#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100939.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_4100939
loop_
_publ_author_name
'Hiremath, Rupa'
'Swift, Jennifer A.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C85 H80 B F20 N3 Ti'
_chemical_formula_weight         1582.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.494(2)
_cell_angle_beta                 101.466(2)
_cell_angle_gamma                97.616(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8349(8)
_cell_length_b                   16.5869(9)
_cell_length_c                   18.4167(10)
_cell_measurement_temperature    126(2)
_cell_volume                     3793.2(4)
_diffrn_ambient_temperature      126(2)
_exptl_crystal_density_diffrn    1.385
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4100939
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.43217(4) 0.78525(3) 0.22111(2) 0.02149(11) Uani 1 1 d . . .
F73 F -0.16358(12) 1.16595(9) 0.22228(8) 0.0389(4) Uani 1 1 d . . .
F74 F -0.19198(13) 1.00411(10) 0.21845(9) 0.0515(5) Uani 1 1 d . . .
F75 F -0.05037(13) 0.92611(9) 0.30851(8) 0.0492(5) Uani 1 1 d . . .
F76 F 0.12507(13) 1.01499(9) 0.40091(8) 0.0459(4) Uani 1 1 d . . .
F77 F 0.15629(11) 1.17650(8) 0.40473(7) 0.0331(4) Uani 1 1 d . . .
F84 F 0.03379(12) 1.24601(9) 0.17090(7) 0.0394(4) Uani 1 1 d . . .
F85 F 0.20609(13) 1.24532(10) 0.11012(8) 0.0497(5) Uani 1 1 d . . .
F86 F 0.40793(13) 1.28044(10) 0.19748(8) 0.0518(5) Uani 1 1 d . . .
F87 F 0.43119(11) 1.32087(9) 0.34604(8) 0.0393(4) Uani 1 1 d . . .
F88 F 0.26355(11) 1.33421(9) 0.40497(7) 0.0320(4) Uani 1 1 d . . .
F95 F 0.02172(12) 1.40533(9) 0.20368(8) 0.0388(4) Uani 1 1 d . . .
F96 F -0.14444(13) 1.47842(9) 0.15034(8) 0.0469(4) Uani 1 1 d . . .
F97 F -0.33003(12) 1.45078(9) 0.20135(9) 0.0479(4) Uani 1 1 d . . .
F98 F -0.34742(12) 1.34164(10) 0.30452(9) 0.0497(4) Uani 1 1 d . . .
F99 F -0.18459(11) 1.26216(9) 0.35522(8) 0.0385(4) Uani 1 1 d . . .
F106 F -0.02056(12) 1.20666(9) 0.46673(7) 0.0354(4) Uani 1 1 d . . .
F107 F 0.01666(12) 1.28518(9) 0.59973(8) 0.0426(4) Uani 1 1 d . . .
F108 F 0.09618(12) 1.44831(10) 0.62228(8) 0.0460(4) Uani 1 1 d . . .
F109 F 0.14352(12) 1.52830(9) 0.50586(8) 0.0430(4) Uani 1 1 d . . .
F110 F 0.11216(11) 1.44966(9) 0.37084(8) 0.0355(4) Uani 1 1 d . . .
N2 N 0.53499(16) 0.73521(11) 0.16360(10) 0.0210(5) Uani 1 1 d . . .
N6 N 0.48674(15) 0.75611(11) 0.32010(10) 0.0206(5) Uani 1 1 d . . .
N39 N 0.28824(15) 0.77817(12) 0.16854(10) 0.0232(5) Uani 1 1 d . . .
C3 C 0.6315(2) 0.73713(14) 0.20533(13) 0.0229(6) Uani 1 1 d . . .
C4 C 0.6541(2) 0.77910(15) 0.27985(13) 0.0237(6) Uani 1 1 d . . .
C5 C 0.59610(19) 0.78696(14) 0.33438(12) 0.0227(6) Uani 1 1 d . . .
C7 C 0.50963(19) 0.71299(15) 0.08372(12) 0.0224(6) Uani 1 1 d . . .
C8 C 0.44343(19) 0.63957(15) 0.05497(13) 0.0240(6) Uani 1 1 d . . .
C9 C 0.4311(2) 0.61657(17) -0.02056(14) 0.0302(7) Uani 1 1 d . . .
C10 C 0.4787(2) 0.66716(17) -0.06592(14) 0.0323(7) Uani 1 1 d . . .
C11 C 0.5350(2) 0.74239(17) -0.03752(14) 0.0316(7) Uani 1 1 d . . .
C12 C 0.5513(2) 0.76784(15) 0.03801(13) 0.0256(6) Uani 1 1 d . . .
C13 C 0.6096(2) 0.85361(16) 0.06547(15) 0.0330(7) Uani 1 1 d . . .
C14 C 0.7075(3) 0.8776(2) 0.03101(19) 0.0479(9) Uani 1 1 d . . .
C15 C 0.5311(3) 0.9146(2) 0.0477(2) 0.0469(9) Uani 1 1 d . . .
C16 C 0.3863(2) 0.58507(16) 0.10301(14) 0.0259(6) Uani 1 1 d . . .
C17 C 0.4588(2) 0.53034(19) 0.14506(17) 0.0331(7) Uani 1 1 d . . .
C18 C 0.2828(2) 0.5342(2) 0.05920(16) 0.0351(7) Uani 1 1 d . . .
C19 C 0.7291(2) 0.70103(16) 0.18601(13) 0.0266(6) Uani 1 1 d . . .
C20 C 0.7112(2) 0.64890(19) 0.11178(15) 0.0313(7) Uani 1 1 d . . .
C21 C 0.8234(2) 0.7699(2) 0.18895(19) 0.0372(8) Uani 1 1 d . . .
C22 C 0.7634(2) 0.64589(19) 0.24813(16) 0.0325(7) Uani 1 1 d . . .
C23 C 0.6562(2) 0.84123(15) 0.40654(13) 0.0258(6) Uani 1 1 d . . .
C24 C 0.6333(3) 0.92739(18) 0.39427(17) 0.0378(8) Uani 1 1 d . . .
C25 C 0.7785(2) 0.8434(2) 0.42042(16) 0.0349(7) Uani 1 1 d . . .
C26 C 0.6236(2) 0.8155(2) 0.47879(15) 0.0324(7) Uani 1 1 d . . .
C27 C 0.4359(2) 0.71996(15) 0.37640(12) 0.0245(6) Uani 1 1 d . . .
C28 C 0.3638(2) 0.76086(16) 0.40859(13) 0.0272(6) Uani 1 1 d . . .
C29 C 0.3202(2) 0.72316(19) 0.46367(15) 0.0368(7) Uani 1 1 d . . .
C30 C 0.3461(2) 0.65004(19) 0.48729(15) 0.0390(8) Uani 1 1 d . . .
C31 C 0.4143(2) 0.60996(18) 0.45356(15) 0.0359(7) Uani 1 1 d . . .
C32 C 0.4587(2) 0.64276(16) 0.39685(13) 0.0269(6) Uani 1 1 d . . .
C33 C 0.5317(2) 0.59489(16) 0.36084(14) 0.0286(6) Uani 1 1 d . . .
C34 C 0.4857(3) 0.50447(18) 0.34356(18) 0.0362(7) Uani 1 1 d . . .
C35 C 0.6440(2) 0.6024(2) 0.40945(18) 0.0384(7) Uani 1 1 d . . .
C36 C 0.3367(2) 0.84493(16) 0.39044(14) 0.0298(7) Uani 1 1 d . . .
C37 C 0.3657(3) 0.9076(2) 0.45844(17) 0.0414(8) Uani 1 1 d . . .
C38 C 0.2173(3) 0.8414(2) 0.35564(18) 0.0402(8) Uani 1 1 d . . .
C40 C 0.3069(2) 0.86496(15) 0.17983(12) 0.0239(6) Uani 1 1 d . . .
C41 C 0.41199(19) 0.89954(15) 0.21398(12) 0.0231(6) Uani 1 1 d . . .
C42 C 0.4488(2) 0.98482(15) 0.24466(13) 0.0260(6) Uani 1 1 d . . .
C43 C 0.3939(2) 1.02590(17) 0.29052(14) 0.0310(7) Uani 1 1 d . . .
C44 C 0.4343(3) 1.10410(18) 0.32254(15) 0.0390(7) Uani 1 1 d . . .
C45 C 0.5297(3) 1.14408(19) 0.30970(17) 0.0437(8) Uani 1 1 d . . .
C46 C 0.5850(2) 1.10419(19) 0.26446(16) 0.0426(8) Uani 1 1 d . . .
C47 C 0.5456(2) 1.02531(18) 0.23263(15) 0.0341(7) Uani 1 1 d . . .
C48 C 0.19415(19) 0.72868(15) 0.12373(13) 0.0259(6) Uani 1 1 d . . .
C49 C 0.1580(2) 0.74284(16) 0.04854(13) 0.0293(6) Uani 1 1 d . . .
C50 C 0.0687(2) 0.68942(18) 0.00770(16) 0.0399(8) Uani 1 1 d . . .
C51 C 0.0191(2) 0.6260(2) 0.03878(17) 0.0452(9) Uani 1 1 d . . .
C52 C 0.0568(2) 0.61302(18) 0.11170(16) 0.0374(7) Uani 1 1 d . . .
C53 C 0.1436(2) 0.66329(15) 0.15616(13) 0.0269(6) Uani 1 1 d . . .
C54 C 0.1780(2) 0.64745(17) 0.23717(14) 0.0287(6) Uani 1 1 d . . .
C55 C 0.0835(3) 0.6438(2) 0.27671(19) 0.0400(8) Uani 1 1 d . . .
C56 C 0.2277(3) 0.5690(2) 0.24723(18) 0.0355(7) Uani 1 1 d . . .
C57 C 0.2110(2) 0.80788(17) 0.00802(14) 0.0320(7) Uani 1 1 d . . .
C58 C 0.2572(3) 0.7699(2) -0.05440(17) 0.0421(8) Uani 1 1 d . . .
C59 C 0.1337(3) 0.8653(2) -0.02411(17) 0.0376(7) Uani 1 1 d . . .
C60 C 0.2163(2) 0.91309(15) 0.16079(13) 0.0242(6) Uani 1 1 d . . .
C61 C 0.1130(2) 0.88520(17) 0.17118(14) 0.0275(6) Uani 1 1 d . . .
C62 C 0.0323(2) 0.93321(18) 0.15445(15) 0.0341(7) Uani 1 1 d . . .
C63 C 0.0532(2) 1.00848(18) 0.12764(16) 0.0375(7) Uani 1 1 d . . .
C64 C 0.1546(2) 1.03577(17) 0.11635(15) 0.0337(7) Uani 1 1 d . . .
C65 C 0.2356(2) 0.98854(17) 0.13275(14) 0.0292(6) Uani 1 1 d . . .
C67 C -0.0038(2) 1.18067(15) 0.31677(13) 0.0260(6) Uani 1 1 d . . .
C68 C -0.0900(2) 1.13195(17) 0.26971(14) 0.0297(6) Uani 1 1 d . . .
C69 C -0.1056(2) 1.04842(18) 0.26667(14) 0.0345(7) Uani 1 1 d . . .
C70 C -0.0357(2) 1.00798(17) 0.31051(15) 0.0360(7) Uani 1 1 d . . .
C71 C 0.0532(2) 1.05317(17) 0.35714(14) 0.0316(7) Uani 1 1 d . . .
C72 C 0.0666(2) 1.13616(16) 0.35800(13) 0.0281(6) Uani 1 1 d . . .
C78 C 0.1373(2) 1.29326(15) 0.29038(13) 0.0243(6) Uani 1 1 d . . .
C79 C 0.1320(2) 1.26988(16) 0.21645(14) 0.0304(7) Uani 1 1 d . . .
C80 C 0.2194(2) 1.26703(16) 0.18392(14) 0.0342(7) Uani 1 1 d . . .
C81 C 0.3209(2) 1.28527(17) 0.22754(15) 0.0357(7) Uani 1 1 d . . .
C82 C 0.3323(2) 1.30695(15) 0.30159(14) 0.0302(6) Uani 1 1 d . . .
C89 C -0.0722(2) 1.32740(16) 0.28164(13) 0.0287(6) Uani 1 1 d . . .
C90 C -0.0685(2) 1.38460(16) 0.23028(14) 0.0318(7) Uani 1 1 d . . .
C91 C -0.1533(2) 1.42484(16) 0.20186(14) 0.0347(7) Uani 1 1 d . . .
C92 C -0.2475(2) 1.41090(17) 0.22719(15) 0.0366(7) Uani 1 1 d . . .
C93 C -0.2557(2) 1.35607(17) 0.27839(15) 0.0351(7) Uani 1 1 d . . .
C94 C -0.1699(2) 1.31601(16) 0.30436(15) 0.0335(7) Uani 1 1 d . . .
C100 C 0.04664(19) 1.32347(16) 0.41109(13) 0.0265(6) Uani 1 1 d . . .
C101 C 0.0230(2) 1.28619(16) 0.47209(13) 0.0264(6) Uani 1 1 d . . .
C102 C 0.0392(2) 1.32686(17) 0.54254(14) 0.0319(7) Uani 1 1 d . . .
C103 C 0.0798(2) 1.40786(17) 0.55399(14) 0.0308(7) Uani 1 1 d . . .
C104 C 0.1038(2) 1.44840(16) 0.49560(14) 0.0305(7) Uani 1 1 d . . .
C105 C 0.0864(2) 1.40597(16) 0.42619(14) 0.0275(6) Uani 1 1 d . . .
C111 C 0.2422(2) 1.31178(15) 0.33106(13) 0.0251(6) Uani 1 1 d . . .
B66 B 0.0266(2) 1.28161(18) 0.32415(15) 0.0258(7) Uani 1 1 d . . .
H21 H -0.004(2) 1.0413(16) 0.1129(13) 0.050(9) Uiso 1 1 d . . .
H112 H 0.7290(17) 0.8016(13) 0.2960(11) 0.019(6) Uiso 1 1 d . . .
H113 H 0.3832(18) 0.5654(14) -0.0429(11) 0.029(7) Uiso 1 1 d . . .
H114 H 0.4671(18) 0.6459(14) -0.1190(12) 0.034(7) Uiso 1 1 d . . .
H115 H 0.5619(18) 0.7799(14) -0.0705(12) 0.030(7) Uiso 1 1 d . . .
H116 H 0.6310(18) 0.8599(14) 0.1243(12) 0.035(7) Uiso 1 1 d . . .
H117 H 0.681(2) 0.8832(16) -0.0251(15) 0.058(9) Uiso 1 1 d . . .
H118 H 0.749(2) 0.9350(17) 0.0559(13) 0.057(9) Uiso 1 1 d . . .
H119 H 0.761(2) 0.8375(18) 0.0381(15) 0.060(11) Uiso 1 1 d . . .
H120 H 0.504(2) 0.9102(18) -0.0030(17) 0.076(12) Uiso 1 1 d . . .
H121 H 0.577(2) 0.9770(18) 0.0644(14) 0.069(10) Uiso 1 1 d . . .
H122 H 0.470(2) 0.9060(16) 0.0712(14) 0.052(10) Uiso 1 1 d . . .
H123 H 0.3693(17) 0.6216(13) 0.1384(11) 0.019(6) Uiso 1 1 d . . .
H124 H 0.4181(19) 0.4900(14) 0.1747(12) 0.032(7) Uiso 1 1 d . . .
H125 H 0.483(2) 0.4971(15) 0.1114(13) 0.039(8) Uiso 1 1 d . . .
H126 H 0.519(2) 0.5637(15) 0.1799(13) 0.037(8) Uiso 1 1 d . . .
H127 H 0.2458(19) 0.5022(14) 0.0930(12) 0.034(7) Uiso 1 1 d . . .
H128 H 0.298(2) 0.4884(16) 0.0245(14) 0.051(9) Uiso 1 1 d . . .
H129 H 0.2337(19) 0.5689(14) 0.0253(12) 0.034(7) Uiso 1 1 d . . .
H130 H 0.6532(18) 0.6009(14) 0.1055(11) 0.025(7) Uiso 1 1 d . . .
H131 H 0.6958(19) 0.6807(14) 0.0672(13) 0.034(8) Uiso 1 1 d . . .
H132 H 0.777(2) 0.6236(14) 0.1098(12) 0.031(7) Uiso 1 1 d . . .
H133 H 0.797(2) 0.8101(15) 0.1549(13) 0.042(9) Uiso 1 1 d . . .
H134 H 0.878(2) 0.7481(14) 0.1705(12) 0.034(8) Uiso 1 1 d . . .
H135 H 0.858(2) 0.7943(16) 0.2408(15) 0.056(9) Uiso 1 1 d . . .
H136 H 0.8256(19) 0.6186(13) 0.2396(11) 0.025(7) Uiso 1 1 d . . .
H137 H 0.786(2) 0.6774(17) 0.3024(15) 0.062(9) Uiso 1 1 d . . .
H138 H 0.7065(19) 0.6028(14) 0.2494(11) 0.027(7) Uiso 1 1 d . . .
H139 H 0.6713(19) 0.9642(15) 0.4366(13) 0.034(7) Uiso 1 1 d . . .
H140 H 0.661(2) 0.9497(15) 0.3518(14) 0.046(9) Uiso 1 1 d . . .
H141 H 0.556(2) 0.9331(16) 0.3878(14) 0.056(10) Uiso 1 1 d . . .
H142 H 0.815(2) 0.8789(15) 0.4728(13) 0.045(8) Uiso 1 1 d . . .
H143 H 0.8120(19) 0.8728(14) 0.3853(12) 0.031(7) Uiso 1 1 d . . .
H144 H 0.7943(18) 0.7896(14) 0.4222(12) 0.023(7) Uiso 1 1 d . . .
H145 H 0.6679(17) 0.8562(13) 0.5205(11) 0.021(6) Uiso 1 1 d . . .
H146 H 0.642(2) 0.7608(15) 0.4931(13) 0.038(8) Uiso 1 1 d . . .
H147 H 0.553(2) 0.8213(14) 0.4775(12) 0.033(8) Uiso 1 1 d . . .
H148 H 0.2714(19) 0.7494(14) 0.4830(11) 0.027(7) Uiso 1 1 d . . .
H149 H 0.317(2) 0.6235(15) 0.5305(13) 0.051(8) Uiso 1 1 d . . .
H150 H 0.4302(19) 0.5599(14) 0.4689(12) 0.028(7) Uiso 1 1 d . . .
H151 H 0.5366(17) 0.6169(13) 0.3106(11) 0.024(6) Uiso 1 1 d . . .
H152 H 0.413(2) 0.4956(15) 0.3156(13) 0.043(8) Uiso 1 1 d . . .
H153 H 0.488(2) 0.4737(15) 0.3909(13) 0.045(8) Uiso 1 1 d . . .
H154 H 0.525(2) 0.4761(15) 0.3088(13) 0.041(8) Uiso 1 1 d . . .
H155 H 0.642(2) 0.5839(16) 0.4627(15) 0.057(9) Uiso 1 1 d . . .
H156 H 0.6821(19) 0.6634(16) 0.4173(12) 0.038(8) Uiso 1 1 d . . .
H157 H 0.694(2) 0.5682(16) 0.3892(13) 0.047(8) Uiso 1 1 d . . .
H158 H 0.378(2) 0.8674(14) 0.3521(12) 0.038(7) Uiso 1 1 d . . .
H159 H 0.358(2) 0.9680(16) 0.4432(13) 0.041(8) Uiso 1 1 d . . .
H160 H 0.325(2) 0.8916(15) 0.4948(14) 0.047(9) Uiso 1 1 d . . .
H161 H 0.442(2) 0.9149(15) 0.4893(13) 0.048(9) Uiso 1 1 d . . .
H162 H 0.204(2) 0.8962(16) 0.3414(13) 0.043(8) Uiso 1 1 d . . .
H163 H 0.1914(19) 0.8008(15) 0.3075(13) 0.044(8) Uiso 1 1 d . . .
H164 H 0.175(2) 0.8237(16) 0.3914(14) 0.049(9) Uiso 1 1 d . . .
H165 H 0.3250(19) 0.9972(14) 0.2976(11) 0.031(7) Uiso 1 1 d . . .
H166 H 0.393(2) 1.1319(15) 0.3551(13) 0.045(8) Uiso 1 1 d . . .
H167 H 0.561(2) 1.1983(15) 0.3372(13) 0.045(8) Uiso 1 1 d . . .
H168 H 0.650(2) 1.1346(16) 0.2522(14) 0.059(9) Uiso 1 1 d . . .
H169 H 0.584(2) 0.9966(15) 0.1998(12) 0.041(8) Uiso 1 1 d . . .
H170 H 0.044(2) 0.6978(16) -0.0441(14) 0.054(9) Uiso 1 1 d . . .
H171 H -0.036(2) 0.5911(15) 0.0089(13) 0.043(8) Uiso 1 1 d . . .
H172 H 0.0221(19) 0.5703(14) 0.1345(12) 0.032(7) Uiso 1 1 d . . .
H173 H 0.2350(16) 0.6940(12) 0.2609(10) 0.011(6) Uiso 1 1 d . . .
H174 H 0.112(2) 0.6442(16) 0.3304(14) 0.053(9) Uiso 1 1 d . . .
H175 H 0.0271(19) 0.5929(15) 0.2559(12) 0.033(7) Uiso 1 1 d . . .
H176 H 0.050(2) 0.6958(17) 0.2721(14) 0.055(9) Uiso 1 1 d . . .
H177 H 0.174(2) 0.5264(18) 0.2210(15) 0.067(11) Uiso 1 1 d . . .
H178 H 0.245(2) 0.5634(15) 0.3017(15) 0.052(9) Uiso 1 1 d . . .
H179 H 0.298(2) 0.5735(15) 0.2310(12) 0.043(8) Uiso 1 1 d . . .
H180 H 0.2707(17) 0.8419(12) 0.0431(10) 0.014(6) Uiso 1 1 d . . .
H181 H 0.310(2) 0.7307(16) -0.0336(13) 0.046(8) Uiso 1 1 d . . .
H182 H 0.200(2) 0.7365(15) -0.0949(13) 0.040(8) Uiso 1 1 d . . .
H183 H 0.293(2) 0.8123(17) -0.0830(14) 0.060(10) Uiso 1 1 d . . .
H184 H 0.074(2) 0.8343(16) -0.0668(14) 0.057(9) Uiso 1 1 d . . .
H185 H 0.099(2) 0.8922(16) 0.0162(14) 0.052(9) Uiso 1 1 d . . .
H186 H 0.171(2) 0.9103(16) -0.0453(13) 0.045(9) Uiso 1 1 d . . .
H187 H 0.0990(18) 0.8297(14) 0.1911(12) 0.036(7) Uiso 1 1 d . . .
H188 H -0.0451(19) 0.9132(14) 0.1630(12) 0.035(7) Uiso 1 1 d . . .
H189 H 0.1674(18) 1.0895(14) 0.0976(12) 0.027(7) Uiso 1 1 d . . .
H190 H 0.3073(19) 1.0087(14) 0.1251(12) 0.034(7) Uiso 1 1 d . . .
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 N39 1.8924(19) . ?
Ti1 N6 1.9333(18) . ?
Ti1 C41 1.956(2) . ?
Ti1 N2 2.0716(19) . ?
Ti1 C40 2.260(3) . ?
Ti1 C5 2.648(2) . ?
F73 C68 1.359(3) . ?
F74 C69 1.368(3) . ?
F75 C70 1.343(3) . ?
F76 C71 1.350(3) . ?
F77 C72 1.359(3) . ?
F84 C79 1.362(3) . ?
F85 C80 1.356(3) . ?
F86 C81 1.350(3) . ?
F87 C82 1.349(3) . ?
F88 C111 1.352(2) . ?
F95 C90 1.357(3) . ?
F96 C91 1.350(3) . ?
F97 C92 1.345(3) . ?
F98 C93 1.357(3) . ?
F99 C94 1.356(3) . ?
F106 C101 1.352(3) . ?
F107 C102 1.352(3) . ?
F108 C103 1.353(3) . ?
F109 C104 1.343(3) . ?
F110 C105 1.354(3) . ?
N2 C3 1.317(3) . ?
N2 C7 1.455(3) . ?
N6 C5 1.396(3) . ?
N6 C27 1.450(3) . ?
N39 C40 1.423(3) . ?
N39 C48 1.439(3) . ?
C3 C4 1.457(3) . ?
C3 C19 1.550(3) . ?
C4 C5 1.374(3) . ?
C4 H112 0.96(2) . ?
C5 C23 1.560(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.392(3) . ?
C8 C16 1.522(3) . ?
C9 C10 1.388(3) . ?
C9 H113 0.99(2) . ?
C10 C11 1.372(3) . ?
C10 H114 0.99(2) . ?
C11 C12 1.395(3) . ?
C11 H115 0.97(2) . ?
C12 C13 1.523(3) . ?
C13 C15 1.524(4) . ?
C13 C14 1.535(4) . ?
C13 H116 1.06(2) . ?
C14 H117 1.03(3) . ?
C14 H118 1.06(3) . ?
C14 H119 1.01(3) . ?
C15 H120 0.92(3) . ?
C15 H121 1.12(3) . ?
C15 H122 0.97(3) . ?
C16 C17 1.520(4) . ?
C16 C18 1.524(4) . ?
C16 H123 0.94(2) . ?
C17 H124 1.04(2) . ?
C17 H125 0.93(2) . ?
C17 H126 0.98(2) . ?
C18 H127 0.99(2) . ?
C18 H128 1.02(3) . ?
C18 H129 1.05(2) . ?
C19 C20 1.532(3) . ?
C19 C22 1.541(4) . ?
C19 C21 1.541(4) . ?
C20 H130 1.00(2) . ?
C20 H131 1.00(2) . ?
C20 H132 0.99(2) . ?
C21 H133 0.99(3) . ?
C21 H134 0.95(2) . ?
C21 H135 1.00(3) . ?
C22 H136 1.00(2) . ?
C22 H137 1.07(3) . ?
C22 H138 0.96(2) . ?
C23 C24 1.518(4) . ?
C23 C25 1.535(4) . ?
C23 C26 1.540(3) . ?
C24 H139 0.96(2) . ?
C24 H140 0.99(2) . ?
C24 H141 0.99(3) . ?
C25 H142 1.08(2) . ?
C25 H143 0.97(2) . ?
C25 H144 0.94(2) . ?
C26 H145 1.01(2) . ?
C26 H146 1.01(3) . ?
C26 H147 0.91(2) . ?
C27 C32 1.408(3) . ?
C27 C28 1.415(3) . ?
C28 C29 1.394(3) . ?
C28 C36 1.522(4) . ?
C29 C30 1.373(4) . ?
C29 H148 0.92(2) . ?
C30 C31 1.383(4) . ?
C30 H149 1.04(2) . ?
C31 C32 1.391(3) . ?
C31 H150 0.93(2) . ?
C32 C33 1.526(3) . ?
C33 C35 1.523(4) . ?
C33 C34 1.527(4) . ?
C33 H151 1.03(2) . ?
C34 H152 0.97(3) . ?
C34 H153 1.04(2) . ?
C34 H154 1.02(2) . ?
C35 H155 1.05(3) . ?
C35 H156 1.05(2) . ?
C35 H157 1.02(3) . ?
C36 C37 1.530(4) . ?
C36 C38 1.531(4) . ?
C36 H158 1.02(2) . ?
C37 H159 1.07(3) . ?
C37 H160 0.96(3) . ?
C37 H161 1.02(3) . ?
C38 H162 0.99(3) . ?
C38 H163 1.05(2) . ?
C38 H164 0.97(3) . ?
C40 C41 1.399(3) . ?
C40 C60 1.494(3) . ?
C41 C42 1.471(3) . ?
C42 C47 1.397(3) . ?
C42 C43 1.403(3) . ?
C43 C44 1.381(4) . ?
C43 H165 0.98(2) . ?
C44 C45 1.383(4) . ?
C44 H166 1.00(2) . ?
C45 C46 1.389(4) . ?
C45 H167 1.00(2) . ?
C46 C47 1.387(4) . ?
C46 H168 0.99(3) . ?
C47 H169 0.99(2) . ?
C48 C53 1.414(3) . ?
C48 C49 1.415(3) . ?
C49 C50 1.404(3) . ?
C49 C57 1.513(4) . ?
C50 C51 1.372(4) . ?
C50 H170 0.97(2) . ?
C51 C52 1.374(4) . ?
C51 H171 0.91(2) . ?
C52 C53 1.384(3) . ?
C52 H172 0.95(2) . ?
C53 C54 1.519(3) . ?
C54 C56 1.529(4) . ?
C54 C55 1.531(4) . ?
C54 H173 1.002(19) . ?
C55 H174 0.98(2) . ?
C55 H175 1.04(2) . ?
C55 H176 1.02(3) . ?
C56 H177 0.95(3) . ?
C56 H178 1.00(3) . ?
C56 H179 1.00(3) . ?
C57 C59 1.526(4) . ?
C57 C58 1.533(4) . ?
C57 H180 0.983(19) . ?
C58 H181 1.03(3) . ?
C58 H182 1.02(2) . ?
C58 H183 1.02(3) . ?
C59 H184 1.04(3) . ?
C59 H185 1.05(3) . ?
C59 H186 0.98(3) . ?
C60 C65 1.394(3) . ?
C60 C61 1.399(3) . ?
C61 C62 1.387(4) . ?
C61 H187 1.02(2) . ?
C62 C63 1.383(4) . ?
C62 H188 1.05(2) . ?
C63 C64 1.380(4) . ?
C63 H21 0.98(3) . ?
C64 C65 1.381(4) . ?
C64 H189 0.98(2) . ?
C65 H190 0.98(2) . ?
C67 C72 1.382(3) . ?
C67 C68 1.387(3) . ?
C67 B66 1.659(4) . ?
C68 C69 1.369(4) . ?
C69 C70 1.358(4) . ?
C70 C71 1.381(4) . ?
C71 C72 1.363(3) . ?
C78 C79 1.379(3) . ?
C78 C111 1.389(3) . ?
C78 B66 1.655(4) . ?
C79 C80 1.378(3) . ?
C80 C81 1.373(4) . ?
C81 C82 1.363(3) . ?
C82 C111 1.381(3) . ?
C89 C90 1.383(3) . ?
C89 C94 1.392(3) . ?
C89 B66 1.653(4) . ?
C90 C91 1.383(4) . ?
C91 C92 1.377(4) . ?
C92 C93 1.359(4) . ?
C93 C94 1.380(4) . ?
C100 C101 1.381(3) . ?
C100 C105 1.387(3) . ?
C100 B66 1.663(3) . ?
C101 C102 1.390(3) . ?
C102 C103 1.363(3) . ?
C103 C104 1.367(3) . ?
C104 C105 1.384(3) . ?
