#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100419.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_7100419
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         'C55 H81 N4 Ti, C24 B F20'
_chemical_formula_sum            'C79 H81 B F20 N4 Ti'
_chemical_formula_weight         1525.19
_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                94.190(4)
_cell_angle_beta                 106.094(4)
_cell_angle_gamma                93.621(4)
_cell_formula_units_Z            2
_cell_length_a                   12.6445(17)
_cell_length_b                   17.067(2)
_cell_length_c                   17.378(2)
_cell_measurement_temperature    123(2)
_cell_volume                     3580.0(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.415
_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               7100419
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 0.95472(5) 0.82246(4) 0.76274(4) 0.01782(16) Uani 1 1 d . . .
N2 N 1.1091(2) 0.84111(18) 0.74609(17) 0.0199(7) Uani 1 1 d . . .
C3 C 1.1667(3) 0.7829(2) 0.7775(2) 0.0215(9) Uani 1 1 d . . .
C4 C 1.1126(3) 0.7186(2) 0.8058(2) 0.0223(9) Uani 1 1 d . . .
C5 C 1.0088(3) 0.6763(2) 0.7791(2) 0.0178(8) Uani 1 1 d . . .
N6 N 0.9238(2) 0.70816(17) 0.72686(16) 0.0174(7) Uani 1 1 d . . .
C7 C 1.1543(3) 0.9104(2) 0.7190(2) 0.0217(9) Uani 1 1 d . . .
C8 C 1.1332(3) 0.9144(2) 0.6363(2) 0.0267(9) Uani 1 1 d . . .
C9 C 1.1797(3) 0.9809(3) 0.6104(3) 0.0323(10) Uani 1 1 d . . .
C10 C 1.2405(3) 1.0413(3) 0.6647(3) 0.0346(11) Uani 1 1 d . . .
C11 C 1.2558(3) 1.0367(3) 0.7447(3) 0.0314(10) Uani 1 1 d . . .
C12 C 1.2153(3) 0.9721(2) 0.7746(2) 0.0270(10) Uani 1 1 d . . .
C13 C 1.2438(3) 0.9730(3) 0.8659(3) 0.0297(10) Uani 1 1 d . . .
C14 C 1.3678(3) 0.9914(3) 0.9074(3) 0.0401(12) Uani 1 1 d . . .
C15 C 1.1822(4) 1.0337(3) 0.9018(3) 0.0391(12) Uani 1 1 d . . .
C16 C 1.0675(3) 0.8504(3) 0.5726(2) 0.0316(10) Uani 1 1 d . . .
C17 C 0.9825(4) 0.8844(3) 0.5062(3) 0.0420(12) Uani 1 1 d . . .
C18 C 1.1432(5) 0.8016(4) 0.5375(4) 0.0539(14) Uani 1 1 d . . .
C19 C 1.2920(3) 0.7730(2) 0.7879(3) 0.0322(10) Uani 1 1 d . . .
C20 C 1.3532(4) 0.7773(3) 0.8773(3) 0.0432(13) Uani 1 1 d . . .
C21 C 1.3522(3) 0.8316(3) 0.7479(3) 0.0387(12) Uani 1 1 d . . .
C22 C 1.2977(4) 0.6898(3) 0.7479(4) 0.0420(13) Uani 1 1 d . . .
C23 C 0.9973(3) 0.5975(2) 0.8185(2) 0.0231(9) Uani 1 1 d . . .
C24 C 1.1067(3) 0.5583(3) 0.8414(3) 0.0304(10) Uani 1 1 d . . .
C25 C 0.9102(3) 0.5339(3) 0.7675(3) 0.0266(10) Uani 1 1 d . . .
C26 C 0.9668(4) 0.6196(3) 0.8966(3) 0.0335(11) Uani 1 1 d . . .
C27 C 0.8296(3) 0.6619(2) 0.6735(2) 0.0196(8) Uani 1 1 d . . .
C28 C 0.8399(3) 0.6232(2) 0.6018(2) 0.0224(9) Uani 1 1 d . . .
C29 C 0.7505(3) 0.5759(3) 0.5531(3) 0.0330(10) Uani 1 1 d . . .
C30 C 0.6511(3) 0.5703(3) 0.5719(3) 0.0369(11) Uani 1 1 d . . .
C31 C 0.6396(3) 0.6110(3) 0.6388(3) 0.0336(11) Uani 1 1 d . . .
C32 C 0.7273(3) 0.6577(2) 0.6920(2) 0.0216(8) Uani 1 1 d . . .
C33 C 0.7101(3) 0.6988(2) 0.7674(2) 0.0251(9) Uani 1 1 d . . .
C34 C 0.6613(4) 0.6413(3) 0.8135(3) 0.0392(12) Uani 1 1 d . . .
C35 C 0.6363(3) 0.7669(3) 0.7485(3) 0.0309(10) Uani 1 1 d . . .
C36 C 0.9458(3) 0.6340(2) 0.5768(2) 0.0259(9) Uani 1 1 d . . .
C37 C 1.0252(3) 0.5707(3) 0.6051(3) 0.0314(10) Uani 1 1 d . . .
C38 C 0.9239(4) 0.6347(3) 0.4859(3) 0.0417(12) Uani 1 1 d . . .
N39 N 0.8673(2) 0.87773(17) 0.69864(16) 0.0183(7) Uani 1 1 d . . .
C40 C 0.8028(3) 0.9297(2) 0.6499(2) 0.0207(8) Uani 1 1 d . . .
C41 C 0.7108(3) 0.8994(2) 0.5842(2) 0.0237(9) Uani 1 1 d . . .
C42 C 0.6514(3) 0.9532(3) 0.5368(3) 0.0311(10) Uani 1 1 d . . .
C43 C 0.6782(3) 1.0335(3) 0.5523(3) 0.0325(10) Uani 1 1 d . . .
C44 C 0.7667(3) 1.0619(3) 0.6169(3) 0.0305(10) Uani 1 1 d . . .
C45 C 0.8310(3) 1.0117(2) 0.6657(2) 0.0232(9) Uani 1 1 d . . .
C46 C 0.9244(3) 1.0470(2) 0.7362(2) 0.0244(9) Uani 1 1 d . . .
C47 C 0.8807(4) 1.0748(3) 0.8070(3) 0.0428(13) Uani 1 1 d . . .
C48 C 0.9965(4) 1.1134(3) 0.7182(3) 0.0389(12) Uani 1 1 d . . .
C49 C 0.6762(3) 0.8126(2) 0.5637(2) 0.0261(9) Uani 1 1 d . . .
C50 C 0.5506(3) 0.7946(3) 0.5423(3) 0.0324(11) Uani 1 1 d . . .
C51 C 0.7197(4) 0.7789(3) 0.4972(3) 0.0350(11) Uani 1 1 d . . .
C52 C 0.9625(3) 0.8814(3) 0.8901(3) 0.0319(11) Uani 1 1 d . . .
C53 C 0.8522(4) 0.8751(3) 0.8899(3) 0.0412(12) Uani 1 1 d . . .
C54 C 0.8157(3) 0.8254(3) 0.9396(3) 0.0384(11) Uani 1 1 d . . .
C55 C 0.8912(3) 0.7872(3) 0.9970(2) 0.0346(10) Uani 1 1 d . . .
C56 C 1.0036(3) 0.7998(3) 1.0014(2) 0.0317(10) Uani 1 1 d . . .
C57 C 1.0385(3) 0.8463(3) 0.9505(2) 0.0277(10) Uani 1 1 d . . .
N58 N 0.8567(3) 0.7402(2) 1.0467(2) 0.0413(10) Uani 1 1 d . . .
C59 C 0.7421(3) 0.7304(3) 1.0483(3) 0.0508(13) Uani 1 1 d . . .
H183 H 0.7187 0.7815 1.0634 0.076 Uiso 1 1 calc R . .
H182 H 0.7352 0.6934 1.0876 0.076 Uiso 1 1 calc R . .
H181 H 0.6951 0.7095 0.9948 0.076 Uiso 1 1 calc R . .
C60 C 0.9371(4) 0.6988(3) 1.1054(3) 0.0517(13) Uani 1 1 d . . .
H186 H 0.9781 0.6662 1.0770 0.078 Uiso 1 1 calc R . .
H184 H 0.8977 0.6651 1.1337 0.078 Uiso 1 1 calc R . .
H185 H 0.9888 0.7376 1.1444 0.078 Uiso 1 1 calc R . .
B61 B 0.4301(3) 0.6879(3) 0.2061(3) 0.0241(10) Uani 1 1 d . . .
C62 C 0.3586(3) 0.6676(2) 0.2709(2) 0.0289(10) Uani 1 1 d . . .
C63 C 0.2469(3) 0.6749(3) 0.2492(2) 0.0330(10) Uani 1 1 d . . .
C64 C 0.1783(3) 0.6628(2) 0.2994(3) 0.0335(10) Uani 1 1 d . . .
C65 C 0.2259(3) 0.6431(3) 0.3743(2) 0.0334(10) Uani 1 1 d . . .
C66 C 0.3349(3) 0.6364(2) 0.4015(2) 0.0338(10) Uani 1 1 d . . .
C67 C 0.4017(3) 0.6498(2) 0.3501(2) 0.0270(9) Uani 1 1 d . . .
F68 F 0.19676(15) 0.69538(14) 0.17383(14) 0.0372(6) Uani 1 1 d . . .
F69 F 0.07012(18) 0.67015(16) 0.27129(16) 0.0523(7) Uani 1 1 d . . .
F70 F 0.1597(2) 0.62861(16) 0.42298(15) 0.0526(7) Uani 1 1 d . . .
F71 F 0.38063(19) 0.61817(15) 0.47615(13) 0.0450(7) Uani 1 1 d . . .
F72 F 0.50825(17) 0.64290(14) 0.38245(12) 0.0373(6) Uani 1 1 d . . .
C73 C 0.4187(3) 0.7824(2) 0.1977(2) 0.0212(9) Uani 1 1 d . . .
C74 C 0.4644(3) 0.8370(2) 0.2644(2) 0.0268(9) Uani 1 1 d . . .
C75 C 0.4574(3) 0.9181(2) 0.2657(2) 0.0283(10) Uani 1 1 d . . .
C76 C 0.4009(3) 0.9478(2) 0.1969(3) 0.0329(10) Uani 1 1 d . . .
C77 C 0.3530(3) 0.8978(3) 0.1294(2) 0.0312(10) Uani 1 1 d . . .
C78 C 0.3608(3) 0.8176(2) 0.1310(2) 0.0276(10) Uani 1 1 d . . .
F79 F 0.52096(16) 0.81114(13) 0.33460(12) 0.0320(6) Uani 1 1 d . . .
F80 F 0.50333(17) 0.96575(14) 0.33300(14) 0.0384(6) Uani 1 1 d . . .
F81 F 0.39128(17) 1.02644(14) 0.19496(15) 0.0453(7) Uani 1 1 d . . .
F82 F 0.29276(17) 0.92665(14) 0.06195(14) 0.0435(7) Uani 1 1 d . . .
F83 F 0.30587(16) 0.77313(13) 0.06144(13) 0.0342(6) Uani 1 1 d . . .
C84 C 0.5594(3) 0.6643(2) 0.2386(2) 0.0200(8) Uani 1 1 d . . .
C85 C 0.5793(3) 0.5883(2) 0.2567(2) 0.0226(9) Uani 1 1 d . . .
C86 C 0.6825(3) 0.5602(2) 0.2780(2) 0.0266(9) Uani 1 1 d . . .
C87 C 0.7740(3) 0.6111(2) 0.2832(2) 0.0272(9) Uani 1 1 d . . .
C88 C 0.7600(3) 0.6862(2) 0.2664(2) 0.0226(9) Uani 1 1 d . . .
C89 C 0.6547(3) 0.7120(2) 0.2446(2) 0.0217(8) Uani 1 1 d . . .
F90 F 0.49282(16) 0.53498(13) 0.25182(12) 0.0312(5) Uani 1 1 d . . .
F91 F 0.69444(18) 0.48538(14) 0.29575(13) 0.0406(6) Uani 1 1 d . . .
F92 F 0.87515(16) 0.58415(14) 0.30249(13) 0.0352(6) Uani 1 1 d . . .
F93 F 0.84819(15) 0.73649(13) 0.27014(13) 0.0350(6) Uani 1 1 d . . .
F94 F 0.64996(15) 0.78758(13) 0.22614(13) 0.0303(5) Uani 1 1 d . . .
C95 C 0.3898(3) 0.6328(2) 0.1184(2) 0.0213(9) Uani 1 1 d . . .
C96 C 0.3168(3) 0.5652(2) 0.0977(2) 0.0237(9) Uani 1 1 d . . .
C97 C 0.3006(3) 0.5159(2) 0.0290(2) 0.0238(9) Uani 1 1 d . . .
C98 C 0.3584(3) 0.5312(2) -0.0251(2) 0.0253(9) Uani 1 1 d . . .
C99 C 0.4315(3) 0.5981(2) -0.0092(2) 0.0254(9) Uani 1 1 d . . .
C100 C 0.4439(3) 0.6469(2) 0.0603(2) 0.0230(9) Uani 1 1 d . . .
F101 F 0.25692(16) 0.54365(13) 0.14741(12) 0.0303(5) Uani 1 1 d . . .
F102 F 0.22766(16) 0.45124(13) 0.01320(12) 0.0337(6) Uani 1 1 d . . .
F103 F 0.34502(17) 0.48307(14) -0.09217(12) 0.0351(6) Uani 1 1 d . . .
F104 F 0.48953(16) 0.61490(14) -0.06108(12) 0.0331(6) Uani 1 1 d . . .
F105 F 0.51678(15) 0.71118(13) 0.07189(12) 0.0285(5) Uani 1 1 d . . .
H106 H 1.169(3) 0.692(2) 0.847(2) 0.041(11) Uiso 1 1 d . . .
H107 H 1.169(2) 0.9820(19) 0.5562(18) 0.009(9) Uiso 1 1 d . . .
H108 H 1.266(2) 1.081(2) 0.6407(18) 0.011(9) Uiso 1 1 d . . .
H109 H 1.297(3) 1.076(2) 0.781(2) 0.021(10) Uiso 1 1 d . . .
H110 H 1.221(2) 0.927(2) 0.8795(18) 0.010(9) Uiso 1 1 d . . .
H111 H 1.415(3) 0.959(3) 0.884(2) 0.053(14) Uiso 1 1 d . . .
H112 H 1.384(3) 0.985(2) 0.962(2) 0.043(14) Uiso 1 1 d . . .
H113 H 1.396(3) 1.046(2) 0.8939(19) 0.022(10) Uiso 1 1 d . . .
H114 H 1.194(4) 1.031(3) 0.958(3) 0.062(16) Uiso 1 1 d . . .
H115 H 1.207(3) 1.085(2) 0.888(2) 0.028(11) Uiso 1 1 d . . .
H116 H 1.103(4) 1.026(3) 0.878(3) 0.065(15) Uiso 1 1 d . . .
H117 H 1.027(2) 0.813(2) 0.5973(17) 0.012(9) Uiso 1 1 d . . .
H118 H 0.943(4) 0.837(3) 0.464(3) 0.092(19) Uiso 1 1 d . . .
H119 H 1.018(3) 0.910(2) 0.473(2) 0.031(11) Uiso 1 1 d . . .
H120 H 0.939(4) 0.907(3) 0.535(3) 0.065(17) Uiso 1 1 d . . .
H121 H 1.197(4) 0.837(3) 0.522(3) 0.077(18) Uiso 1 1 d . . .
H122 H 1.094(4) 0.773(3) 0.488(3) 0.077(18) Uiso 1 1 d . . .
H123 H 1.189(3) 0.768(3) 0.579(2) 0.044(13) Uiso 1 1 d . . .
H124 H 1.430(4) 0.774(3) 0.886(2) 0.056(14) Uiso 1 1 d . . .
H125 H 1.333(3) 0.736(3) 0.907(2) 0.032(12) Uiso 1 1 d . . .
H126 H 1.348(3) 0.821(3) 0.909(2) 0.050(16) Uiso 1 1 d . . .
H127 H 1.364(3) 0.890(3) 0.776(2) 0.041(12) Uiso 1 1 d . . .
H128 H 1.320(3) 0.836(2) 0.688(2) 0.044(13) Uiso 1 1 d . . .
H129 H 1.421(4) 0.815(3) 0.753(3) 0.097(19) Uiso 1 1 d . . .
H130 H 1.255(3) 0.684(2) 0.688(2) 0.041(13) Uiso 1 1 d . . .
H131 H 1.376(4) 0.677(3) 0.759(2) 0.060(14) Uiso 1 1 d . . .
H132 H 1.270(4) 0.647(3) 0.777(3) 0.069(16) Uiso 1 1 d . . .
H133 H 1.165(3) 0.588(2) 0.883(2) 0.037(12) Uiso 1 1 d . . .
H134 H 1.130(3) 0.548(2) 0.7975(19) 0.012(10) Uiso 1 1 d . . .
H135 H 1.087(3) 0.509(2) 0.8654(19) 0.021(10) Uiso 1 1 d . . .
H136 H 0.914(3) 0.522(2) 0.715(2) 0.015(9) Uiso 1 1 d . . .
H137 H 0.914(3) 0.496(2) 0.800(2) 0.037(12) Uiso 1 1 d . . .
H138 H 0.826(3) 0.551(2) 0.7620(19) 0.029(10) Uiso 1 1 d . . .
H139 H 0.958(3) 0.569(3) 0.925(2) 0.054(13) Uiso 1 1 d . . .
H140 H 0.895(3) 0.647(2) 0.887(2) 0.039(11) Uiso 1 1 d . . .
H141 H 1.027(3) 0.654(2) 0.9310(19) 0.015(9) Uiso 1 1 d . . .
H142 H 0.758(3) 0.544(2) 0.504(2) 0.035(11) Uiso 1 1 d . . .
H143 H 0.594(3) 0.543(2) 0.536(2) 0.038(12) Uiso 1 1 d . . .
H144 H 0.579(3) 0.606(2) 0.650(2) 0.037(12) Uiso 1 1 d . . .
H145 H 0.779(2) 0.720(2) 0.8027(18) 0.014(9) Uiso 1 1 d . . .
H146 H 0.708(3) 0.591(3) 0.828(2) 0.062(14) Uiso 1 1 d . . .
H147 H 0.594(4) 0.629(3) 0.793(3) 0.067(18) Uiso 1 1 d . . .
H148 H 0.663(3) 0.669(2) 0.866(2) 0.035(12) Uiso 1 1 d . . .
H149 H 0.563(3) 0.746(2) 0.7091(19) 0.019(9) Uiso 1 1 d . . .
H150 H 0.625(3) 0.792(2) 0.798(2) 0.032(11) Uiso 1 1 d . . .
H151 H 0.675(3) 0.811(2) 0.725(2) 0.039(12) Uiso 1 1 d . . .
H152 H 0.983(2) 0.679(2) 0.5994(18) 0.013(9) Uiso 1 1 d . . .
H153 H 1.047(2) 0.5711(19) 0.6624(19) 0.010(9) Uiso 1 1 d . . .
H154 H 1.089(3) 0.579(3) 0.583(2) 0.054(13) Uiso 1 1 d . . .
H155 H 0.985(3) 0.512(3) 0.585(2) 0.039(12) Uiso 1 1 d . . .
H156 H 0.993(3) 0.648(2) 0.473(2) 0.033(11) Uiso 1 1 d . . .
H157 H 0.890(3) 0.584(3) 0.461(2) 0.043(14) Uiso 1 1 d . . .
H158 H 0.864(3) 0.672(3) 0.465(2) 0.047(13) Uiso 1 1 d . . .
H159 H 0.595(3) 0.931(2) 0.493(2) 0.029(11) Uiso 1 1 d . . .
H160 H 0.642(3) 1.071(2) 0.5149(19) 0.023(10) Uiso 1 1 d . . .
H161 H 0.786(3) 1.115(2) 0.6273(19) 0.016(10) Uiso 1 1 d . . .
H162 H 0.971(2) 1.008(2) 0.7519(17) 0.011(9) Uiso 1 1 d . . .
H163 H 0.838(3) 1.115(2) 0.7847(18) 0.012(9) Uiso 1 1 d . . .
H164 H 0.939(4) 1.097(3) 0.853(3) 0.081(18) Uiso 1 1 d . . .
H165 H 0.828(3) 1.033(3) 0.821(2) 0.058(14) Uiso 1 1 d . . .
H166 H 0.959(4) 1.162(3) 0.702(3) 0.066(15) Uiso 1 1 d . . .
H167 H 1.020(3) 1.095(2) 0.670(2) 0.022(10) Uiso 1 1 d . . .
H168 H 1.069(4) 1.132(3) 0.767(3) 0.065(15) Uiso 1 1 d . . .
H169 H 0.703(2) 0.788(2) 0.6072(18) 0.011(9) Uiso 1 1 d . . .
H170 H 0.519(3) 0.821(2) 0.583(2) 0.034(12) Uiso 1 1 d . . .
H171 H 0.524(3) 0.741(3) 0.538(2) 0.043(13) Uiso 1 1 d . . .
H172 H 0.516(3) 0.814(2) 0.491(2) 0.027(10) Uiso 1 1 d . . .
H173 H 0.695(3) 0.805(2) 0.448(2) 0.028(11) Uiso 1 1 d . . .
H174 H 0.689(3) 0.717(3) 0.483(2) 0.058(14) Uiso 1 1 d . . .
H175 H 0.798(3) 0.783(2) 0.511(2) 0.036(11) Uiso 1 1 d . . .
H176 H 0.982(3) 0.918(2) 0.870(2) 0.034(13) Uiso 1 1 d . . .
H177 H 0.800(4) 0.897(3) 0.843(3) 0.074(16) Uiso 1 1 d . . .
H178 H 0.724(3) 0.816(3) 0.936(2) 0.056(13) Uiso 1 1 d . . .
H179 H 1.057(3) 0.773(2) 1.046(2) 0.039(11) Uiso 1 1 d . . .
H180 H 1.112(3) 0.857(2) 0.954(2) 0.045(12) 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 1.719(3) . ?
Ti1 N6 1.984(3) . ?
Ti1 N2 2.060(3) . ?
Ti1 C52 2.337(5) . ?
Ti1 C5 2.642(4) . ?
N2 C3 1.329(4) . ?
N2 C7 1.446(4) . ?
C3 C4 1.443(5) . ?
C3 C19 1.566(4) . ?
C4 C5 1.397(5) . ?
C4 H106 1.01(4) . ?
C5 N6 1.371(4) . ?
C5 C23 1.570(5) . ?
N6 C27 1.437(4) . ?
C7 C8 1.395(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.405(5) . ?
C8 C16 1.520(5) . ?
C9 C10 1.378(6) . ?
C9 H107 0.92(3) . ?
C10 C11 1.359(6) . ?
C10 H108 0.91(3) . ?
C11 C12 1.380(5) . ?
C11 H109 0.91(3) . ?
C12 C13 1.526(6) . ?
C13 C15 1.532(6) . ?
C13 C14 1.534(5) . ?
C13 H110 0.90(3) . ?
C14 H111 0.98(4) . ?
C14 H112 0.93(4) . ?
C14 H113 1.05(4) . ?
C15 H114 0.94(4) . ?
C15 H115 0.97(4) . ?
C15 H116 0.96(4) . ?
C16 C17 1.521(6) . ?
C16 C18 1.527(6) . ?
C16 H117 0.98(3) . ?
C17 H118 1.04(6) . ?
C17 H119 0.95(4) . ?
C17 H120 0.93(5) . ?
C18 H121 0.99(5) . ?
C18 H122 0.99(5) . ?
C18 H123 1.02(4) . ?
C19 C20 1.525(6) . ?
C19 C21 1.536(6) . ?
C19 C22 1.550(6) . ?
C20 H124 0.95(4) . ?
C20 H125 0.97(4) . ?
C20 H126 0.92(5) . ?
C21 H127 1.06(4) . ?
C21 H128 1.01(4) . ?
C21 H129 0.92(5) . ?
C22 H130 1.02(4) . ?
C22 H131 0.99(4) . ?
C22 H132 1.02(5) . ?
C23 C25 1.531(5) . ?
C23 C26 1.538(5) . ?
C23 C24 1.540(5) . ?
C24 H133 0.97(4) . ?
C24 H134 0.90(3) . ?
C24 H135 1.01(4) . ?
C25 H136 0.93(3) . ?
C25 H137 0.88(4) . ?
C25 H138 1.10(3) . ?
C26 H139 1.04(4) . ?
C26 H140 1.03(4) . ?
C26 H141 0.96(3) . ?
C27 C28 1.408(5) . ?
C27 C32 1.415(4) . ?
C28 C29 1.378(5) . ?
C28 C36 1.523(5) . ?
C29 C30 1.383(6) . ?
C29 H142 1.01(4) . ?
C30 C31 1.358(6) . ?
C30 H143 0.89(4) . ?
C31 C32 1.390(5) . ?
C31 H144 0.84(4) . ?
C32 C33 1.517(5) . ?
C33 C34 1.515(6) . ?
C33 C35 1.534(5) . ?
C33 H145 0.95(3) . ?
C34 H146 1.08(5) . ?
C34 H147 0.83(4) . ?
C34 H148 1.00(4) . ?
C35 H149 1.02(3) . ?
C35 H150 0.98(4) . ?
C35 H151 1.05(4) . ?
C36 C38 1.527(6) . ?
C36 C37 1.535(5) . ?
C36 H152 0.88(3) . ?
C37 H153 0.96(3) . ?
C37 H154 1.00(4) . ?
C37 H155 1.09(4) . ?
C38 H156 0.98(4) . ?
C38 H157 0.95(4) . ?
C38 H158 1.03(4) . ?
N39 C40 1.410(4) . ?
C40 C45 1.411(5) . ?
C40 C41 1.422(5) . ?
C41 C42 1.393(5) . ?
C41 C49 1.507(5) . ?
C42 C43 1.380(6) . ?
C42 H159 0.93(3) . ?
C43 C44 1.380(6) . ?
C43 H160 0.99(3) . ?
C44 C45 1.388(5) . ?
C44 H161 0.91(3) . ?
C45 C46 1.503(5) . ?
C46 C48 1.514(6) . ?
C46 C47 1.539(6) . ?
C46 H162 0.93(3) . ?
C47 H163 0.93(3) . ?
C47 H164 0.96(5) . ?
C47 H165 1.03(5) . ?
C48 H166 1.00(5) . ?
C48 H167 1.00(3) . ?
C48 H168 1.07(4) . ?
C49 C51 1.505(6) . ?
C49 C50 1.532(5) . ?
C49 H169 0.89(3) . ?
C50 H170 1.00(4) . ?
C50 H171 0.94(4) . ?
C50 H172 0.97(3) . ?
C51 H173 0.98(3) . ?
C51 H174 1.09(5) . ?
C51 H175 0.94(4) . ?
C52 C53 1.392(6) . ?
C52 C57 1.411(5) . ?
C52 H176 0.80(4) . ?
C53 C54 1.398(6) . ?
C53 H177 1.02(4) . ?
C54 C55 1.406(6) . ?
C54 H178 1.14(4) . ?
C55 N58 1.358(5) . ?
C55 C56 1.404(5) . ?
C56 C57 1.373(6) . ?
C56 H179 1.03(3) . ?
C57 H180 0.92(4) . ?
N58 C59 1.456(5) . ?
N58 C60 1.483(5) . ?
C59 H183 0.9800 . ?
C59 H182 0.9800 . ?
C59 H181 0.9800 . ?
C60 H186 0.9800 . ?
C60 H184 0.9800 . ?
C60 H185 0.9800 . ?
B61 C73 1.643(6) . ?
B61 C84 1.660(5) . ?
B61 C95 1.664(6) . ?
B61 C62 1.670(6) . ?
C62 C63 1.373(5) . ?
C62 C67 1.396(5) . ?
C63 F68 1.369(4) . ?
C63 C64 1.407(5) . ?
C64 F69 1.336(4) . ?
C64 C65 1.351(5) . ?
C65 C66 1.342(5) . ?
C65 F70 1.369(4) . ?
C66 F71 1.334(4) . ?
C66 C67 1.410(5) . ?
C67 F72 1.325(4) . ?
C73 C78 1.388(5) . ?
C73 C74 1.396(5) . ?
C74 F79 1.352(4) . ?
C74 C75 1.392(5) . ?
C75 F80 1.338(4) . ?
C75 C76 1.362(5) . ?
C76 F81 1.358(4) . ?
C76 C77 1.366(6) . ?
C77 F82 1.355(4) . ?
C77 C78 1.380(5) . ?
C78 F83 1.362(4) . ?
C84 C85 1.380(5) . ?
C84 C89 1.386(5) . ?
C85 F90 1.357(4) . ?
C85 C86 1.381(5) . ?
C86 F91 1.344(4) . ?
C86 C87 1.380(5) . ?
C87 C88 1.348(5) . ?
C87 F92 1.349(4) . ?
C88 F93 1.347(4) . ?
C88 C89 1.388(5) . ?
C89 F94 1.352(4) . ?
C95 C96 1.390(5) . ?
C95 C100 1.394(5) . ?
C96 F101 1.352(4) . ?
C96 C97 1.368(5) . ?
C97 F102 1.353(4) . ?
C97 C98 1.370(5) . ?
C98 F103 1.340(4) . ?
C98 C99 1.384(5) . ?
C99 F104 1.346(4) . ?
C99 C100 1.382(5) . ?
C100 F105 1.353(4) . ?
