#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/07/4100754.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_4100754
loop_
_publ_author_name
'Mark J. Sarsfield'
'Madeleine Helliwell'
_publ_contact_author
;
    Madeleine Helliwell
;
_publ_section_title
;
Extending the Chemistry of the Uranyl Ion: Lewis Acid Coordination to a
UO Oxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1036
_journal_page_last               1037
_journal_paper_doi               10.1021/ja039101y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C54.5 H58.5 B F15 N4 O2 Si4 U'
_chemical_formula_weight         1447.75
_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                112.0950(10)
_cell_angle_beta                 93.2460(10)
_cell_angle_gamma                112.4540(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4316(10)
_cell_length_b                   15.6084(12)
_cell_length_c                   17.2314(13)
_cell_measurement_temperature    100(2)
_cell_volume                     3007.6(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.599
_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_original_formula_sum        'C54.50 H58.50 B F15 N4 O2 Si4 U'
_cod_database_code               4100754
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
U1 U 0.873740(13) 0.553462(12) 0.702456(10) 0.01418(6) Uani 1 1 d U . .
O1 O 0.7711(3) 0.6019(2) 0.75021(19) 0.0180(6) Uani 1 1 d U . .
O2 O 0.9718(3) 0.5130(2) 0.6567(2) 0.0205(6) Uani 1 1 d U . .
N1 N 0.9220(3) 0.6666(3) 0.6376(2) 0.0188(7) Uani 1 1 d U . .
N2 N 1.0198(3) 0.7254(3) 0.7750(2) 0.0188(7) Uani 1 1 d U . .
N3 N 0.7233(3) 0.3896(3) 0.6189(2) 0.0187(7) Uani 1 1 d U . .
N4 N 0.8326(3) 0.4144(3) 0.7390(2) 0.0184(7) Uani 1 1 d U . .
Si1 Si 0.90059(11) 0.64207(10) 0.52770(8) 0.0218(3) Uani 1 1 d U . .
Si2 Si 1.12742(11) 0.80623(10) 0.87009(9) 0.0223(3) Uani 1 1 d U . .
Si3 Si 0.59892(10) 0.33107(10) 0.53951(8) 0.0193(3) Uani 1 1 d U . .
Si4 Si 0.91499(11) 0.38793(10) 0.80223(8) 0.0206(3) Uani 1 1 d U . .
C1 C 1.0077(4) 0.7382(3) 0.7032(3) 0.0180(7) Uani 1 1 d U . .
C2 C 1.0884(4) 0.8312(4) 0.6950(3) 0.0230(9) Uani 1 1 d U . .
C3 C 1.0537(5) 0.9023(4) 0.6886(3) 0.0285(10) Uani 1 1 d U . .
H3 H 0.9806 0.8914 0.6883 0.034 Uiso 1 1 calc R . .
C4 C 1.1268(6) 0.9886(4) 0.6827(4) 0.0403(12) Uani 1 1 d U . .
H4 H 1.1040 1.0371 0.6806 0.048 Uiso 1 1 calc R . .
C5 C 1.2343(6) 1.0028(5) 0.6799(4) 0.0485(14) Uani 1 1 d U . .
H5 H 1.2837 1.0606 0.6753 0.058 Uiso 1 1 calc R . .
C6 C 1.2690(5) 0.9311(5) 0.6841(4) 0.0469(14) Uani 1 1 d U . .
H6 H 1.3414 0.9411 0.6821 0.056 Uiso 1 1 calc R . .
C7 C 1.1961(4) 0.8446(4) 0.6913(4) 0.0323(11) Uani 1 1 d U . .
H7 H 1.2191 0.7963 0.6936 0.039 Uiso 1 1 calc R . .
C8 C 0.7954(5) 0.6839(4) 0.5030(3) 0.0317(11) Uani 1 1 d U . .
H8A H 0.7279 0.6483 0.5166 0.048 Uiso 1 1 calc R . .
H8B H 0.7814 0.6685 0.4429 0.048 Uiso 1 1 calc R . .
H8C H 0.8224 0.7566 0.5368 0.048 Uiso 1 1 calc R . .
C9 C 0.8471(4) 0.5005(4) 0.4694(3) 0.0265(10) Uani 1 1 d U . .
H9A H 0.9050 0.4811 0.4781 0.040 Uiso 1 1 calc R . .
H9B H 0.8221 0.4793 0.4090 0.040 Uiso 1 1 calc R . .
H9C H 0.7863 0.4680 0.4910 0.040 Uiso 1 1 calc R . .
C10 C 1.0276(4) 0.7020(4) 0.4933(3) 0.0296(11) Uani 1 1 d U . .
H10A H 1.0515 0.7749 0.5170 0.044 Uiso 1 1 calc R . .
H10B H 1.0118 0.6741 0.4315 0.044 Uiso 1 1 calc R . .
H10C H 1.0851 0.6880 0.5134 0.044 Uiso 1 1 calc R . .
C11 C 1.0753(5) 0.7813(4) 0.9604(3) 0.0336(12) Uani 1 1 d U . .
H11A H 1.0167 0.8019 0.9709 0.050 Uiso 1 1 calc R . .
H11B H 1.1346 0.8198 1.0112 0.050 Uiso 1 1 calc R . .
H11C H 1.0477 0.7093 0.9458 0.050 Uiso 1 1 calc R . .
C12 C 1.2448(4) 0.7711(4) 0.8556(4) 0.0327(11) Uani 1 1 d U . .
H12A H 1.2174 0.6979 0.8340 0.049 Uiso 1 1 calc R . .
H12B H 1.2970 0.8040 0.9100 0.049 Uiso 1 1 calc R . .
H12C H 1.2807 0.7932 0.8154 0.049 Uiso 1 1 calc R . .
C13 C 1.1701(4) 0.9452(4) 0.9012(4) 0.0312(11) Uani 1 1 d U . .
H13A H 1.2070 0.9640 0.8600 0.047 Uiso 1 1 calc R . .
H13B H 1.2196 0.9850 0.9573 0.047 Uiso 1 1 calc R . .
H13C H 1.1058 0.9582 0.9024 0.047 Uiso 1 1 calc R . .
C14 C 0.7509(4) 0.3508(3) 0.6697(3) 0.0186(8) Uani 1 1 d U . .
C15 C 0.6937(4) 0.2381(4) 0.6471(3) 0.0229(9) Uani 1 1 d U . .
C16 C 0.7036(4) 0.1673(4) 0.5735(3) 0.0287(10) Uani 1 1 d U . .
H16 H 0.7423 0.1894 0.5364 0.034 Uiso 1 1 calc R . .
C17 C 0.6561(5) 0.0632(4) 0.5548(4) 0.0391(12) Uani 1 1 d U . .
H17 H 0.6637 0.0160 0.5058 0.047 Uiso 1 1 calc R . .
C18 C 0.5984(5) 0.0312(4) 0.6090(4) 0.0455(13) Uani 1 1 d U . .
H18 H 0.5666 -0.0382 0.5968 0.055 Uiso 1 1 calc R . .
C19 C 0.5865(5) 0.1014(5) 0.6825(4) 0.0441(13) Uani 1 1 d U . .
H19 H 0.5464 0.0785 0.7186 0.053 Uiso 1 1 calc R . .
C20 C 0.6341(4) 0.2050(4) 0.7020(4) 0.0325(11) Uani 1 1 d U . .
H20 H 0.6264 0.2519 0.7511 0.039 Uiso 1 1 calc R . .
C21 C 0.4796(4) 0.2457(4) 0.5667(3) 0.0260(10) Uani 1 1 d U . .
H21A H 0.4847 0.1825 0.5551 0.039 Uiso 1 1 calc R . .
H21B H 0.4115 0.2314 0.5323 0.039 Uiso 1 1 calc R . .
H21C H 0.4814 0.2793 0.6266 0.039 Uiso 1 1 calc R . .
C22 C 0.6117(4) 0.2553(4) 0.4305(3) 0.0268(10) Uani 1 1 d U . .
H22A H 0.6745 0.2979 0.4167 0.040 Uiso 1 1 calc R . .
H22B H 0.5457 0.2316 0.3885 0.040 Uiso 1 1 calc R . .
H22C H 0.6216 0.1974 0.4300 0.040 Uiso 1 1 calc R . .
C23 C 0.5706(4) 0.4387(4) 0.5387(3) 0.0265(10) Uani 1 1 d U . .
H23A H 0.5512 0.4701 0.5914 0.040 Uiso 1 1 calc R . .
H23B H 0.5104 0.4126 0.4908 0.040 Uiso 1 1 calc R . .
H23C H 0.6355 0.4888 0.5336 0.040 Uiso 1 1 calc R . .
C24 C 0.9291(5) 0.2685(4) 0.7399(3) 0.0285(11) Uani 1 1 d U . .
H24A H 0.8609 0.2098 0.7289 0.043 Uiso 1 1 calc R . .
H24B H 0.9879 0.2664 0.7725 0.043 Uiso 1 1 calc R . .
H24C H 0.9457 0.2674 0.6862 0.043 Uiso 1 1 calc R . .
C25 C 0.8593(5) 0.3817(4) 0.8969(3) 0.0346(12) Uani 1 1 d U . .
H25A H 0.8501 0.4428 0.9275 0.052 Uiso 1 1 calc R . .
H25B H 0.9100 0.3763 0.9344 0.052 Uiso 1 1 calc R . .
H25C H 0.7890 0.3227 0.8780 0.052 Uiso 1 1 calc R . .
C26 C 1.0530(4) 0.4993(4) 0.8367(3) 0.0296(11) Uani 1 1 d U . .
H26A H 1.0853 0.4958 0.7880 0.044 Uiso 1 1 calc R . .
H26B H 1.1003 0.4979 0.8796 0.044 Uiso 1 1 calc R . .
H26C H 1.0448 0.5620 0.8604 0.044 Uiso 1 1 calc R . .
C27 C 0.5808(4) 0.5894(4) 0.7758(3) 0.0233(8) Uani 1 1 d U . .
C28 C 0.4966(4) 0.6172(4) 0.7637(3) 0.0276(9) Uani 1 1 d U . .
C29 C 0.3850(4) 0.5519(5) 0.7456(4) 0.0363(11) Uani 1 1 d U . .
C30 C 0.3520(4) 0.4547(5) 0.7418(4) 0.0403(11) Uani 1 1 d U . .
C31 C 0.4314(5) 0.4242(4) 0.7546(4) 0.0369(11) Uani 1 1 d U . .
C32 C 0.5432(4) 0.4909(4) 0.7715(3) 0.0264(9) Uani 1 1 d U . .
C33 C 0.7492(4) 0.6883(3) 0.9070(3) 0.0198(8) Uani 1 1 d U . .
C34 C 0.7107(4) 0.7470(4) 0.9675(3) 0.0223(9) Uani 1 1 d U . .
C35 C 0.7301(4) 0.7679(4) 1.0537(3) 0.0277(9) Uani 1 1 d U . .
C36 C 0.7915(5) 0.7293(4) 1.0834(3) 0.0331(10) Uani 1 1 d U . .
C37 C 0.8314(5) 0.6687(4) 1.0257(3) 0.0339(11) Uani 1 1 d U . .
C38 C 0.8098(4) 0.6497(4) 0.9403(3) 0.0268(10) Uani 1 1 d U . .
C39 C 0.7572(4) 0.7687(4) 0.7904(3) 0.0199(8) Uani 1 1 d U . .
C40 C 0.7132(4) 0.7667(4) 0.7134(3) 0.0237(9) Uani 1 1 d U . .
C41 C 0.7459(5) 0.8525(4) 0.6970(3) 0.0313(10) Uani 1 1 d U . .
C42 C 0.8271(5) 0.9442(4) 0.7562(4) 0.0310(10) Uani 1 1 d U . .
C43 C 0.8762(4) 0.9499(4) 0.8315(3) 0.0240(9) Uani 1 1 d U . .
C44 C 0.8411(4) 0.8638(4) 0.8464(3) 0.0200(8) Uani 1 1 d U . .
B1 B 0.7145(4) 0.6638(4) 0.8063(3) 0.0197(8) Uani 1 1 d U . .
F1 F 0.5188(3) 0.7119(2) 0.7712(2) 0.0355(7) Uani 1 1 d U . .
F2 F 0.3073(3) 0.5835(3) 0.7345(2) 0.0514(10) Uani 1 1 d U . .
F3 F 0.2446(3) 0.3921(3) 0.7261(2) 0.0550(10) Uani 1 1 d U . .
F4 F 0.4024(3) 0.3311(3) 0.7545(2) 0.0483(9) Uani 1 1 d U . .
F5 F 0.6162(2) 0.4563(2) 0.78671(19) 0.0303(7) Uani 1 1 d U . .
F6 F 0.6496(2) 0.7880(2) 0.94294(18) 0.0284(6) Uani 1 1 d U . .
F7 F 0.6886(3) 0.8246(2) 1.10883(19) 0.0359(7) Uani 1 1 d U . .
F8 F 0.8116(3) 0.7477(3) 1.1667(2) 0.0516(10) Uani 1 1 d U . .
F9 F 0.8919(4) 0.6296(3) 1.0532(2) 0.0540(10) Uani 1 1 d U . .
F10 F 0.8529(3) 0.5901(2) 0.88774(19) 0.0369(8) Uani 1 1 d U . .
F11 F 0.6353(2) 0.6780(2) 0.65121(18) 0.0312(7) Uani 1 1 d U . .
F12 F 0.6957(3) 0.8457(3) 0.6235(2) 0.0446(9) Uani 1 1 d U . .
F13 F 0.8601(3) 1.0280(2) 0.7406(2) 0.0437(8) Uani 1 1 d U . .
F14 F 0.9596(3) 1.0389(2) 0.8886(2) 0.0335(7) Uani 1 1 d U . .
F15 F 0.8938(2) 0.8768(2) 0.92198(17) 0.0261(6) Uani 1 1 d U . .
C1S C -0.0620(6) 0.0417(5) 0.5491(4) 0.0430(13) Uani 1 1 d U . .
H1S H -0.1037 0.0699 0.5821 0.052 Uiso 1 1 calc R . .
C2S C 0.0470(6) 0.1030(5) 0.5560(4) 0.0453(13) Uani 1 1 d U . .
H2S H 0.0787 0.1725 0.5939 0.054 Uiso 1 1 calc R . .
C3S C 0.1097(6) 0.0619(5) 0.5068(4) 0.0431(13) Uani 1 1 d U . .
H3S H 0.1832 0.1036 0.5113 0.052 Uiso 1 1 calc R . .
C4S C 0.3645(11) 0.6095(12) 0.9660(7) 0.060(3) Uani 0.50 1 d PU . .
H4S1 H 0.3394 0.6570 1.0025 0.090 Uiso 0.50 1 calc PR . .
H4S2 H 0.3018 0.5485 0.9258 0.090 Uiso 0.50 1 calc PR . .
H4S3 H 0.4121 0.6406 0.9352 0.090 Uiso 0.50 1 calc PR . .
C5S C 0.4207(10) 0.5848(10) 1.0147(7) 0.053(3) Uani 0.50 1 d PU . .
H5S1 H 0.3709 0.5562 1.0464 0.063 Uiso 0.50 1 calc PR . .
H5S2 H 0.4802 0.6486 1.0569 0.063 Uiso 0.50 1 calc PR . .
C6S C 0.4688(9) 0.5157(9) 0.9766(6) 0.047(3) Uani 0.50 1 d PU . .
H6S1 H 0.5174 0.5449 0.9446 0.057 Uiso 0.50 1 calc PR . .
H6S2 H 0.4085 0.4528 0.9342 0.057 Uiso 0.50 1 calc PR . .
C7S C 0.6840(6) 0.0675(7) 0.8656(7) 0.056(3) Uani 0.50 1 d PGU A 1
H7S H 0.7586 0.0829 0.8686 0.067 Uiso 0.50 1 calc PR A 1
C8S C 0.6040(7) -0.0335(6) 0.8213(6) 0.054(2) Uani 0.50 1 d PGU A 1
H8S H 0.6251 -0.0858 0.7947 0.065 Uiso 0.50 1 calc PR A 1
C9S C 0.4925(7) -0.0566(6) 0.8168(6) 0.064(3) Uani 0.50 1 d PGU A 1
H9S H 0.4390 -0.1242 0.7871 0.077 Uiso 0.50 1 calc PR A 1
C10S C 0.4610(6) 0.0215(8) 0.8566(7) 0.064(3) Uani 0.50 1 d PGU A 1
H10S H 0.3864 0.0061 0.8536 0.077 Uiso 0.50 1 calc PR A 1
C11S C 0.5410(8) 0.1226(7) 0.9009(6) 0.058(3) Uani 0.50 1 d PGU A 1
H11S H 0.5199 0.1748 0.9275 0.070 Uiso 0.50 1 calc PR A 1
C12S C 0.6524(7) 0.1456(6) 0.9054(6) 0.053(2) Uani 0.50 1 d PGU A 1
H12S H 0.7059 0.2132 0.9351 0.064 Uiso 0.50 1 calc PR A 1
C7T C 0.6339(8) 0.0491(8) 0.8567(6) 0.057(2) Uani 0.50 1 d PGU B 2
H7T H 0.6834 0.0625 0.8225 0.068 Uiso 0.50 1 calc PR B 2
C8T C 0.6111(7) -0.0350(7) 0.8751(6) 0.056(2) Uani 0.50 1 d PGU B 2
H8T H 0.6453 -0.0778 0.8531 0.068 Uiso 0.50 1 calc PR B 2
C9T C 0.5370(7) -0.0552(6) 0.9262(6) 0.053(2) Uani 0.50 1 d PGU B 2
H9T H 0.5218 -0.1114 0.9385 0.064 Uiso 0.50 1 calc PR B 2
C10T C 0.4859(7) 0.0088(7) 0.9590(6) 0.053(2) Uani 0.50 1 d PGU B 2
H10T H 0.4364 -0.0047 0.9932 0.064 Uiso 0.50 1 calc PR B 2
C11T C 0.5087(8) 0.0929(7) 0.9407(6) 0.054(2) Uani 0.50 1 d PGU B 2
H11T H 0.4745 0.1357 0.9626 0.065 Uiso 0.50 1 calc PR B 2
C12T C 0.5827(8) 0.1130(7) 0.8895(7) 0.055(2) Uani 0.50 1 d PGU B 2
H12T H 0.5980 0.1693 0.8773 0.066 Uiso 0.50 1 calc PR B 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
U1 O2 1.770(3) . ?
U1 O1 1.898(3) . ?
U1 N1 2.340(4) . ?
U1 N4 2.360(4) . ?
U1 N3 2.377(4) . ?
U1 N2 2.406(4) . ?
U1 C1 2.749(4) . ?
U1 C14 2.759(5) . ?
O1 B1 1.545(6) . ?
N1 C1 1.331(6) . ?
N1 Si1 1.768(4) . ?
N2 C1 1.335(6) . ?
N2 Si2 1.775(4) . ?
N3 C14 1.343(6) . ?
N3 Si3 1.769(4) . ?
N4 C14 1.321(6) . ?
N4 Si4 1.769(4) . ?
Si1 C9 1.855(5) . ?
Si1 C10 1.857(5) . ?
Si1 C8 1.858(5) . ?
Si2 C11 1.852(5) . ?
Si2 C12 1.858(5) . ?
Si2 C13 1.860(5) . ?
Si3 C23 1.864(5) . ?
Si3 C22 1.865(5) . ?
Si3 C21 1.867(5) . ?
Si4 C25 1.853(5) . ?
Si4 C24 1.858(5) . ?
Si4 C26 1.857(5) . ?
C1 C2 1.506(6) . ?
C2 C7 1.390(7) . ?
C2 C3 1.395(7) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.502(6) . ?
C15 C16 1.387(7) . ?
C15 C20 1.394(7) . ?
C16 C17 1.393(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
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 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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 1.387(7) . ?
C27 C32 1.392(7) . ?
C27 B1 1.641(7) . ?
C28 F1 1.344(6) . ?
C28 C29 1.388(7) . ?
C29 F2 1.346(6) . ?
C29 C30 1.382(9) . ?
C30 F3 1.337(6) . ?
C30 C31 1.361(9) . ?
C31 F4 1.353(7) . ?
C31 C32 1.397(7) . ?
C32 F5 1.344(6) . ?
C33 C34 1.378(7) . ?
C33 C38 1.390(7) . ?
C33 B1 1.629(7) . ?
C34 F6 1.353(5) . ?
C34 C35 1.381(7) . ?
C35 F7 1.343(6) . ?
C35 C36 1.368(8) . ?
C36 F8 1.341(6) . ?
C36 C37 1.382(8) . ?
C37 F9 1.346(6) . ?
C37 C38 1.377(7) . ?
C38 F10 1.362(6) . ?
C39 C44 1.388(7) . ?
C39 C40 1.405(6) . ?
C39 B1 1.649(7) . ?
C40 F11 1.345(6) . ?
C40 C41 1.384(7) . ?
C41 F12 1.349(6) . ?
C41 C42 1.364(8) . ?
C42 F13 1.347(6) . ?
C42 C43 1.378(7) . ?
C43 F14 1.346(6) . ?
C43 C44 1.372(7) . ?
C44 F15 1.351(5) . ?
C1S C2S 1.378(9) . ?
C1S C3S 1.386(9) 2_556 ?
C1S H1S 0.9300 . ?
C2S C3S 1.388(9) . ?
C2S H2S 0.9300 . ?
C3S C1S 1.386(9) 2_556 ?
C3S H3S 0.9300 . ?
C4S C5S 1.35(2) . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?
C5S C6S 1.44(2) . ?
C5S H5S1 0.9700 . ?
C5S H5S2 0.9700 . ?
C6S C6S 1.46(3) 2_667 ?
C6S H6S1 0.9700 . ?
C6S H6S2 0.9700 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9300 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9300 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9300 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9300 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9300 . ?
C12S H12S 0.9300 . ?
C7T C8T 1.3900 . ?
C7T C12T 1.3900 . ?
C7T H7T 0.9300 . ?
C8T C9T 1.3900 . ?
C8T H8T 0.9300 . ?
C9T C10T 1.3900 . ?
C9T H9T 0.9300 . ?
C10T C11T 1.3900 . ?
C10T H10T 0.9300 . ?
C11T C12T 1.3900 . ?
C11T H11T 0.9300 . ?
C12T H12T 0.9300 . ?
