#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100413.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_7100413
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_moiety         'C51 H78 N3 O Ti, C24 B F20, C4 H8 O'
_chemical_formula_sum            'C79 H86 B F20 N3 O2 Ti'
_chemical_formula_weight         1548.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.273(2)
_cell_angle_beta                 104.999(2)
_cell_angle_gamma                93.197(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5052(10)
_cell_length_b                   15.0870(12)
_cell_length_c                   18.9553(14)
_cell_measurement_temperature    128(2)
_cell_volume                     3662.6(5)
_diffrn_ambient_temperature      128(2)
_exptl_crystal_density_diffrn    1.404
_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               7100413
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 0.11131(3) 0.19448(2) 0.321692(19) 0.01979(9) Uani 1 1 d . . .
N2 N 0.06153(12) 0.17662(11) 0.21366(8) 0.0204(4) Uani 1 1 d . . .
C3 C 0.14974(15) 0.17600(13) 0.18953(10) 0.0218(4) Uani 1 1 d . . .
C4 C 0.23682(16) 0.23258(14) 0.23100(11) 0.0244(5) Uani 1 1 d . . .
C5 C 0.25827(15) 0.30939(14) 0.29130(11) 0.0239(5) Uani 1 1 d . . .
N6 N 0.20731(12) 0.31220(10) 0.34229(8) 0.0200(4) Uani 1 1 d . . .
C7 C -0.04089(15) 0.15489(13) 0.16362(10) 0.0216(4) Uani 1 1 d . . .
C8 C -0.09848(15) 0.07227(14) 0.16038(11) 0.0233(5) Uani 1 1 d . . .
C9 C -0.19612(16) 0.05517(15) 0.11049(12) 0.0276(5) Uani 1 1 d . . .
C10 C -0.23638(17) 0.11588(16) 0.06687(12) 0.0320(5) Uani 1 1 d . . .
C11 C -0.18072(17) 0.19755(16) 0.07335(12) 0.0312(5) Uani 1 1 d . . .
C12 C -0.08262(16) 0.21886(14) 0.12163(11) 0.0258(5) Uani 1 1 d . . .
C13 C -0.0255(2) 0.31157(16) 0.12797(14) 0.0358(6) Uani 1 1 d . . .
C14 C -0.0888(4) 0.3897(4) 0.1294(3) 0.0463(15) Uiso 0.492(4) 1 d P . .
H114 H -0.1304 0.3858 0.1644 0.070 Uiso 0.492(4) 1 calc PR . .
H113 H -0.1343 0.3883 0.0796 0.070 Uiso 0.492(4) 1 calc PR . .
H112 H -0.0432 0.4463 0.1452 0.070 Uiso 0.492(4) 1 calc PR . .
C15 C 0.0427(4) 0.3166(3) 0.0778(3) 0.0368(15) Uani 0.492(4) 1 d P . .
H117 H 0.0021 0.2969 0.0261 0.055 Uiso 0.492(4) 1 calc PR . .
H116 H 0.0977 0.2773 0.0897 0.055 Uiso 0.492(4) 1 calc PR . .
H115 H 0.0731 0.3790 0.0847 0.055 Uiso 0.492(4) 1 calc PR . .
C16 C -0.06032(17) 0.00229(14) 0.20789(12) 0.0264(5) Uani 1 1 d . . .
C17 C -0.0711(2) -0.09286(16) 0.16222(14) 0.0319(5) Uani 1 1 d . . .
C18 C -0.11739(19) -0.00031(17) 0.26763(13) 0.0297(5) Uani 1 1 d . . .
C19 C 0.16021(16) 0.10944(16) 0.12040(12) 0.0352(6) Uani 1 1 d . . .
C20 C 0.2613(2) 0.1267(2) 0.10251(16) 0.0412(7) Uani 1 1 d . . .
C21 C 0.0925(3) 0.1463(4) 0.0455(2) 0.0342(14) Uani 0.491(4) 1 d P . .
H129 H 0.1077 0.1140 0.0010 0.051 Uiso 0.491(4) 1 calc PR . .
H128 H 0.1115 0.2112 0.0507 0.051 Uiso 0.491(4) 1 calc PR . .
H130 H 0.0188 0.1355 0.0411 0.051 Uiso 0.491(4) 1 calc PR . .
C22 C 0.1292(4) 0.0209(3) 0.1155(3) 0.0329(13) Uiso 0.491(4) 1 d P . .
H132 H 0.0548 0.0134 0.1098 0.049 Uiso 0.491(4) 1 calc PR . .
H133 H 0.1657 0.0003 0.1608 0.049 Uiso 0.491(4) 1 calc PR . .
H131 H 0.1447 -0.0149 0.0725 0.049 Uiso 0.491(4) 1 calc PR . .
C23 C 0.34014(17) 0.38183(15) 0.28438(11) 0.0312(5) Uani 1 1 d . . .
C24 C 0.2935(3) 0.4095(2) 0.20875(15) 0.0500(8) Uani 1 1 d . . .
C25 C 0.4418(2) 0.3402(2) 0.28336(17) 0.0447(7) Uani 1 1 d . . .
C26 C 0.3661(2) 0.46847(16) 0.34296(13) 0.0327(6) Uani 1 1 d . . .
C27 C 0.23371(15) 0.37740(13) 0.41157(10) 0.0206(4) Uani 1 1 d . . .
C28 C 0.32148(15) 0.36835(13) 0.46815(11) 0.0218(4) Uani 1 1 d . . .
C29 C 0.34341(17) 0.43114(15) 0.53396(12) 0.0280(5) Uani 1 1 d . . .
C30 C 0.28334(17) 0.49985(15) 0.54355(13) 0.0310(5) Uani 1 1 d . . .
C31 C 0.19711(17) 0.50629(15) 0.48811(13) 0.0296(5) Uani 1 1 d . . .
C32 C 0.16866(16) 0.44468(13) 0.42164(11) 0.0252(5) Uani 1 1 d . . .
C33 C 0.07107(17) 0.45443(15) 0.36260(13) 0.0312(5) Uani 1 1 d . . .
C34 C 0.0872(2) 0.5329(2) 0.3238(2) 0.0520(8) Uani 1 1 d . . .
C35 C -0.01921(19) 0.46763(18) 0.39606(16) 0.0384(6) Uani 1 1 d . . .
C36 C 0.39252(16) 0.29457(14) 0.46218(12) 0.0261(5) Uani 1 1 d . . .
C37 C 0.3724(2) 0.22300(18) 0.50700(16) 0.0370(6) Uani 1 1 d . . .
C38 C 0.50678(17) 0.33055(17) 0.48824(15) 0.0320(5) Uani 1 1 d . . .
N39 N 0.01250(12) 0.21085(11) 0.36179(8) 0.0215(4) Uani 1 1 d . . .
C40 C -0.06093(15) 0.22411(13) 0.40297(11) 0.0208(4) Uani 1 1 d . . .
C41 C -0.02850(15) 0.22896(13) 0.48094(11) 0.0214(4) Uani 1 1 d . . .
C42 C -0.09944(16) 0.24536(14) 0.52169(12) 0.0258(5) Uani 1 1 d . . .
C43 C -0.19999(17) 0.25704(15) 0.48836(12) 0.0293(5) Uani 1 1 d . . .
C44 C -0.23177(17) 0.25044(14) 0.41236(12) 0.0260(5) Uani 1 1 d . . .
C45 C -0.16529(15) 0.23360(13) 0.36780(11) 0.0217(4) Uani 1 1 d . . .
C46 C -0.20856(16) 0.22463(15) 0.28446(11) 0.0261(5) Uani 1 1 d . . .
C47 C -0.30402(18) 0.15636(18) 0.25446(14) 0.0328(5) Uani 1 1 d . . .
C48 C -0.2377(3) 0.31468(19) 0.26317(16) 0.0531(8) Uani 1 1 d . . .
C49 C 0.08027(16) 0.21527(14) 0.52176(11) 0.0237(5) Uani 1 1 d . . .
C50 C 0.0808(2) 0.13793(17) 0.56533(14) 0.0341(6) Uani 1 1 d . . .
C51 C 0.13671(19) 0.30106(16) 0.57315(13) 0.0304(5) Uani 1 1 d . . .
O52 O 0.17886(10) 0.08790(9) 0.36094(8) 0.0265(3) Uani 1 1 d . . .
C53 C 0.2734(2) 0.05563(18) 0.3453(2) 0.0486(8) Uani 1 1 d . . .
C54 C 0.2767(2) -0.03839(19) 0.35875(19) 0.0492(7) Uani 1 1 d . . .
C55 C 0.1719(2) -0.06493(17) 0.36862(18) 0.0415(6) Uani 1 1 d . . .
C56 C 0.13908(18) 0.02258(15) 0.39978(13) 0.0291(5) Uani 1 1 d . . .
O57 O 0.3272(4) 0.3391(3) 0.0312(3) 0.0645(17) Uani 0.714(12) 1 d P A 1
C58 C 0.3606(5) 0.4283(4) 0.0315(4) 0.0582(17) Uani 0.714(12) 1 d P A 1
H186 H 0.4142 0.4308 0.0046 0.070 Uiso 0.714(12) 1 calc PR A 1
H185 H 0.3892 0.4617 0.0830 0.070 Uiso 0.714(12) 1 calc PR A 1
C59 C 0.2596(8) 0.4700(7) -0.0099(7) 0.148(6) Uani 0.714(12) 1 d P A 1
H187 H 0.2307 0.5073 0.0264 0.178 Uiso 0.714(12) 1 calc PR A 1
H188 H 0.2755 0.5078 -0.0445 0.178 Uiso 0.714(12) 1 calc PR A 1
C60 C 0.1883(11) 0.3917(10) -0.0500(8) 0.153(6) Uani 0.714(12) 1 d P A 1
H190 H 0.1654 0.3925 -0.1039 0.184 Uiso 0.714(12) 1 calc PR A 1
H189 H 0.1273 0.3868 -0.0305 0.184 Uiso 0.714(12) 1 calc PR A 1
C61 C 0.2653(10) 0.3072(5) -0.0313(5) 0.073(2) Uani 0.714(12) 1 d P A 1
H191 H 0.2241 0.2518 -0.0293 0.088 Uiso 0.714(12) 1 calc PR A 1
H192 H 0.3028 0.2929 -0.0696 0.088 Uiso 0.714(12) 1 calc PR A 1
B62 B 0.49684(18) 0.79348(16) 0.19496(12) 0.0225(5) Uani 1 1 d . . .
C63 C 0.53134(15) 0.88970(13) 0.25558(11) 0.0217(4) Uani 1 1 d . . .
C64 C 0.47913(15) 0.96472(14) 0.24249(11) 0.0241(5) Uani 1 1 d . . .
C65 C 0.49208(16) 1.04369(14) 0.29302(12) 0.0264(5) Uani 1 1 d . . .
C66 C 0.55783(16) 1.05027(14) 0.36273(12) 0.0285(5) Uani 1 1 d . . .
C67 C 0.61238(16) 0.97924(15) 0.37910(11) 0.0285(5) Uani 1 1 d . . .
C68 C 0.59924(15) 0.90178(14) 0.32604(11) 0.0247(5) Uani 1 1 d . . .
F69 F 0.40905(9) 0.96186(8) 0.17660(6) 0.0315(3) Uani 1 1 d . . .
F70 F 0.44113(9) 1.11498(8) 0.27555(7) 0.0359(3) Uani 1 1 d . . .
F71 F 0.56815(10) 1.12566(8) 0.41391(7) 0.0425(3) Uani 1 1 d . . .
F72 F 0.67810(10) 0.98451(9) 0.44700(6) 0.0413(3) Uani 1 1 d . . .
F73 F 0.65628(9) 0.83544(8) 0.34818(6) 0.0305(3) Uani 1 1 d . . .
C74 C 0.57866(15) 0.71789(13) 0.21185(10) 0.0223(4) Uani 1 1 d . . .
C75 C 0.55688(16) 0.62769(14) 0.21523(11) 0.0278(5) Uani 1 1 d . . .
C76 C 0.63019(18) 0.56742(14) 0.22551(12) 0.0319(5) Uani 1 1 d . . .
C77 C 0.73092(17) 0.59482(15) 0.23277(12) 0.0306(5) Uani 1 1 d . . .
C78 C 0.75776(16) 0.68315(15) 0.22975(11) 0.0273(5) Uani 1 1 d . . .
C79 C 0.68229(16) 0.74003(13) 0.21799(11) 0.0243(5) Uani 1 1 d . . .
F80 F 0.45902(9) 0.59369(8) 0.20794(7) 0.0353(3) Uani 1 1 d . . .
F81 F 0.60232(11) 0.48105(8) 0.22825(8) 0.0486(4) Uani 1 1 d . . .
F82 F 0.80315(10) 0.53690(9) 0.24329(8) 0.0446(3) Uani 1 1 d . . .
F83 F 0.85695(9) 0.71131(8) 0.23696(7) 0.0362(3) Uani 1 1 d . . .
F84 F 0.71345(9) 0.82573(7) 0.21385(6) 0.0298(3) Uani 1 1 d . . .
C85 C 0.38191(15) 0.76576(13) 0.20608(11) 0.0231(5) Uani 1 1 d . . .
C86 C 0.28716(16) 0.77456(14) 0.15937(11) 0.0268(5) Uani 1 1 d . . .
C87 C 0.19363(16) 0.75834(15) 0.17474(12) 0.0310(5) Uani 1 1 d . . .
C88 C 0.19139(17) 0.73279(15) 0.24055(12) 0.0311(5) Uani 1 1 d . . .
C89 C 0.28324(17) 0.72418(14) 0.28984(11) 0.0297(5) Uani 1 1 d . . .
C90 C 0.37411(16) 0.74055(14) 0.27225(11) 0.0248(5) Uani 1 1 d . . .
F91 F 0.28000(9) 0.80110(9) 0.09355(6) 0.0352(3) Uani 1 1 d . . .
F92 F 0.10488(9) 0.76913(9) 0.12599(7) 0.0438(3) Uani 1 1 d . . .
F93 F 0.10163(9) 0.71902(9) 0.25729(7) 0.0434(3) Uani 1 1 d . . .
F94 F 0.28352(10) 0.70128(9) 0.35600(7) 0.0412(3) Uani 1 1 d . . .
F95 F 0.46103(9) 0.73274(8) 0.32472(6) 0.0327(3) Uani 1 1 d . . .
C96 C 0.49313(15) 0.80264(14) 0.10851(11) 0.0229(4) Uani 1 1 d . . .
C97 C 0.44999(16) 0.73050(14) 0.05181(11) 0.0272(5) Uani 1 1 d . . .
C98 C 0.44813(16) 0.72713(15) -0.02134(11) 0.0303(5) Uani 1 1 d . . .
C99 C 0.49374(16) 0.79919(16) -0.04165(11) 0.0301(5) Uani 1 1 d . . .
C100 C 0.53862(15) 0.87200(15) 0.01196(11) 0.0263(5) Uani 1 1 d . . .
C101 C 0.53871(15) 0.87285(14) 0.08519(11) 0.0238(5) Uani 1 1 d . . .
F102 F 0.40448(9) 0.65608(8) 0.06791(6) 0.0358(3) Uani 1 1 d . . .
F103 F 0.40342(10) 0.65364(9) -0.07339(7) 0.0443(4) Uani 1 1 d . . .
F104 F 0.49405(10) 0.79729(9) -0.11260(6) 0.0419(3) Uani 1 1 d . . .
F105 F 0.58347(9) 0.94423(8) -0.00643(6) 0.0350(3) Uani 1 1 d . . .
F106 F 0.58754(9) 0.94774(8) 0.13393(6) 0.0297(3) Uani 1 1 d . . .
H107 H 0.2940(15) 0.2251(12) 0.2118(10) 0.021(5) Uiso 1 1 d . . .
H108 H -0.2369(15) -0.0022(13) 0.1081(10) 0.023(5) Uiso 1 1 d . . .
H109 H -0.3053(16) 0.1004(14) 0.0308(11) 0.031(6) Uiso 1 1 d . . .
H110 H -0.2122(15) 0.2386(14) 0.0438(11) 0.030(6) Uiso 1 1 d . . .
H111 H 0.034(2) 0.317(2) 0.1616(16) 0.081(11) Uiso 1 1 d . . .
H118 H 0.0111(15) 0.0194(13) 0.2320(10) 0.021(5) Uiso 1 1 d . . .
H119 H -0.0396(17) -0.0959(15) 0.1206(13) 0.045(7) Uiso 1 1 d . . .
H120 H -0.0379(16) -0.1366(15) 0.1960(12) 0.039(6) Uiso 1 1 d . . .
H121 H -0.1421(18) -0.1127(14) 0.1419(11) 0.035(6) Uiso 1 1 d . . .
H122 H -0.1936(17) -0.0148(14) 0.2453(11) 0.033(6) Uiso 1 1 d . . .
H123 H -0.1074(15) 0.0547(15) 0.3027(11) 0.028(6) Uiso 1 1 d . . .
H124 H -0.0936(17) -0.0460(16) 0.2971(12) 0.042(7) Uiso 1 1 d . . .
H125 H 0.325(2) 0.1178(17) 0.1450(15) 0.063(9) Uiso 1 1 d . . .
H126 H 0.271(2) 0.185(2) 0.0919(15) 0.077(10) Uiso 1 1 d . . .
H127 H 0.2562(15) 0.0851(15) 0.0572(12) 0.034(6) Uiso 1 1 d . . .
H134 H 0.2796(18) 0.3598(17) 0.1661(14) 0.046(7) Uiso 1 1 d . . .
H135 H 0.2259(19) 0.4342(16) 0.2071(12) 0.043(8) Uiso 1 1 d . . .
H136 H 0.3393(19) 0.4582(17) 0.2034(13) 0.054(7) Uiso 1 1 d . . .
H137 H 0.4349(18) 0.2947(17) 0.2386(14) 0.052(8) Uiso 1 1 d . . .
H138 H 0.4912(17) 0.3888(15) 0.2825(11) 0.039(6) Uiso 1 1 d . . .
H139 H 0.4744(19) 0.3169(17) 0.3307(14) 0.055(8) Uiso 1 1 d . . .
H140 H 0.4097(18) 0.5121(16) 0.3249(12) 0.048(7) Uiso 1 1 d . . .
H141 H 0.4068(14) 0.4602(13) 0.3930(11) 0.020(5) Uiso 1 1 d . . .
H142 H 0.3072(17) 0.4972(14) 0.3500(11) 0.031(6) Uiso 1 1 d . . .
H143 H 0.4016(15) 0.4248(12) 0.5708(10) 0.018(5) Uiso 1 1 d . . .
H144 H 0.3038(16) 0.5422(15) 0.5900(12) 0.040(7) Uiso 1 1 d . . .
H145 H 0.1539(16) 0.5516(14) 0.4961(11) 0.032(6) Uiso 1 1 d . . .
H146 H 0.0560(15) 0.3998(15) 0.3284(11) 0.030(6) Uiso 1 1 d . . .
H147 H 0.116(2) 0.590(2) 0.3599(17) 0.092(12) Uiso 1 1 d . . .
H148 H 0.025(2) 0.5431(17) 0.2903(14) 0.061(8) Uiso 1 1 d . . .
H149 H 0.137(2) 0.5238(18) 0.2957(15) 0.068(9) Uiso 1 1 d . . .
H150 H -0.0074(17) 0.5237(17) 0.4320(13) 0.044(7) Uiso 1 1 d . . .
H151 H -0.0816(16) 0.4737(13) 0.3573(11) 0.027(6) Uiso 1 1 d . . .
H152 H -0.0319(17) 0.4151(17) 0.4222(13) 0.051(7) Uiso 1 1 d . . .
H153 H 0.3803(14) 0.2676(13) 0.4089(10) 0.019(5) Uiso 1 1 d . . .
H154 H 0.3894(18) 0.2500(17) 0.5604(14) 0.056(8) Uiso 1 1 d . . .
H155 H 0.2989(18) 0.1969(15) 0.4906(12) 0.041(6) Uiso 1 1 d . . .
H156 H 0.4209(17) 0.1726(16) 0.5031(12) 0.044(7) Uiso 1 1 d . . .
H157 H 0.5292(15) 0.3462(14) 0.5409(12) 0.031(6) Uiso 1 1 d . . .
H158 H 0.5486(18) 0.2786(16) 0.4783(12) 0.047(7) Uiso 1 1 d . . .
H159 H 0.5216(16) 0.3781(15) 0.4618(11) 0.034(6) Uiso 1 1 d . . .
H160 H -0.0758(15) 0.2519(13) 0.5762(11) 0.030(6) Uiso 1 1 d . . .
H161 H -0.2479(16) 0.2706(13) 0.5167(11) 0.028(6) Uiso 1 1 d . . .
H162 H -0.3043(16) 0.2594(13) 0.3891(11) 0.030(6) Uiso 1 1 d . . .
H163 H -0.1564(15) 0.2045(13) 0.2595(10) 0.024(5) Uiso 1 1 d . . .
H164 H -0.3637(18) 0.1791(15) 0.2675(12) 0.040(7) Uiso 1 1 d . . .
H165 H -0.3253(15) 0.1409(14) 0.1997(12) 0.032(6) Uiso 1 1 d . . .
H166 H -0.2948(19) 0.0983(18) 0.2709(14) 0.062(8) Uiso 1 1 d . . .
H167 H -0.293(3) 0.335(2) 0.2908(18) 0.105(13) Uiso 1 1 d . . .
H168 H -0.176(2) 0.357(2) 0.2758(15) 0.079(10) Uiso 1 1 d . . .
H169 H -0.2653(16) 0.3085(14) 0.2112(13) 0.035(6) Uiso 1 1 d . . .
H170 H 0.1171(14) 0.1988(12) 0.4839(10) 0.015(5) Uiso 1 1 d . . .
H171 H 0.0466(17) 0.1561(15) 0.6068(12) 0.042(7) Uiso 1 1 d . . .
H172 H 0.1521(17) 0.1227(14) 0.5857(11) 0.033(6) Uiso 1 1 d . . .
H173 H 0.0398(18) 0.0817(16) 0.5335(12) 0.044(7) Uiso 1 1 d . . .
H174 H 0.2062(17) 0.2910(14) 0.5984(11) 0.035(6) Uiso 1 1 d . . .
H175 H 0.1392(16) 0.3494(15) 0.5446(12) 0.035(6) Uiso 1 1 d . . .
H176 H 0.1027(16) 0.3223(14) 0.6118(12) 0.034(6) Uiso 1 1 d . . .
H177 H 0.327(3) 0.089(3) 0.375(2) 0.120(15) Uiso 1 1 d . . .
H178 H 0.263(3) 0.058(2) 0.294(2) 0.110(14) Uiso 1 1 d . . .
H179 H 0.296(2) -0.0732(18) 0.3206(15) 0.061(9) Uiso 1 1 d . . .
H180 H 0.334(2) -0.037(2) 0.4098(17) 0.089(11) Uiso 1 1 d . . .
H181 H 0.1780(19) -0.1015(18) 0.4042(14) 0.062(9) Uiso 1 1 d . . .
H182 H 0.124(2) -0.0873(17) 0.3218(14) 0.056(8) Uiso 1 1 d . . .
H183 H 0.0620(16) 0.0269(13) 0.3889(10) 0.029(6) Uiso 1 1 d . . .
H184 H 0.1752(15) 0.0407(13) 0.4544(11) 0.026(5) Uiso 1 1 d . . .
C14A C -0.0687(4) 0.3817(3) 0.1733(3) 0.0362(13) Uiso 0.508(4) 1 d P . .
H2A H -0.0332 0.4412 0.1762 0.054 Uiso 0.508(4) 1 calc PR . .
H3A H -0.0587 0.3684 0.2234 0.054 Uiso 0.508(4) 1 calc PR . .
H1A H -0.1425 0.3816 0.1499 0.054 Uiso 0.508(4) 1 calc PR . .
C15A C -0.0473(4) 0.3377(3) 0.0450(2) 0.0391(14) Uiso 0.508(4) 1 d P . .
H6A H -0.1192 0.3502 0.0282 0.059 Uiso 0.508(4) 1 calc PR . .
H4A H -0.0341 0.2871 0.0103 0.059 Uiso 0.508(4) 1 calc PR . .
H5A H -0.0016 0.3913 0.0470 0.059 Uiso 0.508(4) 1 calc PR . .
C21A C 0.0653(3) 0.0793(3) 0.0576(2) 0.0326(13) Uiso 0.509(4) 1 d P . .
H7A H 0.0826 0.0386 0.0177 0.049 Uiso 0.509(4) 1 calc PR . .
H9A H 0.0372 0.1321 0.0387 0.049 Uiso 0.509(4) 1 calc PR . .
H8A H 0.0138 0.0475 0.0752 0.049 Uiso 0.509(4) 1 calc PR . .
C22A C 0.1817(4) 0.0112(3) 0.1534(2) 0.0278(12) Uiso 0.509(4) 1 d P . .
H11A H 0.1268 -0.0046 0.1757 0.042 Uiso 0.509(4) 1 calc PR . .
H12A H 0.2483 0.0192 0.1910 0.042 Uiso 0.509(4) 1 calc PR . .
H10A H 0.1823 -0.0373 0.1123 0.042 Uiso 0.509(4) 1 calc PR . .
O57A O 0.265(4) 0.3457(17) 0.0275(13) 0.38(2) Uani 0.286(12) 1 d P A 2
C58A C 0.3455(15) 0.4174(15) -0.0139(16) 0.102(7) Uani 0.286(12) 1 d P A 2
H13A H 0.4129 0.4447 0.0200 0.122 Uiso 0.286(12) 1 calc PR A 2
H14A H 0.3510 0.3905 -0.0637 0.122 Uiso 0.286(12) 1 calc PR A 2
C59A C 0.2705(16) 0.4657(12) -0.0134(14) 0.070(8) Uani 0.286(12) 1 d P A 2
H16A H 0.2715 0.5152 -0.0418 0.084 Uiso 0.286(12) 1 calc PR A 2
H15A H 0.2666 0.4899 0.0374 0.084 Uiso 0.286(12) 1 calc PR A 2
C60A C 0.1886(12) 0.3909(11) -0.0528(9) 0.033(4) Uiso 0.286(12) 1 d P A 2
H21A H 0.1254 0.4038 -0.0373 0.039 Uiso 0.286(12) 1 calc PR A 2
H17A H 0.1728 0.3911 -0.1067 0.039 Uiso 0.286(12) 1 calc PR A 2
C61A C 0.2073(15) 0.3186(14) -0.0431(9) 0.053(5) Uani 0.286(12) 1 d P A 2
H20A H 0.2469 0.2901 -0.0763 0.063 Uiso 0.286(12) 1 calc PR A 2
H19A H 0.1450 0.2782 -0.0469 0.063 Uiso 0.286(12) 1 calc PR 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 1.7090(16) . ?
Ti1 N2 1.9512(16) . ?
Ti1 O52 2.0417(14) . ?
Ti1 N6 2.0605(15) . ?
Ti1 C3 2.6622(19) . ?
N2 C3 1.382(2) . ?
N2 C7 1.446(2) . ?
C3 C4 1.387(3) . ?
C3 C19 1.560(3) . ?
C4 C5 1.448(3) . ?
C4 H107 0.941(19) . ?
C5 N6 1.321(2) . ?
C5 C23 1.556(3) . ?
N6 C27 1.457(2) . ?
C7 C12 1.399(3) . ?
C7 C8 1.416(3) . ?
C8 C9 1.392(3) . ?
C8 C16 1.523(3) . ?
C9 C10 1.373(3) . ?
C9 H108 0.988(19) . ?
C10 C11 1.378(3) . ?
C10 H109 0.99(2) . ?
C11 C12 1.388(3) . ?
C11 H110 0.95(2) . ?
C12 C13 1.531(3) . ?
C13 C15 1.492(5) . ?
C13 C14A 1.494(5) . ?
C13 C14 1.496(6) . ?
C13 C15A 1.639(5) . ?
C13 H111 0.88(3) . ?
C14 H114 0.9800 . ?
C14 H113 0.9800 . ?
C14 H112 0.9800 . ?
C15 H117 0.9800 . ?
C15 H116 0.9800 . ?
C15 H115 0.9800 . ?
C16 C18 1.530(3) . ?
C16 C17 1.530(3) . ?
C16 H118 0.955(19) . ?
C17 H119 0.98(2) . ?
C17 H120 1.03(2) . ?
C17 H121 0.95(2) . ?
C18 H122 1.00(2) . ?
C18 H123 0.96(2) . ?
C18 H124 0.97(2) . ?
C19 C22 1.359(5) . ?
C19 C21A 1.496(5) . ?
C19 C20 1.508(3) . ?
C19 C21 1.673(5) . ?
C19 C22A 1.710(5) . ?
C20 H125 1.04(3) . ?
C20 H126 0.94(3) . ?
C20 H127 0.96(2) . ?
C21 H129 0.9800 . ?
C21 H128 0.9800 . ?
C21 H130 0.9800 . ?
C22 H132 0.9800 . ?
C22 H133 0.9800 . ?
C22 H131 0.9800 . ?
C23 C26 1.531(3) . ?
C23 C24 1.543(3) . ?
C23 C25 1.545(3) . ?
C24 H134 0.98(2) . ?
C24 H135 1.00(2) . ?
C24 H136 0.97(3) . ?
C25 H137 0.98(3) . ?
C25 H138 0.97(2) . ?
C25 H139 1.02(3) . ?
C26 H140 1.02(2) . ?
C26 H141 0.996(19) . ?
C26 H142 0.96(2) . ?
C27 C32 1.401(3) . ?
C27 C28 1.408(3) . ?
C28 C29 1.392(3) . ?
C28 C36 1.519(3) . ?
C29 C30 1.369(3) . ?
C29 H143 0.928(19) . ?
C30 C31 1.372(3) . ?
C30 H144 0.97(2) . ?
C31 C32 1.390(3) . ?
C31 H145 0.94(2) . ?
C32 C33 1.524(3) . ?
C33 C35 1.522(3) . ?
C33 C34 1.525(3) . ?
C33 H146 0.94(2) . ?
C34 H147 1.00(3) . ?
C34 H148 0.95(3) . ?
C34 H149 0.97(3) . ?
C35 H150 0.97(2) . ?
C35 H151 0.98(2) . ?
C35 H152 1.03(2) . ?
C36 C37 1.531(3) . ?
C36 C38 1.531(3) . ?
C36 H153 0.993(18) . ?
C37 H154 0.99(2) . ?
C37 H155 1.00(2) . ?
C37 H156 1.04(2) . ?
C38 H157 0.95(2) . ?
C38 H158 1.01(2) . ?
C38 H159 0.98(2) . ?
N39 C40 1.416(2) . ?
C40 C41 1.417(3) . ?
C40 C45 1.421(3) . ?
C41 C42 1.387(3) . ?
C41 C49 1.515(3) . ?
C42 C43 1.376(3) . ?
C42 H160 0.99(2) . ?
C43 C44 1.378(3) . ?
C43 H161 0.95(2) . ?
C44 C45 1.390(3) . ?
C44 H162 0.99(2) . ?
C45 C46 1.517(3) . ?
C46 C48 1.522(3) . ?
C46 C47 1.526(3) . ?
C46 H163 0.981(19) . ?
C47 H164 0.97(2) . ?
C47 H165 0.99(2) . ?
C47 H166 0.98(3) . ?
C48 H167 1.06(3) . ?
C48 H168 0.98(3) . ?
C48 H169 0.95(2) . ?
C49 C51 1.518(3) . ?
C49 C50 1.534(3) . ?
C49 H170 0.982(18) . ?
C50 H171 1.02(2) . ?
C50 H172 0.99(2) . ?
C50 H173 1.00(2) . ?
C51 H174 0.97(2) . ?
C51 H175 0.98(2) . ?
C51 H176 0.98(2) . ?
O52 C53 1.474(3) . ?
O52 C56 1.477(2) . ?
C53 C54 1.482(4) . ?
C53 H177 0.87(4) . ?
C53 H178 0.95(3) . ?
C54 C55 1.516(4) . ?
C54 H179 0.93(3) . ?
C54 H180 1.07(3) . ?
C55 C56 1.496(3) . ?
C55 H181 0.93(3) . ?
C55 H182 0.95(3) . ?
C56 H183 1.02(2) . ?
C56 H184 1.01(2) . ?
O57 C61 1.263(11) . ?
O57 C58 1.394(7) . ?
C58 C59 1.605(13) . ?
C58 H186 0.9900 . ?
C58 H185 0.9900 . ?
C59 C60 1.451(17) . ?
C59 H187 0.9900 . ?
C59 H188 0.9900 . ?
C60 C61 1.714(16) . ?
C60 H190 0.9900 . ?
C60 H189 0.9900 . ?
C61 H191 0.9900 . ?
C61 H192 0.9900 . ?
B62 C74 1.643(3) . ?
B62 C96 1.655(3) . ?
B62 C85 1.659(3) . ?
B62 C63 1.660(3) . ?
C63 C68 1.388(3) . ?
C63 C64 1.389(3) . ?
C64 F69 1.350(2) . ?
C64 C65 1.375(3) . ?
C65 F70 1.349(2) . ?
C65 C66 1.373(3) . ?
C66 F71 1.346(2) . ?
C66 C67 1.365(3) . ?
C67 F72 1.349(2) . ?
C67 C68 1.384(3) . ?
C68 F73 1.351(2) . ?
C74 C79 1.391(3) . ?
C74 C75 1.391(3) . ?
C75 F80 1.355(2) . ?
C75 C76 1.379(3) . ?
C76 F81 1.349(2) . ?
C76 C77 1.365(3) . ?
C77 F82 1.344(2) . ?
C77 C78 1.375(3) . ?
C78 F83 1.348(2) . ?
C78 C79 1.366(3) . ?
C79 F84 1.358(2) . ?
C85 C86 1.382(3) . ?
C85 C90 1.395(3) . ?
C86 F91 1.353(2) . ?
C86 C87 1.385(3) . ?
C87 F92 1.347(2) . ?
C87 C88 1.371(3) . ?
C88 F93 1.344(2) . ?
C88 C89 1.373(3) . ?
C89 F94 1.352(2) . ?
C89 C90 1.372(3) . ?
C90 F95 1.353(2) . ?
C96 C97 1.381(3) . ?
C96 C101 1.384(3) . ?
C97 F102 1.365(2) . ?
C97 C98 1.373(3) . ?
C98 F103 1.353(2) . ?
C98 C99 1.376(3) . ?
C99 F104 1.341(2) . ?
C99 C100 1.362(3) . ?
C100 F105 1.354(2) . ?
C100 C101 1.386(3) . ?
C101 F106 1.353(2) . ?
C14A H2A 0.9800 . ?
C14A H3A 0.9800 . ?
C14A H1A 0.9800 . ?
C15A H6A 0.9800 . ?
C15A H4A 0.9800 . ?
C15A H5A 0.9800 . ?
C21A H7A 0.9800 . ?
C21A H9A 0.9800 . ?
C21A H8A 0.9800 . ?
C22A H11A 0.9800 . ?
C22A H12A 0.9800 . ?
C22A H10A 0.9800 . ?
O57A C61A 1.35(4) . ?
O57A C58A 1.88(4) . ?
C58A C59A 1.28(3) . ?
C58A H13A 0.9900 . ?
C58A H14A 0.9900 . ?
C59A C60A 1.49(3) . ?
C59A H16A 0.9900 . ?
C59A H15A 0.9900 . ?
C60A C61A 1.17(3) . ?
C60A H21A 0.9900 . ?
C60A H17A 0.9900 . ?
C61A H20A 0.9900 . ?
C61A H19A 0.9900 . ?
