#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/02/7100271.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_7100271
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            'C62 H61 B2 F10 N3 O4'
_chemical_formula_weight         1123.76
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3771(4)
_cell_length_b                   28.5640(9)
_cell_length_c                   15.3254(5)
_cell_measurement_temperature    150(2)
_cell_volume                     5855.9(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.275
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7100271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
O1 O 0.44244(9) 0.64063(4) 0.17821(8) 0.0306(2) Uani 1 1 d . . .
O2 O 0.34539(9) 0.69449(4) 0.26824(8) 0.0327(3) Uani 1 1 d . . .
O3 O 0.12074(9) 0.64210(4) 0.25644(8) 0.0321(3) Uani 1 1 d . . .
O4 O 0.22435(9) 0.58511(4) 0.18137(9) 0.0358(3) Uani 1 1 d . . .
C1 C 0.49361(12) 0.61208(6) 0.23670(10) 0.0262(3) Uani 1 1 d . . .
C2 C 0.48574(12) 0.56410(6) 0.22505(10) 0.0259(3) Uani 1 1 d . . .
C3 C 0.54643(12) 0.53532(6) 0.27697(11) 0.0275(3) Uani 1 1 d . . .
H3 H 0.5427 0.5024 0.2693 0.033 Uiso 1 1 calc R . .
C4 C 0.61181(12) 0.55308(6) 0.33912(11) 0.0299(3) Uani 1 1 d . . .
C5 C 0.61514(13) 0.60170(6) 0.34927(11) 0.0302(3) Uani 1 1 d . . .
H5 H 0.6583 0.6147 0.3921 0.036 Uiso 1 1 calc R . .
C6 C 0.55726(12) 0.63173(6) 0.29861(11) 0.0287(3) Uani 1 1 d . . .
C7 C 0.68193(13) 0.52159(6) 0.39304(12) 0.0342(4) Uani 1 1 d . . .
C8 C 0.6480(2) 0.47091(9) 0.3920(3) 0.0828(11) Uani 1 1 d . . .
H8A H 0.6535 0.4585 0.3326 0.124 Uiso 1 1 calc R . .
H8B H 0.5783 0.4690 0.4113 0.124 Uiso 1 1 calc R . .
H8C H 0.6903 0.4525 0.4313 0.124 Uiso 1 1 calc R . .
C9 C 0.78774(17) 0.52580(11) 0.3566(2) 0.0696(8) Uani 1 1 d . . .
H9A H 0.8339 0.5078 0.3933 0.104 Uiso 1 1 calc R . .
H9B H 0.8079 0.5588 0.3562 0.104 Uiso 1 1 calc R . .
H9C H 0.7893 0.5135 0.2969 0.104 Uiso 1 1 calc R . .
C10 C 0.6834(2) 0.53757(10) 0.48807(16) 0.0633(7) Uani 1 1 d . . .
H10A H 0.6150 0.5378 0.5111 0.095 Uiso 1 1 calc R . .
H10B H 0.7117 0.5692 0.4916 0.095 Uiso 1 1 calc R . .
H10C H 0.7244 0.5160 0.5226 0.095 Uiso 1 1 calc R . .
C11 C 0.55703(13) 0.68394(6) 0.31545(12) 0.0311(3) Uani 1 1 d . . .
H11A H 0.5455 0.7010 0.2601 0.037 Uiso 1 1 calc R . .
H11B H 0.6226 0.6937 0.3392 0.037 Uiso 1 1 calc R . .
C12 C 0.37468(13) 0.69694(5) 0.35511(11) 0.0276(3) Uani 1 1 d . . .
C13 C 0.47463(13) 0.69552(5) 0.38034(11) 0.0293(3) Uani 1 1 d . . .
C14 C 0.49771(14) 0.70172(6) 0.46794(12) 0.0324(4) Uani 1 1 d . . .
H14 H 0.5656 0.6996 0.4857 0.039 Uiso 1 1 calc R . .
C15 C 0.42466(14) 0.71099(6) 0.53089(12) 0.0339(4) Uani 1 1 d . . .
C16 C 0.32611(14) 0.71237(6) 0.50247(11) 0.0322(4) Uani 1 1 d . . .
H16 H 0.2751 0.7187 0.5439 0.039 Uiso 1 1 calc R . .
C17 C 0.29879(13) 0.70483(6) 0.41564(11) 0.0296(3) Uani 1 1 d . . .
C18 C 0.45151(16) 0.71694(8) 0.62769(13) 0.0424(4) Uani 1 1 d . . .
C19 C 0.5561(2) 0.73749(11) 0.63954(16) 0.0635(7) Uani 1 1 d . . .
H19A H 0.6053 0.7170 0.6114 0.095 Uiso 1 1 calc R . .
H19B H 0.5713 0.7400 0.7019 0.095 Uiso 1 1 calc R . .
H19C H 0.5589 0.7687 0.6129 0.095 Uiso 1 1 calc R . .
C20 C 0.3751(2) 0.74733(12) 0.67562(17) 0.0716(8) Uani 1 1 d . . .
H20A H 0.3960 0.7514 0.7364 0.107 Uiso 1 1 calc R . .
H20B H 0.3095 0.7321 0.6739 0.107 Uiso 1 1 calc R . .
H20C H 0.3707 0.7780 0.6472 0.107 Uiso 1 1 calc R . .
C21 C 0.4497(2) 0.66799(10) 0.67009(18) 0.0669(7) Uani 1 1 d . . .
H21A H 0.4950 0.6471 0.6383 0.100 Uiso 1 1 calc R . .
H21B H 0.3816 0.6554 0.6678 0.100 Uiso 1 1 calc R . .
H21C H 0.4713 0.6704 0.7310 0.100 Uiso 1 1 calc R . .
C22 C 0.18936(13) 0.70398(6) 0.39073(11) 0.0289(3) Uani 1 1 d . . .
H22A H 0.1823 0.7116 0.3280 0.035 Uiso 1 1 calc R . .
H22B H 0.1528 0.7280 0.4246 0.035 Uiso 1 1 calc R . .
C23 C 0.11879(12) 0.62543(6) 0.34117(11) 0.0277(3) Uani 1 1 d . . .
C24 C 0.14425(12) 0.65601(6) 0.40861(11) 0.0286(3) Uani 1 1 d . . .
C25 C 0.12936(14) 0.64064(6) 0.49409(11) 0.0331(4) Uani 1 1 d . . .
H25 H 0.1453 0.6613 0.5406 0.040 Uiso 1 1 calc R . .
C26 C 0.09239(15) 0.59661(7) 0.51427(13) 0.0380(4) Uani 1 1 d . . .
C27 C 0.06919(13) 0.56712(6) 0.44458(13) 0.0361(4) Uani 1 1 d . . .
H27 H 0.0440 0.5367 0.4565 0.043 Uiso 1 1 calc R . .
C28 C 0.08169(12) 0.58079(6) 0.35826(12) 0.0308(3) Uani 1 1 d . . .
C29 C 0.07589(19) 0.58193(8) 0.60992(15) 0.0526(6) Uani 1 1 d . . .
C30 C 0.0799(4) 0.52988(11) 0.6212(2) 0.1006(13) Uani 1 1 d . . .
H30A H 0.0860 0.5223 0.6833 0.151 Uiso 1 1 calc R . .
H30B H 0.1378 0.5174 0.5896 0.151 Uiso 1 1 calc R . .
H30C H 0.0186 0.5159 0.5979 0.151 Uiso 1 1 calc R . .
C31 C -0.0173(3) 0.60429(17) 0.6432(2) 0.1146(17) Uani 1 1 d . . .
H31A H -0.0754 0.5903 0.6142 0.172 Uiso 1 1 calc R . .
H31B H -0.0154 0.6380 0.6310 0.172 Uiso 1 1 calc R . .
H31C H -0.0224 0.5993 0.7063 0.172 Uiso 1 1 calc R . .
C32 C 0.1636(3) 0.60065(17) 0.6687(2) 0.1056(14) Uani 1 1 d . . .
H32A H 0.1597 0.5860 0.7264 0.158 Uiso 1 1 calc R . .
H32B H 0.1579 0.6347 0.6747 0.158 Uiso 1 1 calc R . .
H32C H 0.2278 0.5929 0.6415 0.158 Uiso 1 1 calc R . .
C33 C 0.06310(12) 0.54623(6) 0.28518(13) 0.0336(4) Uani 1 1 d . . .
H33A H 0.0396 0.5630 0.2325 0.040 Uiso 1 1 calc R . .
H33B H 0.0107 0.5237 0.3028 0.040 Uiso 1 1 calc R . .
C34 C 0.23651(12) 0.54159(6) 0.21945(11) 0.0270(3) Uani 1 1 d . . .
C35 C 0.15924(12) 0.52031(6) 0.26495(11) 0.0288(3) Uani 1 1 d . . .
C36 C 0.17397(13) 0.47533(6) 0.29790(11) 0.0306(3) Uani 1 1 d . . .
H36 H 0.1220 0.4610 0.3306 0.037 Uiso 1 1 calc R . .
C37 C 0.26217(13) 0.45093(6) 0.28435(11) 0.0298(3) Uani 1 1 d . . .
C38 C 0.33710(12) 0.47337(6) 0.23731(11) 0.0289(3) Uani 1 1 d . . .
H38 H 0.3977 0.4570 0.2267 0.035 Uiso 1 1 calc R . .
C39 C 0.32738(12) 0.51853(6) 0.20524(10) 0.0263(3) Uani 1 1 d . . .
C40 C 0.27855(14) 0.40069(6) 0.31749(14) 0.0378(4) Uani 1 1 d . . .
C41 C 0.37724(17) 0.39767(8) 0.36838(17) 0.0521(5) Uani 1 1 d . . .
H41A H 0.4334 0.4023 0.3283 0.078 Uiso 1 1 calc R . .
H41B H 0.3828 0.3668 0.3958 0.078 Uiso 1 1 calc R . .
H41C H 0.3785 0.4220 0.4135 0.078 Uiso 1 1 calc R . .
C42 C 0.19323(16) 0.38463(8) 0.37663(17) 0.0509(5) Uani 1 1 d . . .
H42A H 0.2087 0.3536 0.4002 0.076 Uiso 1 1 calc R . .
H42B H 0.1311 0.3831 0.3429 0.076 Uiso 1 1 calc R . .
H42C H 0.1852 0.4069 0.4248 0.076 Uiso 1 1 calc R . .
C43 C 0.28298(19) 0.36745(7) 0.23826(17) 0.0521(5) Uani 1 1 d . . .
H43A H 0.3350 0.3781 0.1979 0.078 Uiso 1 1 calc R . .
H43B H 0.2182 0.3675 0.2084 0.078 Uiso 1 1 calc R . .
H43C H 0.2985 0.3357 0.2582 0.078 Uiso 1 1 calc R . .
C44 C 0.41423(12) 0.54224(6) 0.15941(10) 0.0272(3) Uani 1 1 d . . .
H44A H 0.3884 0.5668 0.1199 0.033 Uiso 1 1 calc R . .
H44B H 0.4506 0.5189 0.1236 0.033 Uiso 1 1 calc R . .
B1 B 0.38067(14) 0.67727(6) 0.19201(12) 0.0285(4) Uani 1 1 d . . .
C45 C 0.33907(13) 0.70140(6) 0.10610(11) 0.0308(3) Uani 1 1 d . . .
C46 C 0.34140(15) 0.67993(6) 0.02489(12) 0.0363(4) Uani 1 1 d . . .
F1 F 0.37851(11) 0.63679(4) 0.01493(8) 0.0522(3) Uani 1 1 d . . .
C47 C 0.30297(16) 0.70009(7) -0.05001(13) 0.0412(4) Uani 1 1 d . . .
F2 F 0.30459(12) 0.67727(5) -0.12597(8) 0.0602(4) Uani 1 1 d . . .
C48 C 0.26070(16) 0.74387(7) -0.04510(13) 0.0433(5) Uani 1 1 d . . .
F3 F 0.22065(12) 0.76322(5) -0.11700(9) 0.0625(4) Uani 1 1 d . . .
C49 C 0.25767(17) 0.76693(7) 0.03321(15) 0.0458(5) Uani 1 1 d . . .
F4 F 0.21417(13) 0.80925(4) 0.03827(10) 0.0684(4) Uani 1 1 d . . .
C50 C 0.29641(15) 0.74592(6) 0.10699(13) 0.0379(4) Uani 1 1 d . . .
F5 F 0.28977(11) 0.77047(4) 0.18122(9) 0.0550(3) Uani 1 1 d . . .
B2 B 0.15431(14) 0.61964(7) 0.18473(13) 0.0294(4) Uani 1 1 d . . .
C51 C 0.11553(12) 0.63906(6) 0.09422(11) 0.0294(3) Uani 1 1 d . . .
C52 C 0.10909(14) 0.60971(7) 0.02177(12) 0.0359(4) Uani 1 1 d . . .
F6 F 0.13599(10) 0.56457(4) 0.02748(8) 0.0508(3) Uani 1 1 d . . .
C53 C 0.07285(15) 0.62482(8) -0.05818(13) 0.0432(5) Uani 1 1 d . . .
F7 F 0.06729(12) 0.59446(6) -0.12510(9) 0.0674(4) Uani 1 1 d . . .
C54 C 0.04182(15) 0.66988(8) -0.06769(12) 0.0442(5) Uani 1 1 d . . .
F8 F 0.00876(11) 0.68544(6) -0.14500(9) 0.0664(4) Uani 1 1 d . . .
C55 C 0.04408(14) 0.69984(7) 0.00239(14) 0.0405(4) Uani 1 1 d . . .
F9 F 0.01496(10) 0.74450(5) -0.00672(10) 0.0586(3) Uani 1 1 d . . .
C56 C 0.08019(13) 0.68418(6) 0.08211(12) 0.0332(4) Uani 1 1 d . . .
F10 F 0.08103(9) 0.71513(4) 0.14801(8) 0.0451(3) Uani 1 1 d . . .
N1 N 0.6096(3) 0.47092(19) 0.0807(3) 0.163(2) Uani 1 1 d . . .
C57 C 0.62392(19) 0.45196(10) 0.0181(2) 0.0705(8) Uani 1 1 d . . .
C58 C 0.64210(18) 0.42656(10) -0.06037(16) 0.0585(6) Uani 1 1 d . . .
H58A H 0.6620 0.3945 -0.0460 0.088 Uiso 1 1 calc R . .
H58B H 0.6957 0.4418 -0.0933 0.088 Uiso 1 1 calc R . .
H58C H 0.5810 0.4259 -0.0957 0.088 Uiso 1 1 calc R . .
N2 N 0.2566(2) 0.82918(9) 0.5070(2) 0.0789(7) Uani 1 1 d . . .
C59 C 0.31362(18) 0.82701(8) 0.4532(2) 0.0542(6) Uani 1 1 d . . .
C60 C 0.3843(2) 0.82384(10) 0.3819(3) 0.0828(10) Uani 1 1 d . . .
H60A H 0.4250 0.7955 0.3888 0.124 Uiso 1 1 calc R . .
H60B H 0.4279 0.8514 0.3824 0.124 Uiso 1 1 calc R . .
H60C H 0.3481 0.8224 0.3265 0.124 Uiso 1 1 calc R . .
N3 N 0.3940(2) 0.88944(17) 0.1529(3) 0.151(2) Uani 1 1 d . . .
C61 C 0.3167(2) 0.90126(11) 0.1374(2) 0.0718(8) Uani 1 1 d . . .
C62 C 0.21841(19) 0.91626(11) 0.12016(19) 0.0626(6) Uani 1 1 d . . .
H62A H 0.1842 0.8928 0.0842 0.094 Uiso 1 1 calc R . .
H62B H 0.2203 0.9462 0.0890 0.094 Uiso 1 1 calc R . .
H62C H 0.1823 0.9202 0.1753 0.094 Uiso 1 1 calc R . .
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
O1 B1 1.350(2) . ?
O1 C1 1.392(2) . ?
O2 B1 1.353(2) . ?
O2 C12 1.389(2) . ?
O3 B2 1.350(2) . ?
O3 C23 1.383(2) . ?
O4 B2 1.361(2) . ?
O4 C34 1.383(2) . ?
C1 C2 1.386(2) . ?
C1 C6 1.393(2) . ?
C2 C3 1.403(2) . ?
C2 C44 1.522(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.398(2) . ?
C4 C7 1.540(2) . ?
C5 C6 1.392(2) . ?
C6 C11 1.513(2) . ?
C7 C8 1.517(3) . ?
C7 C9 1.526(3) . ?
C7 C10 1.527(3) . ?
C11 C13 1.521(2) . ?
C12 C13 1.392(2) . ?
C12 C17 1.394(2) . ?
C13 C14 1.389(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.389(3) . ?
C15 C18 1.536(3) . ?
C16 C17 1.397(3) . ?
C17 C22 1.513(3) . ?
C18 C19 1.528(3) . ?
C18 C20 1.529(3) . ?
C18 C21 1.542(3) . ?
C22 C24 1.522(2) . ?
C23 C28 1.393(2) . ?
C23 C24 1.395(2) . ?
C24 C25 1.396(2) . ?
C25 C26 1.386(3) . ?
C26 C27 1.395(3) . ?
C26 C29 1.541(3) . ?
C27 C28 1.389(3) . ?
C28 C33 1.514(3) . ?
C29 C31 1.491(4) . ?
C29 C30 1.498(4) . ?
C29 C32 1.572(5) . ?
C33 C35 1.516(2) . ?
C34 C35 1.387(2) . ?
C34 C39 1.400(2) . ?
C35 C36 1.394(2) . ?
C36 C37 1.386(2) . ?
C37 C38 1.391(2) . ?
C37 C40 1.538(2) . ?
C38 C39 1.387(2) . ?
C39 C44 1.517(2) . ?
C40 C42 1.528(3) . ?
C40 C41 1.536(3) . ?
C40 C43 1.543(3) . ?
B1 C45 1.587(2) . ?
C45 C46 1.388(3) . ?
C45 C50 1.394(3) . ?
C46 F1 1.337(2) . ?
C46 C47 1.383(3) . ?
C47 F2 1.334(2) . ?
C47 C48 1.374(3) . ?
C48 F3 1.344(2) . ?
C48 C49 1.370(3) . ?
C49 F4 1.344(2) . ?
C49 C50 1.381(3) . ?
C50 F5 1.339(2) . ?
B2 C51 1.581(2) . ?
C51 C56 1.385(2) . ?
C51 C52 1.394(3) . ?
C52 F6 1.342(2) . ?
C52 C53 1.387(3) . ?
C53 F7 1.345(2) . ?
C53 C54 1.360(3) . ?
C54 F8 1.341(2) . ?
C54 C55 1.373(3) . ?
C55 F9 1.341(2) . ?
C55 C56 1.388(3) . ?
C56 F10 1.342(2) . ?
N1 C57 1.118(4) . ?
C57 C58 1.426(4) . ?
N2 C59 1.125(4) . ?
C59 C60 1.448(5) . ?
N3 C61 1.114(4) . ?
C61 C62 1.408(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150280
