#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100274.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_7100274
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            'C68 H65 B2 F18 N3 O4'
_chemical_formula_weight         1351.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.495(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.8326(10)
_cell_length_b                   15.2792(6)
_cell_length_c                   19.0184(8)
_cell_measurement_temperature    150(2)
_cell_volume                     6605.1(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.359
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100274
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'
'-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
B1 B 0.08907(8) 1.03080(11) 0.27371(9) 0.0244(3) Uani 1 1 d . . .
O1 O 0.08199(5) 0.99658(7) 0.20557(6) 0.0267(2) Uani 1 1 d . . .
O2 O 0.08075(5) 0.98879(7) 0.33251(6) 0.0259(2) Uani 1 1 d . . .
C1 C 0.08678(7) 0.91101(10) 0.18249(8) 0.0239(3) Uani 1 1 d . . .
C2 C 0.04677(7) 0.88107(10) 0.11709(8) 0.0247(3) Uani 1 1 d . . .
C3 C 0.06016(7) 0.80220(11) 0.08808(9) 0.0296(3) Uani 1 1 d . . .
H3 H 0.0345 0.7825 0.0423 0.035 Uiso 1 1 calc R . .
C4 C 0.10910(8) 0.75113(11) 0.12287(9) 0.0311(4) Uani 1 1 d . A .
C5 C 0.14552(7) 0.78100(12) 0.19071(9) 0.0305(3) Uani 1 1 d . . .
H5 H 0.1780 0.7462 0.2172 0.037 Uiso 1 1 calc R . .
C6 C 0.13534(7) 0.86046(11) 0.22051(9) 0.0265(3) Uani 1 1 d . . .
C7 C 0.12108(9) 0.66435(13) 0.08943(11) 0.0382(4) Uani 1 1 d DU . .
C8 C 0.0851(2) 0.6570(3) 0.0082(2) 0.0527(13) Uani 0.517(4) 1 d PDU A 1
H8A H 0.0957 0.7049 -0.0196 0.079 Uiso 0.517(4) 1 calc PR A 1
H8B H 0.0431 0.6606 0.0037 0.079 Uiso 0.517(4) 1 calc PR A 1
H8C H 0.0934 0.6008 -0.0114 0.079 Uiso 0.517(4) 1 calc PR A 1
C9 C 0.1074(3) 0.5935(3) 0.1350(3) 0.0649(16) Uani 0.517(4) 1 d PDU A 1
H9A H 0.1315 0.6007 0.1864 0.097 Uiso 0.517(4) 1 calc PR A 1
H9B H 0.1159 0.5366 0.1167 0.097 Uiso 0.517(4) 1 calc PR A 1
H9C H 0.0657 0.5962 0.1321 0.097 Uiso 0.517(4) 1 calc PR A 1
C10 C 0.1864(2) 0.6633(3) 0.0927(3) 0.0574(13) Uani 0.517(4) 1 d PDU A 1
H10A H 0.1938 0.7100 0.0612 0.086 Uiso 0.517(4) 1 calc PR A 1
H10B H 0.1961 0.6066 0.0752 0.086 Uiso 0.517(4) 1 calc PR A 1
H10C H 0.2110 0.6726 0.1436 0.086 Uiso 0.517(4) 1 calc PR A 1
C8X C 0.0668(2) 0.6016(3) 0.0762(5) 0.071(2) Uani 0.483(4) 1 d PDU A 2
H8X1 H 0.0594 0.5898 0.1232 0.106 Uiso 0.483(4) 1 calc PR A 2
H8X2 H 0.0750 0.5465 0.0548 0.106 Uiso 0.483(4) 1 calc PR A 2
H8X3 H 0.0321 0.6294 0.0422 0.106 Uiso 0.483(4) 1 calc PR A 2
C9X C 0.1749(2) 0.6132(3) 0.1382(3) 0.0500(12) Uani 0.483(4) 1 d PDU A 2
H9X1 H 0.1692 0.6008 0.1862 0.075 Uiso 0.483(4) 1 calc PR A 2
H9X2 H 0.2106 0.6483 0.1454 0.075 Uiso 0.483(4) 1 calc PR A 2
H9X3 H 0.1790 0.5579 0.1140 0.075 Uiso 0.483(4) 1 calc PR A 2
C10X C 0.1322(3) 0.6818(3) 0.0161(3) 0.0533(13) Uani 0.483(4) 1 d PDU A 2
H10D H 0.1398 0.6263 -0.0053 0.080 Uiso 0.483(4) 1 calc PR A 2
H10E H 0.1664 0.7203 0.0238 0.080 Uiso 0.483(4) 1 calc PR A 2
H10F H 0.0976 0.7100 -0.0177 0.080 Uiso 0.483(4) 1 calc PR A 2
C11 C 0.17265(7) 0.88686(11) 0.29691(9) 0.0276(3) Uani 1 1 d . . .
H11A H 0.1785 0.9511 0.2993 0.033 Uiso 1 1 calc R . .
H11B H 0.2117 0.8584 0.3087 0.033 Uiso 1 1 calc R . .
C12 C 0.09443(7) 0.90614(10) 0.36266(8) 0.0230(3) Uani 1 1 d . . .
C13 C 0.14134(7) 0.85853(10) 0.35182(8) 0.0253(3) Uani 1 1 d . . .
C14 C 0.15669(7) 0.77939(11) 0.38911(9) 0.0280(3) Uani 1 1 d . . .
H14 H 0.1877 0.7458 0.3810 0.034 Uiso 1 1 calc R . .
C15 C 0.12800(7) 0.74789(10) 0.43788(9) 0.0278(3) Uani 1 1 d . . .
C16 C 0.08192(7) 0.79796(10) 0.44715(8) 0.0262(3) Uani 1 1 d . . .
H16 H 0.0620 0.7777 0.4805 0.031 Uiso 1 1 calc R . .
C17 C 0.06351(7) 0.87668(10) 0.40974(8) 0.0228(3) Uani 1 1 d . . .
C18 C 0.14479(9) 0.66043(12) 0.47908(11) 0.0375(4) Uani 1 1 d . . .
C19 C 0.1547(2) 0.6743(2) 0.56086(16) 0.1136(17) Uani 1 1 d . . .
H19A H 0.1172 0.6882 0.5695 0.170 Uiso 1 1 calc R . .
H19B H 0.1823 0.7228 0.5782 0.170 Uiso 1 1 calc R . .
H19C H 0.1710 0.6208 0.5877 0.170 Uiso 1 1 calc R . .
C20 C 0.09653(16) 0.59574(19) 0.4470(3) 0.1221(19) Uani 1 1 d . . .
H20A H 0.1075 0.5387 0.4707 0.183 Uiso 1 1 calc R . .
H20B H 0.0904 0.5902 0.3939 0.183 Uiso 1 1 calc R . .
H20C H 0.0601 0.6160 0.4556 0.183 Uiso 1 1 calc R . .
C21 C 0.20184(12) 0.62235(16) 0.47046(16) 0.0624(7) Uani 1 1 d . . .
H21A H 0.2115 0.5679 0.4988 0.094 Uiso 1 1 calc R . .
H21B H 0.2339 0.6646 0.4888 0.094 Uiso 1 1 calc R . .
H21C H 0.1966 0.6102 0.4183 0.094 Uiso 1 1 calc R . .
C22 C 0.01132(7) 0.92692(10) 0.42064(8) 0.0243(3) Uani 1 1 d . . .
H22A H 0.0162 0.9323 0.4740 0.029 Uiso 1 1 calc R . .
H22B H 0.0105 0.9867 0.4002 0.029 Uiso 1 1 calc R . .
C23 C 0.10692(7) 1.13267(10) 0.28486(9) 0.0266(3) Uani 1 1 d . . .
C24 C 0.14669(8) 1.16452(11) 0.35148(9) 0.0323(4) Uani 1 1 d . . .
C25 C 0.16811(9) 1.25012(12) 0.35828(10) 0.0374(4) Uani 1 1 d . . .
H25 H 0.1951 1.2690 0.4034 0.045 Uiso 1 1 calc R . .
C26 C 0.15030(9) 1.30729(12) 0.29974(10) 0.0367(4) Uani 1 1 d . B .
C27 C 0.10924(8) 1.28103(11) 0.23497(10) 0.0327(4) Uani 1 1 d . . .
H27 H 0.0955 1.3212 0.1954 0.039 Uiso 1 1 calc R . .
C28 C 0.08815(7) 1.19569(11) 0.22806(9) 0.0277(3) Uani 1 1 d . . .
C29 C 0.16775(9) 1.11004(12) 0.42138(10) 0.0395(4) Uani 1 1 d . . .
F1 F 0.19199(5) 1.03374(7) 0.41143(6) 0.0424(3) Uani 1 1 d . . .
F2 F 0.12446(6) 1.09259(8) 0.45096(6) 0.0478(3) Uani 1 1 d . . .
F3 F 0.20967(7) 1.15167(8) 0.47461(6) 0.0586(4) Uani 1 1 d . . .
C30 C 0.17569(11) 1.39844(14) 0.30616(12) 0.0502(5) Uani 1 1 d DU . .
F4 F 0.1831(4) 1.4328(4) 0.3694(3) 0.102(2) Uani 0.594(13) 1 d PDU B 1
F5 F 0.1446(4) 1.4517(4) 0.2589(5) 0.146(4) Uani 0.594(13) 1 d PDU B 1
F6 F 0.2290(3) 1.3961(5) 0.2996(7) 0.117(3) Uani 0.594(13) 1 d PDU B 1
F4X F 0.2060(6) 1.4175(6) 0.3723(4) 0.134(5) Uani 0.406(13) 1 d PDU B 2
F5X F 0.1339(4) 1.4576(6) 0.2893(8) 0.108(4) Uani 0.406(13) 1 d PDU B 2
F6X F 0.2041(7) 1.4149(6) 0.2611(7) 0.104(4) Uani 0.406(13) 1 d PDU B 2
C31 C 0.04211(8) 1.17511(11) 0.15604(9) 0.0319(4) Uani 1 1 d . . .
F7 F 0.06372(5) 1.13485(8) 0.10702(6) 0.0422(3) Uani 1 1 d . . .
F8 F -0.00124(4) 1.12500(7) 0.16505(6) 0.0347(2) Uani 1 1 d . . .
F9 F 0.01618(6) 1.24828(8) 0.12205(7) 0.0531(3) Uani 1 1 d . . .
N1 N 0.0000 0.5478(4) 0.2500 0.146(2) Uani 1 2 d S . .
C32 C 0.0000 0.6247(4) 0.2500 0.0850(13) Uani 1 2 d S . .
C33 C 0.0000 0.7196(3) 0.2500 0.0601(9) Uani 1 2 d S . .
N2 N 0.22388(13) 0.8551(2) 0.69434(18) 0.1032(11) Uani 1 1 d . . .
C34 C 0.20286(11) 0.9021(2) 0.64810(15) 0.0610(6) Uani 1 1 d . . .
C35 C 0.17575(10) 0.96117(16) 0.58760(13) 0.0505(5) Uani 1 1 d . . .
H35A H 0.2062 0.9972 0.5769 0.076 Uiso 1 1 calc R . .
H35B H 0.1475 0.9990 0.6013 0.076 Uiso 1 1 calc R . .
H35C H 0.1552 0.9271 0.5438 0.076 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
B1 O2 1.355(2) . ?
B1 O1 1.360(2) . ?
B1 C23 1.611(2) . ?
O1 C1 1.3949(19) . ?
O2 C12 1.3848(18) . ?
C1 C2 1.397(2) . ?
C1 C6 1.398(2) . ?
C2 C3 1.402(2) . ?
C2 C22 1.525(2) 2 ?
C3 C4 1.394(2) . ?
C4 C5 1.398(2) . ?
C4 C7 1.534(2) . ?
C5 C6 1.392(2) . ?
C6 C11 1.513(2) . ?
C7 C9 1.484(5) . ?
C7 C10X 1.520(5) . ?
C7 C8 1.528(4) . ?
C7 C10 1.541(5) . ?
C7 C9X 1.550(5) . ?
C7 C8X 1.568(5) . ?
C11 C13 1.518(2) . ?
C12 C17 1.394(2) . ?
C12 C13 1.400(2) . ?
C13 C14 1.394(2) . ?
C14 C15 1.393(2) . ?
C15 C16 1.392(2) . ?
C15 C18 1.540(2) . ?
C16 C17 1.399(2) . ?
C17 C22 1.528(2) . ?
C18 C20 1.500(4) . ?
C18 C19 1.516(3) . ?
C18 C21 1.532(3) . ?
C22 C2 1.525(2) 2 ?
C23 C28 1.416(2) . ?
C23 C24 1.421(2) . ?
C24 C25 1.396(2) . ?
C24 C29 1.520(2) . ?
C25 C26 1.378(3) . ?
C26 C27 1.382(3) . ?
C26 C30 1.509(3) . ?
C27 C28 1.389(2) . ?
C28 C31 1.508(2) . ?
C29 F1 1.339(2) . ?
C29 F2 1.342(3) . ?
C29 F3 1.349(2) . ?
C30 F6X 1.266(7) . ?
C30 F5 1.272(6) . ?
C30 F4 1.275(5) . ?
C30 F4X 1.281(6) . ?
C30 F5X 1.312(7) . ?
C30 F6 1.313(6) . ?
C31 F8 1.338(2) . ?
C31 F7 1.342(2) . ?
C31 F9 1.345(2) . ?
N1 C32 1.175(7) . ?
C32 C33 1.450(7) . ?
N2 C34 1.129(4) . ?
C34 C35 1.452(3) . ?
