#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100273.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_7100273
loop_
_publ_author_name
'Carl Redshaw'
'Mark R.J. Elsegood'
_publ_section_title
;
Synthesis of bis(bora)calix[4]arenes bearing
perfluoroaryl substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509556e
_journal_year                    2005
_chemical_formula_sum            'C60 H62 B2 F10 O4'
_chemical_formula_weight         1058.72
_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                112.636(2)
_cell_angle_beta                 90.622(2)
_cell_angle_gamma                111.418(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5632(12)
_cell_length_b                   14.6088(13)
_cell_length_c                   16.3167(14)
_cell_measurement_temperature    150(2)
_cell_volume                     2734.4(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.286
_cod_database_code               7100273
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
B1 B 0.5866(3) 0.5302(3) 0.1961(2) 0.0211(8) Uani 1 1 d . . .
B2 B 0.5072(3) 0.7499(3) 0.4229(3) 0.0245(9) Uani 1 1 d . . .
O1 O 0.51488(17) 0.4539(2) 0.21753(15) 0.0274(6) Uani 1 1 d . . .
O2 O 0.57416(17) 0.59564(18) 0.16089(15) 0.0239(5) Uani 1 1 d . . .
O3 O 0.57009(18) 0.8052(2) 0.37922(16) 0.0282(6) Uani 1 1 d . . .
O4 O 0.51065(17) 0.66826(19) 0.44154(15) 0.0253(5) Uani 1 1 d . . .
F1 F 0.69056(15) 0.54561(16) 0.21597(13) 0.0298(5) Uani 1 1 d . . .
C1 C 0.4031(3) 0.4111(3) 0.2079(2) 0.0224(7) Uani 1 1 d . . .
C2 C 0.3583(2) 0.3995(3) 0.2810(2) 0.0199(7) Uani 1 1 d . . .
C3 C 0.2466(3) 0.3441(3) 0.2668(2) 0.0211(7) Uani 1 1 d . . .
H3 H 0.2144 0.3351 0.3161 0.025 Uiso 1 1 calc R . .
C4 C 0.1808(3) 0.3018(3) 0.1847(2) 0.0211(7) Uani 1 1 d . A .
C5 C 0.2302(3) 0.3191(3) 0.1144(2) 0.0223(7) Uani 1 1 d . . .
H5 H 0.1869 0.2928 0.0575 0.027 Uiso 1 1 calc R . .
C6 C 0.3403(3) 0.3732(3) 0.1246(2) 0.0210(7) Uani 1 1 d . . .
C7 C 0.0585(3) 0.2379(3) 0.1693(2) 0.0278(8) Uani 1 1 d DU . .
C8 C 0.0016(4) 0.2950(5) 0.1370(4) 0.0429(15) Uani 0.792(6) 1 d PDU A 1
H8A H 0.0203 0.3683 0.1836 0.064 Uiso 0.792(6) 1 calc PR A 1
H8B H -0.0764 0.2541 0.1255 0.064 Uiso 0.792(6) 1 calc PR A 1
H8C H 0.0248 0.2989 0.0813 0.064 Uiso 0.792(6) 1 calc PR A 1
C9 C 0.0304(4) 0.1236(4) 0.0988(4) 0.0460(16) Uani 0.792(6) 1 d PDU A 1
H9A H -0.0474 0.0818 0.0882 0.069 Uiso 0.792(6) 1 calc PR A 1
H9B H 0.0683 0.0891 0.1203 0.069 Uiso 0.792(6) 1 calc PR A 1
H9C H 0.0523 0.1261 0.0424 0.069 Uiso 0.792(6) 1 calc PR A 1
C10 C 0.0195(4) 0.2343(5) 0.2564(3) 0.0429(16) Uani 0.792(6) 1 d PDU A 1
H10A H 0.0374 0.3082 0.3016 0.064 Uiso 0.792(6) 1 calc PR A 1
H10B H 0.0547 0.1990 0.2794 0.064 Uiso 0.792(6) 1 calc PR A 1
H10C H -0.0587 0.1934 0.2438 0.064 Uiso 0.792(6) 1 calc PR A 1
C8X C 0.0023(14) 0.1911(19) 0.0696(11) 0.052(7) Uani 0.208(6) 1 d PDU A 2
H8X1 H 0.0346 0.1444 0.0299 0.078 Uiso 0.208(6) 1 calc PR A 2
H8X2 H 0.0115 0.2507 0.0524 0.078 Uiso 0.208(6) 1 calc PR A 2
H8X3 H -0.0746 0.1487 0.0637 0.078 Uiso 0.208(6) 1 calc PR A 2
C9X C 0.0431(16) 0.1385(16) 0.1894(17) 0.059(7) Uani 0.208(6) 1 d PDU A 2
H9X1 H 0.0780 0.0955 0.1489 0.088 Uiso 0.208(6) 1 calc PR A 2
H9X2 H -0.0339 0.0940 0.1799 0.088 Uiso 0.208(6) 1 calc PR A 2
H9X3 H 0.0755 0.1632 0.2521 0.088 Uiso 0.208(6) 1 calc PR A 2
C10X C 0.0038(16) 0.3076(17) 0.2278(15) 0.061(7) Uani 0.208(6) 1 d PDU A 2
H10D H -0.0738 0.2646 0.2164 0.091 Uiso 0.208(6) 1 calc PR A 2
H10E H 0.0171 0.3697 0.2132 0.091 Uiso 0.208(6) 1 calc PR A 2
H10F H 0.0330 0.3335 0.2916 0.091 Uiso 0.208(6) 1 calc PR A 2
C11 C 0.3904(3) 0.3980(3) 0.0490(2) 0.0239(7) Uani 1 1 d . . .
H11A H 0.4621 0.3948 0.0491 0.029 Uiso 1 1 calc R . .
H11B H 0.3444 0.3440 -0.0100 0.029 Uiso 1 1 calc R . .
C12 C 0.4860(3) 0.6028(3) 0.1237(2) 0.0213(7) Uani 1 1 d . . .
C13 C 0.4012(3) 0.5101(3) 0.0632(2) 0.0222(7) Uani 1 1 d . . .
C14 C 0.3203(3) 0.5227(3) 0.0208(2) 0.0260(8) Uani 1 1 d . . .
H14 H 0.2626 0.4601 -0.0212 0.031 Uiso 1 1 calc R . .
C15 C 0.3214(3) 0.6238(3) 0.0379(2) 0.0290(8) Uani 1 1 d . . .
C16 C 0.4081(3) 0.7139(3) 0.0994(2) 0.0269(8) Uani 1 1 d . . .
H16 H 0.4103 0.7838 0.1118 0.032 Uiso 1 1 calc R . .
C17 C 0.4914(3) 0.7064(3) 0.1436(2) 0.0219(7) Uani 1 1 d . . .
C18 C 0.2332(3) 0.6399(3) -0.0084(3) 0.0368(9) Uani 1 1 d . . .
C19 C 0.1415(3) 0.5305(4) -0.0705(3) 0.0487(11) Uani 1 1 d . . .
H19A H 0.1709 0.4880 -0.1179 0.073 Uiso 1 1 calc R . .
H19B H 0.0868 0.5440 -0.0981 0.073 Uiso 1 1 calc R . .
H19C H 0.1087 0.4904 -0.0347 0.073 Uiso 1 1 calc R . .
C20 C 0.1846(4) 0.7045(4) 0.0629(3) 0.0560(13) Uani 1 1 d . . .
H20A H 0.1561 0.6669 0.1013 0.084 Uiso 1 1 calc R . .
H20B H 0.1263 0.7118 0.0335 0.084 Uiso 1 1 calc R . .
H20C H 0.2402 0.7765 0.0998 0.084 Uiso 1 1 calc R . .
C21 C 0.2825(4) 0.6983(4) -0.0676(3) 0.0459(11) Uani 1 1 d . . .
H21A H 0.3374 0.7703 -0.0297 0.069 Uiso 1 1 calc R . .
H21B H 0.2261 0.7056 -0.0995 0.069 Uiso 1 1 calc R . .
H21C H 0.3156 0.6565 -0.1116 0.069 Uiso 1 1 calc R . .
C22 C 0.5799(3) 0.8127(3) 0.2093(2) 0.0276(8) Uani 1 1 d . . .
H22A H 0.6116 0.8553 0.1743 0.033 Uiso 1 1 calc R . .
H22B H 0.5444 0.8528 0.2532 0.033 Uiso 1 1 calc R . .
C23 C 0.6658(3) 0.8085(3) 0.3457(2) 0.0223(7) Uani 1 1 d . . .
C24 C 0.6725(3) 0.8142(3) 0.2630(2) 0.0244(8) Uani 1 1 d . . .
C25 C 0.7693(3) 0.8256(3) 0.2317(2) 0.0250(8) Uani 1 1 d . . .
H25 H 0.7745 0.8285 0.1747 0.030 Uiso 1 1 calc R . .
C26 C 0.8589(3) 0.8328(3) 0.2801(2) 0.0252(8) Uani 1 1 d . . .
C27 C 0.8479(3) 0.8278(3) 0.3632(2) 0.0240(7) Uani 1 1 d . . .
H27 H 0.9080 0.8330 0.3979 0.029 Uiso 1 1 calc R . .
C28 C 0.7529(3) 0.8154(3) 0.3973(2) 0.0220(7) Uani 1 1 d . . .
C29 C 0.9679(3) 0.8505(3) 0.2483(3) 0.0336(9) Uani 1 1 d . . .
C30 C 0.9608(4) 0.8355(5) 0.1509(3) 0.0584(14) Uani 1 1 d . . .
H30A H 0.9090 0.7622 0.1120 0.088 Uiso 1 1 calc R . .
H30B H 1.0317 0.8462 0.1334 0.088 Uiso 1 1 calc R . .
H30C H 0.9371 0.8885 0.1442 0.088 Uiso 1 1 calc R . .
C31 C 1.0484(3) 0.9657(4) 0.3100(3) 0.0588(14) Uani 1 1 d . . .
H31A H 1.1196 0.9770 0.2931 0.088 Uiso 1 1 calc R . .
H31B H 1.0523 0.9751 0.3729 0.088 Uiso 1 1 calc R . .
H31C H 1.0245 1.0185 0.3032 0.088 Uiso 1 1 calc R . .
C32 C 1.0104(4) 0.7702(4) 0.2573(3) 0.0544(12) Uani 1 1 d . . .
H32A H 0.9577 0.6961 0.2221 0.082 Uiso 1 1 calc R . .
H32B H 1.0222 0.7832 0.3209 0.082 Uiso 1 1 calc R . .
H32C H 1.0785 0.7800 0.2347 0.082 Uiso 1 1 calc R . .
C33 C 0.7426(3) 0.7978(3) 0.4830(2) 0.0252(8) Uani 1 1 d . . .
H33A H 0.8143 0.8307 0.5212 0.030 Uiso 1 1 calc R . .
H33B H 0.6964 0.8319 0.5178 0.030 Uiso 1 1 calc R . .
C34 C 0.5823(3) 0.6167(3) 0.4301(2) 0.0213(7) Uani 1 1 d . . .
C35 C 0.6931(3) 0.6774(3) 0.4562(2) 0.0215(7) Uani 1 1 d . . .
C36 C 0.7590(3) 0.6209(3) 0.4470(2) 0.0233(7) Uani 1 1 d . . .
H36 H 0.8346 0.6610 0.4649 0.028 Uiso 1 1 calc R . .
C37 C 0.7191(3) 0.5088(3) 0.4129(2) 0.0230(7) Uani 1 1 d . . .
C38 C 0.6076(3) 0.4530(3) 0.3906(2) 0.0224(7) Uani 1 1 d . . .
H38 H 0.5778 0.3764 0.3689 0.027 Uiso 1 1 calc R . .
C39 C 0.5383(3) 0.5052(3) 0.3988(2) 0.0221(7) Uani 1 1 d . . .
C40 C 0.7965(3) 0.4517(3) 0.4017(2) 0.0282(8) Uani 1 1 d . . .
C41 C 0.8850(3) 0.4947(4) 0.3529(3) 0.0429(10) Uani 1 1 d . . .
H41A H 0.8527 0.4813 0.2932 0.064 Uiso 1 1 calc R . .
H41B H 0.9339 0.4577 0.3461 0.064 Uiso 1 1 calc R . .
H41C H 0.9252 0.5726 0.3880 0.064 Uiso 1 1 calc R . .
C42 C 0.7389(4) 0.3294(3) 0.3475(3) 0.0521(12) Uani 1 1 d . . .
H42A H 0.6835 0.2995 0.3790 0.078 Uiso 1 1 calc R . .
H42B H 0.7910 0.2962 0.3411 0.078 Uiso 1 1 calc R . .
H42C H 0.7052 0.3140 0.2876 0.078 Uiso 1 1 calc R . .
C43 C 0.8473(4) 0.4751(4) 0.4959(3) 0.0504(12) Uani 1 1 d . . .
H43A H 0.8890 0.5531 0.5293 0.076 Uiso 1 1 calc R . .
H43B H 0.8950 0.4369 0.4901 0.076 Uiso 1 1 calc R . .
H43C H 0.7905 0.4502 0.5284 0.076 Uiso 1 1 calc R . .
C44 C 0.4180(3) 0.4395(3) 0.3759(2) 0.0265(8) Uani 1 1 d . . .
H44A H 0.3845 0.4836 0.4185 0.032 Uiso 1 1 calc R . .
H44B H 0.4042 0.3753 0.3886 0.032 Uiso 1 1 calc R . .
C45 C 0.4112(3) 0.7863(3) 0.4581(2) 0.0248(8) Uani 1 1 d . . .
C46 C 0.4227(3) 0.8663(3) 0.5447(2) 0.0266(8) Uani 1 1 d . . .
C47 C 0.3379(3) 0.8926(3) 0.5764(2) 0.0286(8) Uani 1 1 d . . .
H47 H 0.3489 0.9472 0.6353 0.034 Uiso 1 1 calc R . .
C48 C 0.2372(3) 0.8394(3) 0.5225(2) 0.0258(8) Uani 1 1 d . . .
C49 C 0.2230(3) 0.7622(3) 0.4361(2) 0.0245(8) Uani 1 1 d . . .
H49 H 0.1546 0.7263 0.3981 0.029 Uiso 1 1 calc R . .
C50 C 0.3090(3) 0.7369(3) 0.4047(2) 0.0241(8) Uani 1 1 d . . .
C51 C 0.5299(3) 0.9258(3) 0.6068(3) 0.0383(10) Uani 1 1 d . . .
F2 F 0.60804(19) 0.9771(2) 0.57145(18) 0.0606(8) Uani 1 1 d . . .
F3 F 0.5632(2) 0.8574(2) 0.62341(15) 0.0512(7) Uani 1 1 d . . .
F4 F 0.5288(2) 0.9969(2) 0.68712(17) 0.0697(9) Uani 1 1 d . . .
C52 C 0.1432(3) 0.8626(3) 0.5560(3) 0.0354(9) Uani 1 1 d . . .
F5 F 0.05654(19) 0.7715(2) 0.5380(2) 0.0692(9) Uani 1 1 d . . .
F6 F 0.1134(2) 0.9159(2) 0.5172(2) 0.0672(8) Uani 1 1 d . . .
F7 F 0.16127(18) 0.9212(2) 0.64386(16) 0.0532(7) Uani 1 1 d . . .
C53 C 0.2846(3) 0.6537(3) 0.3094(2) 0.0334(9) Uani 1 1 d . . .
F8 F 0.2638(3) 0.6906(3) 0.25164(16) 0.0788(10) Uani 1 1 d . . .
F9 F 0.1981(2) 0.5643(2) 0.29540(18) 0.0733(10) Uani 1 1 d . . .
F10 F 0.36403(17) 0.62239(18) 0.28461(14) 0.0389(6) Uani 1 1 d . . .
C54 C 0.7119(11) 1.0431(9) 0.1160(6) 0.096(4) Uani 0.568(5) 1 d PDU B 1
H54A H 0.6685 1.0006 0.1467 0.144 Uiso 0.568(5) 1 calc PR B 1
H54B H 0.6995 1.1095 0.1323 0.144 Uiso 0.568(5) 1 calc PR B 1
H54C H 0.7883 1.0619 0.1344 0.144 Uiso 0.568(5) 1 calc PR B 1
C55 C 0.6788(6) 0.9745(6) 0.0109(5) 0.0615(19) Uani 0.568(5) 1 d PDU B 1
C56 C 0.5996(7) 0.8758(6) -0.0202(6) 0.063(2) Uani 0.568(5) 1 d PDU B 1
H56 H 0.5636 0.8458 0.0189 0.075 Uiso 0.568(5) 1 calc PR B 1
C57 C 0.5737(8) 0.8206(7) -0.1123(7) 0.064(2) Uani 0.568(5) 1 d PDU B 1
H57 H 0.5162 0.7511 -0.1385 0.077 Uiso 0.568(5) 1 calc PR B 1
C58 C 0.6297(8) 0.8644(7) -0.1675(6) 0.063(2) Uani 0.568(5) 1 d PDU B 1
H58 H 0.6135 0.8254 -0.2313 0.075 Uiso 0.568(5) 1 calc PR B 1
C59 C 0.7089(7) 0.9651(7) -0.1274(6) 0.069(2) Uani 0.568(5) 1 d PDU B 1
H59 H 0.7495 0.9969 -0.1637 0.083 Uiso 0.568(5) 1 calc PR B 1
C60 C 0.7320(7) 1.0233(6) -0.0333(6) 0.063(2) Uani 0.568(5) 1 d PDU B 1
H60 H 0.7847 1.0954 -0.0047 0.075 Uiso 0.568(5) 1 calc PR B 1
C54X C 0.5503(15) 0.8580(14) -0.1401(8) 0.131(6) Uani 0.432(5) 1 d PDU B 2
H54D H 0.5999 0.8322 -0.1759 0.196 Uiso 0.432(5) 1 calc PR B 2
H54E H 0.5337 0.9067 -0.1603 0.196 Uiso 0.432(5) 1 calc PR B 2
H54F H 0.4838 0.7961 -0.1479 0.196 Uiso 0.432(5) 1 calc PR B 2
C55X C 0.6027(9) 0.9188(9) -0.0406(8) 0.078(3) Uani 0.432(5) 1 d PDU B 2
C56X C 0.6920(9) 0.9062(10) -0.0258(9) 0.080(3) Uani 0.432(5) 1 d PDU B 2
H56X H 0.7193 0.8644 -0.0724 0.096 Uiso 0.432(5) 1 calc PR B 2
C57X C 0.7411(10) 0.9582(11) 0.0615(10) 0.094(3) Uani 0.432(5) 1 d PDU B 2
H57X H 0.8059 0.9525 0.0765 0.113 Uiso 0.432(5) 1 calc PR B 2
C58X C 0.7021(13) 1.0194(12) 0.1306(9) 0.086(4) Uani 0.432(5) 1 d PDU B 2
H58X H 0.7370 1.0535 0.1918 0.104 Uiso 0.432(5) 1 calc PR B 2
C59X C 0.6107(11) 1.0275(9) 0.1051(9) 0.089(3) Uani 0.432(5) 1 d PDU B 2
H59X H 0.5817 1.0709 0.1485 0.107 Uiso 0.432(5) 1 calc PR B 2
C60X C 0.5586(9) 0.9705(9) 0.0129(8) 0.074(3) Uani 0.432(5) 1 d PDU B 2
H60X H 0.4933 0.9723 -0.0063 0.089 Uiso 0.432(5) 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
B1 O2 1.346(4) . ?
B1 O1 1.352(4) . ?
B1 F1 1.359(4) . ?
B2 O4 1.355(5) . ?
B2 O3 1.357(5) . ?
B2 C45 1.611(5) . ?
O1 C1 1.393(4) . ?
O2 C12 1.391(4) . ?
O3 C23 1.406(4) . ?
O4 C34 1.405(4) . ?
C1 C2 1.384(4) . ?
C1 C6 1.390(4) . ?
C2 C3 1.399(4) . ?
C2 C44 1.526(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.395(5) . ?
C4 C7 1.538(4) . ?
C5 C6 1.383(5) . ?
C6 C11 1.517(4) . ?
C7 C9 1.518(6) . ?
C7 C10X 1.522(15) . ?
C7 C10 1.534(6) . ?
C7 C8 1.539(6) . ?
C7 C9X 1.551(16) . ?
C7 C8X 1.560(14) . ?
C11 C13 1.513(5) . ?
C12 C13 1.393(5) . ?
C12 C17 1.393(5) . ?
C13 C14 1.395(5) . ?
C14 C15 1.387(5) . ?
C15 C16 1.396(5) . ?
C15 C18 1.543(5) . ?
C16 C17 1.394(5) . ?
C17 C22 1.527(5) . ?
C18 C20 1.518(6) . ?
C18 C21 1.531(6) . ?
C18 C19 1.550(6) . ?
C22 C24 1.511(5) . ?
C23 C24 1.386(5) . ?
C23 C28 1.393(4) . ?
C24 C25 1.391(5) . ?
C25 C26 1.390(5) . ?
C26 C27 1.392(5) . ?
C26 C29 1.536(5) . ?
C27 C28 1.388(5) . ?
C28 C33 1.516(5) . ?
C29 C30 1.517(6) . ?
C29 C32 1.535(6) . ?
C29 C31 1.539(6) . ?
C33 C35 1.509(5) . ?
C34 C39 1.383(5) . ?
C34 C35 1.396(5) . ?
C35 C36 1.396(5) . ?
C36 C37 1.388(5) . ?
C37 C38 1.394(5) . ?
C37 C40 1.536(5) . ?
C38 C39 1.389(5) . ?
C39 C44 1.514(5) . ?
C40 C41 1.525(5) . ?
C40 C42 1.528(5) . ?
C40 C43 1.535(5) . ?
C45 C50 1.401(5) . ?
C45 C46 1.406(5) . ?
C46 C47 1.385(5) . ?
C46 C51 1.505(5) . ?
C47 C48 1.384(5) . ?
C48 C49 1.381(5) . ?
C48 C52 1.493(5) . ?
C49 C50 1.393(5) . ?
C50 C53 1.498(5) . ?
C51 F4 1.326(4) . ?
C51 F2 1.336(5) . ?
C51 F3 1.347(5) . ?
C52 F7 1.320(4) . ?
C52 F6 1.332(5) . ?
C52 F5 1.337(4) . ?
C53 F8 1.324(5) . ?
C53 F10 1.328(4) . ?
C53 F9 1.334(5) . ?
C54 C55 1.574(6) . ?
C55 C60 1.257(10) . ?
C55 C56 1.336(9) . ?
C56 C57 1.372(11) . ?
C57 C58 1.379(13) . ?
C58 C59 1.355(11) . ?
C59 C60 1.403(11) . ?
C54X C55X 1.527(6) . ?
C55X C60X 1.234(12) . ?
C55X C56X 1.323(11) . ?
C56X C57X 1.352(14) . ?
C57X C58X 1.390(15) . ?
C58X C59X 1.363(15) . ?
C59X C60X 1.428(13) . ?
