#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100272.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_7100272
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            'C48 H58 B2 Cl2 N2 O4'
_chemical_formula_weight         819.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.137(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4659(12)
_cell_length_b                   16.7508(12)
_cell_length_c                   18.1131(13)
_cell_measurement_temperature    150(2)
_cell_volume                     4522.8(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.204
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7100272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Cl1 Cl 0.15772(5) -0.05654(4) 0.67784(3) 0.0644(2) Uani 1 1 d . . .
B1 B 0.11462(16) 0.01541(14) 0.59807(12) 0.0374(5) Uani 1 1 d . . .
O1 O 0.14057(9) 0.00185(8) 0.53833(7) 0.0370(3) Uani 1 1 d . . .
O2 O 0.06175(9) 0.07074(8) 0.60966(8) 0.0383(3) Uani 1 1 d . . .
C1 C 0.12750(12) 0.04019(12) 0.46581(11) 0.0324(4) Uani 1 1 d . . .
C2 C 0.11280(13) -0.00776(12) 0.39914(11) 0.0340(4) Uani 1 1 d . . .
C3 C 0.10196(13) 0.02956(13) 0.32672(12) 0.0389(4) Uani 1 1 d . . .
H3 H 0.0906 -0.0025 0.2801 0.047 Uiso 1 1 calc R . .
C4 C 0.10721(13) 0.11205(13) 0.32013(12) 0.0407(5) Uani 1 1 d . A .
C5 C 0.12519(13) 0.15683(13) 0.38956(13) 0.0402(5) Uani 1 1 d . . .
H5 H 0.1304 0.2131 0.3870 0.048 Uiso 1 1 calc R . .
C6 C 0.13591(12) 0.12240(12) 0.46294(12) 0.0350(4) Uani 1 1 d . . .
C7 C 0.09124(15) 0.15112(15) 0.23838(14) 0.0504(6) Uani 1 1 d DU . .
C8 C 0.1582(4) 0.1233(3) 0.2116(3) 0.0589(14) Uani 0.550(5) 1 d PDU A 1
H8A H 0.2184 0.1339 0.2543 0.088 Uiso 0.550(5) 1 calc PR A 1
H8B H 0.1505 0.1514 0.1616 0.088 Uiso 0.550(5) 1 calc PR A 1
H8C H 0.1509 0.0658 0.2009 0.088 Uiso 0.550(5) 1 calc PR A 1
C9 C 0.1075(4) 0.2468(3) 0.2529(3) 0.0600(14) Uani 0.550(5) 1 d PDU A 1
H9A H 0.0637 0.2690 0.2706 0.090 Uiso 0.550(5) 1 calc PR A 1
H9B H 0.1004 0.2724 0.2018 0.090 Uiso 0.550(5) 1 calc PR A 1
H9C H 0.1683 0.2565 0.2949 0.090 Uiso 0.550(5) 1 calc PR A 1
C10 C -0.0044(4) 0.1411(5) 0.1826(4) 0.085(2) Uani 0.550(5) 1 d PDU A 1
H10A H -0.0415 0.1624 0.2083 0.128 Uiso 0.550(5) 1 calc PR A 1
H10B H -0.0175 0.0842 0.1708 0.128 Uiso 0.550(5) 1 calc PR A 1
H10C H -0.0175 0.1699 0.1317 0.128 Uiso 0.550(5) 1 calc PR A 1
C8X C 0.0845(5) 0.0829(4) 0.1690(3) 0.0644(19) Uani 0.450(5) 1 d PDU A 2
H8X1 H 0.0349 0.0463 0.1604 0.097 Uiso 0.450(5) 1 calc PR A 2
H8X2 H 0.1408 0.0529 0.1883 0.097 Uiso 0.450(5) 1 calc PR A 2
H8X3 H 0.0738 0.1096 0.1175 0.097 Uiso 0.450(5) 1 calc PR A 2
C9X C 0.1679(4) 0.2004(4) 0.2435(4) 0.070(2) Uani 0.450(5) 1 d PDU A 2
H9X1 H 0.2236 0.1697 0.2703 0.106 Uiso 0.450(5) 1 calc PR A 2
H9X2 H 0.1714 0.2487 0.2752 0.106 Uiso 0.450(5) 1 calc PR A 2
H9X3 H 0.1597 0.2153 0.1885 0.106 Uiso 0.450(5) 1 calc PR A 2
C10X C 0.0014(5) 0.1894(5) 0.2004(5) 0.070(2) Uani 0.450(5) 1 d PDU A 2
H10D H -0.0442 0.1514 0.1995 0.105 Uiso 0.450(5) 1 calc PR A 2
H10E H -0.0114 0.2055 0.1445 0.105 Uiso 0.450(5) 1 calc PR A 2
H10F H 0.0008 0.2365 0.2322 0.105 Uiso 0.450(5) 1 calc PR A 2
C11 C 0.14594(13) 0.17431(13) 0.53414(13) 0.0409(5) Uani 1 1 d . . .
H11A H 0.1839 0.1475 0.5862 0.049 Uiso 1 1 calc R . .
H11B H 0.1742 0.2258 0.5317 0.049 Uiso 1 1 calc R . .
C12 C 0.01276(13) 0.13407(11) 0.56043(10) 0.0319(4) Uani 1 1 d . . .
C13 C 0.05309(13) 0.18770(11) 0.52797(11) 0.0340(4) Uani 1 1 d . . .
C14 C 0.00173(13) 0.25010(11) 0.48028(11) 0.0360(4) Uani 1 1 d . . .
H14 H 0.0292 0.2878 0.4589 0.043 Uiso 1 1 calc R . .
C15 C -0.08840(13) 0.25912(11) 0.46290(11) 0.0336(4) Uani 1 1 d . . .
C16 C -0.12413(13) 0.20650(11) 0.50013(11) 0.0338(4) Uani 1 1 d . . .
H16 H -0.1851 0.2128 0.4907 0.041 Uiso 1 1 calc R . .
C17 C -0.07468(13) 0.14444(11) 0.55094(11) 0.0331(4) Uani 1 1 d . . .
C18 C -0.14385(15) 0.32548(13) 0.40496(13) 0.0445(5) Uani 1 1 d . . .
C19 C -0.1285(2) 0.3228(2) 0.32760(16) 0.0784(10) Uani 1 1 d . . .
H19A H -0.1461 0.2703 0.3018 0.118 Uiso 1 1 calc R . .
H19B H -0.0649 0.3321 0.3416 0.118 Uiso 1 1 calc R . .
H19C H -0.1647 0.3642 0.2897 0.118 Uiso 1 1 calc R . .
C20 C -0.1132(2) 0.40599(15) 0.4473(2) 0.0857(10) Uani 1 1 d . . .
H20A H -0.1470 0.4489 0.4102 0.128 Uiso 1 1 calc R . .
H20B H -0.0490 0.4130 0.4624 0.128 Uiso 1 1 calc R . .
H20C H -0.1240 0.4077 0.4965 0.128 Uiso 1 1 calc R . .
C21 C -0.24374(17) 0.31615(18) 0.38089(16) 0.0640(7) Uani 1 1 d . . .
H21A H -0.2768 0.3573 0.3410 0.096 Uiso 1 1 calc R . .
H21B H -0.2554 0.3219 0.4294 0.096 Uiso 1 1 calc R . .
H21C H -0.2634 0.2632 0.3568 0.096 Uiso 1 1 calc R . .
C22 C -0.11588(16) 0.09789(12) 0.59774(13) 0.0437(5) Uani 1 1 d . . .
H22A H -0.1799 0.1135 0.5756 0.052 Uiso 1 1 calc R . .
H22B H -0.0873 0.1171 0.6548 0.052 Uiso 1 1 calc R . .
N1 N 0.6631(8) 0.5494(4) 0.3482(6) 0.130(4) Uani 0.585(16) 1 d PDU B 1
C23 C 0.6429(5) 0.5786(4) 0.4049(6) 0.083(3) Uani 0.585(16) 1 d PDU B 1
C24 C 0.6340(8) 0.6010(7) 0.4730(6) 0.122(4) Uani 0.585(16) 1 d PDU B 1
N1X N 0.6622(18) 0.6166(13) 0.4456(9) 0.227(11) Uani 0.415(16) 1 d PDU B 2
C23X C 0.648(2) 0.5966(12) 0.3713(12) 0.218(9) Uani 0.415(16) 1 d PDU B 2
C24X C 0.643(3) 0.540(2) 0.3124(18) 0.321(18) Uani 0.415(16) 1 d PDU 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
Cl1 B1 1.781(2) . ?
B1 O1 1.341(3) . ?
B1 O2 1.348(3) . ?
O1 C1 1.394(2) . ?
O2 C12 1.400(2) . ?
C1 C2 1.383(3) . ?
C1 C6 1.387(3) . ?
C2 C3 1.394(2) . ?
C2 C22 1.511(3) 5_556 ?
C3 C4 1.393(3) . ?
C4 C5 1.384(3) . ?
C4 C7 1.536(3) . ?
C5 C6 1.390(3) . ?
C6 C11 1.505(3) . ?
C7 C8 1.457(5) . ?
C7 C10 1.475(6) . ?
C7 C9X 1.478(6) . ?
C7 C10X 1.485(7) . ?
C7 C9 1.627(5) . ?
C7 C8X 1.666(6) . ?
C11 C13 1.502(3) . ?
C12 C17 1.387(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.388(3) . ?
C15 C16 1.384(3) . ?
C15 C18 1.535(3) . ?
C16 C17 1.398(3) . ?
C17 C22 1.508(3) . ?
C18 C21 1.520(3) . ?
C18 C19 1.526(3) . ?
C18 C20 1.527(4) . ?
C22 C2 1.511(3) 5_556 ?
N1 C23 1.302(8) . ?
C23 C24 1.355(8) . ?
N1X C23X 1.309(10) . ?
C23X C24X 1.408(11) . ?
