#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178755 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100937.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_4100937
loop_
_publ_author_name
'Hiremath, Rupa'
'Swift, Jennifer A.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C53 H75 F N3 Ti, C24 B F20'
_chemical_formula_sum            'C77 H75 B F21 N3 Ti'
_chemical_formula_weight         1500.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.453(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.051(13)
_cell_length_b                   18.123(11)
_cell_length_c                   20.631(11)
_cell_measurement_temperature    293(2)
_cell_volume                     7490(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.330
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.768717(16) 0.220786(18) 0.424501(18) 0.04771(11) Uani 1 1 d . . .
F52 F 0.83575(8) 0.31059(9) 0.42227(9) 0.1109(6) Uani 1 1 d . . .
F66 F 0.71086(6) 0.04202(6) 0.95853(6) 0.0675(3) Uani 1 1 d . . .
F67 F 0.63699(7) -0.07457(7) 0.92004(8) 0.0867(4) Uani 1 1 d . . .
F68 F 0.56379(7) -0.07143(8) 0.80587(8) 0.0974(5) Uani 1 1 d . . .
F69 F 0.56964(8) 0.05100(9) 0.72838(7) 0.0988(5) Uani 1 1 d . . .
F70 F 0.64382(7) 0.16526(7) 0.76339(6) 0.0744(4) Uani 1 1 d . . .
F77 F 0.60949(6) 0.25955(7) 0.86568(6) 0.0687(3) Uani 1 1 d . . .
F78 F 0.58939(7) 0.38147(8) 0.79514(8) 0.0948(5) Uani 1 1 d . . .
F79 F 0.69429(9) 0.44744(8) 0.73618(8) 0.1004(5) Uani 1 1 d . . .
F80 F 0.81882(8) 0.38839(8) 0.75237(8) 0.1010(5) Uani 1 1 d . . .
F81 F 0.84082(6) 0.26827(7) 0.82150(7) 0.0758(4) Uani 1 1 d . . .
F88 F 0.82184(7) 0.27773(7) 0.96149(7) 0.0804(4) Uani 1 1 d . . .
F89 F 0.80534(10) 0.34284(10) 1.07471(8) 0.1204(6) Uani 1 1 d . . .
F90 F 0.69314(12) 0.31580(12) 1.14146(8) 0.1397(8) Uani 1 1 d . . .
F91 F 0.59760(9) 0.22152(11) 1.09098(8) 0.1158(6) Uani 1 1 d . . .
F92 F 0.61212(7) 0.15659(7) 0.97841(7) 0.0761(4) Uani 1 1 d . . .
F99 F 0.79344(6) 0.13223(7) 0.77350(6) 0.0697(3) Uani 1 1 d . . .
F100 F 0.90830(7) 0.05917(8) 0.76007(8) 0.0971(5) Uani 1 1 d . . .
F101 F 0.98300(7) 0.01322(9) 0.86664(10) 0.1144(6) Uani 1 1 d . . .
F102 F 0.94246(8) 0.04987(9) 0.98694(9) 0.1078(5) Uani 1 1 d . . .
F103 F 0.83179(7) 0.12556(8) 1.00142(7) 0.0818(4) Uani 1 1 d . . .
N2 N 0.79221(7) 0.14185(8) 0.48724(8) 0.0460(4) Uani 1 1 d . . .
N6 N 0.67588(7) 0.24311(8) 0.45665(8) 0.0504(4) Uani 1 1 d . . .
N39 N 0.76633(8) 0.19005(9) 0.34624(8) 0.0581(4) Uani 1 1 d . . .
C3 C 0.80233(10) 0.18981(10) 0.53814(10) 0.0492(5) Uani 1 1 d . . .
C4 C 0.75915(10) 0.25080(11) 0.54290(10) 0.0553(5) Uani 1 1 d . . .
H4 H 0.7768 0.2879 0.5696 0.066 Uiso 1 1 calc R . .
C5 C 0.69277(10) 0.26884(10) 0.51519(11) 0.0542(5) Uani 1 1 d . . .
C7 C 0.81043(10) 0.06390(10) 0.49189(10) 0.0495(5) Uani 1 1 d . . .
C8 C 0.77474(10) 0.01955(11) 0.53497(10) 0.0554(5) Uani 1 1 d . . .
C9 C 0.79845(13) -0.05229(12) 0.54672(12) 0.0682(6) Uani 1 1 d . . .
H9 H 0.7770 -0.0820 0.5761 0.082 Uiso 1 1 calc R . .
C10 C 0.85206(14) -0.07978(12) 0.51626(13) 0.0761(7) Uani 1 1 d . . .
H10 H 0.8683 -0.1265 0.5268 0.091 Uiso 1 1 calc R . .
C11 C 0.88224(12) -0.03810(13) 0.46968(12) 0.0721(7) Uani 1 1 d . . .
H11 H 0.9167 -0.0587 0.4470 0.086 Uiso 1 1 calc R . .
C12 C 0.86201(10) 0.03457(11) 0.45588(10) 0.0577(5) Uani 1 1 d . . .
C13 C 0.89785(12) 0.07555(14) 0.40330(12) 0.0733(7) Uani 1 1 d . . .
H13 H 0.8781 0.1249 0.3992 0.088 Uiso 1 1 calc R . .
C14 C 0.97348(13) 0.08506(19) 0.42007(16) 0.1062(10) Uani 1 1 d . . .
H14A H 0.9796 0.1062 0.4626 0.159 Uiso 1 1 calc R . .
H14B H 0.9927 0.1170 0.3888 0.159 Uiso 1 1 calc R . .
H14C H 0.9950 0.0378 0.4192 0.159 Uiso 1 1 calc R . .
C15 C 0.88636(17) 0.03606(19) 0.33794(13) 0.1120(11) Uani 1 1 d . . .
H15A H 0.9057 -0.0123 0.3404 0.168 Uiso 1 1 calc R . .
H15B H 0.9068 0.0638 0.3045 0.168 Uiso 1 1 calc R . .
H15C H 0.8393 0.0320 0.3280 0.168 Uiso 1 1 calc R . .
C16 C 0.71145(12) 0.04483(12) 0.56693(12) 0.0680(6) Uani 1 1 d . . .
H16 H 0.6937 0.0874 0.5425 0.082 Uiso 1 1 calc R . .
C17 C 0.72381(16) 0.06909(16) 0.63737(13) 0.0970(9) Uani 1 1 d . . .
H17A H 0.7440 0.0294 0.6619 0.145 Uiso 1 1 calc R . .
H17B H 0.6821 0.0821 0.6555 0.145 Uiso 1 1 calc R . .
H17C H 0.7530 0.1111 0.6389 0.145 Uiso 1 1 calc R . .
C18 C 0.65734(14) -0.01558(17) 0.56478(17) 0.1080(10) Uani 1 1 d . . .
H18A H 0.6523 -0.0350 0.5215 0.162 Uiso 1 1 calc R . .
H18B H 0.6157 0.0051 0.5773 0.162 Uiso 1 1 calc R . .
H18C H 0.6703 -0.0546 0.5942 0.162 Uiso 1 1 calc R . .
C19 C 0.86722(11) 0.19097(12) 0.58476(11) 0.0602(5) Uani 1 1 d . . .
C20 C 0.85571(14) 0.23065(15) 0.64916(12) 0.0856(8) Uani 1 1 d . . .
H20A H 0.8938 0.2235 0.6783 0.128 Uiso 1 1 calc R . .
H20B H 0.8167 0.2108 0.6682 0.128 Uiso 1 1 calc R . .
H20C H 0.8494 0.2824 0.6412 0.128 Uiso 1 1 calc R . .
C21 C 0.89846(13) 0.11476(14) 0.60184(14) 0.0838(8) Uani 1 1 d . . .
H21A H 0.9123 0.0913 0.5629 0.126 Uiso 1 1 calc R . .
H21B H 0.8660 0.0844 0.6220 0.126 Uiso 1 1 calc R . .
H21C H 0.9364 0.1214 0.6312 0.126 Uiso 1 1 calc R . .
C22 C 0.91890(12) 0.23620(16) 0.54860(14) 0.0853(8) Uani 1 1 d . . .
H22A H 0.9024 0.2854 0.5416 0.128 Uiso 1 1 calc R . .
H22B H 0.9264 0.2134 0.5076 0.128 Uiso 1 1 calc R . .
H22C H 0.9601 0.2380 0.5741 0.128 Uiso 1 1 calc R . .
C23 C 0.65169(12) 0.31986(13) 0.55944(13) 0.0725(7) Uani 1 1 d . . .
C24 C 0.69265(14) 0.39174(14) 0.57282(18) 0.1081(11) Uani 1 1 d . . .
H24A H 0.6662 0.4261 0.5961 0.162 Uiso 1 1 calc R . .
H24B H 0.7045 0.4132 0.5324 0.162 Uiso 1 1 calc R . .
H24C H 0.7325 0.3801 0.5983 0.162 Uiso 1 1 calc R . .
C25 C 0.58182(12) 0.34382(15) 0.53228(15) 0.0886(8) Uani 1 1 d . . .
H25A H 0.5543 0.3010 0.5252 0.133 Uiso 1 1 calc R . .
H25B H 0.5862 0.3695 0.4920 0.133 Uiso 1 1 calc R . .
H25C H 0.5616 0.3759 0.5628 0.133 Uiso 1 1 calc R . .
C26 C 0.64297(16) 0.27765(18) 0.62317(14) 0.1041(10) Uani 1 1 d . . .
H26A H 0.6185 0.3076 0.6523 0.156 Uiso 1 1 calc R . .
H26B H 0.6860 0.2663 0.6427 0.156 Uiso 1 1 calc R . .
H26C H 0.6189 0.2327 0.6143 0.156 Uiso 1 1 calc R . .
C27 C 0.61256(9) 0.25435(11) 0.41943(11) 0.0574(5) Uani 1 1 d . . .
C28 C 0.61064(11) 0.30903(12) 0.37135(12) 0.0658(6) Uani 1 1 d . . .
C29 C 0.55133(13) 0.31738(15) 0.33357(15) 0.0890(8) Uani 1 1 d . . .
H29 H 0.5488 0.3540 0.3020 0.107 Uiso 1 1 calc R . .
C30 C 0.49689(14) 0.27298(16) 0.3419(2) 0.1102(12) Uani 1 1 d . . .
H30 H 0.4583 0.2792 0.3159 0.132 Uiso 1 1 calc R . .
C31 C 0.49983(12) 0.21949(15) 0.38868(19) 0.1042(11) Uani 1 1 d . . .
H31 H 0.4626 0.1899 0.3943 0.125 Uiso 1 1 calc R . .
C32 C 0.55757(11) 0.20800(12) 0.42864(14) 0.0772(7) Uani 1 1 d . . .
C33 C 0.55728(13) 0.14625(14) 0.47893(17) 0.0953(9) Uani 1 1 d . . .
H33 H 0.5988 0.1495 0.5057 0.114 Uiso 1 1 calc R . .
C34 C 0.55605(19) 0.07168(16) 0.4446(2) 0.1303(13) Uani 1 1 d . . .
H34A H 0.5190 0.0701 0.4136 0.195 Uiso 1 1 calc R . .
H34B H 0.5514 0.0331 0.4759 0.195 Uiso 1 1 calc R . .
H34C H 0.5969 0.0650 0.4227 0.195 Uiso 1 1 calc R . .
C35 C 0.49826(18) 0.1508(2) 0.5241(2) 0.1457(15) Uani 1 1 d . . .
H35A H 0.4577 0.1384 0.5002 0.219 Uiso 1 1 calc R . .
H35B H 0.4950 0.2001 0.5408 0.219 Uiso 1 1 calc R . .
H35C H 0.5053 0.1169 0.5595 0.219 Uiso 1 1 calc R . .
C36 C 0.66827(12) 0.36195(13) 0.35909(13) 0.0759(7) Uani 1 1 d . . .
H36 H 0.7068 0.3453 0.3860 0.091 Uiso 1 1 calc R . .
C37 C 0.65265(16) 0.44133(15) 0.3798(2) 0.1200(12) Uani 1 1 d . . .
H37A H 0.6159 0.4600 0.3533 0.180 Uiso 1 1 calc R . .
H37B H 0.6912 0.4719 0.3744 0.180 Uiso 1 1 calc R . .
H37C H 0.6411 0.4417 0.4245 0.180 Uiso 1 1 calc R . .
C38 C 0.68876(19) 0.3605(2) 0.28881(18) 0.1328(14) Uani 1 1 d . . .
H38A H 0.6560 0.3863 0.2621 0.199 Uiso 1 1 calc R . .
H38B H 0.6918 0.3103 0.2744 0.199 Uiso 1 1 calc R . .
H38C H 0.7314 0.3841 0.2857 0.199 Uiso 1 1 calc R . .
C40 C 0.76862(13) 0.16805(13) 0.28088(11) 0.0692(7) Uani 1 1 d . . .
C41 C 0.71789(16) 0.12042(14) 0.25523(13) 0.0849(8) Uani 1 1 d . . .
C42 C 0.7207(2) 0.09972(18) 0.19033(18) 0.1192(12) Uani 1 1 d . . .
H42 H 0.6877 0.0691 0.1721 0.143 Uiso 1 1 calc R . .
C43 C 0.7720(3) 0.1241(2) 0.15257(18) 0.1329(16) Uani 1 1 d . . .
H43 H 0.7733 0.1092 0.1095 0.160 Uiso 1 1 calc R . .
C44 C 0.8204(2) 0.1698(2) 0.17825(16) 0.1108(11) Uani 1 1 d . . .
H44 H 0.8540 0.1859 0.1519 0.133 Uiso 1 1 calc R . .
C45 C 0.82105(16) 0.19301(16) 0.24254(13) 0.0854(8) Uani 1 1 d . . .
C46 C 0.87568(16) 0.2441(2) 0.26793(15) 0.1043(10) Uani 1 1 d . . .
H46 H 0.8734 0.2449 0.3153 0.125 Uiso 1 1 calc R . .
C47 C 0.8666(2) 0.3216(2) 0.2451(2) 0.1524(16) Uani 1 1 d . . .
H47A H 0.8684 0.3231 0.1987 0.229 Uiso 1 1 calc R . .
H47B H 0.9014 0.3519 0.2642 0.229 Uiso 1 1 calc R . .
H47C H 0.8240 0.3396 0.2577 0.229 Uiso 1 1 calc R . .
C48 C 0.9474(2) 0.2199(3) 0.2526(3) 0.203(3) Uani 1 1 d . . .
H48A H 0.9565 0.2335 0.2089 0.304 Uiso 1 1 calc R . .
H48B H 0.9514 0.1674 0.2574 0.304 Uiso 1 1 calc R . .
H48C H 0.9789 0.2438 0.2820 0.304 Uiso 1 1 calc R . .
C49 C 0.66250(16) 0.09254(16) 0.29568(16) 0.0986(9) Uani 1 1 d . . .
H49 H 0.6625 0.1229 0.3350 0.118 Uiso 1 1 calc R . .
C50 C 0.6774(3) 0.0132(2) 0.3171(3) 0.233(3) Uani 1 1 d . . .
H50A H 0.6844 -0.0168 0.2796 0.349 Uiso 1 1 calc R . .
H50B H 0.6403 -0.0058 0.3398 0.349 Uiso 1 1 calc R . .
H50C H 0.7168 0.0124 0.3452 0.349 Uiso 1 1 calc R . .
C51 C 0.5935(2) 0.0997(4) 0.2620(2) 0.235(3) Uani 1 1 d . . .
H51A H 0.5881 0.1487 0.2448 0.353 Uiso 1 1 calc R . .
H51B H 0.5599 0.0905 0.2927 0.353 Uiso 1 1 calc R . .
H51C H 0.5893 0.0645 0.2272 0.353 Uiso 1 1 calc R . .
C53 C 0.87828(11) 0.37300(13) 0.42088(11) 0.0644(6) Uani 1 1 d . . .
C54 C 0.85007(12) 0.43957(15) 0.42767(12) 0.0731(7) Uani 1 1 d . . .
H54 H 0.8044 0.4451 0.4321 0.088 Uiso 1 1 calc R . .
C55 C 0.89282(16) 0.49960(15) 0.42766(13) 0.0852(8) Uani 1 1 d . . .
H55 H 0.8760 0.5469 0.4333 0.102 Uiso 1 1 calc R . .
C56 C 0.95958(16) 0.48980(18) 0.41939(14) 0.0945(9) Uani 1 1 d . . .
H56 H 0.9876 0.5306 0.4184 0.113 Uiso 1 1 calc R . .
C57 C 0.98549(13) 0.42058(18) 0.41256(16) 0.0975(9) Uani 1 1 d . . .
H57 H 1.0310 0.4147 0.4074 0.117 Uiso 1 1 calc R . .
C58 C 0.94480(12) 0.35980(15) 0.41325(14) 0.0836(8) Uani 1 1 d . . .
H58 H 0.9614 0.3122 0.4088 0.100 Uiso 1 1 calc R . .
C60 C 0.68049(9) 0.11220(10) 0.86490(10) 0.0490(5) Uani 1 1 d . . .
C61 C 0.67612(10) 0.04725(11) 0.90068(11) 0.0533(5) Uani 1 1 d . . .
C62 C 0.63892(11) -0.01389(11) 0.88218(12) 0.0616(6) Uani 1 1 d . . .
C63 C 0.60223(11) -0.01287(13) 0.82403(13) 0.0680(6) Uani 1 1 d . . .
C64 C 0.60489(11) 0.04834(14) 0.78575(12) 0.0664(6) Uani 1 1 d . . .
C65 C 0.64360(10) 0.10863(12) 0.80624(11) 0.0566(5) Uani 1 1 d . . .
C71 C 0.72557(9) 0.25435(10) 0.84588(9) 0.0484(5) Uani 1 1 d . . .
C72 C 0.66348(10) 0.28913(11) 0.83745(10) 0.0529(5) Uani 1 1 d . . .
C73 C 0.65131(11) 0.35249(12) 0.80205(11) 0.0618(6) Uani 1 1 d . . .
C74 C 0.70390(13) 0.38553(12) 0.77240(11) 0.0668(6) Uani 1 1 d . . .
C75 C 0.76649(12) 0.35588(12) 0.78041(11) 0.0646(6) Uani 1 1 d . . .
C76 C 0.77666(10) 0.29206(11) 0.81625(10) 0.0549(5) Uani 1 1 d . . .
C82 C 0.71927(10) 0.21140(11) 0.96402(10) 0.0537(5) Uani 1 1 d . . .
C83 C 0.76532(12) 0.26108(12) 0.99267(11) 0.0626(6) Uani 1 1 d . . .
C84 C 0.75848(16) 0.29542(14) 1.05075(13) 0.0801(8) Uani 1 1 d . . .
C85 C 0.70235(18) 0.28238(16) 1.08466(13) 0.0889(9) Uani 1 1 d . . .
C86 C 0.65392(15) 0.23499(16) 1.05908(12) 0.0801(7) Uani 1 1 d . . .
C87 C 0.66345(12) 0.20139(12) 1.00003(11) 0.0609(6) Uani 1 1 d . . .
C93 C 0.80697(9) 0.13623(10) 0.88751(10) 0.0503(5) Uani 1 1 d . . .
C94 C 0.82986(10) 0.11423(11) 0.82809(11) 0.0566(5) Uani 1 1 d . . .
C95 C 0.88820(12) 0.07481(12) 0.81996(13) 0.0672(6) Uani 1 1 d . . .
C96 C 0.92646(11) 0.05318(13) 0.87335(17) 0.0757(7) Uani 1 1 d . . .
C97 C 0.90605(11) 0.07130(13) 0.93349(15) 0.0725(7) Uani 1 1 d . . .
C98 C 0.84786(11) 0.11186(12) 0.93917(12) 0.0616(6) Uani 1 1 d . . .
B59 B 0.73288(11) 0.17852(12) 0.89075(11) 0.0473(5) Uani 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 1.707(2) . ?
Ti1 N2 1.9728(17) . ?
Ti1 N6 2.0430(19) . ?
Ti1 F52 2.1126(17) . ?
Ti1 C3 2.476(2) . ?
Ti1 C4 2.518(3) . ?
Ti1 C5 2.612(2) . ?
F52 C53 1.417(3) . ?
F66 C61 1.359(2) . ?
F67 C62 1.350(3) . ?
F68 C63 1.355(2) . ?
F69 C64 1.353(3) . ?
F70 C65 1.355(2) . ?
F77 C72 1.361(2) . ?
F78 C73 1.350(2) . ?
F79 C74 1.357(3) . ?
F80 C75 1.354(3) . ?
F81 C76 1.357(2) . ?
F88 C83 1.361(3) . ?
F89 C84 1.351(3) . ?
F90 C85 1.339(3) . ?
F91 C86 1.353(3) . ?
F92 C87 1.370(3) . ?
F99 C94 1.356(2) . ?
F100 C95 1.346(3) . ?
F101 C96 1.357(3) . ?
F102 C97 1.353(3) . ?
F103 C98 1.360(3) . ?
N2 C3 1.372(2) . ?
N2 C7 1.461(2) . ?
N6 C5 1.325(3) . ?
N6 C27 1.470(3) . ?
N39 C40 1.409(3) . ?
C3 C4 1.410(3) . ?
C3 C19 1.585(3) . ?
C4 C5 1.463(3) . ?
C4 H4 0.9300 . ?
C5 C23 1.559(3) . ?
C7 C12 1.404(3) . ?
C7 C8 1.415(3) . ?
C8 C9 1.404(3) . ?
C8 C16 1.525(3) . ?
C9 C10 1.363(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.520(3) . ?
C13 C15 1.535(4) . ?
C13 C14 1.550(4) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.528(4) . ?
C16 C18 1.541(3) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.537(3) . ?
C19 C22 1.539(3) . ?
C19 C21 1.551(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C26 1.538(4) . ?
C23 C25 1.549(3) . ?
C23 C24 1.558(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.401(3) . ?
C27 C32 1.406(3) . ?
C28 C29 1.402(3) . ?
C28 C36 1.531(3) . ?
C29 C30 1.373(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.368(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.408(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.526(4) . ?
C33 C34 1.525(4) . ?
C33 C35 1.540(4) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C38 1.524(4) . ?
C36 C37 1.537(4) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C45 1.417(4) . ?
C40 C41 1.419(4) . ?
C41 C42 1.394(4) . ?
C41 C49 1.505(4) . ?
C42 C43 1.388(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.511(5) . ?
C46 C47 1.490(5) . ?
C46 C48 1.550(5) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C51 1.527(5) . ?
C49 C50 1.530(5) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 C54 1.342(3) . ?
C53 C58 1.371(3) . ?
C54 C55 1.385(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.368(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.367(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.371(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C60 C65 1.393(3) . ?
C60 C61 1.394(3) . ?
C60 B59 1.669(3) . ?
C61 C62 1.380(3) . ?
C62 C63 1.380(3) . ?
C63 C64 1.364(3) . ?
C64 C65 1.395(3) . ?
C71 C76 1.394(3) . ?
C71 C72 1.400(3) . ?
C71 B59 1.660(3) . ?
C72 C73 1.377(3) . ?
C73 C74 1.378(3) . ?
C74 C75 1.369(3) . ?
C75 C76 1.383(3) . ?
C82 C87 1.382(3) . ?
C82 C83 1.402(3) . ?
C82 B59 1.658(3) . ?
C83 C84 1.362(4) . ?
C84 C85 1.371(4) . ?
C85 C86 1.384(4) . ?
C86 C87 1.382(3) . ?
C93 C94 1.386(3) . ?
C93 C98 1.389(3) . ?
C93 B59 1.675(3) . ?
C94 C95 1.387(3) . ?
C95 C96 1.372(4) . ?
C96 C97 1.363(4) . ?
C97 C98 1.388(3) . ?
