#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100418.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_7100418
loop_
_publ_author_name
'Daniel Mindiola'
'Brad C. Bailey'
'Falguni Basuli'
'Doug Brown'
'Rodney L. Clark'
'John C. Huffman'
_publ_section_title
;
Latent low-coordinate titanium imides supported by a
sterically encumbering beta-diketiminate ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500350d
_journal_year                    2005
_chemical_formula_structural
;
0.55[Ti(C35H53N2)(C12H17N)(Et2O)]+
0.45[Ti(C35H53N2)(C12H17N)(thf)]+[B(C6F5)4]-;C6H5F
;
_chemical_formula_sum            'C81 H84.11 B F21 N3 O Ti'
_chemical_formula_weight         1573.33
_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                98.775(2)
_cell_angle_beta                 104.464(2)
_cell_angle_gamma                93.096(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5063(9)
_cell_length_b                   15.1201(10)
_cell_length_c                   18.9733(12)
_cell_measurement_temperature    131(2)
_cell_volume                     3690.7(4)
_diffrn_ambient_temperature      131(2)
_exptl_crystal_density_diffrn    1.416
_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               7100418
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 0.89002(2) 0.805491(18) 0.673309(15) 0.01722(7) Uani 1 1 d . . .
N2 N 0.94318(10) 0.81483(8) 0.78046(7) 0.0189(3) Uani 1 1 d . A .
C3 C 0.85983(12) 0.81486(10) 0.80962(8) 0.0186(3) Uani 1 1 d . A .
C4 C 0.76837(12) 0.76463(11) 0.76942(9) 0.0199(3) Uani 1 1 d . . .
C5 C 0.74139(11) 0.69229(10) 0.70646(8) 0.0192(3) Uani 1 1 d . A .
N6 N 0.79040(9) 0.69068(8) 0.65409(7) 0.0180(3) Uani 1 1 d . A .
C7 C 1.04722(12) 0.83349(10) 0.82657(8) 0.0192(3) Uani 1 1 d . . .
C8 C 1.09198(13) 0.76439(11) 0.86197(9) 0.0231(4) Uani 1 1 d . A .
C9 C 1.18902(14) 0.78511(12) 0.91064(9) 0.0278(4) Uani 1 1 d . . .
C10 C 1.24112(14) 0.86942(13) 0.92276(10) 0.0300(4) Uani 1 1 d . A .
C11 C 1.19916(13) 0.93387(12) 0.88327(10) 0.0268(4) Uani 1 1 d . . .
C12 C 1.10191(12) 0.91767(11) 0.83369(9) 0.0213(3) Uani 1 1 d . A .
C13 C 1.06166(14) 0.99097(11) 0.79083(9) 0.0244(4) Uani 1 1 d . . .
C14 C 1.07035(16) 1.08285(12) 0.84028(11) 0.0309(4) Uani 1 1 d . A .
C15 C 1.11831(17) 1.00037(13) 0.73123(11) 0.0317(4) Uani 1 1 d . A .
C16 C 1.03831(15) 0.66959(11) 0.84821(10) 0.0288(4) Uani 1 1 d . . .
C17 C 1.1137(2) 0.59762(14) 0.85260(15) 0.0482(6) Uani 1 1 d . A .
C18 C 0.97282(16) 0.65619(14) 0.90088(12) 0.0345(4) Uani 1 1 d . A .
C19 C 0.85661(13) 0.87574(11) 0.88380(9) 0.0246(4) Uani 1 1 d . . .
C20 C 0.77039(16) 0.84092(15) 0.91543(11) 0.0360(5) Uani 1 1 d . A .
C21 C 0.95502(15) 0.88698(14) 0.94709(10) 0.0307(4) Uani 1 1 d . A .
C22 C 0.83389(16) 0.96916(13) 0.86539(12) 0.0330(4) Uani 1 1 d . A .
C23 C 0.65528(12) 0.62270(11) 0.71201(9) 0.0243(4) Uani 1 1 d . . .
C24 C 0.69431(16) 0.59080(13) 0.78666(10) 0.0311(4) Uani 1 1 d . A .
C25 C 0.62706(15) 0.53711(12) 0.65300(10) 0.0280(4) Uani 1 1 d . A .
C26 C 0.55565(14) 0.66816(14) 0.71214(12) 0.0314(4) Uani 1 1 d . A .
C27 C 0.76373(12) 0.62582(10) 0.58569(8) 0.0193(3) Uani 1 1 d . . .
C28 C 0.82779(12) 0.55738(10) 0.57661(9) 0.0213(3) Uani 1 1 d . A .
C29 C 0.79865(13) 0.49454(11) 0.51150(9) 0.0249(4) Uani 1 1 d . . .
C30 C 0.71253(13) 0.50144(11) 0.45603(10) 0.0264(4) Uani 1 1 d . A .
C31 C 0.65342(13) 0.57213(11) 0.46451(9) 0.0248(4) Uani 1 1 d . . .
C32 C 0.67682(12) 0.63580(11) 0.52930(9) 0.0211(3) Uani 1 1 d . A .
C33 C 0.60742(12) 0.71114(11) 0.53502(9) 0.0234(4) Uani 1 1 d . . .
C34 C 0.63182(16) 0.78371(14) 0.49253(12) 0.0333(4) Uani 1 1 d . A .
C35 C 0.49252(14) 0.67799(14) 0.50681(12) 0.0317(4) Uani 1 1 d . A .
C36 C 0.92447(13) 0.54754(11) 0.63534(9) 0.0250(4) Uani 1 1 d . . .
C37 C 0.90694(18) 0.47335(16) 0.67840(13) 0.0391(5) Uani 1 1 d . A .
C38 C 1.01413(14) 0.52920(14) 0.60166(11) 0.0306(4) Uani 1 1 d . A .
N39 N 0.98650(10) 0.78820(8) 0.63011(7) 0.0188(3) Uani 1 1 d . A .
C40 C 1.05771(12) 0.77565(10) 0.58748(9) 0.0190(3) Uani 1 1 d . . .
C41 C 1.16271(12) 0.76765(10) 0.62011(9) 0.0221(3) Uani 1 1 d . A .
C42 C 1.22839(14) 0.75232(11) 0.57434(10) 0.0268(4) Uani 1 1 d . . .
C43 C 1.19455(14) 0.74495(12) 0.49841(10) 0.0283(4) Uani 1 1 d . A .
C44 C 1.09272(14) 0.75478(11) 0.46708(10) 0.0258(4) Uani 1 1 d . . .
C45 C 1.02338(12) 0.77088(10) 0.50970(9) 0.0209(3) Uani 1 1 d . A .
C46 C 0.91331(13) 0.78174(11) 0.47077(9) 0.0235(4) Uani 1 1 d . . .
C47 C 0.90753(17) 0.85493(14) 0.42261(12) 0.0357(5) Uani 1 1 d . A .
C48 C 0.85843(15) 0.69333(13) 0.42459(11) 0.0301(4) Uani 1 1 d . A .
C49 C 1.20770(13) 0.77493(12) 0.70277(9) 0.0253(4) Uani 1 1 d . . .
C50 C 1.30342(15) 0.84274(14) 0.73181(11) 0.0328(4) Uani 1 1 d . A .
C51 C 1.2371(2) 0.68471(14) 0.72324(12) 0.0419(5) Uani 1 1 d . A .
O52 O 0.8387(9) 0.9266(7) 0.6408(8) 0.0183(12) Uani 0.553(5) 1 d P A 1
C53 C 0.8932(5) 0.9837(4) 0.6037(4) 0.0217(12) Uani 0.553(5) 1 d P A 1
C54 C 0.8239(3) 1.0065(2) 0.5352(2) 0.0296(10) Uani 0.553(5) 1 d P A 1
C55 C 0.7325(13) 0.9455(10) 0.6614(12) 0.031(3) Uani 0.553(5) 1 d P A 1
C56 C 0.7687(4) 1.0554(3) 0.6987(3) 0.0354(12) Uani 0.553(5) 1 d P A 1
B57 B 0.49158(14) 0.79332(12) 0.18009(10) 0.0219(4) Uani 1 1 d . . .
C58 C 0.37569(12) 0.76273(11) 0.18833(9) 0.0240(4) Uani 1 1 d . . .
C59 C 0.28238(13) 0.76783(12) 0.13883(9) 0.0273(4) Uani 1 1 d . . .
C60 C 0.18765(13) 0.74995(13) 0.15189(10) 0.0327(4) Uani 1 1 d . . .
C61 C 0.18228(14) 0.72567(13) 0.21775(11) 0.0362(5) Uani 1 1 d . . .
C62 C 0.27224(14) 0.72049(13) 0.26955(10) 0.0343(4) Uani 1 1 d . . .
C63 C 0.36475(13) 0.73893(12) 0.25431(9) 0.0280(4) Uani 1 1 d . . .
F64 F 0.27873(7) 0.79316(7) 0.07309(5) 0.0343(2) Uani 1 1 d . . .
F65 F 0.10035(8) 0.75704(8) 0.10070(6) 0.0442(3) Uani 1 1 d . . .
F66 F 0.09081(8) 0.70989(9) 0.23195(7) 0.0522(3) Uani 1 1 d . . .
F67 F 0.26917(9) 0.69952(9) 0.33566(6) 0.0484(3) Uani 1 1 d . . .
F68 F 0.44958(7) 0.73459(7) 0.30923(5) 0.0344(2) Uani 1 1 d . . .
C69 C 0.49485(12) 0.80359(11) 0.09523(9) 0.0218(3) Uani 1 1 d . . .
C70 C 0.54091(12) 0.87527(11) 0.07318(9) 0.0223(3) Uani 1 1 d . . .
C71 C 0.54488(12) 0.87732(11) 0.00157(10) 0.0255(4) Uani 1 1 d . . .
C72 C 0.50259(13) 0.80509(13) -0.05317(9) 0.0277(4) Uani 1 1 d . . .
C73 C 0.45734(13) 0.73113(12) -0.03471(9) 0.0275(4) Uani 1 1 d . . .
C74 C 0.45579(12) 0.73206(11) 0.03754(9) 0.0251(4) Uani 1 1 d . . .
F75 F 0.58620(7) 0.94941(6) 0.12296(5) 0.0269(2) Uani 1 1 d . . .
F76 F 0.58955(7) 0.95019(7) -0.01552(5) 0.0330(2) Uani 1 1 d . . .
F77 F 0.50499(8) 0.80632(8) -0.12335(5) 0.0390(3) Uani 1 1 d . . .
F78 F 0.41607(8) 0.65934(7) -0.08733(5) 0.0380(3) Uani 1 1 d . . .
F79 F 0.41120(8) 0.65664(6) 0.05198(5) 0.0336(2) Uani 1 1 d . . .
C80 C 0.57518(12) 0.72004(11) 0.20172(9) 0.0224(3) Uani 1 1 d . . .
C81 C 0.67935(13) 0.74484(11) 0.21180(9) 0.0231(4) Uani 1 1 d . . .
C82 C 0.75618(13) 0.68986(12) 0.22931(9) 0.0262(4) Uani 1 1 d . . .
C83 C 0.73148(14) 0.60304(12) 0.23639(9) 0.0302(4) Uani 1 1 d . . .
C84 C 0.63014(15) 0.57330(11) 0.22507(10) 0.0315(4) Uani 1 1 d . . .
C85 C 0.55541(13) 0.63078(11) 0.20765(9) 0.0268(4) Uani 1 1 d . . .
F86 F 0.70891(7) 0.82960(6) 0.20515(5) 0.0289(2) Uani 1 1 d . . .
F87 F 0.85560(7) 0.72054(7) 0.24043(5) 0.0344(2) Uani 1 1 d . . .
F88 F 0.80531(9) 0.54835(7) 0.25475(6) 0.0433(3) Uani 1 1 d . . .
F89 F 0.60411(9) 0.48828(7) 0.23164(7) 0.0469(3) Uani 1 1 d . . .
F90 F 0.45758(8) 0.59469(6) 0.19677(6) 0.0355(3) Uani 1 1 d . . .
C91 C 0.51811(12) 0.88977(11) 0.23884(9) 0.0242(4) Uani 1 1 d . . .
C92 C 0.57870(14) 0.90429(12) 0.31084(10) 0.0292(4) Uani 1 1 d . . .
C93 C 0.58357(16) 0.98187(13) 0.36138(10) 0.0392(5) Uani 1 1 d . . .
C94 C 0.52794(17) 1.05077(13) 0.34038(12) 0.0419(5) Uani 1 1 d . . .
C95 C 0.46880(14) 1.04150(12) 0.26907(12) 0.0368(5) Uani 1 1 d . . .
C96 C 0.46333(13) 0.96248(12) 0.22108(10) 0.0287(4) Uani 1 1 d . . .
F97 F 0.63755(8) 0.84074(7) 0.33710(5) 0.0348(2) Uani 1 1 d . . .
F98 F 0.64212(11) 0.98962(8) 0.43117(6) 0.0609(4) Uani 1 1 d . . .
F99 F 0.53126(10) 1.12680(8) 0.38875(7) 0.0604(4) Uani 1 1 d . . .
F100 F 0.41543(9) 1.11013(7) 0.24734(7) 0.0518(3) Uani 1 1 d . . .
F101 F 0.39882(8) 0.95671(7) 0.15336(6) 0.0354(2) Uani 1 1 d . . .
F102 F 0.87032(11) 0.45488(9) 0.96108(8) 0.0662(4) Uani 1 1 d . . .
C103 C 0.82276(15) 0.52481(12) 0.98733(11) 0.0356(4) Uani 1 1 d . . .
C104 C 0.88129(15) 0.59323(14) 1.03960(11) 0.0377(5) Uani 1 1 d . . .
C105 C 0.83119(18) 0.66478(15) 1.06326(11) 0.0430(5) Uani 1 1 d . . .
C106 C 0.7270(2) 0.66582(17) 1.03599(13) 0.0502(6) Uani 1 1 d . . .
C107 C 0.67137(18) 0.59539(17) 0.98458(13) 0.0501(6) Uani 1 1 d . . .
C108 C 0.71937(17) 0.52323(15) 0.95897(12) 0.0416(5) Uani 1 1 d . . .
H109 H 0.7150(12) 0.7699(10) 0.7904(9) 0.017(4) Uiso 1 1 d . . .
H110 H 1.2212(13) 0.7408(11) 0.9378(9) 0.024(5) Uiso 1 1 d . . .
H111 H 1.3065(14) 0.8834(12) 0.9568(10) 0.033(5) Uiso 1 1 d . . .
H112 H 1.2351(12) 0.9897(11) 0.8898(9) 0.019(4) Uiso 1 1 d . . .
H113 H 0.9882(13) 0.9750(10) 0.7668(9) 0.018(4) Uiso 1 1 d . . .
H114 H 1.0407(12) 1.0815(11) 0.8831(9) 0.022(4) Uiso 1 1 d . . .
H115 H 1.0339(15) 1.1262(13) 0.8104(10) 0.040(5) Uiso 1 1 d . . .
H116 H 1.1425(15) 1.1065(13) 0.8615(10) 0.039(5) Uiso 1 1 d . . .
H117 H 1.1937(16) 1.0146(13) 0.7550(10) 0.041(6) Uiso 1 1 d . . .
H118 H 1.0919(14) 1.0496(13) 0.7069(10) 0.036(5) Uiso 1 1 d . . .
H119 H 1.1082(12) 0.9461(12) 0.6938(9) 0.023(4) Uiso 1 1 d . . .
H120 H 0.9926(13) 0.6599(12) 0.7982(10) 0.030(5) Uiso 1 1 d . . .
H21 H 1.158(2) 0.6022(17) 0.8192(14) 0.079(8) Uiso 1 1 d . . .
H122 H 1.0741(15) 0.5362(14) 0.8380(11) 0.045(6) Uiso 1 1 d . . .
H123 H 1.1583(18) 0.6010(16) 0.9042(14) 0.070(8) Uiso 1 1 d . . .
H124 H 1.0177(14) 0.6711(12) 0.9518(11) 0.034(5) Uiso 1 1 d . . .
H125 H 0.9454(14) 0.5929(14) 0.8915(10) 0.041(5) Uiso 1 1 d . . .
H126 H 0.9146(14) 0.6936(12) 0.8955(9) 0.029(5) Uiso 1 1 d . . .
H127 H 0.7765(14) 0.8775(13) 0.9622(11) 0.038(5) Uiso 1 1 d . . .
H128 H 0.7788(14) 0.7775(14) 0.9244(10) 0.037(5) Uiso 1 1 d . . .
H129 H 0.7024(15) 0.8470(12) 0.8852(10) 0.035(5) Uiso 1 1 d . . .
H130 H 1.0119(14) 0.9182(12) 0.9361(10) 0.035(5) Uiso 1 1 d . . .
H131 H 0.9414(14) 0.9238(12) 0.9896(11) 0.036(5) Uiso 1 1 d . . .
H132 H 0.9735(14) 0.8295(14) 0.9611(10) 0.039(6) Uiso 1 1 d . . .
H133 H 0.8300(14) 1.0099(13) 0.9071(11) 0.040(5) Uiso 1 1 d . . .
H134 H 0.8848(15) 0.9955(12) 0.8443(10) 0.036(5) Uiso 1 1 d . . .
H135 H 0.7661(15) 0.9660(12) 0.8286(10) 0.033(5) Uiso 1 1 d . . .
H136 H 0.7577(16) 0.5609(13) 0.7893(11) 0.044(6) Uiso 1 1 d . . .
H137 H 0.7078(14) 0.6403(13) 0.8298(10) 0.036(5) Uiso 1 1 d . . .
H138 H 0.6440(14) 0.5438(13) 0.7922(10) 0.035(5) Uiso 1 1 d . . .
H139 H 0.5805(14) 0.4994(13) 0.6704(10) 0.038(5) Uiso 1 1 d . . .
H140 H 0.6855(14) 0.5057(12) 0.6468(9) 0.028(5) Uiso 1 1 d . . .
H142 H 0.5046(14) 0.6209(13) 0.7132(10) 0.037(5) Uiso 1 1 d . . .
H143 H 0.5303(14) 0.6952(13) 0.6673(11) 0.035(5) Uiso 1 1 d . . .
H144 H 0.5657(14) 0.7166(13) 0.7570(10) 0.035(5) Uiso 1 1 d . . .
H145 H 0.8385(12) 0.4475(11) 0.5056(9) 0.020(4) Uiso 1 1 d . . .
H146 H 0.6961(13) 0.4590(12) 0.4112(10) 0.028(5) Uiso 1 1 d . . .
H147 H 0.5934(14) 0.5791(11) 0.4264(10) 0.028(5) Uiso 1 1 d . . .
H148 H 0.6198(11) 0.7398(10) 0.5856(9) 0.013(4) Uiso 1 1 d . . .
H149 H 0.7085(15) 0.8084(12) 0.5126(10) 0.035(5) Uiso 1 1 d . . .
H150 H 0.5876(16) 0.8349(14) 0.4970(11) 0.048(6) Uiso 1 1 d . . .
H151 H 0.6203(15) 0.7619(13) 0.4427(12) 0.042(6) Uiso 1 1 d . . .
H152 H 0.4522(16) 0.7308(15) 0.5193(11) 0.054(6) Uiso 1 1 d . . .
H153 H 0.4740(15) 0.6285(14) 0.5299(11) 0.041(6) Uiso 1 1 d . . .
H154 H 0.4689(15) 0.6592(13) 0.4526(12) 0.043(6) Uiso 1 1 d . . .
H155 H 0.9438(13) 0.6021(12) 0.6698(9) 0.028(5) Uiso 1 1 d . . .
H156 H 0.8603(18) 0.4876(15) 0.7037(12) 0.058(7) Uiso 1 1 d . . .
H157 H 0.8803(16) 0.4168(16) 0.6450(12) 0.055(7) Uiso 1 1 d . . .
H158 H 0.9693(17) 0.4638(14) 0.7145(12) 0.049(6) Uiso 1 1 d . . .
H159 H 1.0266(14) 0.5774(13) 0.5764(10) 0.038(5) Uiso 1 1 d . . .
H160 H 1.0003(16) 0.4716(15) 0.5675(12) 0.052(6) Uiso 1 1 d . . .
H161 H 1.0764(15) 0.5224(12) 0.6392(11) 0.038(5) Uiso 1 1 d . . .
H162 H 1.3020(14) 0.7455(12) 0.5973(10) 0.032(5) Uiso 1 1 d . . .
H163 H 1.2399(14) 0.7340(12) 0.4678(10) 0.037(5) Uiso 1 1 d . . .
H164 H 1.0687(13) 0.7507(11) 0.4172(10) 0.023(4) Uiso 1 1 d . . .
H165 H 0.8811(12) 0.8012(11) 0.5099(9) 0.021(4) Uiso 1 1 d . . .
H166 H 0.8360(17) 0.8633(13) 0.4017(11) 0.047(6) Uiso 1 1 d . . .
H167 H 0.9414(15) 0.8375(13) 0.3826(11) 0.043(6) Uiso 1 1 d . . .
H168 H 0.9434(16) 0.9114(15) 0.4517(11) 0.047(6) Uiso 1 1 d . . .
H169 H 0.8907(13) 0.6726(12) 0.3875(10) 0.028(5) Uiso 1 1 d . . .
H170 H 0.7872(15) 0.7026(12) 0.3982(10) 0.033(5) Uiso 1 1 d . . .
H171 H 0.8584(13) 0.6453(12) 0.4556(10) 0.031(5) Uiso 1 1 d . . .
H172 H 1.1585(14) 0.7962(12) 0.7281(10) 0.029(5) Uiso 1 1 d . . .
H173 H 1.3243(13) 0.8546(12) 0.7864(10) 0.031(5) Uiso 1 1 d . . .
H174 H 1.2901(15) 0.9012(14) 0.7132(11) 0.047(6) Uiso 1 1 d . . .
H175 H 1.3661(16) 0.8172(13) 0.7163(11) 0.047(6) Uiso 1 1 d . . .
H176 H 1.2819(16) 0.6587(14) 0.6940(12) 0.049(6) Uiso 1 1 d . . .
H177 H 1.1779(19) 0.6407(17) 0.7112(13) 0.069(8) Uiso 1 1 d . . .
H178 H 1.2675(15) 0.6891(13) 0.7755(11) 0.040(5) Uiso 1 1 d . . .
H179 H 0.924(3) 1.034(2) 0.6423(19) 0.028(9) Uiso 0.553(5) 1 d P A 1
H180 H 0.951(3) 0.947(3) 0.590(2) 0.041(15) Uiso 0.553(5) 1 d P A 1
H181 H 0.863(3) 1.042(2) 0.5118(19) 0.039(10) Uiso 0.553(5) 1 d P A 1
H182 H 0.789(3) 0.950(3) 0.498(2) 0.050(12) Uiso 0.553(5) 1 d P A 1
H183 H 0.773(3) 1.048(3) 0.549(2) 0.035(10) Uiso 0.553(5) 1 d P A 1
H184 H 0.692(3) 0.948(2) 0.6134(19) 0.022(9) Uiso 0.553(5) 1 d P A 1
H185 H 0.726(3) 0.911(2) 0.695(2) 0.014(9) Uiso 0.553(5) 1 d P A 1
H186 H 0.781(3) 1.089(3) 0.671(3) 0.042(12) Uiso 0.553(5) 1 d P A 1
H187 H 0.824(3) 1.063(3) 0.738(2) 0.061(15) Uiso 0.553(5) 1 d P A 1
H188 H 0.720(3) 1.071(2) 0.711(2) 0.035(11) Uiso 0.553(5) 1 d P A 1
H189 H 0.5902(13) 0.5481(11) 0.6021(10) 0.028(5) Uiso 1 1 d . . .
H190 H 0.9746(10) 0.5890(9) 1.0697(7) 0.004(3) Uiso 1 1 d . . .
H191 H 0.8705(15) 0.7106(14) 1.0992(11) 0.040(6) Uiso 1 1 d . . .
H192 H 0.6930(17) 0.7171(16) 1.0530(12) 0.060(7) Uiso 1 1 d . . .
H193 H 0.5993(18) 0.5925(15) 0.9666(12) 0.061(7) Uiso 1 1 d . . .
H194 H 0.6836(16) 0.4710(15) 0.9231(12) 0.055(6) Uiso 1 1 d . . .
H1A H 0.816(3) 0.952(3) 0.543(3) 0.007(9) Uiso 0.447(5) 1 d P A 2
H2A H 0.931(4) 0.974(4) 0.608(3) 0.004(18) Uiso 0.447(5) 1 d P A 2
H3A H 0.815(4) 1.098(4) 0.592(3) 0.053(16) Uiso 0.447(5) 1 d P A 2
H4A H 0.866(4) 1.097(4) 0.668(3) 0.059(17) Uiso 0.447(5) 1 d P A 2
H5A H 0.682(4) 1.075(3) 0.662(3) 0.041(13) Uiso 0.447(5) 1 d P A 2
H6A H 0.638(6) 1.024(5) 0.572(4) 0.12(3) Uiso 0.447(5) 1 d P A 2
H7A H 0.746(4) 0.953(4) 0.702(3) 0.032(18) Uiso 0.447(5) 1 d P A 2
H8A H 0.675(5) 0.893(5) 0.635(4) 0.09(2) Uiso 0.447(5) 1 d P A 2
O52A O 0.8202(12) 0.9080(9) 0.6367(11) 0.0239(19) Uani 0.447(5) 1 d P A 2
C53A C 0.8521(6) 0.9750(7) 0.5939(5) 0.0270(17) Uani 0.447(5) 1 d P A 2
C54A C 0.8193(4) 1.0630(3) 0.6246(4) 0.0456(17) Uani 0.447(5) 1 d P A 2
C55A C 0.7145(6) 1.0321(4) 0.6341(5) 0.067(3) Uani 0.447(5) 1 d P A 2
C56A C 0.7485(17) 0.9622(14) 0.6565(15) 0.031(3) Uani 0.447(5) 1 d P A 2
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 1.7156(13) . ?
Ti1 N2 1.9598(13) . ?
Ti1 O52A 1.983(18) . ?
Ti1 N6 2.0656(13) . ?
Ti1 O52 2.117(12) . ?
Ti1 C3 2.7012(15) . ?
N2 C3 1.3728(19) . ?
N2 C7 1.4448(19) . ?
C3 C4 1.391(2) . ?
C3 C19 1.572(2) . ?
C4 C5 1.448(2) . ?
C4 H109 0.909(16) . ?
C5 N6 1.3225(19) . ?
C5 C23 1.560(2) . ?
N6 C27 1.4545(19) . ?
C7 C12 1.407(2) . ?
C7 C8 1.410(2) . ?
C8 C9 1.390(2) . ?
C8 C16 1.526(2) . ?
C9 C10 1.381(3) . ?
C9 H110 0.964(17) . ?
C10 C11 1.379(3) . ?
C10 H111 0.945(19) . ?
C11 C12 1.396(2) . ?
C11 H112 0.926(17) . ?
C12 C13 1.518(2) . ?
C13 C14 1.534(2) . ?
C13 C15 1.534(2) . ?
C13 H113 0.982(16) . ?
C14 H114 0.993(17) . ?
C14 H115 1.00(2) . ?
C14 H116 0.98(2) . ?
C15 H117 1.00(2) . ?
C15 H118 0.974(19) . ?
C15 H119 0.978(18) . ?
C16 C18 1.518(3) . ?
C16 C17 1.527(3) . ?
C16 H120 0.979(18) . ?
C17 H21 0.98(3) . ?
C17 H122 1.01(2) . ?
C17 H123 1.01(2) . ?
C18 H124 0.989(19) . ?
C18 H125 0.98(2) . ?
C18 H126 0.987(18) . ?
C19 C21 1.534(2) . ?
C19 C22 1.535(3) . ?
C19 C20 1.540(2) . ?
C20 H127 0.95(2) . ?
C20 H128 1.01(2) . ?
C20 H129 0.971(19) . ?
C21 H130 0.963(19) . ?
C21 H131 0.970(19) . ?
C21 H132 0.97(2) . ?
C22 H133 0.94(2) . ?
C22 H134 0.97(2) . ?
C22 H135 0.997(19) . ?
C23 C25 1.538(2) . ?
C23 C24 1.543(2) . ?
C23 C26 1.544(2) . ?
C24 H136 0.98(2) . ?
C24 H137 0.994(19) . ?
C24 H138 0.992(19) . ?
C25 H139 0.98(2) . ?
C25 H140 0.966(18) . ?
C25 H189 1.012(18) . ?
C26 H142 0.972(19) . ?
C26 H143 0.991(19) . ?
C26 H144 1.010(19) . ?
C27 C28 1.402(2) . ?
C27 C32 1.409(2) . ?
C28 C29 1.394(2) . ?
C28 C36 1.521(2) . ?
C29 C30 1.381(2) . ?
C29 H145 0.924(17) . ?
C30 C31 1.382(2) . ?
C30 H146 0.952(17) . ?
C31 C32 1.396(2) . ?
C31 H147 0.964(18) . ?
C32 C33 1.522(2) . ?
C33 C34 1.525(3) . ?
C33 C35 1.538(2) . ?
C33 H148 0.960(15) . ?
C34 H149 1.037(19) . ?
C34 H150 1.01(2) . ?
C34 H151 0.92(2) . ?
C35 H152 1.02(2) . ?
C35 H153 0.97(2) . ?
C35 H154 0.99(2) . ?
C36 C38 1.523(3) . ?
C36 C37 1.526(3) . ?
C36 H155 0.950(18) . ?
C37 H156 0.90(2) . ?
C37 H157 0.97(2) . ?
C37 H158 0.98(2) . ?
C38 H159 0.96(2) . ?
C38 H160 0.98(2) . ?
C38 H161 0.98(2) . ?
N39 C40 1.4058(19) . ?
C40 C41 1.418(2) . ?
C40 C45 1.421(2) . ?
C41 C42 1.393(2) . ?
C41 C49 1.518(2) . ?
C42 C43 1.383(2) . ?
C42 H162 0.999(18) . ?
C43 C44 1.381(2) . ?
C43 H163 0.948(19) . ?
C44 C45 1.390(2) . ?
C44 H164 0.911(17) . ?
C45 C46 1.516(2) . ?
C46 C48 1.522(2) . ?
C46 C47 1.532(2) . ?
C46 H165 0.968(16) . ?
C47 H166 0.97(2) . ?
C47 H167 0.99(2) . ?
C47 H168 0.97(2) . ?
C48 H169 0.940(18) . ?
C48 H170 0.995(19) . ?
C48 H171 1.002(19) . ?
C49 C51 1.521(3) . ?
C49 C50 1.535(2) . ?
C49 H172 0.954(18) . ?
C50 H173 0.989(18) . ?
C50 H174 1.01(2) . ?
C50 H175 1.04(2) . ?
C51 H176 0.98(2) . ?
C51 H177 0.97(3) . ?
C51 H178 0.96(2) . ?
O52 C53 1.471(12) . ?
O52 C55 1.607(18) . ?
C53 C54 1.498(8) . ?
C53 H179 0.97(4) . ?
C53 H180 1.05(4) . ?
C53 H1A 1.34(5) . ?
C53 H2A 0.53(5) . ?
C54 H181 0.96(4) . ?
C54 H182 1.03(4) . ?
C54 H183 1.02(4) . ?
C54 H1A 0.87(4) . ?
C55 C56 1.697(16) . ?
C55 H184 0.95(4) . ?
C55 H185 0.89(4) . ?
C55 H7A 0.73(6) . ?
C55 H8A 1.05(8) . ?
C56 H186 0.83(5) . ?
C56 H187 0.90(4) . ?
C56 H188 0.79(4) . ?
C56 H5A 1.28(5) . ?
C56 H7A 1.58(6) . ?
B57 C80 1.647(2) . ?
B57 C69 1.652(2) . ?
B57 C91 1.657(2) . ?
B57 C58 1.660(2) . ?
C58 C59 1.385(2) . ?
C58 C63 1.394(2) . ?
C59 F64 1.3499(19) . ?
C59 C60 1.383(2) . ?
C60 F65 1.348(2) . ?
C60 C61 1.373(3) . ?
C61 F66 1.3452(19) . ?
C61 C62 1.373(3) . ?
C62 F67 1.350(2) . ?
C62 C63 1.375(2) . ?
C63 F68 1.3547(19) . ?
C69 C70 1.390(2) . ?
C69 C74 1.391(2) . ?
C70 F75 1.3554(18) . ?
C70 C71 1.378(2) . ?
C71 F76 1.3482(18) . ?
C71 C72 1.374(2) . ?
C72 F77 1.3430(19) . ?
C72 C73 1.378(2) . ?
C73 F78 1.3459(19) . ?
C73 C74 1.374(2) . ?
C74 F79 1.3571(18) . ?
C80 C85 1.388(2) . ?
C80 C81 1.394(2) . ?
C81 F86 1.3553(18) . ?
C81 C82 1.373(2) . ?
C82 F87 1.3506(19) . ?
C82 C83 1.372(2) . ?
C83 F88 1.3426(19) . ?
C83 C84 1.371(3) . ?
C84 F89 1.3468(19) . ?
C84 C85 1.378(2) . ?
C85 F90 1.3556(19) . ?
C91 C92 1.384(2) . ?
C91 C96 1.395(2) . ?
C92 F97 1.354(2) . ?
C92 C93 1.385(2) . ?
C93 F98 1.346(2) . ?
C93 C94 1.368(3) . ?
C94 F99 1.348(2) . ?
C94 C95 1.371(3) . ?
C95 F100 1.352(2) . ?
C95 C96 1.374(2) . ?
C96 F101 1.347(2) . ?
F102 C103 1.361(2) . ?
C103 C108 1.363(3) . ?
C103 C104 1.373(3) . ?
C104 C105 1.383(3) . ?
C104 H190 1.257(13) . ?
C105 C106 1.374(3) . ?
C105 H191 0.93(2) . ?
C106 C107 1.371(3) . ?
C106 H192 0.98(2) . ?
C107 C108 1.385(3) . ?
C107 H193 0.94(2) . ?
C108 H194 0.97(2) . ?
O52A C56A 1.39(3) . ?
O52A C53A 1.500(17) . ?
C53A C54A 1.503(11) . ?
C53A H179 1.34(4) . ?
C53A H180 1.44(4) . ?
C53A H1A 0.96(5) . ?
C53A H2A 1.03(5) . ?
C54A C55A 1.530(8) . ?
C54A C56A 2.006(17) . ?
C54A H179 1.48(3) . ?
C54A H183 1.39(4) . ?
C54A H186 1.16(5) . ?
C54A H3A 0.87(6) . ?
C54A H4A 0.96(6) . ?
C55A C56A 1.27(2) . ?
C55A H184 1.27(4) . ?
C55A H186 1.21(4) . ?
C55A H188 1.47(4) . ?
C55A H5A 0.97(5) . ?
C55A H6A 1.34(7) . ?
C56A H184 0.96(5) . ?
C56A H185 1.21(4) . ?
C56A H7A 0.90(7) . ?
C56A H8A 1.34(7) . ?
