#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034072.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_7034072
loop_
_publ_author_name
'Spinney, Heather A.'
'Clough, Christopher R.'
'Cummins, Christopher C.'
_publ_section_title
;
 The titanium tris-anilide cation [Ti(N[(t)Bu]Ar)3](+) stabilized as its
 perfluoro-tetra-phenylborate salt: structural characterization and
 synthesis in connection with redox activity of 4,4'-bipyridine dititanium
 complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6784
_journal_page_last               6796
_journal_paper_doi               10.1039/c5dt00105f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C63 H59.9 B F20.22 N3 Ti'
_chemical_formula_weight         1301.93
_chemical_name_common            '[Ti(N[t-Bu]Ar)3][B(C6F5)4]'
_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
_audit_update_record
;
2012-07-24 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.905(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8241(15)
_cell_length_b                   20.9559(19)
_cell_length_c                   17.3595(15)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.28
_cell_volume                     6029.1(9)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            121467
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9075
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         14973
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+4.0688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                10340
_reflns_number_total             14973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00105f2.cif
_cod_data_source_block           10142
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034069--7034073.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C63 H59.90 B F20.22 N3 Ti'
_cod_database_code               7034072
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 0.22018(2) 0.096864(16) -0.007117(18) 0.01703(8) Uani 1 1 d . . .
N1 N 0.25291(9) 0.01161(7) 0.01653(8) 0.0189(3) Uani 1 1 d . . .
N2 N 0.16736(9) 0.13231(7) 0.07005(8) 0.0190(3) Uani 1 1 d . . .
N3 N 0.15604(9) 0.10157(7) -0.10687(8) 0.0186(3) Uani 1 1 d . . .
B1 B 0.31328(13) 0.15767(10) 0.53315(12) 0.0194(4) Uani 1 1 d . . .
C11 C 0.32349(11) 0.01999(9) -0.01904(11) 0.0203(4) Uani 1 1 d . . .
C12 C 0.33040(12) -0.00542(9) -0.09268(11) 0.0214(4) Uani 1 1 d . . .
H12 H 0.2915 -0.0352 -0.1172 0.026 Uiso 1 1 calc R . .
C13 C 0.39376(12) 0.01279(9) -0.12972(11) 0.0244(4) Uani 1 1 d . . .
C131 C 0.40198(14) -0.01432(10) -0.20875(12) 0.0317(5) Uani 1 1 d . . .
H13A H 0.4234 0.0185 -0.2397 0.048 Uiso 1 1 calc R . .
H13B H 0.3490 -0.0282 -0.2361 0.048 Uiso 1 1 calc R . .
H13C H 0.4389 -0.0508 -0.2016 0.048 Uiso 1 1 calc R . .
C14 C 0.45021(12) 0.05741(10) -0.09314(12) 0.0261(4) Uani 1 1 d . . .
H14 H 0.4929 0.0703 -0.1191 0.031 Uiso 1 1 calc R . .
C15 C 0.44593(11) 0.08338(9) -0.02057(12) 0.0241(4) Uani 1 1 d . . .
C151 C 0.50840(13) 0.13004(11) 0.01833(13) 0.0316(5) Uani 1 1 d . . .
H15A H 0.5426 0.1093 0.0627 0.047 Uiso 1 1 calc R . .
H15B H 0.4814 0.1670 0.0370 0.047 Uiso 1 1 calc R . .
H15C H 0.5418 0.1442 -0.0194 0.047 Uiso 1 1 calc R . .
C16 C 0.38169(11) 0.06403(9) 0.01630(11) 0.0218(4) Uani 1 1 d . . .
H16 H 0.3775 0.0811 0.0662 0.026 Uiso 1 1 calc R . .
C17 C 0.24161(11) -0.04704(9) 0.06185(10) 0.0204(4) Uani 1 1 d . . .
C171 C 0.31201(12) -0.05431(10) 0.12990(11) 0.0276(5) Uani 1 1 d . . .
H17A H 0.3625 -0.0589 0.1094 0.041 Uiso 1 1 calc R . .
H17B H 0.3035 -0.0922 0.1605 0.041 Uiso 1 1 calc R . .
H17C H 0.3152 -0.0164 0.1634 0.041 Uiso 1 1 calc R . .
C172 C 0.23710(13) -0.10623(9) 0.00927(11) 0.0260(4) Uani 1 1 d . . .
H17D H 0.2879 -0.1109 -0.0107 0.039 Uiso 1 1 calc R . .
H17E H 0.1924 -0.1014 -0.0347 0.039 Uiso 1 1 calc R . .
H17F H 0.2281 -0.1442 0.0396 0.039 Uiso 1 1 calc R . .
C173 C 0.16243(12) -0.03954(10) 0.09261(11) 0.0252(4) Uani 1 1 d . . .
H17G H 0.1178 -0.0353 0.0485 0.038 Uiso 1 1 calc R . .
H17H H 0.1651 -0.0014 0.1256 0.038 Uiso 1 1 calc R . .
H17I H 0.1535 -0.0772 0.1235 0.038 Uiso 1 1 calc R . .
C21 C 0.24325(11) 0.15340(9) 0.11405(10) 0.0201(4) Uani 1 1 d . . .
C22 C 0.28280(12) 0.20417(9) 0.08444(11) 0.0226(4) Uani 1 1 d . . .
H22 H 0.2560 0.2270 0.0402 0.027 Uiso 1 1 calc R . .
C23 C 0.36144(12) 0.22212(10) 0.11891(12) 0.0257(4) Uani 1 1 d . . .
C231 C 0.40041(13) 0.28019(10) 0.09039(14) 0.0362(5) Uani 1 1 d . . .
H23A H 0.3907 0.3173 0.1219 0.054 Uiso 1 1 calc R . .
H23B H 0.3773 0.2881 0.0355 0.054 Uiso 1 1 calc R . .
H23C H 0.4586 0.2730 0.0953 0.054 Uiso 1 1 calc R . .
C24 C 0.39974(12) 0.18604(10) 0.18181(11) 0.0254(4) Uani 1 1 d . . .
H24 H 0.4533 0.1969 0.2050 0.030 Uiso 1 1 calc R . .
C25 C 0.36242(12) 0.13448(10) 0.21211(10) 0.0235(4) Uani 1 1 d . . .
C251 C 0.40710(13) 0.09443(12) 0.27764(11) 0.0333(5) Uani 1 1 d . . .
H25A H 0.4342 0.0591 0.2558 0.050 Uiso 1 1 calc R . .
H25B H 0.3688 0.0774 0.3091 0.050 Uiso 1 1 calc R . .
H25C H 0.4474 0.1208 0.3107 0.050 Uiso 1 1 calc R . .
C26 C 0.28370(12) 0.11904(9) 0.17878(10) 0.0220(4) Uani 1 1 d . . .
H26 H 0.2569 0.0850 0.1999 0.026 Uiso 1 1 calc R . .
C27 C 0.09056(11) 0.15510(9) 0.09241(10) 0.0211(4) Uani 1 1 d . . .
C271 C 0.08361(13) 0.13038(11) 0.17429(11) 0.0281(5) Uani 1 1 d . . .
H27A H 0.1279 0.1478 0.2126 0.042 Uiso 1 1 calc R . .
H27B H 0.0866 0.0837 0.1748 0.042 Uiso 1 1 calc R . .
H27C H 0.0319 0.1439 0.1876 0.042 Uiso 1 1 calc R . .
C272 C 0.08852(12) 0.22857(9) 0.09201(12) 0.0258(4) Uani 1 1 d . . .
H27D H 0.1329 0.2449 0.1311 0.039 Uiso 1 1 calc R . .
H27E H 0.0370 0.2433 0.1046 0.039 Uiso 1 1 calc R . .
H27F H 0.0944 0.2442 0.0401 0.039 Uiso 1 1 calc R . .
C273 C 0.02170(11) 0.12807(10) 0.03213(11) 0.0246(4) Uani 1 1 d . . .
H27G H 0.0263 0.1441 -0.0200 0.037 Uiso 1 1 calc R . .
H27H H -0.0301 0.1414 0.0454 0.037 Uiso 1 1 calc R . .
H27I H 0.0248 0.0814 0.0324 0.037 Uiso 1 1 calc R . .
C31 C 0.18520(11) 0.16471(9) -0.11909(10) 0.0190(4) Uani 1 1 d . . .
C32 C 0.13903(12) 0.21995(9) -0.11263(10) 0.0206(4) Uani 1 1 d . . .
H32 H 0.0839 0.2160 -0.1077 0.025 Uiso 1 1 calc R . .
C33 C 0.17347(12) 0.28013(9) -0.11337(11) 0.0229(4) Uani 1 1 d . . .
C331 C 0.12509(13) 0.33928(10) -0.10374(13) 0.0313(5) Uani 1 1 d . . .
H33A H 0.0693 0.3273 -0.1011 0.047 Uiso 1 1 calc R . .
H33B H 0.1257 0.3678 -0.1484 0.047 Uiso 1 1 calc R . .
H33C H 0.1488 0.3613 -0.0554 0.047 Uiso 1 1 calc R . .
C34 C 0.25507(12) 0.28483(9) -0.12052(11) 0.0231(4) Uani 1 1 d . . .
H34 H 0.2786 0.3260 -0.1211 0.028 Uiso 1 1 calc R . .
C35 C 0.30278(12) 0.23171(9) -0.12684(10) 0.0213(4) Uani 1 1 d . . .
C351 C 0.38995(12) 0.23896(10) -0.13593(12) 0.0274(4) Uani 1 1 d . . .
H35A H 0.3930 0.2634 -0.1834 0.041 Uiso 1 1 calc R . .
H35B H 0.4138 0.1967 -0.1398 0.041 Uiso 1 1 calc R . .
H35C H 0.4196 0.2615 -0.0904 0.041 Uiso 1 1 calc R . .
C36 C 0.26695(11) 0.17122(9) -0.12572(10) 0.0200(4) Uani 1 1 d . . .
H36 H 0.2985 0.1341 -0.1295 0.024 Uiso 1 1 calc R . .
C37 C 0.10668(11) 0.06594(9) -0.17281(10) 0.0204(4) Uani 1 1 d . . .
C371 C 0.02874(12) 0.10221(10) -0.20385(11) 0.0259(4) Uani 1 1 d . . .
H37A H 0.0420 0.1435 -0.2249 0.039 Uiso 1 1 calc R . .
H37B H -0.0016 0.1091 -0.1612 0.039 Uiso 1 1 calc R . .
H37C H -0.0041 0.0772 -0.2453 0.039 Uiso 1 1 calc R . .
C372 C 0.15608(12) 0.05734(10) -0.23855(11) 0.0264(4) Uani 1 1 d . . .
H37D H 0.1686 0.0993 -0.2584 0.040 Uiso 1 1 calc R . .
H37E H 0.1248 0.0324 -0.2811 0.040 Uiso 1 1 calc R . .
H37F H 0.2064 0.0348 -0.2182 0.040 Uiso 1 1 calc R . .
C373 C 0.08609(13) 0.00150(9) -0.14037(11) 0.0260(4) Uani 1 1 d . . .
H37G H 0.1360 -0.0218 -0.1209 0.039 Uiso 1 1 calc R . .
H37H H 0.0531 -0.0233 -0.1819 0.039 Uiso 1 1 calc R . .
H37I H 0.0560 0.0082 -0.0975 0.039 Uiso 1 1 calc R . .
C41 C 0.40684(11) 0.13624(9) 0.57154(10) 0.0189(4) Uani 1 1 d . . .
F42 F 0.42449(7) 0.09229(5) 0.44987(6) 0.0254(2) Uani 1 1 d . . .
C42 C 0.45392(11) 0.10272(9) 0.52638(10) 0.0204(4) Uani 1 1 d . . .
F43 F 0.57132(7) 0.04700(5) 0.50514(7) 0.0292(3) Uani 1 1 d . . .
C43 C 0.52982(12) 0.07823(9) 0.55371(11) 0.0228(4) Uani 1 1 d . . .
F44 F 0.63662(7) 0.06148(6) 0.65991(7) 0.0347(3) Uani 1 1 d . . .
C44 C 0.56273(12) 0.08499(10) 0.63181(11) 0.0247(4) Uani 1 1 d . . .
F45 F 0.54833(7) 0.12167(6) 0.75706(6) 0.0321(3) Uani 1 1 d . . .
C45 C 0.51838(12) 0.11590(9) 0.67998(11) 0.0237(4) Uani 1 1 d . . .
F46 F 0.40426(7) 0.16834(5) 0.70355(6) 0.0265(3) Uani 1 1 d . . .
C46 C 0.44297(11) 0.14024(9) 0.64994(10) 0.0205(4) Uani 1 1 d . . .
C51 C 0.30499(11) 0.20102(9) 0.45222(10) 0.0195(4) Uani 1 1 d . . .
F52 F 0.16252(6) 0.19131(6) 0.43793(6) 0.0271(3) Uani 1 1 d . . .
C52 C 0.22785(12) 0.21465(9) 0.41128(11) 0.0220(4) Uani 1 1 d . . .
F53 F 0.13530(7) 0.26009(6) 0.30710(7) 0.0332(3) Uani 1 1 d . . .
C53 C 0.21205(12) 0.24993(9) 0.34303(11) 0.0246(4) Uani 1 1 d . . .
F54 F 0.26190(8) 0.30917(6) 0.24560(7) 0.0372(3) Uani 1 1 d . . .
C54 C 0.27559(13) 0.27452(9) 0.31193(11) 0.0263(4) Uani 1 1 d . . .
F55 F 0.41598(8) 0.28858(6) 0.32179(7) 0.0336(3) Uani 1 1 d . . .
C55 C 0.35285(13) 0.26424(9) 0.35055(11) 0.0240(4) Uani 1 1 d . . .
F56 F 0.44468(6) 0.22288(5) 0.45311(6) 0.0254(2) Uani 1 1 d . . .
C56 C 0.36600(12) 0.22895(9) 0.41938(11) 0.0213(4) Uani 1 1 d . . .
C61 C 0.26846(11) 0.08745(9) 0.51658(10) 0.0195(4) Uani 1 1 d . . .
F62 F 0.28657(7) 0.07112(5) 0.65375(6) 0.0245(2) Uani 1 1 d . . .
C62 C 0.26203(11) 0.04831(9) 0.58025(11) 0.0214(4) Uani 1 1 d . . .
F63 F 0.22744(8) -0.04801(5) 0.63926(7) 0.0320(3) Uani 1 1 d . . .
C63 C 0.23268(12) -0.01313(9) 0.57452(11) 0.0240(4) Uani 1 1 d . . .
F64 F 0.17925(8) -0.09966(6) 0.49475(8) 0.0383(3) Uani 1 1 d . . .
C64 C 0.20814(12) -0.03954(9) 0.50163(12) 0.0272(4) Uani 1 1 d . . .
F65 F 0.18936(8) -0.02904(6) 0.36449(7) 0.0348(3) Uani 1 1 d . . .
C65 C 0.21344(12) -0.00386(10) 0.43635(11) 0.0252(4) Uani 1 1 d . . .
F66 F 0.24739(7) 0.08831(5) 0.37648(6) 0.0266(3) Uani 1 1 d . . .
C66 C 0.24345(11) 0.05778(9) 0.44479(11) 0.0219(4) Uani 1 1 d . . .
C71 C 0.27194(11) 0.20503(9) 0.59184(10) 0.0198(4) Uani 1 1 d . . .
F72 F 0.38457(7) 0.27437(5) 0.59870(6) 0.0268(3) Uani 1 1 d . . .
C72 C 0.31081(11) 0.26191(9) 0.61745(10) 0.0209(4) Uani 1 1 d . . .
F73 F 0.32267(8) 0.36140(5) 0.68452(7) 0.0334(3) Uani 1 1 d . . .
C73 C 0.28051(13) 0.30772(9) 0.66139(11) 0.0246(4) Uani 1 1 d . . .
F74 F 0.17218(8) 0.34429(6) 0.72062(7) 0.0355(3) Uani 1 1 d . . .
C74 C 0.20531(13) 0.29890(9) 0.68090(11) 0.0253(4) Uani 1 1 d . . .
F75 F 0.08979(7) 0.23458(6) 0.67675(7) 0.0338(3) Uani 1 1 d . . .
C75 C 0.16371(12) 0.24389(10) 0.65754(11) 0.0243(4) Uani 1 1 d . . .
F76 F 0.14970(6) 0.14697(5) 0.59243(6) 0.0255(3) Uani 1 1 d . . .
C76 C 0.19659(11) 0.19877(9) 0.61378(10) 0.0211(4) Uani 1 1 d . . .
C1S C 0.0070(2) 0.09195(17) 0.35319(16) 0.0417(9) Uani 0.780(4) 1 d P A 1
H1S1 H 0.0207 0.1369 0.3467 0.063 Uiso 0.780(4) 1 calc PR A 1
H1S2 H -0.0485 0.0840 0.3270 0.063 Uiso 0.780(4) 1 calc PR A 1
H1S3 H 0.0441 0.0648 0.3301 0.063 Uiso 0.780(4) 1 calc PR A 1
C2S C 0.01450(19) 0.07665(15) 0.44036(17) 0.0321(7) Uani 0.780(4) 1 d P A 1
H2S1 H 0.0702 0.0862 0.4667 0.039 Uiso 0.780(4) 1 calc PR A 1
H2S2 H -0.0225 0.1048 0.4634 0.039 Uiso 0.780(4) 1 calc PR A 1
C3S C -0.0047(2) 0.00789(15) 0.45634(16) 0.0292(7) Uani 0.780(4) 1 d P . 1
H3S1 H 0.0314 -0.0202 0.4322 0.035 Uiso 0.780(4) 1 calc PR A 1
H3S2 H -0.0609 -0.0014 0.4311 0.035 Uiso 0.780(4) 1 calc PR A 1
C1T C -0.0022(15) -0.0429(6) 0.4419(10) 0.048(3) Uani 0.110(2) 1 d PGDU A -2
H1T H -0.0047 -0.0737 0.4014 0.058 Uiso 0.110(2) 1 calc PR A -2
C2T C 0.0059(10) 0.0214(6) 0.4253(8) 0.053(4) Uani 0.110(2) 1 d PGDU A -2
C3T C 0.0097(10) 0.0665(6) 0.4845(7) 0.049(3) Uani 0.110(2) 1 d PGDU A -2
C4T C 0.0053(15) 0.0473(8) 0.5603(7) 0.048(3) Uani 0.110(2) 1 d PGDU A -2
H4T H 0.0079 0.0781 0.6008 0.058 Uiso 0.110(2) 1 calc PR A -2
C5T C -0.003(2) -0.0170(9) 0.5769(9) 0.053(4) Uani 0.110(2) 1 d PGDU A -2
H5T H -0.0058 -0.0301 0.6287 0.064 Uiso 0.110(2) 1 calc PR A -2
C6T C -0.007(2) -0.0621(7) 0.5177(11) 0.049(3) Uani 0.110(2) 1 d PGDU A -2
H6T H -0.0121 -0.1061 0.5290 0.059 Uiso 0.110(2) 1 calc PR A -2
F2T F 0.0001(9) 0.0379(6) 0.3532(7) 0.070(5) Uani 0.110(2) 1 d PGDU A -2
F3T F 0.0112(8) 0.1278(6) 0.4612(7) 0.062(4) Uani 0.110(2) 1 d PGDU A -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'
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'
F F 0.0171 0.0103 '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_3
N3 Ti1 N2 111.62(7) .
N3 Ti1 N1 110.42(7) .
N2 Ti1 N1 111.91(7) .
N3 Ti1 C21 140.06(7) .
N2 Ti1 C21 37.10(6) .
N1 Ti1 C21 106.27(7) .
N3 Ti1 C31 36.86(6) .
N2 Ti1 C31 105.23(7) .
N1 Ti1 C31 139.17(6) .
C21 Ti1 C31 113.58(6) .
N3 Ti1 C11 105.36(7) .
N2 Ti1 C11 139.65(6) .
N1 Ti1 C11 36.78(6) .
C21 Ti1 C11 113.45(6) .
C31 Ti1 C11 114.05(6) .
C11 N1 C17 121.12(15) .
C11 N1 Ti1 91.29(10) .
C17 N1 Ti1 146.56(12) .
C21 N2 C27 119.54(14) .
C21 N2 Ti1 90.83(11) .
C27 N2 Ti1 148.01(12) .
C31 N3 C37 120.36(14) .
C31 N3 Ti1 91.59(10) .
C37 N3 Ti1 146.68(12) .
C61 B1 C51 111.73(15) .
C61 B1 C71 114.32(15) .
C51 B1 C71 102.09(15) .
C61 B1 C41 101.60(15) .
C51 B1 C41 115.06(15) .
C71 B1 C41 112.56(15) .
C16 C11 C12 118.95(17) .
C16 C11 N1 117.14(16) .
C12 C11 N1 123.09(17) .
C16 C11 Ti1 88.98(12) .
C12 C11 Ti1 120.35(13) .
N1 C11 Ti1 51.93(8) .
C13 C12 C11 120.38(19) .
C12 C13 C14 119.12(18) .
C12 C13 C131 120.88(19) .
C14 C13 C131 119.99(18) .
C15 C14 C13 122.40(18) .
C14 C15 C16 117.68(18) .
C14 C15 C151 121.39(18) .
C16 C15 C151 120.93(18) .
C11 C16 C15 121.46(18) .
N1 C17 C173 107.35(15) .
N1 C17 C171 109.74(15) .
C173 C17 C171 110.28(15) .
N1 C17 C172 110.53(14) .
C173 C17 C172 109.56(16) .
C171 C17 C172 109.36(16) .
C22 C21 C26 119.16(17) .
C22 C21 N2 118.23(16) .
C26 C21 N2 121.96(17) .
C22 C21 Ti1 93.98(12) .
C26 C21 Ti1 115.63(13) .
N2 C21 Ti1 52.07(8) .
C21 C22 C23 121.29(18) .
C24 C23 C22 117.59(19) .
C24 C23 C231 121.87(18) .
C22 C23 C231 120.49(18) .
C23 C24 C25 122.56(18) .
C26 C25 C24 118.77(17) .
C26 C25 C251 120.06(18) .
C24 C25 C251 121.13(18) .
C25 C26 C21 120.58(18) .
N2 C27 C273 106.96(14) .
N2 C27 C271 109.90(15) .
C273 C27 C271 109.81(16) .
N2 C27 C272 109.81(16) .
C273 C27 C272 110.69(16) .
C271 C27 C272 109.63(16) .
C36 C31 C32 119.14(17) .
C36 C31 N3 117.65(16) .
C32 C31 N3 122.47(17) .
C36 C31 Ti1 90.96(11) .
C32 C31 Ti1 118.97(12) .
N3 C31 Ti1 51.54(8) .
C33 C32 C31 120.57(18) .
C32 C33 C34 118.73(18) .
C32 C33 C331 120.75(18) .
C34 C33 C331 120.48(18) .
C35 C34 C33 122.60(18) .
C34 C35 C36 117.85(18) .
C34 C35 C351 120.88(18) .
C36 C35 C351 121.26(17) .
C35 C36 C31 121.10(17) .
N3 C37 C373 106.94(14) .
N3 C37 C371 110.56(15) .
C373 C37 C371 109.52(16) .
N3 C37 C372 109.15(15) .
C373 C37 C372 110.93(16) .
C371 C37 C372 109.71(16) .
C46 C41 C42 112.59(17) .
C46 C41 B1 126.80(17) .
C42 C41 B1 120.02(15) .
F42 C42 C43 115.93(17) .
F42 C42 C41 119.04(16) .
C43 C42 C41 125.02(17) .
F43 C43 C44 119.93(17) .
F43 C43 C42 120.74(17) .
C44 C43 C42 119.32(18) .
F44 C44 C45 121.01(17) .
F44 C44 C43 120.46(18) .
C45 C44 C43 118.53(18) .
F45 C45 C44 119.70(17) .
F45 C45 C46 120.11(18) .
C44 C45 C46 120.18(17) .
F46 C46 C45 114.72(16) .
F46 C46 C41 120.98(17) .
C45 C46 C41 124.29(18) .
C56 C51 C52 113.13(17) .
C56 C51 B1 128.26(17) .
C52 C51 B1 118.56(16) .
F52 C52 C53 115.96(17) .
F52 C52 C51 119.30(16) .
C53 C52 C51 124.73(18) .
F53 C53 C54 120.30(17) .
F53 C53 C52 120.49(18) .
C54 C53 C52 119.21(18) .
F54 C54 C55 120.68(19) .
F54 C54 C53 120.43(18) .
C55 C54 C53 118.88(17) .
F55 C55 C54 119.95(17) .
F55 C55 C56 120.01(18) .
C54 C55 C56 120.04(18) .
F56 C56 C51 121.25(16) .
F56 C56 C55 114.81(17) .
C51 C56 C55 123.94(18) .
C66 C61 C62 113.20(17) .
C66 C61 B1 127.68(16) .
C62 C61 B1 118.67(16) .
F62 C62 C63 116.37(16) .
F62 C62 C61 118.99(16) .
C63 C62 C61 124.64(17) .
F63 C63 C62 121.20(17) .
F63 C63 C64 119.51(17) .
C62 C63 C64 119.29(18) .
F64 C64 C65 120.62(18) .
F64 C64 C63 120.22(18) .
C65 C64 C63 119.17(18) .
F65 C65 C64 119.84(18) .
F65 C65 C66 120.52(18) .
C64 C65 C66 119.64(18) .
F66 C66 C65 114.72(16) .
F66 C66 C61 121.23(17) .
C65 C66 C61 124.05(18) .
C76 C71 C72 113.12(17) .
C76 C71 B1 127.59(17) .
C72 C71 B1 118.94(16) .
F72 C72 C73 115.99(17) .
F72 C72 C71 118.97(16) .
C73 C72 C71 125.04(18) .
F73 C73 C72 121.24(18) .
F73 C73 C74 119.68(18) .
C72 C73 C74 119.07(18) .
F74 C74 C75 120.54(19) .
F74 C74 C73 120.56(18) .
C75 C74 C73 118.88(18) .
F75 C75 C74 119.37(18) .
F75 C75 C76 120.40(18) .
C74 C75 C76 120.22(18) .
F76 C76 C75 115.33(17) .
F76 C76 C71 121.03(17) .
C75 C76 C71 123.64(18) .
C3S C2S C1S 113.4(3) .
C2S C3S C3S 113.4(3) 3_556
C2T C1T C6T 120.0 .
F2T C2T C3T 121.6 .
F2T C2T C1T 117.9 .
C3T C2T C1T 120.0 .
F3T C3T C2T 115.2 .
F3T C3T C4T 124.5 .
C2T C3T C4T 120.0 .
C5T C4T C3T 120.0 .
C4T C5T C6T 120.0 .
C5T C6T C1T 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N3 1.8789(15) .
Ti1 N2 1.8830(15) .
Ti1 N1 1.8936(16) .
Ti1 C21 2.3869(18) .
Ti1 C31 2.3983(18) .
Ti1 C11 2.4048(19) .
N1 C11 1.440(2) .
N1 C17 1.489(2) .
N2 C21 1.440(2) .
N2 C27 1.490(2) .
N3 C31 1.439(2) .
N3 C37 1.493(2) .
B1 C61 1.656(3) .
B1 C51 1.659(3) .
B1 C71 1.659(3) .
B1 C41 1.662(3) .
C11 C16 1.407(3) .
C11 C12 1.408(3) .
C12 C13 1.390(3) .
C13 C14 1.404(3) .
C13 C131 1.513(3) .
C14 C15 1.385(3) .
C15 C16 1.407(3) .
C15 C151 1.508(3) .
C17 C173 1.526(3) .
C17 C171 1.530(3) .
C17 C172 1.534(3) .
C21 C22 1.399(3) .
C21 C26 1.408(3) .
C22 C23 1.406(3) .
C23 C24 1.392(3) .
C23 C231 1.506(3) .
C24 C25 1.397(3) .
C25 C26 1.389(3) .
C25 C251 1.506(3) .
C27 C273 1.530(3) .
C27 C271 1.536(3) .
C27 C272 1.540(3) .
C31 C36 1.406(3) .
C31 C32 1.409(3) .
C32 C33 1.389(3) .
C33 C34 1.403(3) .
C33 C331 1.508(3) .
C34 C35 1.388(3) .
C35 C36 1.405(3) .
C35 C351 1.509(3) .
C37 C373 1.526(3) .
C37 C371 1.531(3) .
C37 C372 1.534(3) .
C41 C46 1.394(2) .
C41 C42 1.396(3) .
F42 C42 1.353(2) .
C42 C43 1.382(3) .
F43 C43 1.352(2) .
C43 C44 1.381(3) .
F44 C44 1.348(2) .
C44 C45 1.375(3) .
F45 C45 1.352(2) .
C45 C46 1.384(3) .
F46 C46 1.358(2) .
C51 C56 1.387(3) .
C51 C52 1.398(3) .
F52 C52 1.355(2) .
C52 C53 1.383(3) .
F53 C53 1.351(2) .
C53 C54 1.378(3) .
F54 C54 1.347(2) .
C54 C55 1.373(3) .
F55 C55 1.349(2) .
C55 C56 1.390(3) .
F56 C56 1.358(2) .
C61 C66 1.391(3) .
C61 C62 1.395(3) .
F62 C62 1.359(2) .
C62 C63 1.376(3) .
F63 C63 1.356(2) .
C63 C64 1.378(3) .
F64 C64 1.348(2) .
C64 C65 1.373(3) .
F65 C65 1.351(2) .
C65 C66 1.385(3) .
F66 C66 1.359(2) .
C71 C76 1.391(3) .
C71 C72 1.395(3) .
F72 C72 1.361(2) .
C72 C73 1.377(3) .
F73 C73 1.353(2) .
C73 C74 1.377(3) .
F74 C74 1.350(2) .
C74 C75 1.373(3) .
F75 C75 1.356(2) .
C75 C76 1.386(3) .
F76 C76 1.356(2) .
C1S C2S 1.531(4) .
C2S C3S 1.513(4) .
C3S C3S 1.533(5) 3_556
C1T C2T 1.3900 .
C1T C6T 1.3900 .
C2T F2T 1.2854 .
C2T C3T 1.3900 .
C3T F3T 1.3472 .
C3T C4T 1.3900 .
C4T C5T 1.3900 .
C5T C6T 1.3900 .
