#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100938.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_4100938
loop_
_publ_author_name
'Hiremath, Rupa'
'Swift, Jennifer A.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C98 H103 B F21 N4 Ti'
_chemical_formula_weight         1794.55
_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                94.549(6)
_cell_angle_beta                 96.440(6)
_cell_angle_gamma                106.337(6)
_cell_formula_units_Z            2
_cell_length_a                   13.314(3)
_cell_length_b                   18.463(4)
_cell_length_c                   19.131(4)
_cell_measurement_temperature    123(2)
_cell_volume                     4453.9(17)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.338
_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               4100938
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 0.81637(3) 0.74704(2) 0.681187(18) 0.02019(9) Uani 1 1 d . . .
F75 F 0.94337(12) 0.63986(8) 1.29775(7) 0.0410(3) Uani 1 1 d . . .
F76 F 0.81759(14) 0.50640(9) 1.31627(8) 0.0561(4) Uani 1 1 d . . .
F77 F 0.68666(12) 0.41309(8) 1.20521(9) 0.0551(4) Uani 1 1 d . . .
F78 F 0.68007(11) 0.46125(8) 1.07429(8) 0.0489(4) Uani 1 1 d . . .
F79 F 0.81096(11) 0.59410(7) 1.05301(7) 0.0359(3) Uani 1 1 d . . .
F86 F 0.87219(10) 0.74288(7) 1.01156(6) 0.0301(3) Uani 1 1 d . . .
F87 F 0.73073(11) 0.81799(8) 0.99262(7) 0.0392(3) Uani 1 1 d . . .
F88 F 0.65468(12) 0.87388(9) 1.10496(8) 0.0516(4) Uani 1 1 d . . .
F89 F 0.72118(13) 0.84833(10) 1.23801(8) 0.0532(4) Uani 1 1 d . . .
F90 F 0.85860(11) 0.76817(8) 1.25845(7) 0.0392(3) Uani 1 1 d . . .
F97 F 1.07785(10) 0.83116(7) 1.08635(7) 0.0317(3) Uani 1 1 d . . .
F98 F 1.21256(11) 0.83057(8) 0.99325(7) 0.0416(3) Uani 1 1 d . . .
F99 F 1.24699(12) 0.69751(9) 0.94476(8) 0.0471(4) Uani 1 1 d . . .
F100 F 1.14366(11) 0.56568(8) 0.99368(8) 0.0421(4) Uani 1 1 d . . .
F101 F 1.00942(10) 0.56428(7) 1.08439(7) 0.0331(3) Uani 1 1 d . . .
F108 F 1.10833(11) 0.63525(7) 1.22104(7) 0.0363(3) Uani 1 1 d . . .
F109 F 1.27206(13) 0.69512(9) 1.32029(9) 0.0583(5) Uani 1 1 d . . .
F110 F 1.31881(13) 0.84376(9) 1.37646(9) 0.0576(5) Uani 1 1 d . . .
F111 F 1.19422(12) 0.92903(7) 1.32878(8) 0.0447(4) Uani 1 1 d . . .
F112 F 1.03439(11) 0.87237(7) 1.22767(7) 0.0359(3) Uani 1 1 d . . .
F113 F 0.3069(3) 0.6803(2) 1.1582(2) 0.0913(16) Uani 0.600(6) 1 d P . .
F120 F 0.4567(9) 0.7274(6) 1.2614(6) 0.180(5) Uiso 0.400(6) 1 d P . .
N2 N 0.96005(14) 0.75835(9) 0.65446(9) 0.0230(4) Uani 1 1 d . . .
N6 N 0.79094(14) 0.64394(9) 0.71945(9) 0.0225(4) Uani 1 1 d . . .
N39 N 0.72435(14) 0.73757(9) 0.60773(9) 0.0247(4) Uani 1 1 d . . .
N52 N 0.79588(14) 0.84199(9) 0.74659(9) 0.0237(4) Uani 1 1 d . . .
C3 C 1.01992(16) 0.75052(11) 0.71448(11) 0.0234(4) Uani 1 1 d . . .
C4 C 0.97370(17) 0.70338(11) 0.76319(11) 0.0234(4) Uani 1 1 d . . .
C5 C 0.87743(17) 0.64266(11) 0.76051(10) 0.0219(4) Uani 1 1 d . . .
C7 C 1.00414(18) 0.78629(12) 0.59297(12) 0.0299(5) Uani 1 1 d . . .
C8 C 1.0354(2) 0.73723(14) 0.54625(13) 0.0380(6) Uani 1 1 d . . .
C9 C 1.0768(3) 0.76550(18) 0.48685(17) 0.0595(9) Uani 1 1 d . . .
C10 C 1.0894(3) 0.8396(2) 0.47540(18) 0.0721(11) Uani 1 1 d . . .
C11 C 1.0560(3) 0.88675(17) 0.52081(16) 0.0583(9) Uani 1 1 d . . .
C12 C 1.0123(2) 0.86176(13) 0.58035(13) 0.0380(6) Uani 1 1 d . . .
C13 C 0.9790(2) 0.91697(13) 0.62930(13) 0.0392(6) Uani 1 1 d . . .
C14 C 1.0635(3) 0.99428(16) 0.64809(18) 0.0535(8) Uani 1 1 d . . .
C15 C 0.8753(3) 0.92850(17) 0.59784(15) 0.0454(7) Uani 1 1 d . . .
C16 C 1.0275(2) 0.65511(14) 0.55822(14) 0.0416(6) Uani 1 1 d . . .
C17 C 0.9546(3) 0.59953(19) 0.4983(2) 0.0579(8) Uani 1 1 d . . .
C18 C 1.1354(3) 0.6401(2) 0.5663(2) 0.0587(9) Uani 1 1 d . . .
C19 C 1.14045(17) 0.79252(12) 0.73795(12) 0.0298(5) Uani 1 1 d . . .
C20 C 1.1471(2) 0.85055(17) 0.80175(16) 0.0434(7) Uani 1 1 d . . .
C21 C 1.1987(2) 0.73536(16) 0.76123(16) 0.0401(6) Uani 1 1 d . . .
C22 C 1.2023(2) 0.83657(18) 0.68413(17) 0.0452(7) Uani 1 1 d . . .
C23 C 0.89130(18) 0.58060(12) 0.80839(11) 0.0281(5) Uani 1 1 d . . .
C24 C 0.9168(2) 0.61529(16) 0.88634(13) 0.0380(6) Uani 1 1 d . . .
C25 C 0.7991(2) 0.50762(14) 0.80377(14) 0.0339(5) Uani 1 1 d . . .
C26 C 0.9857(2) 0.55517(16) 0.78685(17) 0.0406(6) Uani 1 1 d . . .
C27 C 0.68874(17) 0.58660(12) 0.71363(12) 0.0270(5) Uani 1 1 d . . .
C28 C 0.6562(2) 0.53221(13) 0.65410(13) 0.0337(5) Uani 1 1 d . . .
C29 C 0.5592(2) 0.47662(14) 0.65095(15) 0.0452(7) Uani 1 1 d . . .
C30 C 0.4963(2) 0.47593(16) 0.70339(17) 0.0510(7) Uani 1 1 d . . .
C31 C 0.5281(2) 0.53212(15) 0.76048(16) 0.0454(7) Uani 1 1 d . . .
C32 C 0.62436(18) 0.58819(13) 0.76752(13) 0.0328(5) Uani 1 1 d . . .
C33 C 0.6559(2) 0.64614(14) 0.83384(13) 0.0354(5) Uani 1 1 d . . .
C34 C 0.6353(3) 0.60994(18) 0.90232(15) 0.0479(7) Uani 1 1 d . . .
C35 C 0.5998(2) 0.70746(16) 0.82848(16) 0.0433(6) Uani 1 1 d . . .
C36 C 0.7225(2) 0.53013(14) 0.59522(13) 0.0383(6) Uani 1 1 d . . .
C37 C 0.6572(3) 0.5267(2) 0.52316(16) 0.0592(9) Uani 1 1 d . . .
C38 C 0.7665(4) 0.4621(2) 0.5963(2) 0.0649(10) Uani 1 1 d . . .
C40 C 0.6435(2) 0.73586(12) 0.55244(12) 0.0347(5) Uani 1 1 d . . .
C41 C 0.5389(2) 0.72649(15) 0.56816(15) 0.0433(6) Uani 1 1 d . . .
C42 C 0.4602(3) 0.7297(2) 0.51512(19) 0.0638(9) Uani 1 1 d . . .
C43 C 0.4839(4) 0.7402(2) 0.4475(2) 0.0757(11) Uani 1 1 d . . .
C44 C 0.5818(3) 0.74584(19) 0.43035(19) 0.0621(9) Uani 1 1 d . . .
C45 C 0.6644(2) 0.74488(15) 0.48254(13) 0.0447(7) Uani 1 1 d . . .
C46 C 0.7690(3) 0.75084(16) 0.45919(15) 0.0507(7) Uani 1 1 d . . .
C47 C 0.8110(4) 0.8222(2) 0.42181(18) 0.0752(12) Uani 1 1 d . . .
C48 C 0.7637(4) 0.6813(2) 0.40634(18) 0.0637(9) Uani 1 1 d . . .
C49 C 0.5050(2) 0.70710(17) 0.63985(15) 0.0472(7) Uani 1 1 d . . .
C50 C 0.4316(3) 0.6257(2) 0.6330(2) 0.0579(8) Uani 1 1 d . . .
C51 C 0.4502(3) 0.7619(2) 0.6728(2) 0.0765(12) Uani 1 1 d . . .
C53 C 0.71958(18) 0.86984(12) 0.72734(12) 0.0271(5) Uani 1 1 d . . .
C54 C 0.68678(18) 0.93241(12) 0.75933(12) 0.0307(5) Uani 1 1 d . . .
C55 C 0.7143(2) 0.96461(14) 0.83015(14) 0.0362(6) Uani 1 1 d . . .
C56 C 0.6810(2) 1.02585(15) 0.85306(16) 0.0453(7) Uani 1 1 d . . .
C57 C 0.6209(2) 1.05719(15) 0.80810(16) 0.0476(7) Uani 1 1 d . . .
C58 C 0.5902(3) 1.02352(17) 0.73885(18) 0.0531(8) Uani 1 1 d . . .
C59 C 0.6221(2) 0.96214(16) 0.71476(15) 0.0421(6) Uani 1 1 d . . .
C60 C 0.5917(5) 1.1275(2) 0.8338(3) 0.0769(13) Uani 1 1 d . . .
C61 C 0.87563(17) 0.87953(11) 0.80623(11) 0.0231(4) Uani 1 1 d . . .
C62 C 0.89522(18) 0.84081(12) 0.86313(11) 0.0257(5) Uani 1 1 d . . .
C63 C 0.97519(19) 0.87666(12) 0.91751(12) 0.0275(5) Uani 1 1 d . . .
C64 C 1.03816(17) 0.95052(12) 0.91681(11) 0.0265(5) Uani 1 1 d . . .
C65 C 1.01649(19) 0.98895(12) 0.85995(12) 0.0277(5) Uani 1 1 d . . .
C66 C 0.93666(18) 0.95428(12) 0.80491(12) 0.0259(5) Uani 1 1 d . . .
C67 C 1.1289(2) 0.98746(15) 0.97450(14) 0.0359(6) Uani 1 1 d . . .
C69 C 0.88802(17) 0.62397(12) 1.17343(11) 0.0269(5) Uani 1 1 d . . .
C70 C 0.88208(19) 0.59786(13) 1.23938(13) 0.0334(5) Uani 1 1 d . . .
C71 C 0.8157(2) 0.52850(14) 1.25068(13) 0.0382(6) Uani 1 1 d . . .
C72 C 0.7498(2) 0.48166(14) 1.19555(15) 0.0398(6) Uani 1 1 d . . .
C73 C 0.74829(19) 0.50532(14) 1.12890(14) 0.0364(6) Uani 1 1 d . . .
C74 C 0.81600(18) 0.57441(13) 1.11952(12) 0.0304(5) Uani 1 1 d . . .
C80 C 0.87781(17) 0.75443(12) 1.13684(11) 0.0256(5) Uani 1 1 d . . .
C81 C 0.83877(17) 0.76827(12) 1.07074(11) 0.0262(5) Uani 1 1 d . . .
C82 C 0.76490(18) 0.80720(13) 1.05886(12) 0.0307(5) Uani 1 1 d . . .
C83 C 0.72615(19) 0.83538(14) 1.11532(13) 0.0363(6) Uani 1 1 d . . .
C84 C 0.7598(2) 0.82225(15) 1.18212(13) 0.0372(6) Uani 1 1 d . . .
C85 C 0.83189(19) 0.78151(13) 1.19123(12) 0.0318(5) Uani 1 1 d . . .
C91 C 1.03319(17) 0.69776(12) 1.08978(11) 0.0236(4) Uani 1 1 d . . .
C92 C 1.09031(17) 0.76278(12) 1.06359(11) 0.0258(5) Uani 1 1 d . . .
C93 C 1.16054(18) 0.76447(13) 1.01600(12) 0.0302(5) Uani 1 1 d . . .
C94 C 1.17912(18) 0.69751(14) 0.99200(12) 0.0325(5) Uani 1 1 d . . .
C95 C 1.12658(18) 0.63147(13) 1.01626(12) 0.0298(5) Uiso 1 1 d . . .
C96 C 1.05606(17) 0.63269(12) 1.06373(11) 0.0264(5) Uani 1 1 d . . .
C102 C 1.05860(17) 0.74886(11) 1.21959(11) 0.0244(4) Uani 1 1 d . . .
C103 C 1.12660(19) 0.70893(12) 1.24612(12) 0.0288(5) Uani 1 1 d . . .
C104 C 1.2124(2) 0.73850(13) 1.29720(13) 0.0360(6) Uani 1 1 d . . .
C105 C 1.2361(2) 0.81354(14) 1.32566(13) 0.0373(6) Uani 1 1 d . . .
C106 C 1.1735(2) 0.85590(12) 1.30098(12) 0.0323(5) Uani 1 1 d . . .
C107 C 1.08884(18) 0.82436(12) 1.24900(11) 0.0277(5) Uani 1 1 d . . .
C114 C 0.3928(3) 0.66243(19) 1.1485(2) 0.0651(9) Uani 1 1 d . . .
C115 C 0.4025(4) 0.6287(3) 1.0879(2) 0.1079(17) Uani 1 1 d . . .
H215 H 0.3441 0.6116 1.0512 0.130 Uiso 1 1 calc R . .
C116 C 0.4985(4) 0.6183(3) 1.0784(3) 0.126(2) Uani 1 1 d . . .
H214 H 0.5076 0.5979 1.0332 0.151 Uiso 1 1 calc R . .
C117 C 0.5767(4) 0.6355(3) 1.1291(5) 0.123(2) Uani 1 1 d . . .
H213 H 0.6402 0.6234 1.1232 0.147 Uiso 1 1 calc R . .
C118 C 0.5649(4) 0.6738(4) 1.1950(4) 0.126(2) Uani 1 1 d . . .
H212 H 0.6224 0.6919 1.2324 0.151 Uiso 1 1 calc R . .
C119 C 0.4700(4) 0.6828(3) 1.2017(2) 0.0909(13) Uani 1 1 d . . .
C121 C 0.4474(3) 0.8504(2) 0.8898(2) 0.0700(10) Uani 1 1 d . . .
C122 C 0.5028(3) 0.9013(2) 0.95690(18) 0.0609(8) Uani 1 1 d . . .
C123 C 0.4714(3) 0.97265(18) 0.96816(16) 0.0527(7) Uani 1 1 d . . .
C124 C 1.4790(12) 0.9622(8) 1.5236(5) 0.351(8) Uani 1 1 d P . .
C125 C 1.6118(10) 0.9722(7) 1.4884(5) 0.310(7) Uani 1 1 d P . .
C126 C 1.6573(7) 0.9727(6) 1.4208(7) 0.300(6) Uani 1 1 d P . .
B68 B 0.9633(2) 0.70603(14) 1.15477(13) 0.0251(5) Uani 1 1 d . . .
H127 H 1.0206(17) 0.7064(11) 0.8043(11) 0.018(5) Uiso 1 1 d . . .
H128 H 1.103(3) 0.736(2) 0.4587(18) 0.077(11) Uiso 1 1 d . . .
H129 H 1.120(3) 0.858(2) 0.4383(19) 0.082(11) Uiso 1 1 d . . .
H130 H 1.062(2) 0.9402(18) 0.5114(15) 0.060(9) Uiso 1 1 d . . .
H131 H 0.9736(18) 0.8954(13) 0.6755(13) 0.031(6) Uiso 1 1 d . . .
H132 H 1.134(3) 0.9901(19) 0.6704(18) 0.074(11) Uiso 1 1 d . . .
H133 H 1.070(2) 1.0214(18) 0.6029(17) 0.066(9) Uiso 1 1 d . . .
H134 H 1.037(2) 1.0259(19) 0.6832(17) 0.069(10) Uiso 1 1 d . . .
H135 H 0.825(2) 0.8850(18) 0.5873(15) 0.051(9) Uiso 1 1 d . . .
H136 H 0.848(2) 0.9621(16) 0.6297(15) 0.051(8) Uiso 1 1 d . . .
H137 H 0.889(2) 0.9558(16) 0.5585(15) 0.045(7) Uiso 1 1 d . . .
H138 H 0.997(2) 0.6410(15) 0.6042(14) 0.044(7) Uiso 1 1 d . . .
H139 H 0.887(3) 0.605(2) 0.494(2) 0.093(13) Uiso 1 1 d . . .
H140 H 0.984(2) 0.6060(15) 0.4552(15) 0.043(8) Uiso 1 1 d . . .
H141 H 0.943(2) 0.5427(19) 0.5078(15) 0.060(9) Uiso 1 1 d . . .
H142 H 1.168(4) 0.651(3) 0.521(3) 0.140(19) Uiso 1 1 d . . .
H143 H 1.129(2) 0.585(2) 0.5789(16) 0.065(9) Uiso 1 1 d . . .
H144 H 1.189(2) 0.6800(18) 0.6057(17) 0.063(9) Uiso 1 1 d . . .
H145 H 1.111(2) 0.8887(17) 0.7871(15) 0.051(8) Uiso 1 1 d . . .
H146 H 1.116(2) 0.8267(16) 0.8430(16) 0.053(8) Uiso 1 1 d . . .
H147 H 1.219(3) 0.8752(17) 0.8179(16) 0.061(9) Uiso 1 1 d . . .
H148 H 1.176(2) 0.7117(16) 0.8054(15) 0.049(8) Uiso 1 1 d . . .
H149 H 1.271(2) 0.7587(16) 0.7689(15) 0.051(8) Uiso 1 1 d . . .
H150 H 1.185(2) 0.6927(17) 0.7242(16) 0.051(8) Uiso 1 1 d . . .
H151 H 1.277(2) 0.8589(15) 0.7102(14) 0.045(7) Uiso 1 1 d . . .
H152 H 1.198(2) 0.8003(17) 0.6403(16) 0.057(9) Uiso 1 1 d . . .
H153 H 1.174(2) 0.8733(17) 0.6708(15) 0.047(8) Uiso 1 1 d . . .
H154 H 0.983(2) 0.6599(16) 0.8946(14) 0.049(8) Uiso 1 1 d . . .
H155 H 0.929(2) 0.5753(19) 0.9193(17) 0.070(9) Uiso 1 1 d . . .
H156 H 0.858(2) 0.6316(15) 0.9009(14) 0.042(7) Uiso 1 1 d . . .
H157 H 0.777(2) 0.4802(14) 0.7550(14) 0.039(7) Uiso 1 1 d . . .
H158 H 0.739(2) 0.5176(15) 0.8183(14) 0.043(7) Uiso 1 1 d . . .
H159 H 0.8221(18) 0.4734(14) 0.8336(12) 0.030(6) Uiso 1 1 d . . .
H160 H 0.994(2) 0.5155(15) 0.8121(13) 0.039(7) Uiso 1 1 d . . .
H161 H 1.050(2) 0.5965(17) 0.7944(14) 0.049(8) Uiso 1 1 d . . .
H162 H 0.973(2) 0.5383(16) 0.7376(16) 0.049(8) Uiso 1 1 d . . .
H163 H 0.537(2) 0.4370(16) 0.6119(15) 0.052(8) Uiso 1 1 d . . .
H164 H 0.427(3) 0.436(2) 0.6946(17) 0.078(11) Uiso 1 1 d . . .
H165 H 0.480(2) 0.5314(14) 0.7970(14) 0.041(7) Uiso 1 1 d . . .
H166 H 0.735(2) 0.6718(14) 0.8383(13) 0.039(7) Uiso 1 1 d . . .
H167 H 0.663(3) 0.560(2) 0.9047(17) 0.073(10) Uiso 1 1 d . . .
H168 H 0.664(2) 0.6488(18) 0.9423(17) 0.060(9) Uiso 1 1 d . . .
H169 H 0.553(2) 0.5934(15) 0.9005(14) 0.045(7) Uiso 1 1 d . . .
H170 H 0.620(3) 0.7494(19) 0.8738(17) 0.072(10) Uiso 1 1 d . . .
H171 H 0.514(3) 0.6821(19) 0.8214(17) 0.073(10) Uiso 1 1 d . . .
H172 H 0.602(2) 0.7285(15) 0.7823(15) 0.043(7) Uiso 1 1 d . . .
H173 H 0.781(2) 0.5765(15) 0.6014(13) 0.038(7) Uiso 1 1 d . . .
H174 H 0.627(4) 0.575(3) 0.522(2) 0.133(17) Uiso 1 1 d . . .
H175 H 0.593(3) 0.479(2) 0.5107(18) 0.078(11) Uiso 1 1 d . . .
H176 H 0.704(3) 0.5232(19) 0.4879(19) 0.073(11) Uiso 1 1 d . . .
H177 H 0.820(3) 0.467(2) 0.638(2) 0.088(13) Uiso 1 1 d . . .
H178 H 0.810(3) 0.4616(19) 0.5582(19) 0.077(11) Uiso 1 1 d . . .
H179 H 0.707(4) 0.415(3) 0.592(3) 0.14(2) Uiso 1 1 d . . .
H180 H 0.378(3) 0.723(2) 0.5287(18) 0.087(11) Uiso 1 1 d . . .
H181 H 0.431(3) 0.745(2) 0.415(2) 0.112(15) Uiso 1 1 d . . .
H182 H 0.590(3) 0.744(2) 0.379(2) 0.080(11) Uiso 1 1 d . . .
H183 H 0.819(2) 0.7497(17) 0.4981(16) 0.057(9) Uiso 1 1 d . . .
H184 H 0.810(3) 0.870(2) 0.4510(19) 0.077(11) Uiso 1 1 d . . .
H185 H 0.746(3) 0.820(2) 0.375(2) 0.106(14) Uiso 1 1 d . . .
H186 H 0.896(3) 0.825(2) 0.402(2) 0.107(14) Uiso 1 1 d . . .
H187 H 0.710(2) 0.6778(17) 0.3605(17) 0.063(9) Uiso 1 1 d . . .
H188 H 0.843(3) 0.688(2) 0.395(2) 0.095(13) Uiso 1 1 d . . .
H189 H 0.723(4) 0.628(3) 0.428(2) 0.128(16) Uiso 1 1 d . . .
H190 H 0.574(2) 0.7095(15) 0.6733(14) 0.044(7) Uiso 1 1 d . . .
H191 H 0.363(3) 0.6234(19) 0.5997(18) 0.080(11) Uiso 1 1 d . . .
H192 H 0.411(3) 0.616(2) 0.683(2) 0.094(13) Uiso 1 1 d . . .
H193 H 0.469(2) 0.5824(17) 0.6083(15) 0.055(8) Uiso 1 1 d . . .
H194 H 0.408(5) 0.746(4) 0.722(4) 0.21(3) Uiso 1 1 d . . .
H195 H 0.386(3) 0.7614(18) 0.6396(17) 0.069(10) Uiso 1 1 d . . .
H196 H 0.501(4) 0.827(3) 0.680(2) 0.127(16) Uiso 1 1 d . . .
H197 H 0.6746(19) 0.8458(14) 0.6863(13) 0.034(7) Uiso 1 1 d . . .
H198 H 0.757(2) 0.9424(15) 0.8662(14) 0.043(7) Uiso 1 1 d . . .
H199 H 0.705(2) 1.0501(17) 0.9018(16) 0.056(8) Uiso 1 1 d . . .
H200 H 0.544(3) 1.041(2) 0.7067(18) 0.074(10) Uiso 1 1 d . . .
H201 H 0.598(2) 0.9386(15) 0.6694(14) 0.039(7) Uiso 1 1 d . . .
H202 H 0.554(4) 1.121(3) 0.871(3) 0.137(19) Uiso 1 1 d . . .
H203 H 0.637(4) 1.164(3) 0.827(3) 0.14(2) Uiso 1 1 d . . .
H204 H 0.528(3) 1.123(2) 0.8043(19) 0.072(13) Uiso 1 1 d . . .
H205 H 0.8543(19) 0.7929(14) 0.8665(12) 0.031(6) Uiso 1 1 d . . .
H206 H 0.9883(17) 0.8522(12) 0.9553(12) 0.021(6) Uiso 1 1 d . . .
H207 H 1.0588(19) 1.0379(15) 0.8585(12) 0.035(7) Uiso 1 1 d . . .
H208 H 0.9225(17) 0.9792(13) 0.7675(12) 0.023(6) Uiso 1 1 d . . .
H209 H 1.197(3) 0.9883(17) 0.9595(16) 0.060(9) Uiso 1 1 d . . .
H210 H 1.131(2) 1.0417(17) 0.9897(14) 0.050(8) Uiso 1 1 d . . .
H211 H 1.122(2) 0.9662(18) 1.0173(18) 0.065(9) Uiso 1 1 d . . .
H216 H 0.464(3) 0.883(2) 0.848(2) 0.097(14) Uiso 1 1 d . . .
H217 H 0.362(3) 0.836(2) 0.886(2) 0.095(12) Uiso 1 1 d . . .
H218 H 0.476(3) 0.807(2) 0.894(2) 0.094(13) Uiso 1 1 d . . .
H219 H 0.592(3) 0.920(2) 0.951(2) 0.098(12) Uiso 1 1 d . . .
H220 H 0.481(3) 0.865(2) 1.002(2) 0.116(15) Uiso 1 1 d . . .
H221 H 0.387(3) 0.9547(19) 0.9767(17) 0.075(10) Uiso 1 1 d . . .
H222 H 0.475(2) 1.0024(18) 0.9196(17) 0.066(9) 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 1.7206(18) . ?
Ti1 N2 1.9940(18) . ?
Ti1 N6 2.0463(17) . ?
Ti1 N52 2.1704(17) . ?
Ti1 C3 2.695(2) . ?
F75 C70 1.348(3) . ?
F76 C71 1.350(3) . ?
F77 C72 1.348(3) . ?
F78 C73 1.347(3) . ?
F79 C74 1.350(3) . ?
F86 C81 1.359(2) . ?
F87 C82 1.347(3) . ?
F88 C83 1.345(3) . ?
F89 C84 1.350(3) . ?
F90 C85 1.356(3) . ?
F97 C92 1.363(2) . ?
F98 C93 1.355(3) . ?
F99 C94 1.348(3) . ?
F100 C95 1.345(3) . ?
F101 C96 1.353(3) . ?
F108 C103 1.351(2) . ?
F109 C104 1.343(3) . ?
F110 C105 1.341(3) . ?
F111 C106 1.351(2) . ?
F112 C107 1.353(2) . ?
F113 C114 1.303(5) . ?
F120 C119 1.410(11) . ?
N2 C3 1.364(3) . ?
N2 C7 1.441(3) . ?
N6 C5 1.326(3) . ?
N6 C27 1.456(3) . ?
N39 C40 1.414(3) . ?
N52 C53 1.293(3) . ?
N52 C61 1.449(3) . ?
C3 C4 1.400(3) . ?
C3 C19 1.569(3) . ?
C4 C5 1.439(3) . ?
C4 H127 0.94(2) . ?
C5 C23 1.560(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.409(3) . ?
C8 C9 1.393(4) . ?
C8 C16 1.528(4) . ?
C9 C10 1.369(5) . ?
C9 H128 0.91(4) . ?
C10 C11 1.376(4) . ?
C10 H129 0.90(4) . ?
C11 C12 1.389(3) . ?
C11 H130 1.00(3) . ?
C12 C13 1.520(3) . ?
C13 C15 1.521(4) . ?
C13 C14 1.535(4) . ?
C13 H131 1.00(2) . ?
C14 H132 1.01(4) . ?
C14 H133 1.03(3) . ?
C14 H134 1.01(3) . ?
C15 H135 0.88(3) . ?
C15 H136 1.00(3) . ?
C15 H137 0.95(3) . ?
C16 C17 1.520(4) . ?
C16 C18 1.531(4) . ?
C16 H138 1.03(3) . ?
C17 H139 0.94(4) . ?
C17 H140 0.95(3) . ?
C17 H141 1.05(3) . ?
C18 H142 1.02(5) . ?
C18 H143 1.05(3) . ?
C18 H144 1.06(3) . ?
C19 C22 1.531(4) . ?
C19 C20 1.536(3) . ?
C19 C21 1.540(3) . ?
C20 H145 1.00(3) . ?
C20 H146 1.01(3) . ?
C20 H147 0.94(3) . ?
C21 H148 1.02(3) . ?
C21 H149 0.92(3) . ?
C21 H150 0.98(3) . ?
C22 H151 1.02(3) . ?
C22 H152 1.02(3) . ?
C22 H153 0.90(3) . ?
C23 C25 1.535(3) . ?
C23 C24 1.537(3) . ?
C23 C26 1.545(3) . ?
C24 H154 1.01(3) . ?
C24 H155 1.04(3) . ?
C24 H156 0.97(3) . ?
C25 H157 1.00(3) . ?
C25 H158 0.94(3) . ?
C25 H159 0.97(2) . ?
C26 H160 0.93(3) . ?
C26 H161 0.96(3) . ?
C26 H162 0.95(3) . ?
C27 C28 1.399(3) . ?
C27 C32 1.416(3) . ?
C28 C29 1.397(4) . ?
C28 C36 1.511(4) . ?
C29 C30 1.375(4) . ?
C29 H163 0.96(3) . ?
C30 C31 1.385(4) . ?
C30 H164 1.00(4) . ?
C31 C32 1.388(3) . ?
C31 H165 1.00(3) . ?
C32 C33 1.531(3) . ?
C33 C35 1.526(4) . ?
C33 C34 1.535(4) . ?
C33 H166 1.02(3) . ?
C34 H167 1.09(3) . ?
C34 H168 0.97(3) . ?
C34 H169 1.05(3) . ?
C35 H170 1.07(3) . ?
C35 H171 1.10(3) . ?
C35 H172 0.99(3) . ?
C36 C38 1.528(4) . ?
C36 C37 1.532(4) . ?
C36 H173 0.97(3) . ?
C37 H174 1.08(5) . ?
C37 H175 1.03(4) . ?
C37 H176 0.98(4) . ?
C38 H177 0.99(4) . ?
C38 H178 0.98(4) . ?
C38 H179 0.99(5) . ?
C40 C45 1.409(4) . ?
C40 C41 1.423(4) . ?
C41 C42 1.391(4) . ?
C41 C49 1.529(4) . ?
C42 C43 1.382(5) . ?
C42 H180 1.13(4) . ?
C43 C44 1.356(5) . ?
C43 H181 0.91(4) . ?
C44 C45 1.405(4) . ?
C44 H182 1.00(4) . ?
C45 C46 1.487(4) . ?
C46 C47 1.544(4) . ?
C46 C48 1.550(4) . ?
C46 H183 0.95(3) . ?
C47 H184 1.00(4) . ?
C47 H185 1.16(4) . ?
C47 H186 1.22(4) . ?
C48 H187 1.05(3) . ?
C48 H188 1.08(4) . ?
C48 H189 1.12(5) . ?
C49 C50 1.531(4) . ?
C49 C51 1.539(4) . ?
C49 H190 1.05(3) . ?
C50 H191 1.04(4) . ?
C50 H192 1.04(4) . ?
C50 H193 1.15(3) . ?
C51 H194 1.16(7) . ?
C51 H195 1.00(3) . ?
C51 H196 1.19(5) . ?
C53 C54 1.460(3) . ?
C53 H197 0.93(3) . ?
C54 C59 1.395(3) . ?
C54 C55 1.401(3) . ?
C55 C56 1.384(3) . ?
C55 H198 1.03(3) . ?
C56 C57 1.378(4) . ?
C56 H199 0.98(3) . ?
C57 C58 1.383(4) . ?
C57 C60 1.518(4) . ?
C58 C59 1.382(4) . ?
C58 H200 0.96(3) . ?
C59 H201 0.92(3) . ?
C60 H202 0.92(5) . ?
C60 H203 0.79(6) . ?
C60 H204 0.94(4) . ?
C61 C62 1.389(3) . ?
C61 C66 1.394(3) . ?
C62 C63 1.378(3) . ?
C62 H205 0.91(2) . ?
C63 C64 1.387(3) . ?
C63 H206 0.91(2) . ?
C64 C65 1.392(3) . ?
C64 C67 1.503(3) . ?
C65 C66 1.381(3) . ?
C65 H207 0.93(3) . ?
C66 H208 0.91(2) . ?
C67 H209 0.98(3) . ?
C67 H210 1.01(3) . ?
C67 H211 0.94(3) . ?
C69 C70 1.389(3) . ?
C69 C74 1.398(3) . ?
C69 B68 1.655(3) . ?
C70 C71 1.385(3) . ?
C71 C72 1.360(4) . ?
C72 C73 1.380(4) . ?
C73 C74 1.378(3) . ?
C80 C81 1.383(3) . ?
C80 C85 1.392(3) . ?
C80 B68 1.657(3) . ?
C81 C82 1.382(3) . ?
C82 C83 1.375(3) . ?
C83 C84 1.369(3) . ?
C84 C85 1.380(3) . ?
C91 C96 1.389(3) . ?
C91 C92 1.392(3) . ?
C91 B68 1.657(3) . ?
C92 C93 1.372(3) . ?
C93 C94 1.381(3) . ?
C94 C95 1.369(3) . ?
C95 C96 1.381(3) . ?
C102 C107 1.390(3) . ?
C102 C103 1.397(3) . ?
C102 B68 1.643(3) . ?
C103 C104 1.368(3) . ?
C104 C105 1.383(3) . ?
C105 C106 1.366(3) . ?
C106 C107 1.373(3) . ?
C114 C115 1.308(5) . ?
C114 C119 1.312(5) . ?
C115 C116 1.374(6) . ?
C115 H215 0.9500 . ?
C116 C117 1.290(8) . ?
C116 H214 0.9500 . ?
C117 C118 1.442(8) . ?
C117 H213 0.9500 . ?
C118 C119 1.339(7) . ?
C118 H212 0.9500 . ?
C121 C122 1.511(5) . ?
C121 H216 1.05(4) . ?
C121 H217 1.09(4) . ?
C121 H218 0.98(4) . ?
C122 C123 1.496(5) . ?
C122 H219 1.16(4) . ?
C122 H220 1.15(4) . ?
C123 C123 1.499(6) 2_677 ?
C123 H221 1.12(3) . ?
C123 H222 1.11(3) . ?
C124 C124 1.72(2) 2_878 ?
C124 C125 1.927(19) . ?
C124 C125 1.946(18) 2_878 ?
C125 C126 1.487(13) . ?
C125 C124 1.946(18) 2_878 ?
