#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101009.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_7101009
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416549g
_journal_year                    2005
_chemical_formula_moiety         '(C58 H82 N4 Tm1) (C24 B1 F20)'
_chemical_formula_sum            'C82 H82 B F20 N4 Tm'
_chemical_formula_weight         1683.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.971(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.9702(3)
_cell_length_b                   19.9944(3)
_cell_length_c                   27.9170(4)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     15421.5(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.45
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C82 H82 B1 F20 N4 Tm1'
_cod_database_code               7101009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Tm Tm 0.414389(12) 0.298547(18) 0.346327(12) 0.03758(10) Uani 1 1 d . . .
N1 N 0.4437(3) 0.3060(4) 0.2773(3) 0.058(2) Uani 1 1 d . . .
N2 N 0.3412(2) 0.3226(5) 0.3064(3) 0.065(2) Uani 1 1 d . . .
N3 N 0.4481(2) 0.3652(3) 0.4061(2) 0.0458(17) Uani 1 1 d . . .
N4 N 0.4265(3) 0.2167(3) 0.4022(3) 0.0496(18) Uani 1 1 d . . .
C1 C 0.4172(4) 0.2581(6) 0.2486(4) 0.079(3) Uani 1 1 d . . .
C2 C 0.3680(4) 0.2458(7) 0.2493(4) 0.093(4) Uani 1 1 d . . .
H2 H 0.3568 0.2044 0.235 0.111 Uiso 1 1 calc R . .
C3 C 0.3313(3) 0.2842(7) 0.2676(4) 0.078(3) Uani 1 1 d . . .
C4 C 0.4431(5) 0.2132(6) 0.2174(4) 0.105(5) Uani 1 1 d . . .
H4A H 0.4755 0.2312 0.216 0.158 Uiso 1 1 calc R . .
H4B H 0.4246 0.2112 0.1846 0.158 Uiso 1 1 calc R . .
H4C H 0.446 0.1681 0.2314 0.158 Uiso 1 1 calc R . .
C5 C 0.2811(4) 0.2747(8) 0.2409(4) 0.125(6) Uani 1 1 d . . .
H5A H 0.259 0.3055 0.2537 0.188 Uiso 1 1 calc R . .
H5B H 0.2706 0.2285 0.2451 0.188 Uiso 1 1 calc R . .
H5C H 0.2807 0.2837 0.2063 0.188 Uiso 1 1 calc R . .
C6 C 0.4844(4) 0.3308(5) 0.2566(3) 0.058(2) Uani 1 1 d . . .
C7 C 0.5307(4) 0.3150(5) 0.2793(4) 0.066(3) Uani 1 1 d . . .
C8 C 0.5687(4) 0.3371(5) 0.2540(4) 0.076(3) Uani 1 1 d . . .
H8 H 0.6013 0.3269 0.2673 0.092 Uiso 1 1 calc R . .
C9 C 0.5599(5) 0.3723(6) 0.2114(4) 0.080(3) Uani 1 1 d . . .
H9 H 0.5861 0.3848 0.1952 0.097 Uiso 1 1 calc R . .
C10 C 0.5157(5) 0.3885(6) 0.1930(4) 0.084(3) Uani 1 1 d . . .
H10 H 0.5104 0.4136 0.1638 0.1 Uiso 1 1 calc R . .
C11 C 0.4759(4) 0.3704(6) 0.2148(3) 0.071(3) Uani 1 1 d . . .
C12 C 0.5421(4) 0.2761(6) 0.3266(4) 0.080(3) Uani 1 1 d . . .
H12 H 0.5129 0.28 0.343 0.096 Uiso 1 1 calc R . .
C13 C 0.5496(7) 0.2044(8) 0.3193(5) 0.146(7) Uani 1 1 d . . .
H13A H 0.5566 0.182 0.3508 0.219 Uiso 1 1 calc R . .
H13B H 0.577 0.1981 0.3016 0.219 Uiso 1 1 calc R . .
H13C H 0.5203 0.1851 0.3005 0.219 Uiso 1 1 calc R . .
C14 C 0.5845(4) 0.3076(10) 0.3613(5) 0.142(7) Uani 1 1 d . . .
H14A H 0.578 0.3552 0.3656 0.213 Uiso 1 1 calc R . .
H14B H 0.6145 0.3026 0.3476 0.213 Uiso 1 1 calc R . .
H14C H 0.5879 0.285 0.3928 0.213 Uiso 1 1 calc R . .
C15 C 0.4268(4) 0.3966(7) 0.1940(4) 0.093(4) Uani 1 1 d . . .
H15 H 0.4062 0.3926 0.2201 0.112 Uiso 1 1 calc R . .
C16 C 0.4279(5) 0.4734(8) 0.1806(5) 0.131(6) Uani 1 1 d . . .
H16A H 0.395 0.4885 0.1677 0.197 Uiso 1 1 calc R . .
H16B H 0.4489 0.48 0.156 0.197 Uiso 1 1 calc R . .
H16C H 0.4404 0.4992 0.2097 0.197 Uiso 1 1 calc R . .
C17 C 0.4013(5) 0.3548(10) 0.1499(5) 0.162(8) Uani 1 1 d . . .
H17A H 0.3694 0.374 0.1382 0.243 Uiso 1 1 calc R . .
H17B H 0.3975 0.3085 0.1601 0.243 Uiso 1 1 calc R . .
H17C H 0.4211 0.3558 0.1239 0.243 Uiso 1 1 calc R . .
C18 C 0.3030(3) 0.3622(7) 0.3225(4) 0.088(4) Uani 1 1 d . . .
C19 C 0.3011(4) 0.4315(7) 0.3120(5) 0.109(5) Uani 1 1 d . . .
C20 C 0.2657(7) 0.4701(11) 0.3295(6) 0.221(13) Uani 1 1 d . . .
H20 H 0.2647 0.5172 0.3246 0.265 Uiso 1 1 calc R . .
C21 C 0.2318(8) 0.4387(14) 0.3541(9) 0.296(19) Uani 1 1 d . . .
H21 H 0.2065 0.4642 0.3642 0.355 Uiso 1 1 calc R . .
C22 C 0.2350(6) 0.3706(12) 0.3640(7) 0.227(14) Uani 1 1 d . . .
H22 H 0.2121 0.3503 0.3812 0.273 Uiso 1 1 calc R . .
C23 C 0.2706(4) 0.3324(9) 0.3494(5) 0.124(6) Uani 1 1 d . . .
C24 C 0.3334(5) 0.4624(7) 0.2788(4) 0.095(4) Uani 1 1 d . . .
H24 H 0.3642 0.4362 0.2823 0.114 Uiso 1 1 calc R . .
C25 C 0.3068(5) 0.4543(9) 0.2257(5) 0.139(7) Uani 1 1 d . . .
H25A H 0.3267 0.4736 0.2032 0.209 Uiso 1 1 calc R . .
H25B H 0.2756 0.4776 0.222 0.209 Uiso 1 1 calc R . .
H25C H 0.3014 0.4067 0.2184 0.209 Uiso 1 1 calc R . .
C26 C 0.3462(5) 0.5358(8) 0.2919(6) 0.131(6) Uani 1 1 d . . .
H26A H 0.3671 0.5535 0.2697 0.196 Uiso 1 1 calc R . .
H26B H 0.3632 0.5383 0.3253 0.196 Uiso 1 1 calc R . .
H26C H 0.3165 0.5624 0.2889 0.196 Uiso 1 1 calc R . .
C27 C 0.2716(4) 0.2573(8) 0.3607(5) 0.110(5) Uani 1 1 d . . .
H27 H 0.2978 0.236 0.3454 0.133 Uiso 1 1 calc R . .
C28 C 0.2824(4) 0.2457(7) 0.4155(4) 0.100(4) Uani 1 1 d . . .
H28A H 0.2833 0.1976 0.4222 0.15 Uiso 1 1 calc R . .
H28B H 0.257 0.2666 0.431 0.15 Uiso 1 1 calc R . .
H28C H 0.3138 0.2656 0.4284 0.15 Uiso 1 1 calc R . .
C29 C 0.2242(6) 0.2217(11) 0.3426(6) 0.219(12) Uani 1 1 d . . .
H29A H 0.2275 0.1741 0.3506 0.329 Uiso 1 1 calc R . .
H29B H 0.2162 0.2269 0.3073 0.329 Uiso 1 1 calc R . .
H29C H 0.1983 0.2411 0.3581 0.329 Uiso 1 1 calc R . .
C30 C 0.4735(4) 0.2180(5) 0.4250(3) 0.060(3) Uani 1 1 d . . .
C31 C 0.5001(3) 0.2763(5) 0.4351(3) 0.063(3) Uani 1 1 d . . .
H31 H 0.5337 0.269 0.4453 0.075 Uiso 1 1 calc R . .
C32 C 0.4873(3) 0.3413(5) 0.4332(3) 0.060(2) Uani 1 1 d . . .
C33 C 0.4982(4) 0.1508(5) 0.4394(4) 0.095(4) Uani 1 1 d . . .
H33A H 0.4734 0.1166 0.4414 0.142 Uiso 1 1 calc R . .
H33B H 0.5188 0.1553 0.471 0.142 Uiso 1 1 calc R . .
H33C H 0.518 0.1376 0.415 0.142 Uiso 1 1 calc R . .
C34 C 0.5225(4) 0.3879(7) 0.4668(4) 0.101(4) Uani 1 1 d . . .
H34A H 0.5555 0.3814 0.4601 0.152 Uiso 1 1 calc R . .
H34B H 0.5212 0.3768 0.5008 0.152 Uiso 1 1 calc R . .
H34C H 0.5129 0.4346 0.4607 0.152 Uiso 1 1 calc R . .
C35 C 0.4365(4) 0.4370(5) 0.4101(3) 0.058(2) Uani 1 1 d . . .
C36 C 0.4009(4) 0.4526(5) 0.4373(4) 0.071(3) Uani 1 1 d . . .
C37 C 0.3896(5) 0.5198(6) 0.4419(5) 0.103(4) Uani 1 1 d . . .
H37 H 0.3655 0.5326 0.4606 0.124 Uiso 1 1 calc R . .
C38 C 0.4133(6) 0.5669(6) 0.4195(5) 0.117(5) Uani 1 1 d . . .
H38 H 0.4057 0.6127 0.4237 0.141 Uiso 1 1 calc R . .
C39 C 0.4463(5) 0.5518(5) 0.3923(4) 0.091(4) Uani 1 1 d . . .
H39 H 0.4607 0.5864 0.3761 0.109 Uiso 1 1 calc R . .
C40 C 0.4602(4) 0.4860(5) 0.3872(4) 0.067(3) Uani 1 1 d . . .
C41 C 0.3781(4) 0.3999(6) 0.4665(4) 0.084(3) Uani 1 1 d . . .
H41 H 0.3787 0.3565 0.4487 0.101 Uiso 1 1 calc R . .
C42 C 0.3242(6) 0.4149(7) 0.4703(7) 0.177(9) Uani 1 1 d . . .
H42A H 0.3115 0.3794 0.4891 0.265 Uiso 1 1 calc R . .
H42B H 0.3052 0.4166 0.4377 0.265 Uiso 1 1 calc R . .
H42C H 0.3219 0.4579 0.4865 0.265 Uiso 1 1 calc R . .
C43 C 0.4069(8) 0.3899(8) 0.5161(4) 0.169(9) Uani 1 1 d . . .
H43A H 0.3913 0.3558 0.5335 0.253 Uiso 1 1 calc R . .
H43B H 0.4085 0.4321 0.5341 0.253 Uiso 1 1 calc R . .
H43C H 0.4398 0.3753 0.5129 0.253 Uiso 1 1 calc R . .
C44 C 0.4993(4) 0.4703(6) 0.3555(4) 0.075(3) Uani 1 1 d . . .
H44 H 0.5051 0.4209 0.3569 0.09 Uiso 1 1 calc R . .
C45 C 0.5481(5) 0.5054(8) 0.3728(6) 0.145(7) Uani 1 1 d . . .
H45A H 0.56 0.4925 0.4065 0.217 Uiso 1 1 calc R . .
H45B H 0.5436 0.5539 0.3709 0.217 Uiso 1 1 calc R . .
H45C H 0.5717 0.4918 0.3521 0.217 Uiso 1 1 calc R . .
C46 C 0.4820(5) 0.4890(6) 0.3028(4) 0.100(4) Uani 1 1 d . . .
H46A H 0.5073 0.478 0.2833 0.151 Uiso 1 1 calc R . .
H46B H 0.4752 0.5371 0.3005 0.151 Uiso 1 1 calc R . .
H46C H 0.4525 0.464 0.2906 0.151 Uiso 1 1 calc R . .
C47 C 0.3968(3) 0.1593(4) 0.4121(3) 0.056(2) Uani 1 1 d . . .
C48 C 0.3820(3) 0.1548(4) 0.4583(3) 0.054(2) Uani 1 1 d . . .
C49 C 0.3526(3) 0.1000(5) 0.4665(4) 0.069(3) Uani 1 1 d . . .
H49 H 0.3433 0.0943 0.4975 0.083 Uiso 1 1 calc R . .
C50 C 0.3373(4) 0.0548(5) 0.4306(4) 0.074(3) Uani 1 1 d . . .
H50 H 0.3151 0.0205 0.4357 0.089 Uiso 1 1 calc R . .
C51 C 0.3540(4) 0.0595(5) 0.3883(4) 0.078(3) Uani 1 1 d . . .
H51 H 0.3453 0.0255 0.3647 0.093 Uiso 1 1 calc R . .
C52 C 0.3831(4) 0.1114(5) 0.3772(4) 0.067(3) Uani 1 1 d . . .
C53 C 0.3961(4) 0.2054(6) 0.4983(3) 0.069(3) Uani 1 1 d . . .
H53 H 0.4036 0.2486 0.4831 0.083 Uiso 1 1 calc R . .
C54 C 0.4416(4) 0.1834(8) 0.5335(4) 0.107(5) Uani 1 1 d . . .
H54A H 0.4499 0.2177 0.5585 0.16 Uiso 1 1 calc R . .
H54B H 0.4687 0.1775 0.5155 0.16 Uiso 1 1 calc R . .
H54C H 0.4351 0.141 0.5489 0.16 Uiso 1 1 calc R . .
C55 C 0.3569(4) 0.2181(6) 0.5287(4) 0.083(3) Uani 1 1 d . . .
H55A H 0.3682 0.2516 0.5536 0.125 Uiso 1 1 calc R . .
H55B H 0.3493 0.1764 0.5443 0.125 Uiso 1 1 calc R . .
H55C H 0.3279 0.2347 0.508 0.125 Uiso 1 1 calc R . .
C56 C 0.4018(4) 0.1140(6) 0.3286(4) 0.087(4) Uani 1 1 d . . .
H56 H 0.4129 0.1603 0.3223 0.105 Uiso 1 1 calc R . .
C57 C 0.4464(6) 0.0622(8) 0.3323(6) 0.149(7) Uani 1 1 d . . .
H57A H 0.4601 0.0633 0.302 0.224 Uiso 1 1 calc R . .
H57B H 0.4348 0.0169 0.3376 0.224 Uiso 1 1 calc R . .
H57C H 0.4713 0.0749 0.3594 0.224 Uiso 1 1 calc R . .
C58 C 0.3635(7) 0.0910(8) 0.2870(4) 0.169(9) Uani 1 1 d . . .
H58A H 0.3764 0.0941 0.2564 0.253 Uiso 1 1 calc R . .
H58B H 0.3348 0.1196 0.2854 0.253 Uiso 1 1 calc R . .
H58C H 0.3546 0.0446 0.2925 0.253 Uiso 1 1 calc R . .
F1A F 0.1520(2) 0.2388(3) 0.47049(19) 0.0842(18) Uani 1 1 d . . .
F2A F 0.1845(3) 0.1265(3) 0.4367(2) 0.102(2) Uani 1 1 d . . .
F3A F 0.2470(2) 0.0447(3) 0.4953(2) 0.090(2) Uani 1 1 d . . .
F4A F 0.27631(19) 0.0789(3) 0.5891(2) 0.0744(16) Uani 1 1 d . . .
F5A F 0.24191(18) 0.1888(3) 0.62547(18) 0.0669(14) Uani 1 1 d . . .
F6A F 0.18256(16) 0.2620(3) 0.68863(16) 0.0560(12) Uani 1 1 d . . .
F7A F 0.1228(2) 0.1902(3) 0.73227(18) 0.0697(15) Uani 1 1 d . . .
F8A F 0.0436(2) 0.1314(3) 0.6816(2) 0.0800(17) Uani 1 1 d . . .
F9A F 0.0255(2) 0.1464(3) 0.5823(2) 0.0857(18) Uani 1 1 d . . .
F10A F 0.08683(19) 0.2131(3) 0.53730(18) 0.0724(16) Uani 1 1 d . . .
F11A F 0.06883(18) 0.3420(3) 0.56939(18) 0.0666(14) Uani 1 1 d . . .
F12A F 0.0308(2) 0.4341(3) 0.5083(2) 0.0894(19) Uani 1 1 d . . .
F13A F 0.0826(3) 0.4893(3) 0.4431(2) 0.114(2) Uani 1 1 d . . .
F14A F 0.1757(3) 0.4467(4) 0.4419(3) 0.125(3) Uani 1 1 d . . .
F15A F 0.2138(2) 0.3518(3) 0.5022(2) 0.0886(19) Uani 1 1 d . . .
F16A F 0.28323(19) 0.2956(3) 0.5796(2) 0.0843(18) Uani 1 1 d . . .
F17A F 0.3404(2) 0.3830(4) 0.6313(3) 0.104(2) Uani 1 1 d . . .
F18A F 0.3048(2) 0.4715(3) 0.6907(2) 0.102(2) Uani 1 1 d . . .
F19A F 0.2094(2) 0.4669(3) 0.7001(2) 0.0826(18) Uani 1 1 d . . .
F20A F 0.15039(18) 0.3814(3) 0.64658(17) 0.0616(14) Uani 1 1 d . . .
C1A C 0.1959(3) 0.2211(4) 0.5499(3) 0.052(2) Uani 1 1 d . . .
C2A C 0.1834(4) 0.2012(5) 0.5028(3) 0.063(3) Uani 1 1 d . . .
C3A C 0.1985(5) 0.1439(6) 0.4827(4) 0.078(3) Uani 1 1 d . . .
C4A C 0.2312(4) 0.1027(5) 0.5130(4) 0.067(3) Uani 1 1 d . . .
C5A C 0.2452(3) 0.1200(5) 0.5596(4) 0.059(2) Uani 1 1 d . . .
C6A C 0.2272(3) 0.1759(5) 0.5772(3) 0.055(2) Uani 1 1 d . . .
C7A C 0.1368(3) 0.2450(4) 0.6099(3) 0.045(2) Uani 1 1 d . . .
C8A C 0.1441(3) 0.2351(5) 0.6598(3) 0.050(2) Uani 1 1 d . . .
C9A C 0.1128(3) 0.1965(5) 0.6833(3) 0.055(2) Uani 1 1 d . . .
C10A C 0.0735(3) 0.1669(5) 0.6578(4) 0.056(2) Uani 1 1 d . . .
C11A C 0.0644(3) 0.1755(5) 0.6091(4) 0.064(3) Uani 1 1 d . . .
C12A C 0.0966(3) 0.2107(5) 0.5871(3) 0.053(2) Uani 1 1 d . . .
C13A C 0.1440(3) 0.3396(5) 0.5391(3) 0.051(2) Uani 1 1 d . . .
C14A C 0.0979(3) 0.3645(5) 0.5386(3) 0.056(2) Uani 1 1 d . . .
C15A C 0.0766(4) 0.4149(5) 0.5061(3) 0.064(3) Uani 1 1 d . . .
C16A C 0.1017(5) 0.4412(6) 0.4743(4) 0.081(3) Uani 1 1 d . . .
C17A C 0.1486(6) 0.4207(6) 0.4740(4) 0.087(4) Uani 1 1 d . . .
C18A C 0.1674(4) 0.3696(5) 0.5051(4) 0.065(3) Uani 1 1 d . . .
C19A C 0.2131(3) 0.3323(5) 0.6112(3) 0.053(2) Uani 1 1 d . . .
C20A C 0.2621(3) 0.3374(6) 0.6089(4) 0.069(3) Uani 1 1 d . . .
C21A C 0.2933(3) 0.3812(5) 0.6357(4) 0.069(3) Uani 1 1 d . . .
C22A C 0.2752(4) 0.4260(5) 0.6665(4) 0.073(3) Uani 1 1 d . . .
C23A C 0.2276(4) 0.4235(5) 0.6699(3) 0.067(3) Uani 1 1 d . . .
C24A C 0.1981(3) 0.3785(5) 0.6426(3) 0.051(2) Uani 1 1 d . . .
B1A B 0.1729(4) 0.2841(6) 0.5776(3) 0.052(3) Uani 1 1 d . . .
Tm1X Tm 0.097737(12) 0.738048(19) 0.170717(12) 0.04089(11) Uani 1 1 d . A 1
N1X N 0.1559(2) 0.8149(3) 0.1707(2) 0.0405(15) Uani 1 1 d . A 1
N2X N 0.1548(2) 0.6623(3) 0.1973(2) 0.0406(15) Uani 1 1 d . A 1
N3X N 0.0526(2) 0.7178(4) 0.0992(2) 0.0502(18) Uani 1 1 d . A 1
N4X N 0.0301(2) 0.7424(4) 0.2037(2) 0.0552(19) Uani 1 1 d . A 1
C1X C 0.1763(3) 0.8145(4) 0.2184(3) 0.0415(19) Uani 1 1 d . A 1
C2X C 0.1840(3) 0.7579(4) 0.2470(3) 0.0441(19) Uani 1 1 d . A 1
H2X H 0.1914 0.7671 0.2807 0.053 Uiso 1 1 calc R A 1
C3X C 0.1830(3) 0.6883(4) 0.2355(3) 0.044(2) Uani 1 1 d . A 1
C4X C 0.1926(3) 0.8801(4) 0.2434(3) 0.057(2) Uani 1 1 d . A 1
H4X1 H 0.1936 0.915 0.2189 0.086 Uiso 1 1 calc R A 1
H4X2 H 0.2249 0.8745 0.2623 0.086 Uiso 1 1 calc R A 1
H4X3 H 0.1698 0.8931 0.265 0.086 Uiso 1 1 calc R A 1
C5X C 0.2163(3) 0.6458(5) 0.2712(3) 0.061(2) Uani 1 1 d . A 1
H5X1 H 0.2124 0.5987 0.2619 0.091 Uiso 1 1 calc R A 1
H5X2 H 0.2082 0.6519 0.3038 0.091 Uiso 1 1 calc R A 1
H5X3 H 0.2499 0.6595 0.271 0.091 Uiso 1 1 calc R A 1
C6X C 0.1695(3) 0.8685(4) 0.1408(3) 0.050(2) Uani 1 1 d . A 1
C7X C 0.1364(3) 0.9200(4) 0.1227(3) 0.053(2) Uani 1 1 d . A 1
C8X C 0.1523(4) 0.9680(5) 0.0935(3) 0.065(3) Uani 1 1 d . A 1
H8X H 0.1304 1.0019 0.0802 0.078 Uiso 1 1 calc R A 1
C9X C 0.1986(4) 0.9690(5) 0.0828(3) 0.069(3) Uani 1 1 d . A 1
H9X H 0.2085 1.003 0.0627 0.083 Uiso 1 1 calc R A 1
C10X C 0.2300(4) 0.9205(5) 0.1014(3) 0.061(3) Uani 1 1 d . A 1
H10X H 0.2623 0.9221 0.0948 0.074 Uiso 1 1 calc R A 1
C11X C 0.2169(3) 0.8686(4) 0.1298(3) 0.053(2) Uani 1 1 d . A 1
C12X C 0.0860(3) 0.9233(6) 0.1368(4) 0.070(3) Uani 1 1 d . A 1
H12X H 0.0769 0.8771 0.1456 0.084 Uiso 1 1 calc R A 1
C13X C 0.0487(4) 0.9463(6) 0.0929(4) 0.094(4) Uani 1 1 d . A 1
H13D H 0.0497 0.9158 0.0656 0.141 Uiso 1 1 calc R A 1
H13E H 0.0567 0.9917 0.0835 0.141 Uiso 1 1 calc R A 1
H13F H 0.0162 0.946 0.1018 0.141 Uiso 1 1 calc R A 1
C14X C 0.0843(4) 0.9669(7) 0.1795(5) 0.106(4) Uani 1 1 d . A 1
H14D H 0.0514 0.9667 0.1877 0.159 Uiso 1 1 calc R A 1
H14E H 0.0932 1.0127 0.1719 0.159 Uiso 1 1 calc R A 1
H14F H 0.107 0.9502 0.2072 0.159 Uiso 1 1 calc R A 1
C15X C 0.2543(4) 0.8146(5) 0.1477(4) 0.070(3) Uani 1 1 d . A 1
H15X H 0.2369 0.7756 0.1592 0.084 Uiso 1 1 calc R A 1
C16X C 0.2916(4) 0.8391(7) 0.1898(4) 0.098(4) Uani 1 1 d . A 1
H16D H 0.3146 0.8031 0.2004 0.147 Uiso 1 1 calc R A 1
H16E H 0.2751 0.8524 0.2169 0.147 Uiso 1 1 calc R A 1
H16F H 0.3091 0.8776 0.1793 0.147 Uiso 1 1 calc R A 1
C17X C 0.2808(4) 0.7904(5) 0.1067(4) 0.076(3) Uani 1 1 d . A 1
H17D H 0.3042 0.7557 0.1191 0.114 Uiso 1 1 calc R A 1
H17E H 0.2978 0.828 0.0945 0.114 Uiso 1 1 calc R A 1
H17F H 0.2573 0.7719 0.0803 0.114 Uiso 1 1 calc R A 1
C18X C 0.1583(3) 0.5917(4) 0.1881(3) 0.047(2) Uani 1 1 d . A 1
C19X C 0.1356(3) 0.5453(5) 0.2149(4) 0.061(3) Uani 1 1 d . A 1
C20X C 0.1398(4) 0.4775(6) 0.2059(5) 0.080(3) Uani 1 1 d . A 1
H20X H 0.1249 0.4457 0.2242 0.096 Uiso 1 1 calc R A 1
C21X C 0.1659(4) 0.4563(6) 0.1704(5) 0.091(4) Uani 1 1 d . A 1
H21X H 0.169 0.4098 0.1645 0.11 Uiso 1 1 calc R A 1
C22X C 0.1872(4) 0.5020(5) 0.1433(5) 0.081(3) Uani 1 1 d . A 1
H22X H 0.2042 0.4863 0.1186 0.098 Uiso 1 1 calc R A 1
C23X C 0.1845(3) 0.5713(5) 0.1516(4) 0.058(2) Uani 1 1 d . A 1
C24X C 0.1051(3) 0.5659(5) 0.2540(4) 0.068(3) Uani 1 1 d . A 1
H24X H 0.1076 0.6155 0.2579 0.082 Uiso 1 1 calc R A 1
C25X C 0.1230(5) 0.5346(8) 0.3022(5) 0.123(5) Uani 1 1 d . A 1
H25D H 0.157 0.5466 0.3125 0.185 Uiso 1 1 calc R A 1
H25E H 0.12 0.4858 0.2995 0.185 Uiso 1 1 calc R A 1
H25F H 0.1036 0.5508 0.3262 0.185 Uiso 1 1 calc R A 1
C26X C 0.0530(4) 0.5487(7) 0.2382(5) 0.096(4) Uani 1 1 d . A 1
H26D H 0.0414 0.57 0.2069 0.145 Uiso 1 1 calc R A 1
H26E H 0.0339 0.5647 0.2624 0.145 Uiso 1 1 calc R A 1
H26F H 0.0495 0.5 0.2349 0.145 Uiso 1 1 calc R A 1
C27X C 0.2129(3) 0.6179(5) 0.1257(3) 0.060(2) Uani 1 1 d . A 1
H27X H 0.1995 0.6638 0.1287 0.072 Uiso 1 1 calc R A 1
C28X C 0.2644(4) 0.6191(6) 0.1486(4) 0.087(4) Uani 1 1 d . A 1
H28D H 0.2823 0.6506 0.1312 0.13 Uiso 1 1 calc R A 1
H28E H 0.2783 0.5743 0.1473 0.13 Uiso 1 1 calc R A 1
H28F H 0.2667 0.6332 0.1825 0.13 Uiso 1 1 calc R A 1
C29X C 0.2088(5) 0.6021(6) 0.0707(4) 0.095(4) Uani 1 1 d . A 1
H29D H 0.2278 0.6347 0.0555 0.142 Uiso 1 1 calc R A 1
H29E H 0.1748 0.6046 0.0556 0.142 Uiso 1 1 calc R A 1
H29F H 0.2213 0.557 0.0665 0.142 Uiso 1 1 calc R A 1
C30X C 0.0156(3) 0.7605(5) 0.0910(3) 0.054(2) Uani 1 1 d . A 1
C31X C -0.0004(3) 0.7987(5) 0.1285(3) 0.059(2) Uani 1 1 d . A 1
H31X H -0.0164 0.839 0.1172 0.071 Uiso 1 1 calc R A 1
C32X C 0.0025(3) 0.7892(5) 0.1783(3) 0.056(2) Uani 1 1 d . A 1
C33X C -0.0127(3) 0.7721(5) 0.0409(3) 0.070(3) Uani 1 1 d . A 1
H33A' H -0.0085 0.7338 0.02 0.106 Uiso 1 1 calc R A 1
H33B' H -0.0009 0.8128 0.027 0.106 Uiso 1 1 calc R A 1
H33C' H -0.0471 0.7774 0.0431 0.106 Uiso 1 1 calc R A 1
C34X C -0.0274(4) 0.8377(6) 0.2030(4) 0.076(3) Uani 1 1 d . A 1
H34A' H -0.0061 0.8622 0.2283 0.114 Uiso 1 1 calc R A 1
H34B' H -0.0516 0.8128 0.2177 0.114 Uiso 1 1 calc R A 1
H34C' H -0.0437 0.8694 0.1791 0.114 Uiso 1 1 calc R A 1
C35X C 0.0635(3) 0.6773(5) 0.0590(3) 0.059(2) Uani 1 1 d . A 1
C36X C 0.0485(4) 0.6110(6) 0.0576(4) 0.072(3) Uani 1 1 d . A 1
C37X C 0.0599(4) 0.5695(7) 0.0199(5) 0.097(4) Uani 1 1 d . A 1
H37X H 0.0501 0.524 0.0181 0.116 Uiso 1 1 calc R A 1
C38X C 0.0860(5) 0.5962(8) -0.0147(5) 0.103(5) Uani 1 1 d . A 1
H38X H 0.0943 0.5685 -0.0398 0.124 Uiso 1 1 calc R A 1
C39X C 0.0996(4) 0.6621(7) -0.0124(4) 0.083(3) Uani 1 1 d . A 1
H39X H 0.1164 0.6794 -0.0368 0.099 Uiso 1 1 calc R A 1
C40X C 0.0897(4) 0.7044(6) 0.0244(3) 0.068(3) Uani 1 1 d . A 1
C41X C 0.0170(4) 0.5828(6) 0.0918(4) 0.085(3) Uani 1 1 d . A 1
H41X H 0.0243 0.6085 0.1228 0.102 Uiso 1 1 calc R A 1
C42X C 0.0254(5) 0.5086(6) 0.1044(5) 0.109(4) Uani 1 1 d . A 1
H42D H 0.0038 0.4947 0.127 0.164 Uiso 1 1 calc R A 1
H42E H 0.0591 0.5018 0.1194 0.164 Uiso 1 1 calc R A 1
H42F H 0.0186 0.4818 0.0747 0.164 Uiso 1 1 calc R A 1
C43X C -0.0372(4) 0.5939(6) 0.0717(5) 0.097(4) Uani 1 1 d . A 1
H43D H -0.0571 0.5755 0.0946 0.145 Uiso 1 1 calc R A 1
H43E H -0.0453 0.5714 0.0403 0.145 Uiso 1 1 calc R A 1
H43F H -0.0436 0.6419 0.0676 0.145 Uiso 1 1 calc R A 1
C44X C 0.1064(4) 0.7763(6) 0.0246(3) 0.067(3) Uani 1 1 d . A 1
H44X H 0.0946 0.7998 0.0522 0.081 Uiso 1 1 calc R A 1
C45X C 0.0859(5) 0.8139(7) -0.0232(4) 0.107(4) Uani 1 1 d . A 1
H45D H 0.0974 0.8603 -0.0212 0.16 Uiso 1 1 calc R A 1
H45E H 0.0504 0.8134 -0.0276 0.16 Uiso 1 1 calc R A 1
H45F H 0.0969 0.7916 -0.0507 0.16 Uiso 1 1 calc R A 1
C46X C 0.1617(4) 0.7792(6) 0.0332(4) 0.080(3) Uani 1 1 d . A 1
H46D H 0.1723 0.826 0.0335 0.12 Uiso 1 1 calc R A 1
H46E H 0.1741 0.7552 0.0071 0.12 Uiso 1 1 calc R A 1
H46F H 0.1742 0.7583 0.0644 0.12 Uiso 1 1 calc R A 1
C47X C 0.0142(3) 0.7198(5) 0.2489(4) 0.064(3) Uani 1 1 d . A 1
C48X C -0.0274(4) 0.6791(6) 0.2449(5) 0.081(3) Uani 1 1 d . A 1
C49X C -0.0446(6) 0.6603(7) 0.2859(6) 0.112(6) Uani 1 1 d . A 1
H49X H -0.0732 0.634 0.283 0.134 Uiso 1 1 calc R A 1
C50X C -0.0227(7) 0.6775(8) 0.3296(7) 0.129(7) Uani 1 1 d . A 1
H50X H -0.0351 0.6623 0.3575 0.155 Uiso 1 1 calc R A 1
C51X C 0.0193(5) 0.7183(8) 0.3353(4) 0.105(5) Uani 1 1 d . A 1
H51X H 0.0351 0.7305 0.3667 0.126 Uiso 1 1 calc R A 1
C52X C 0.0374(3) 0.7409(6) 0.2931(3) 0.077(3) Uani 1 1 d . A 1
C53X C -0.0540(4) 0.6530(6) 0.1969(5) 0.095(4) Uani 1 1 d . A 1
H53X H -0.0311 0.6562 0.1728 0.114 Uiso 1 1 calc R A 1
C54X C -0.0996(4) 0.6949(8) 0.1764(6) 0.128(5) Uani 1 1 d . A 1
H54D H -0.1149 0.6759 0.1455 0.192 Uiso 1 1 calc R A 1
H54E H -0.09 0.7412 0.1714 0.192 Uiso 1 1 calc R A 1
H54F H -0.1226 0.6941 0.1996 0.192 Uiso 1 1 calc R A 1
C55X C -0.0699(5) 0.5793(8) 0.1982(6) 0.141(6) Uani 1 1 d . A 1
H55D H -0.0866 0.5661 0.1661 0.211 Uiso 1 1 calc R A 1
H55E H -0.0918 0.5739 0.222 0.211 Uiso 1 1 calc R A 1
H55F H -0.0413 0.5509 0.2072 0.211 Uiso 1 1 calc R A 1
C56X C 0.0815(4) 0.7871(10) 0.3003(4) 0.111(6) Uani 1 1 d . A 1
H56X H 0.0945 0.789 0.2689 0.133 Uiso 1 1 calc R A 1
C57X C 0.1222(4) 0.7593(11) 0.3395(4) 0.176(10) Uani 1 1 d . A 1
H57D H 0.1306 0.7139 0.3307 0.264 Uiso 1 1 calc R A 1
H57E H 0.1108 0.7585 0.371 0.264 Uiso 1 1 calc R A 1
H57F H 0.1508 0.7881 0.3416 0.264 Uiso 1 1 calc R A 1
C58X C 0.0686(5) 0.8584(10) 0.3134(6) 0.150(7) Uani 1 1 d . A 1
H58D H 0.0977 0.8863 0.3172 0.225 Uiso 1 1 calc R A 1
H58E H 0.0553 0.8579 0.3439 0.225 Uiso 1 1 calc R A 1
H58F H 0.0444 0.8767 0.2875 0.225 Uiso 1 1 calc R A 1
F1Y F 0.3212(2) 0.6734(3) 0.03007(18) 0.0760(16) Uani 1 1 d . B 1
F2Y F 0.3688(2) 0.5851(4) 0.0904(2) 0.098(2) Uani 1 1 d . B 1
F3Y F 0.4344(2) 0.4999(3) 0.0604(2) 0.0839(18) Uani 1 1 d . B 1
F4Y F 0.4517(2) 0.5061(3) -0.0325(2) 0.0820(17) Uani 1 1 d . B 1
F5Y F 0.4043(2) 0.5935(3) -0.09435(17) 0.0666(15) Uani 1 1 d . B 1
F6Y F 0.43565(17) 0.7203(3) -0.06062(18) 0.0629(14) Uani 1 1 d . B 1
F7Y F 0.48343(17) 0.7865(3) -0.1200(2) 0.0690(15) Uani 1 1 d . B 1
F8Y F 0.4383(2) 0.8292(3) -0.20793(19) 0.0704(15) Uani 1 1 d . B 1
F9Y F 0.3428(2) 0.7998(3) -0.23575(19) 0.0796(17) Uani 1 1 d . B 1
F10Y F 0.29338(18) 0.7341(3) -0.17723(19) 0.0742(16) Uani 1 1 d . B 1
F11Y F 0.2312(2) 0.7519(3) -0.1109(2) 0.095(2) Uani 1 1 d . B 1
F12Y F 0.2003(2) 0.8667(4) -0.0816(2) 0.108(2) Uani 1 1 d . B 1
F13Y F 0.2562(2) 0.9396(3) -0.0108(2) 0.0850(18) Uani 1 1 d . B 1
F14Y F 0.3434(2) 0.8910(3) 0.0300(2) 0.0710(15) Uani 1 1 d . B 1
F15Y F 0.37599(17) 0.7763(3) 0.00006(19) 0.0668(15) Uani 1 1 d . B 1
F16Y F 0.2413(2) 0.6484(3) -0.0390(2) 0.093(2) Uani 1 1 d . B 1
F17Y F 0.1765(2) 0.5566(4) -0.0728(3) 0.109(2) Uani 1 1 d . B 1
F18Y F 0.1859(2) 0.4847(3) -0.1538(2) 0.100(2) Uani 1 1 d . B 1
F19Y F 0.2626(2) 0.5097(3) -0.1998(2) 0.0800(17) Uani 1 1 d . B 1
F20Y F 0.32637(18) 0.6036(3) -0.16894(18) 0.0640(14) Uani 1 1 d . B 1
C1Y C 0.3606(3) 0.6398(4) -0.0363(3) 0.0433(19) Uani 1 1 d . B 1
C2Y C 0.3532(3) 0.6330(5) 0.0117(3) 0.054(2) Uani 1 1 d . B 1
C3Y C 0.3774(4) 0.5869(5) 0.0441(3) 0.059(2) Uani 1 1 d . B 1
C4Y C 0.4106(4) 0.5449(5) 0.0290(3) 0.061(3) Uani 1 1 d . B 1
C5Y C 0.4198(3) 0.5485(5) -0.0168(3) 0.056(2) Uani 1 1 d . B 1
C6Y C 0.3947(3) 0.5944(4) -0.0479(3) 0.050(2) Uani 1 1 d . B 1
C7Y C 0.3617(3) 0.7218(4) -0.1153(3) 0.0420(19) Uani 1 1 d . B 1
C8Y C 0.4099(3) 0.7372(4) -0.1035(3) 0.0446(19) Uani 1 1 d . B 1
C9Y C 0.4360(3) 0.7728(4) -0.1344(3) 0.051(2) Uani 1 1 d . B 1
C10Y C 0.4130(4) 0.7931(4) -0.1785(3) 0.052(2) Uani 1 1 d . B 1
C11Y C 0.3660(4) 0.7800(4) -0.1916(3) 0.054(2) Uani 1 1 d . B 1
C12Y C 0.3414(3) 0.7449(4) -0.1608(3) 0.047(2) Uani 1 1 d . B 1
C13Y C 0.3055(3) 0.7556(4) -0.0559(3) 0.046(2) Uani 1 1 d . B 1
C14Y C 0.2610(3) 0.7833(5) -0.0749(3) 0.057(2) Uani 1 1 d . B 1
C15Y C 0.2442(4) 0.8434(6) -0.0609(4) 0.070(3) Uani 1 1 d . B 1
C16Y C 0.2717(4) 0.8802(5) -0.0256(4) 0.062(3) Uani 1 1 d . B 1
C17Y C 0.3160(3) 0.8555(5) -0.0054(3) 0.051(2) Uani 1 1 d . B 1
C18Y C 0.3314(3) 0.7954(5) -0.0207(3) 0.050(2) Uani 1 1 d . B 1
C19Y C 0.2872(3) 0.6342(4) -0.1028(3) 0.044(2) Uani 1 1 d . B 1
C20Y C 0.2478(3) 0.6175(6) -0.0806(3) 0.067(3) Uani 1 1 d . B 1
C21Y C 0.2146(4) 0.5675(6) -0.0970(4) 0.070(3) Uani 1 1 d . B 1
C22Y C 0.2189(4) 0.5335(5) -0.1367(4) 0.070(3) Uani 1 1 d . B 1
C23Y C 0.2569(4) 0.5451(5) -0.1597(3) 0.056(2) Uani 1 1 d . B 1
C24Y C 0.2897(3) 0.5946(4) -0.1430(3) 0.045(2) Uani 1 1 d . B 1
B1Y B 0.3288(3) 0.6878(5) -0.0772(3) 0.042(2) Uani 1 1 d . B 1
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
Tm N1 2.214(7) . ?
Tm N2 2.225(7) . ?
Tm N3 2.227(6) . ?
Tm N4 2.250(7) . ?
N1 C1 1.388(12) . ?
N1 C6 1.442(11) . ?
N2 C3 1.321(13) . ?
N2 C18 1.456(13) . ?
N3 C32 1.321(11) . ?
N3 C35 1.479(11) . ?
N4 C30 1.370(11) . ?
N4 C47 1.468(11) . ?
C1 C2 1.400(15) . ?
C1 C4 1.513(14) . ?
C2 C3 1.439(16) . ?
C3 C5 1.498(13) . ?
C6 C7 1.387(13) . ?
C6 C11 1.401(13) . ?
C7 C8 1.435(13) . ?
C7 C12 1.521(14) . ?
C8 C9 1.372(15) . ?
C9 C10 1.303(15) . ?
C10 C11 1.397(14) . ?
C11 C15 1.500(15) . ?
C12 C13 1.469(17) . ?
C12 C14 1.543(16) . ?
C15 C17 1.564(17) . ?
C15 C16 1.581(19) . ?
C18 C23 1.396(15) . ?
C18 C19 1.415(17) . ?
C19 C20 1.401(17) . ?
C19 C24 1.523(15) . ?
C20 C21 1.40(2) . ?
C21 C22 1.39(3) . ?
C22 C23 1.367(19) . ?
C23 C27 1.53(2) . ?
C24 C26 1.541(19) . ?
C24 C25 1.562(18) . ?
C27 C29 1.520(17) . ?
C27 C28 1.531(15) . ?
C30 C31 1.387(13) . ?
C30 C33 1.535(12) . ?
C31 C32 1.347(13) . ?
C32 C34 1.559(13) . ?
C35 C36 1.378(13) . ?
C35 C40 1.394(13) . ?
C36 C37 1.391(14) . ?
C36 C41 1.531(14) . ?
C37 C38 1.359(16) . ?
C38 C39 1.320(16) . ?
C39 C40 1.386(14) . ?
C40 C44 1.542(14) . ?
C41 C43 1.504(18) . ?
C41 C42 1.557(17) . ?
C44 C46 1.524(14) . ?
C44 C45 1.544(15) . ?
C47 C52 1.377(12) . ?
C47 C48 1.417(12) . ?
C48 C49 1.410(13) . ?
C48 C53 1.512(13) . ?
C49 C50 1.366(14) . ?
C50 C51 1.341(14) . ?
C51 C52 1.383(13) . ?
C52 C56 1.531(13) . ?
C53 C55 1.509(12) . ?
C53 C54 1.546(14) . ?
C56 C58 1.522(17) . ?
C56 C57 1.612(17) . ?
F1A C2A 1.380(11) . ?
F2A C3A 1.331(11) . ?
F3A C4A 1.361(11) . ?
F4A C5A 1.373(11) . ?
F5A C6A 1.371(9) . ?
F6A C8A 1.351(9) . ?
F7A C9A 1.359(9) . ?
F8A C10A 1.348(10) . ?
F9A C11A 1.353(10) . ?
F10A C12A 1.376(9) . ?
F11A C14A 1.349(10) . ?
F12A C15A 1.347(11) . ?
F13A C16A 1.351(12) . ?
F14A C17A 1.363(12) . ?
F15A C18A 1.361(11) . ?
F16A C20A 1.367(10) . ?
F17A C21A 1.343(11) . ?
F18A C22A 1.340(11) . ?
F19A C23A 1.361(10) . ?
F20A C24A 1.359(9) . ?
C1A C2A 1.365(12) . ?
C1A C6A 1.398(13) . ?
C1A B1A 1.659(13) . ?
C2A C3A 1.373(14) . ?
C3A C4A 1.408(15) . ?
C4A C5A 1.345(13) . ?
C5A C6A 1.350(12) . ?
C7A C12A 1.385(11) . ?
C7A C8A 1.389(11) . ?
C7A B1A 1.653(13) . ?
C8A C9A 1.402(12) . ?
C9A C10A 1.350(12) . ?
C10A C11A 1.355(13) . ?
C11A C12A 1.362(13) . ?
C13A C18A 1.370(12) . ?
C13A C14A 1.380(12) . ?
C13A B1A 1.663(14) . ?
C14A C15A 1.423(13) . ?
C15A C16A 1.324(15) . ?
C16A C17A 1.375(17) . ?
C17A C18A 1.390(15) . ?
C19A C24A 1.381(11) . ?
C19A C20A 1.385(12) . ?
C19A B1A 1.658(13) . ?
C20A C21A 1.373(13) . ?
C21A C22A 1.391(14) . ?
C22A C23A 1.350(14) . ?
C23A C24A 1.369(13) . ?
Tm1X N3X 2.226(6) . ?
Tm1X N4X 2.230(6) . ?
Tm1X N1X 2.238(6) . ?
Tm1X N2X 2.241(6) . ?
N1X C1X 1.365(9) . ?
N1X C6X 1.446(10) . ?
N2X C3X 1.328(10) . ?
N2X C18X 1.442(10) . ?
N3X C30X 1.334(11) . ?
N3X C35X 1.454(11) . ?
N4X C32X 1.345(11) . ?
N4X C47X 1.474(11) . ?
C1X C2X 1.380(11) . ?
C1X C4X 1.522(11) . ?
C2X C3X 1.428(11) . ?
C3X C5X 1.515(11) . ?
C6X C11X 1.405(12) . ?
C6X C7X 1.424(12) . ?
C7X C8X 1.378(12) . ?
C7X C12X 1.523(13) . ?
C8X C9X 1.373(14) . ?
C9X C10X 1.355(13) . ?
C10X C11X 1.391(12) . ?
C11X C15X 1.532(12) . ?
C12X C14X 1.484(15) . ?
C12X C13X 1.550(13) . ?
C15X C16X 1.527(15) . ?
C15X C17X 1.535(13) . ?
C18X C19X 1.403(12) . ?
C18X C23X 1.408(12) . ?
C19X C20X 1.386(14) . ?
C19X C24X 1.543(13) . ?
C20X C21X 1.387(15) . ?
C21X C22X 1.379(15) . ?
C22X C23X 1.409(13) . ?
C23X C27X 1.482(12) . ?
C24X C26X 1.496(14) . ?
C24X C25X 1.499(14) . ?
C27X C28X 1.483(13) . ?
C27X C29X 1.553(13) . ?
C30X C31X 1.423(12) . ?
C30X C33X 1.516(11) . ?
C31X C32X 1.391(12) . ?
C32X C34X 1.515(12) . ?
C35X C36X 1.389(14) . ?
C35X C40X 1.409(13) . ?
C36X C37X 1.414(14) . ?
C36X C41X 1.506(15) . ?
C37X C38X 1.404(17) . ?
C38X C39X 1.370(17) . ?
C39X C40X 1.391(13) . ?
C40X C44X 1.513(14) . ?
C41X C42X 1.535(16) . ?
C41X C43X 1.549(15) . ?
C44X C46X 1.529(13) . ?
C44X C45X 1.561(14) . ?
C47X C52X 1.368(14) . ?
C47X C48X 1.412(14) . ?
C48X C49X 1.362(15) . ?
C48X C53X 1.520(17) . ?
C49X C50X 1.32(2) . ?
C50X C51X 1.42(2) . ?
C51X C52X 1.424(14) . ?
C52X C56X 1.529(17) . ?
C53X C55X 1.542(17) . ?
C53X C54X 1.557(17) . ?
C56X C58X 1.53(2) . ?
C56X C57X 1.552(16) . ?
F1Y C2Y 1.364(10) . ?
F2Y C3Y 1.350(10) . ?
F3Y C4Y 1.355(10) . ?
F4Y C5Y 1.351(10) . ?
F5Y C6Y 1.365(9) . ?
F6Y C8Y 1.341(9) . ?
F7Y C9Y 1.353(9) . ?
F8Y C10Y 1.372(9) . ?
F9Y C11Y 1.359(10) . ?
F10Y C12Y 1.366(9) . ?
F11Y C14Y 1.355(10) . ?
F12Y C15Y 1.354(11) . ?
F13Y C16Y 1.352(10) . ?
F14Y C17Y 1.353(10) . ?
F15Y C18Y 1.345(9) . ?
F16Y C20Y 1.352(10) . ?
F17Y C21Y 1.363(11) . ?
F18Y C22Y 1.377(11) . ?
F19Y C23Y 1.355(10) . ?
F20Y C24Y 1.358(9) . ?
C1Y C6Y 1.391(11) . ?
C1Y C2Y 1.393(11) . ?
C1Y B1Y 1.643(12) . ?
C2Y C3Y 1.391(12) . ?
C3Y C4Y 1.367(13) . ?
C4Y C5Y 1.345(13) . ?
C5Y C6Y 1.378(12) . ?
C7Y C8Y 1.372(11) . ?
C7Y C12Y 1.388(11) . ?
C7Y B1Y 1.658(11) . ?
C8Y C9Y 1.406(11) . ?
C9Y C10Y 1.359(12) . ?
C10Y C11Y 1.335(12) . ?
C11Y C12Y 1.375(11) . ?
C13Y C18Y 1.378(11) . ?
C13Y C14Y 1.390(11) . ?
C13Y B1Y 1.655(12) . ?
C14Y C15Y 1.370(13) . ?
C15Y C16Y 1.367(14) . ?
C16Y C17Y 1.371(13) . ?
C17Y C18Y 1.368(12) . ?
C19Y C24Y 1.384(11) . ?
C19Y C20Y 1.388(12) . ?
C19Y B1Y 1.658(12) . ?
C20Y C21Y 1.392(13) . ?
C21Y C22Y 1.323(14) . ?
C22Y C23Y 1.345(13) . ?
C23Y C24Y 1.379(12) . ?
