#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/08/4020838.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_4020838
loop_
_publ_author_name
'Fei Ding'
'Mark T. Valahovic'
'Joseph M. Keane'
'Mitchell R. Anstey'
'Michal Sabat'
'Carl O. Trindle'
'W. Dean Harman'
_publ_section_title
;
 Diastereo- and Enantioselective Dearomatization
 of Rhenium-Bound Naphthalenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2257
_journal_page_last               2267
_journal_paper_doi               10.1021/jo030318k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C31.5 H44 B N8 O4.5 Re'
_chemical_formula_weight         803.76
_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                81.0820(10)
_cell_angle_beta                 72.1760(10)
_cell_angle_gamma                61.7150(10)
_cell_formula_units_Z            4
_cell_length_a                   15.7206(11)
_cell_length_b                   15.8605(11)
_cell_length_c                   18.2303(12)
_cell_measurement_temperature    153(2)
_cell_volume                     3810.4(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.401
_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        'C31.50 H44 B N8 O4.50 Re'
_cod_database_code               4020838
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
Re1 Re 0.549585(9) 0.075860(9) 0.240467(7) 0.01902(4) Uani 1 1 d . . .
Re2 Re 0.608566(10) 0.301132(9) 0.750395(7) 0.01826(4) Uani 1 1 d . . .
O1A O 0.8201(2) -0.0554(2) -0.00395(17) 0.0370(7) Uani 1 1 d . . .
O2A O 0.8286(2) 0.07864(19) 0.00675(14) 0.0295(6) Uani 1 1 d . . .
O3A O 0.7360(2) 0.1766(2) 0.35380(19) 0.0420(7) Uani 1 1 d . . .
O4A O 0.6018(2) -0.12290(18) 0.31039(15) 0.0290(6) Uani 1 1 d . . .
O1B O 0.3945(3) 0.4892(2) 0.53810(18) 0.0468(8) Uani 1 1 d . . .
O2B O 0.4594(2) 0.3298(2) 0.54927(16) 0.0368(7) Uani 1 1 d . . .
O3B O 0.2740(3) 0.6184(2) 0.9057(2) 0.0564(10) Uani 1 1 d . . .
O4B O 0.5176(2) 0.1828(2) 0.85901(16) 0.0327(6) Uani 1 1 d . . .
N1A N 0.4741(2) 0.1323(2) 0.35528(17) 0.0236(6) Uani 1 1 d . . .
N2A N 0.3864(2) 0.2142(2) 0.36939(19) 0.0296(7) Uani 1 1 d . . .
N3A N 0.4953(2) 0.2289(2) 0.20209(18) 0.0270(7) Uani 1 1 d . . .
N4A N 0.4025(2) 0.2950(2) 0.2405(2) 0.0311(7) Uani 1 1 d . . .
N5A N 0.3985(2) 0.1037(2) 0.24601(18) 0.0264(6) Uani 1 1 d . . .
N6A N 0.3187(2) 0.1902(2) 0.2736(2) 0.0322(7) Uani 1 1 d . . .
N7A N 0.5730(2) 0.0349(2) 0.12629(17) 0.0239(6) Uani 1 1 d . . .
N8A N 0.6166(2) -0.0536(2) 0.02697(18) 0.0297(7) Uani 1 1 d . . .
N1B N 0.6315(2) 0.3490(2) 0.84335(17) 0.0230(6) Uani 1 1 d . . .
N2B N 0.7154(2) 0.3601(2) 0.83333(17) 0.0240(6) Uani 1 1 d . . .
N3B N 0.6863(2) 0.3817(2) 0.67284(17) 0.0249(6) Uani 1 1 d . . .
N4B N 0.7635(2) 0.3842(2) 0.69028(17) 0.0250(6) Uani 1 1 d . . .
N5B N 0.7617(2) 0.1937(2) 0.74765(17) 0.0230(6) Uani 1 1 d . . .
N6B N 0.8322(2) 0.2209(2) 0.74772(18) 0.0255(6) Uani 1 1 d . . .
N7B N 0.6410(2) 0.2173(2) 0.65490(17) 0.0225(6) Uani 1 1 d . . .
N8B N 0.6561(2) 0.1026(2) 0.59056(17) 0.0264(6) Uani 1 1 d . . .
C1A C 0.7863(2) -0.0486(2) 0.16650(19) 0.0210(6) Uani 1 1 d . . .
H1A H 0.7600 -0.0812 0.1447 0.025 Uiso 1 1 calc R . .
C2A C 0.7032(2) 0.0524(2) 0.1842(2) 0.0211(6) Uani 1 1 d . . .
C3A C 0.6711(3) 0.0953(3) 0.2580(2) 0.0242(7) Uani 1 1 d . . .
C4A C 0.7272(3) 0.0439(3) 0.3186(2) 0.0276(8) Uani 1 1 d . . .
H4A H 0.6772 0.0552 0.3687 0.033 Uiso 1 1 calc R . .
C5A C 0.8110(3) -0.1214(3) 0.3720(2) 0.0374(10) Uani 1 1 d . . .
H5A H 0.7922 -0.0926 0.4188 0.045 Uiso 1 1 calc R . .
C6A C 0.8614(3) -0.2193(3) 0.3676(3) 0.0425(11) Uani 1 1 d . . .
H6A H 0.8772 -0.2559 0.4110 0.051 Uiso 1 1 calc R . .
C7A C 0.8887(3) -0.2631(3) 0.2993(3) 0.0363(9) Uani 1 1 d . . .
H7A H 0.9236 -0.3294 0.2955 0.044 Uiso 1 1 calc R . .
C8A C 0.8630(3) -0.2062(3) 0.2358(2) 0.0300(8) Uani 1 1 d . . .
H8A H 0.8793 -0.2359 0.1900 0.036 Uiso 1 1 calc R . .
C9A C 0.8138(3) -0.1060(3) 0.2380(2) 0.0235(7) Uani 1 1 d . . .
C10A C 0.7868(3) -0.0634(3) 0.3079(2) 0.0264(7) Uani 1 1 d . . .
C11A C 0.8786(3) -0.0460(2) 0.10053(19) 0.0213(6) Uani 1 1 d . . .
C12A C 0.9164(3) 0.0162(3) 0.1219(2) 0.0256(7) Uani 1 1 d . . .
H12A H 0.9679 0.0207 0.0790 0.038 Uiso 1 1 calc R . .
H12B H 0.9432 -0.0116 0.1654 0.038 Uiso 1 1 calc R . .
H12C H 0.8620 0.0791 0.1348 0.038 Uiso 1 1 calc R . .
C13A C 0.9663(3) -0.1453(3) 0.0793(2) 0.0308(8) Uani 1 1 d . . .
H13A H 1.0175 -0.1397 0.0367 0.046 Uiso 1 1 calc R . .
H13B H 0.9434 -0.1852 0.0652 0.046 Uiso 1 1 calc R . .
H13C H 0.9933 -0.1733 0.1228 0.046 Uiso 1 1 calc R . .
C14A C 0.8390(3) -0.0096(3) 0.0291(2) 0.0247(7) Uani 1 1 d . . .
C15A C 0.7914(3) 0.1162(3) -0.0616(2) 0.0385(10) Uani 1 1 d . . .
H15A H 0.8368 0.0748 -0.1044 0.058 Uiso 1 1 calc R . .
H15B H 0.7865 0.1792 -0.0736 0.058 Uiso 1 1 calc R . .
H15C H 0.7264 0.1193 -0.0519 0.058 Uiso 1 1 calc R . .
C16A C 0.7965(3) 0.0843(3) 0.3223(2) 0.0337(9) Uani 1 1 d . . .
H16A H 0.8403 0.0435 0.3544 0.040 Uiso 1 1 calc R . .
H16B H 0.8377 0.0876 0.2711 0.040 Uiso 1 1 calc R . .
C17A C 0.7927(5) 0.2260(4) 0.3497(4) 0.0640(16) Uani 1 1 d . . .
H17A H 0.8487 0.1861 0.3705 0.096 Uiso 1 1 calc R . .
H17B H 0.7511 0.2838 0.3789 0.096 Uiso 1 1 calc R . .
H17C H 0.8166 0.2416 0.2969 0.096 Uiso 1 1 calc R . .
C18A C 0.4903(3) 0.0962(3) 0.4239(2) 0.0256(7) Uani 1 1 d . . .
H18A H 0.5455 0.0398 0.4309 0.031 Uiso 1 1 calc R . .
C19A C 0.4134(3) 0.1548(3) 0.4837(2) 0.0336(9) Uani 1 1 d . . .
H19A H 0.4072 0.1463 0.5364 0.040 Uiso 1 1 calc R . .
C20A C 0.3485(3) 0.2282(3) 0.4464(2) 0.0362(9) Uani 1 1 d . . .
H20A H 0.2886 0.2790 0.4703 0.043 Uiso 1 1 calc R . .
C21A C 0.5357(3) 0.2791(3) 0.1506(2) 0.0323(8) Uani 1 1 d . . .
H21A H 0.5991 0.2521 0.1162 0.039 Uiso 1 1 calc R . .
C22A C 0.4707(3) 0.3764(3) 0.1553(3) 0.0411(11) Uani 1 1 d . . .
H22A H 0.4809 0.4259 0.1260 0.049 Uiso 1 1 calc R . .
C23A C 0.3877(3) 0.3829(3) 0.2130(3) 0.0427(11) Uani 1 1 d . . .
H23A H 0.3303 0.4394 0.2304 0.051 Uiso 1 1 calc R . .
C24A C 0.3623(3) 0.0552(3) 0.2230(2) 0.0310(8) Uani 1 1 d . . .
H24A H 0.4005 -0.0059 0.2022 0.037 Uiso 1 1 calc R . .
C25A C 0.2587(3) 0.1087(4) 0.2344(3) 0.0488(13) Uani 1 1 d . . .
H25A H 0.2158 0.0913 0.2225 0.059 Uiso 1 1 calc R . .
C26A C 0.2339(3) 0.1932(4) 0.2673(3) 0.0455(12) Uani 1 1 d . . .
H26A H 0.1698 0.2435 0.2824 0.055 Uiso 1 1 calc R . .
C27A C 0.6074(3) -0.0530(3) 0.1024(2) 0.0255(7) Uani 1 1 d . . .
H27A H 0.6231 -0.1073 0.1339 0.031 Uiso 1 1 calc R . .
C28A C 0.5868(3) 0.0385(3) 0.0009(2) 0.0332(9) Uani 1 1 d . . .
H28A H 0.5856 0.0599 -0.0494 0.040 Uiso 1 1 calc R . .
C29A C 0.5595(3) 0.0928(3) 0.0618(2) 0.0313(8) Uani 1 1 d . . .
H29A H 0.5353 0.1590 0.0606 0.038 Uiso 1 1 calc R . .
C30A C 0.6620(3) -0.1394(3) -0.0195(2) 0.0397(10) Uani 1 1 d . . .
H30A H 0.7337 -0.1660 -0.0324 0.060 Uiso 1 1 calc R . .
H30B H 0.6405 -0.1227 -0.0659 0.060 Uiso 1 1 calc R . .
H30C H 0.6416 -0.1858 0.0093 0.060 Uiso 1 1 calc R . .
C31A C 0.5854(3) -0.0464(2) 0.28070(19) 0.0211(6) Uani 1 1 d . . .
C1B C 0.3983(3) 0.3603(2) 0.7126(2) 0.0217(7) Uani 1 1 d . . .
H1B H 0.4326 0.2934 0.6965 0.026 Uiso 1 1 calc R . .
C2B C 0.4798(3) 0.3908(2) 0.7041(2) 0.0226(7) Uani 1 1 d . . .
C3B C 0.4776(3) 0.4424(2) 0.7633(2) 0.0240(7) Uani 1 1 d . . .
C4B C 0.3905(3) 0.4747(3) 0.8352(2) 0.0269(7) Uani 1 1 d . . .
H4B H 0.4188 0.4636 0.8788 0.032 Uiso 1 1 calc R . .
C5B C 0.2716(3) 0.4181(3) 0.9261(2) 0.0362(9) Uani 1 1 d . . .
H5B H 0.2680 0.4540 0.9638 0.043 Uiso 1 1 calc R . .
C6B C 0.2176(3) 0.3668(3) 0.9451(2) 0.0401(10) Uani 1 1 d . . .
H6B H 0.1766 0.3694 0.9947 0.048 Uiso 1 1 calc R . .
C7B C 0.2246(3) 0.3118(3) 0.8907(2) 0.0369(9) Uani 1 1 d . . .
H7B H 0.1887 0.2764 0.9035 0.044 Uiso 1 1 calc R . .
C8B C 0.2847(3) 0.3085(3) 0.8166(2) 0.0263(7) Uani 1 1 d . . .
H8B H 0.2907 0.2691 0.7805 0.032 Uiso 1 1 calc R . .
C9B C 0.3365(3) 0.3635(2) 0.7953(2) 0.0232(7) Uani 1 1 d . . .
C10B C 0.3319(3) 0.4176(3) 0.8513(2) 0.0253(7) Uani 1 1 d . . .
C11B C 0.3318(3) 0.4199(3) 0.6560(2) 0.0253(7) Uani 1 1 d . . .
C12B C 0.2669(3) 0.5239(3) 0.6800(3) 0.0359(9) Uani 1 1 d . . .
H12D H 0.3088 0.5514 0.6824 0.054 Uiso 1 1 calc R . .
H12E H 0.2212 0.5272 0.7297 0.054 Uiso 1 1 calc R . .
H12F H 0.2297 0.5587 0.6430 0.054 Uiso 1 1 calc R . .
C13B C 0.2650(3) 0.3766(3) 0.6497(2) 0.0319(8) Uani 1 1 d . . .
H13D H 0.2363 0.4060 0.6073 0.048 Uiso 1 1 calc R . .
H13E H 0.2123 0.3877 0.6966 0.048 Uiso 1 1 calc R . .
H13F H 0.3046 0.3089 0.6414 0.048 Uiso 1 1 calc R . .
C14B C 0.3985(3) 0.4188(3) 0.5758(2) 0.0306(8) Uani 1 1 d . . .
C15B C 0.5206(4) 0.3233(4) 0.4701(3) 0.0482(12) Uani 1 1 d . . .
H15D H 0.4780 0.3495 0.4359 0.072 Uiso 1 1 calc R . .
H15E H 0.5663 0.2574 0.4578 0.072 Uiso 1 1 calc R . .
H15F H 0.5577 0.3587 0.4645 0.072 Uiso 1 1 calc R . .
C16B C 0.3220(3) 0.5834(3) 0.8312(3) 0.0359(9) Uani 1 1 d . . .
H16C H 0.3617 0.6157 0.8031 0.043 Uiso 1 1 calc R . .
H16D H 0.2727 0.5952 0.8043 0.043 Uiso 1 1 calc R . .
C17B C 0.2071(4) 0.7174(4) 0.9072(4) 0.0669(17) Uani 1 1 d . . .
H17D H 0.2398 0.7510 0.8713 0.100 Uiso 1 1 calc R . .
H17E H 0.1872 0.7412 0.9582 0.100 Uiso 1 1 calc R . .
H17F H 0.1489 0.7271 0.8933 0.100 Uiso 1 1 calc R . .
C18B C 0.5821(3) 0.3640(3) 0.9183(2) 0.0273(8) Uani 1 1 d . . .
H18B H 0.5222 0.3604 0.9413 0.033 Uiso 1 1 calc R . .
C19B C 0.6335(3) 0.3856(3) 0.9566(2) 0.0330(9) Uani 1 1 d . . .
H19B H 0.6151 0.3996 1.0085 0.040 Uiso 1 1 calc R . .
C20B C 0.7163(3) 0.3820(3) 0.9020(2) 0.0312(8) Uani 1 1 d . . .
H20B H 0.7657 0.3928 0.9103 0.037 Uiso 1 1 calc R . .
C21B C 0.6720(3) 0.4371(3) 0.6106(2) 0.0321(9) Uani 1 1 d . . .
H21B H 0.6241 0.4481 0.5857 0.039 Uiso 1 1 calc R . .
C22B C 0.7392(3) 0.4763(3) 0.5879(3) 0.0390(10) Uani 1 1 d . . .
H22B H 0.7443 0.5177 0.5465 0.047 Uiso 1 1 calc R . .
C23B C 0.7955(3) 0.4408(3) 0.6393(2) 0.0344(9) Uani 1 1 d . . .
H23B H 0.8474 0.4536 0.6392 0.041 Uiso 1 1 calc R . .
C24B C 0.8101(3) 0.0995(3) 0.7355(2) 0.0285(8) Uani 1 1 d . . .
H24B H 0.7797 0.0624 0.7328 0.034 Uiso 1 1 calc R . .
C25B C 0.9108(3) 0.0647(3) 0.7274(3) 0.0366(9) Uani 1 1 d . . .
H25B H 0.9603 0.0017 0.7186 0.044 Uiso 1 1 calc R . .
C26B C 0.9230(3) 0.1436(3) 0.7353(2) 0.0320(9) Uani 1 1 d . . .
H26B H 0.9832 0.1434 0.7325 0.038 Uiso 1 1 calc R . .
C27B C 0.6116(3) 0.1517(2) 0.6564(2) 0.0228(7) Uani 1 1 d . . .
H27B H 0.5657 0.1408 0.6979 0.027 Uiso 1 1 calc R . .
C28B C 0.7166(3) 0.1395(3) 0.5437(2) 0.0364(9) Uani 1 1 d . . .
H28B H 0.7571 0.1197 0.4942 0.044 Uiso 1 1 calc R . .
C29B C 0.7062(3) 0.2108(3) 0.5834(2) 0.0344(9) Uani 1 1 d . . .
H29B H 0.7382 0.2493 0.5651 0.041 Uiso 1 1 calc R . .
C30B C 0.6416(3) 0.0242(3) 0.5734(2) 0.0351(9) Uani 1 1 d . . .
H30D H 0.6983 -0.0356 0.5780 0.053 Uiso 1 1 calc R . .
H30E H 0.6350 0.0318 0.5219 0.053 Uiso 1 1 calc R . .
H30F H 0.5820 0.0248 0.6091 0.053 Uiso 1 1 calc R . .
C31B C 0.5502(3) 0.2316(2) 0.81712(19) 0.0212(6) Uani 1 1 d . . .
B1A B 0.3347(3) 0.2637(3) 0.3052(3) 0.0335(10) Uani 1 1 d . . .
B1B B 0.8012(3) 0.3271(3) 0.7587(3) 0.0267(8) Uani 1 1 d . . .
H1BA H 0.259(3) 0.332(3) 0.329(2) 0.027(11) Uiso 1 1 d . . .
H1BB H 0.863(3) 0.339(3) 0.754(2) 0.031(11) Uiso 1 1 d . . .
C1H C 0.9042(12) 0.5681(10) 0.4900(9) 0.081(4) Uani 0.50 1 d P . .
C2H C 0.9565(8) 0.5733(7) 0.5274(7) 0.054(3) Uani 0.50 1 d P . .
C3H C 1.0335(8) 0.4938(10) 0.5527(8) 0.070(4) Uani 0.50 1 d P . .
O1F1 O -0.0335(10) 0.2142(9) 0.5170(7) 0.117(4) Uiso 0.50 1 d P . .
C2F1 C 0.0182(10) 0.1116(10) 0.5116(8) 0.074(4) Uiso 0.50 1 d P . .
C3F1 C 0.0618(11) 0.1042(11) 0.4201(9) 0.080(4) Uiso 0.50 1 d P . .
C4F1 C 0.0126(10) 0.1815(10) 0.3898(8) 0.066(3) Uiso 0.50 1 d P . .
C5F1 C -0.0127(12) 0.2369(12) 0.4198(10) 0.087(4) Uiso 0.50 1 d P . .
O1F2 O -0.0054(10) 0.4510(9) 0.1450(8) 0.122(4) Uiso 0.50 1 d P . .
C2F2 C 0.0528(13) 0.5116(12) 0.1458(10) 0.095(5) Uiso 0.50 1 d P . .
C3F2 C 0.1232(14) 0.4636(13) 0.1885(10) 0.100(5) Uiso 0.50 1 d P . .
C4F2 C 0.0681(15) 0.4353(14) 0.2475(11) 0.109(6) Uiso 0.50 1 d P . .
C5F2 C 0.0278(19) 0.3983(18) 0.2193(15) 0.152(9) Uiso 0.50 1 d P . .
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
Re1 C31A 1.841(3) . ?
Re1 N7A 2.148(3) . ?
Re1 N1A 2.155(3) . ?
Re1 N5A 2.173(3) . ?
Re1 C2A 2.185(3) . ?
Re1 C3A 2.193(3) . ?
Re1 N3A 2.233(3) . ?
Re2 C31B 1.843(3) . ?
Re2 N7B 2.143(3) . ?
Re2 N1B 2.148(3) . ?
Re2 N5B 2.183(3) . ?
Re2 C2B 2.186(3) . ?
Re2 C3B 2.193(3) . ?
Re2 N3B 2.232(3) . ?
O1A C14A 1.195(4) . ?
O2A C14A 1.341(4) . ?
O2A C15A 1.462(4) . ?
O3A C16A 1.409(5) . ?
O3A C17A 1.422(6) . ?
O4A C31A 1.191(4) . ?
O1B C14B 1.203(5) . ?
O2B C14B 1.338(5) . ?
O2B C15B 1.456(5) . ?
O3B C16B 1.390(5) . ?
O3B C17B 1.416(6) . ?
O4B C31B 1.182(4) . ?
N1A C18A 1.339(5) . ?
N1A N2A 1.358(4) . ?
N2A C20A 1.354(5) . ?
N2A B1A 1.529(6) . ?
N3A C21A 1.342(5) . ?
N3A N4A 1.367(4) . ?
N4A C23A 1.340(5) . ?
N4A B1A 1.525(5) . ?
N5A C24A 1.324(5) . ?
N5A N6A 1.380(5) . ?
N6A C26A 1.351(5) . ?
N6A B1A 1.526(6) . ?
N7A C27A 1.326(5) . ?
N7A C29A 1.380(4) . ?
N8A C27A 1.338(5) . ?
N8A C28A 1.362(5) . ?
N8A C30A 1.465(5) . ?
N1B C18B 1.342(5) . ?
N1B N2B 1.365(4) . ?
N2B C20B 1.355(5) . ?
N2B B1B 1.541(5) . ?
N3B C21B 1.331(4) . ?
N3B N4B 1.365(4) . ?
N4B C23B 1.343(5) . ?
N4B B1B 1.524(5) . ?
N5B C24B 1.335(5) . ?
N5B N6B 1.368(4) . ?
N6B C26B 1.349(5) . ?
N6B B1B 1.543(5) . ?
N7B C27B 1.318(4) . ?
N7B C29B 1.372(5) . ?
N8B C27B 1.340(5) . ?
N8B C28B 1.362(5) . ?
N8B C30B 1.459(5) . ?
C1A C2A 1.515(5) . ?
C1A C9A 1.523(5) . ?
C1A C11A 1.590(5) . ?
C2A C3A 1.439(5) . ?
C3A C4A 1.516(5) . ?
C4A C10A 1.514(5) . ?
C4A C16A 1.523(5) . ?
C5A C6A 1.371(7) . ?
C5A C10A 1.400(5) . ?
C6A C7A 1.370(7) . ?
C7A C8A 1.390(5) . ?
C8A C9A 1.400(5) . ?
C9A C10A 1.388(5) . ?
C11A C12A 1.515(5) . ?
C11A C14A 1.530(5) . ?
C11A C13A 1.528(5) . ?
C18A C19A 1.399(5) . ?
C19A C20A 1.383(6) . ?
C21A C22A 1.389(6) . ?
C22A C23A 1.373(6) . ?
C24A C25A 1.398(6) . ?
C25A C26A 1.385(7) . ?
C28A C29A 1.347(6) . ?
C1B C9B 1.517(5) . ?
C1B C2B 1.531(5) . ?
C1B C11B 1.573(5) . ?
C2B C3B 1.434(5) . ?
C3B C4B 1.518(5) . ?
C4B C10B 1.514(5) . ?
C4B C16B 1.545(5) . ?
C5B C6B 1.376(6) . ?
C5B C10B 1.401(5) . ?
C6B C7B 1.368(6) . ?
C7B C8B 1.383(5) . ?
C8B C9B 1.397(5) . ?
C9B C10B 1.397(5) . ?
C11B C14B 1.512(5) . ?
C11B C12B 1.519(5) . ?
C11B C13B 1.540(5) . ?
C18B C19B 1.394(5) . ?
C19B C20B 1.357(6) . ?
C21B C22B 1.395(6) . ?
C22B C23B 1.362(6) . ?
C24B C25B 1.374(6) . ?
C25B C26B 1.387(6) . ?
C28B C29B 1.354(6) . ?
C1H C3H 1.177(19) 2_766 ?
C1H C2H 1.253(17) . ?
C2H C3H 1.409(14) . ?
C2H C3H 1.86(2) 2_766 ?
C3H C1H 1.177(19) 2_766 ?
C3H C2H 1.86(2) 2_766 ?
O1F1 C2F1 1.437(17) . ?
O1F1 C5F1 1.712(19) . ?
C2F1 C3F1 1.597(19) . ?
C3F1 C4F1 1.249(18) . ?
C4F1 C5F1 0.957(18) . ?
O1F2 C2F2 1.61(2) . ?
O1F2 C5F2 1.57(3) . ?
C2F2 C3F2 1.40(2) . ?
C3F2 C4F2 1.32(2) . ?
C3F2 C5F2 2.10(3) . ?
C4F2 C5F2 1.29(3) . ?
