . . ?
O1 C25 C26 114.5(3) . . ?
O1 C27 C28 113.8(2) . . ?
N2 B1 N6 112.03(18) . . ?
N4 B1 N2 109.00(18) . . ?
N4 B1 N6 107.65(19) . . ?
C35 B2 C29 112.38(19) . . ?
C35 B2 C47 101.70(18) . . ?
C41 B2 C29 102.02(18) . . ?
C41 B2 C35 113.92(19) . . ?
C41 B2 C47 113.02(19) . . ?
C47 B2 C29 114.30(19) . . ?
C30 C29 B2 118.9(2) . . ?
C34 C29 B2 127.3(2) . . ?
C34 C29 C30 113.3(2) . . ?
C31 C30 C29 124.8(2) . . ?
F1 C30 C29 119.0(2) . . ?
F1 C30 C31 116.2(2) . . ?
C32 C31 C30 118.8(3) . . ?
F2 C31 C30 121.1(3) . . ?
F2 C31 C32 120.0(2) . . ?
C33 C32 C31 119.3(2) . . ?
F3 C32 C31 120.1(3) . . ?
F3 C32 C33 120.6(3) . . ?
C32 C33 C34 120.1(3) . . ?
F4 C33 C32 120.1(2) . . ?
F4 C33 C34 119.8(3) . . ?
C29 C34 C33 123.6(2) . . ?
F5 C34 C29 121.7(2) . . ?
F5 C34 C33 114.7(2) . . ?
C36 C35 B2 118.7(2) . . ?
C40 C35 B2 127.8(2) . . ?
C40 C35 C36 113.3(2) . . ?
C37 C36 C35 125.1(2) . . ?
F6 C36 C35 119.4(2) . . ?
F6 C36 C37 115.5(2) . . ?
C38 C37 C36 119.0(3) . . ?
F7 C37 C36 120.7(3) . . ?
F7 C37 C38 120.3(2) . . ?
C37 C38 C39 118.8(2) . . ?
F8 C38 C37 120.8(3) . . ?
F8 C38 C39 120.4(3) . . ?
C38 C39 C40 120.4(2) . . ?
F9 C39 C38 119.5(2) . . ?
F9 C39 C40 120.1(3) . . ?
C35 C40 C39 123.3(3) . . ?
F10 C40 C35 121.3(2) . . ?
F10 C40 C39 115.3(2) . . ?
C42 C41 B2 119.3(2) . . ?
C42 C41 C46 113.5(2) . . ?
C46 C41 B2 126.8(2) . . ?
C43 C42 C41 124.8(3) . . ?
F11 C42 C41 119.3(2) . . ?
F11 C42 C43 115.9(2) . . ?
C44 C43 C42 118.8(2) . . ?
F12 C43 C42 120.8(3) . . ?
F12 C43 C44 120.4(3) . . ?
C45 C44 C43 119.2(3) . . ?
F13 C44 C43 120.0(3) . . ?
F13 C44 C45 120.8(3) . . ?
C44 C45 C46 120.4(3) . . ?
F14 C45 C44 119.4(3) . . ?
F14 C45 C46 120.2(3) . . ?
C45 C46 C41 123.3(2) . . ?
F15 C46 C41 121.2(2) . . ?
F15 C46 C45 115.5(2) . . ?
C48 C47 B2 118.3(2) . . ?
C52 C47 B2 128.2(2) . . ?
C52 C47 C48 113.1(2) . . ?
C49 C48 C47 124.5(2) . . ?
F16 C48 C47 118.9(2) . . ?
F16 C48 C49 116.6(2) . . ?
C50 C49 C48 119.5(2) . . ?
F17 C49 C48 120.4(3) . . ?
F17 C49 C50 120.2(2) . . ?
C49 C50 C51 119.4(2) . . ?
F18 C50 C49 120.6(2) . . ?
F18 C50 C51 120.0(3) . . ?
C50 C51 C52 119.3(3) . . ?
F19 C51 C50 119.6(2) . . ?
F19 C51 C52 121.1(2) . . ?
C47 C52 C51 124.2(2) . . ?
F20 C52 C47 120.9(2) . . ?
F20 C52 C51 114.8(2) . . ?
C53 O2 C55 113.6(3) . . ?
O2 C53 C54 109.1(3) . . ?
O2 C55 C56 110.0(3) . . ?
C57 O3 C59 117.6(5) . . ?
O3 C57 C58 112.7(5) . . ?
O3 C59 C60 111.1(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 Cl1 2.2814(7) . ?
Ti1 O1 2.1535(16) . ?
Ti1 N1 2.092(2) . ?
Ti1 N3 2.1726(19) . ?
Ti1 N5 2.076(2) . ?
O1 C25 1.468(3) . ?
O1 C27 1.467(3) . ?
N1 N2 1.392(2) . ?
N1 C3 1.361(3) . ?
N2 C1 1.344(3) . ?
N2 B1 1.551(3) . ?
N3 N4 1.396(2) . ?
N3 C11 1.359(3) . ?
N4 C9 1.347(3) . ?
N4 B1 1.535(3) . ?
N5 N6 1.388(3) . ?
N5 C19 1.343(3) . ?
N6 C17 1.351(3) . ?
N6 B1 1.558(3) . ?
C1 C2 1.377(3) . ?
C1 C4 1.493(3) . ?
C2 C3 1.387(3) . ?
C3 C5 1.519(3) . ?
C5 C6 1.537(4) . ?
C5 C7 1.535(4) . ?
C5 C8 1.534(4) . ?
C9 C10 1.375(3) . ?
C9 C12 1.497(3) . ?
C10 C11 1.392(3) . ?
C11 C13 1.522(3) . ?
C13 C14 1.534(3) . ?
C13 C15 1.531(3) . ?
C13 C16 1.538(3) . ?
C17 C18 1.376(3) . ?
C17 C20 1.487(3) . ?
C18 C19 1.391(3) . ?
C19 C21 1.518(3) . ?
C21 C22 1.508(4) . ?
C21 C23 1.520(3) . ?
C21 C24 1.527(4) . ?
C25 C26 1.505(5) . ?
C27 C28 1.508(4) . ?
B2 C29 1.658(3) . ?
B2 C35 1.657(4) . ?
B2 C41 1.654(4) . ?
B2 C47 1.657(3) . ?
C29 C30 1.388(3) . ?
C29 C34 1.386(3) . ?
C30 C31 1.384(3) . ?
C30 F1 1.356(3) . ?
C31 C32 1.372(4) . ?
C31 F2 1.347(3) . ?
C32 C33 1.361(4) . ?
C32 F3 1.348(3) . ?
C33 C34 1.388(3) . ?
C33 F4 1.350(3) . ?
C34 F5 1.352(3) . ?
C35 C36 1.388(4) . ?
C35 C40 1.386(3) . ?
C36 C37 1.384(4) . ?
C36 F6 1.356(3) . ?
C37 C38 1.370(4) . ?
C37 F7 1.352(3) . ?
C38 C39 1.370(4) . ?
C38 F8 1.345(3) . ?
C39 C40 1.390(4) . ?
C39 F9 1.352(3) . ?
C40 F10 1.352(3) . ?
C41 C42 1.385(3) . ?
C41 C46 1.393(4) . ?
C42 C43 1.384(4) . ?
C42 F11 1.358(3) . ?
C43 C44 1.376(4) . ?
C43 F12 1.346(3) . ?
C44 C45 1.364(4) . ?
C44 F13 1.344(3) . ?
C45 C46 1.383(4) . ?
C45 F14 1.353(3) . ?
C46 F15 1.350(3) . ?
C47 C48 1.397(3) . ?
C47 C52 1.383(3) . ?
C48 C49 1.381(4) . ?
C48 F16 1.354(3) . ?
C49 C50 1.369(4) . ?
C49 F17 1.350(3) . ?
C50 C51 1.371(4) . ?
C50 F18 1.347(3) . ?
C51 C52 1.396(3) . ?
C51 F19 1.343(3) . ?
C52 F20 1.355(3) . ?
O2 C53 1.427(4) . ?
O2 C55 1.429(4) . ?
C53 C54 1.498(5) . ?
C55 C56 1.481(5) . ?
O3 C57 1.366(4) . ?
O3 C59 1.414(4) . ?
C57 C58 1.506(5) . ?
C59 C60 1.494(5) . ?
