#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:00:15 +0100 (mar 22 de mar de 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300691.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_4300691
loop_
_publ_author_name
'Victor Barba'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051850o
_journal_year                    2006
_chemical_formula_sum            'C44 H42 B3 Cl4 N3 O10'
_chemical_formula_weight         947.04
_chemical_melting_point_gt       643.15
_chemical_name_common            boracalix[3]arene_1c
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.275(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4628(18)
_cell_length_b                   16.8118(17)
_cell_length_c                   17.5255(17)
_cell_measurement_temperature    100(2)
_cell_volume                     4573.1(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.376
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '100(2)K' was changed to
'100(2)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '100(2)_K' was
changed to '100(2)' - the value should be numeric and without a unit
designator.

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>_370C' was changed to
'643.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C44 C 0.4335(7) 0.2174(5) -0.0070(7) 0.079(3) Uani 1 1 d . . .
H44A H 0.3995 0.1865 0.0132 0.095 Uiso 1 1 calc R . .
H44B H 0.4391 0.1869 -0.0513 0.095 Uiso 1 1 calc R . .
C43 C 0.2946(13) 0.2287(8) 0.4924(7) 0.178(9) Uani 1 1 d . . .
H43A H 0.2780 0.1769 0.5042 0.214 Uiso 1 1 calc R . .
H43B H 0.3497 0.2422 0.5401 0.214 Uiso 1 1 calc R . .
Cl1A Cl 0.2693(5) 0.3296(5) 0.4490(6) 0.094(3) Uani 0.33 1 d P . .
Cl2A Cl 0.2723(5) 0.1611(5) 0.4306(6) 0.092(3) Uani 0.33 1 d P . .
C37 C -0.1505(4) 0.3169(4) 0.2230(5) 0.044(2) Uani 1 1 d . . .
H37 H -0.1868 0.3604 0.2004 0.053 Uiso 1 1 calc R . .
C24 C -0.0395(4) 0.0746(4) 0.0996(4) 0.0372(17) Uani 1 1 d . . .
H24 H -0.0881 0.0443 0.0883 0.045 Uiso 1 1 calc R . .
C25 C -0.0296(5) 0.1061(5) 0.0318(5) 0.054(2) Uani 1 1 d . . .
H25 H -0.0722 0.0975 -0.0240 0.064 Uiso 1 1 calc R . .
C39 C -0.1310(4) 0.1754(4) 0.2301(5) 0.0436(19) Uani 1 1 d . . .
H39 H -0.1522 0.1244 0.2124 0.052 Uiso 1 1 calc R . .
C26 C 0.0422(5) 0.1498(4) 0.0454(4) 0.0407(18) Uani 1 1 d . . .
H26 H 0.0489 0.1703 -0.0005 0.049 Uiso 1 1 calc R . .
C12 C -0.0377(4) 0.4163(4) 0.0475(4) 0.0347(17) Uani 1 1 d . . .
H12 H -0.0849 0.4342 -0.0018 0.042 Uiso 1 1 calc R . .
C19 C 0.4149(4) 0.1796(4) 0.2828(4) 0.0298(15) Uani 1 1 d . . .
H19 H 0.4176 0.1255 0.2946 0.036 Uiso 1 1 calc R . .
C42 C -0.0667(4) -0.0399(4) 0.3104(4) 0.0324(16) Uani 1 1 d . . .
H42A H -0.0172 -0.0684 0.3513 0.049 Uiso 1 1 calc R . .
H42B H -0.1149 -0.0755 0.2851 0.049 Uiso 1 1 calc R . .
H42C H -0.0800 0.0026 0.3389 0.049 Uiso 1 1 calc R . .
C11 C 0.0255(4) 0.3711(4) 0.0408(4) 0.0293(15) Uani 1 1 d . . .
H11 H 0.0198 0.3590 -0.0134 0.035 Uiso 1 1 calc R . .
C40 C -0.0600(4) 0.5600(4) 0.2838(4) 0.0294(15) Uani 1 1 d . . .
H40A H -0.0164 0.5699 0.3414 0.044 Uiso 1 1 calc R . .
H40B H -0.1082 0.5946 0.2706 0.044 Uiso 1 1 calc R . .
H40C H -0.0368 0.5698 0.2445 0.044 Uiso 1 1 calc R . .
C38 C -0.1843(5) 0.2411(4) 0.1983(6) 0.059(3) Uani 1 1 d . . .
H38 H -0.2425 0.2344 0.1607 0.070 Uiso 1 1 calc R . .
C31 C 0.2297(4) 0.0048(4) 0.5855(4) 0.0297(15) Uani 1 1 d . . .
H31 H 0.2577 0.0016 0.6451 0.036 Uiso 1 1 calc R . .
C13 C -0.0307(4) 0.4350(4) 0.1279(4) 0.0319(16) Uani 1 1 d . . .
H13 H -0.0731 0.4647 0.1329 0.038 Uiso 1 1 calc R . .
C41 C 0.2230(5) 0.2400(4) 0.0086(4) 0.0370(17) Uani 1 1 d . . .
H41A H 0.2816 0.2542 0.0462 0.056 Uiso 1 1 calc R . .
H41B H 0.2122 0.2457 -0.0500 0.056 Uiso 1 1 calc R . .
H41C H 0.2130 0.1859 0.0190 0.056 Uiso 1 1 calc R . .
B3 B 0.0177(4) 0.0508(4) 0.2666(4) 0.0213(15) Uani 1 1 d . . .
O10 O 0.7636(4) 0.0099(3) 0.7529(5) 0.0609(19) Uani 1 1 d . . .
O5 O 0.1062(2) 0.0160(2) 0.3210(2) 0.0193(9) Uani 1 1 d . . .
O1 O 0.0198(2) 0.4187(2) 0.4074(2) 0.0216(9) Uani 1 1 d . . .
O3 O 0.2567(2) 0.3347(2) 0.1712(2) 0.0192(9) Uani 1 1 d . . .
O6 O -0.0486(2) -0.0078(2) 0.2446(2) 0.0224(9) Uani 1 1 d . . .
Cl1 Cl 0.2202(2) 0.2967(2) 0.4880(2) 0.0630(9) Uani 0.67 1 d P . .
O4 O 0.1664(2) 0.2911(2) 0.0243(2) 0.0201(9) Uani 1 1 d . . .
Cl2 Cl 0.3075(2) 0.2217(2) 0.4012(2) 0.0650(10) Uani 0.67 1 d P . .
O9 O 0.3228(3) -0.0920(2) 0.5781(2) 0.0265(10) Uani 1 1 d . . .
H9 H 0.3275 -0.1221 0.5437 0.040 Uiso 1 1 calc R . .
O2 O -0.0877(2) 0.4787(2) 0.2764(2) 0.0197(9) Uani 1 1 d . . .
N2 N 0.1811(3) 0.2062(3) 0.1474(3) 0.0194(11) Uani 1 1 d . . .
O8 O 0.5600(2) 0.3463(2) 0.3345(3) 0.0308(11) Uani 1 1 d . . .
H8 H 0.5513 0.3920 0.3162 0.046 Uiso 1 1 calc R . .
N3 N 0.0088(3) 0.1195(3) 0.3263(3) 0.0205(11) Uani 1 1 d . . .
O7 O 0.2093(2) 0.5378(3) 0.6730(3) 0.0300(10) Uani 1 1 d . . .
H7 H 0.1674 0.5335 0.6821 0.045 Uiso 1 1 calc R . .
N1 N 0.0519(3) 0.4312(3) 0.2841(3) 0.0198(11) Uani 1 1 d . . .
C30 C 0.2555(4) -0.0428(3) 0.5360(4) 0.0237(14) Uani 1 1 d . . .
Cl3 Cl 0.3808(2) 0.3090(2) -0.0506(3) 0.1253(14) Uani 1 1 d . . .
C35 C -0.0143(3) 0.2628(3) 0.3122(4) 0.0173(13) Uani 1 1 d . . .
H35 H 0.0434 0.2690 0.3516 0.021 Uiso 1 1 calc R . .
C28 C 0.1451(4) 0.0114(3) 0.4067(4) 0.0193(13) Uani 1 1 d . . .
C2 C 0.0916(3) 0.4594(3) 0.4560(4) 0.0203(13) Uani 1 1 d . . .
C1 C 0.1470(4) 0.4833(3) 0.4217(4) 0.0227(14) Uani 1 1 d . . .
C20 C 0.2550(4) 0.1741(3) 0.1987(4) 0.0237(14) Uani 1 1 d . . .
H20 H 0.2556 0.1213 0.2147 0.028 Uiso 1 1 calc R . .
C8 C 0.0400(4) 0.4084(3) 0.1994(4) 0.0214(13) Uani 1 1 d . . .
C16 C 0.4073(4) 0.3420(3) 0.2508(4) 0.0224(14) Uani 1 1 d . . .
H16 H 0.4052 0.3966 0.2416 0.027 Uiso 1 1 calc R . .
C3 C 0.1116(4) 0.4766(3) 0.5403(4) 0.0211(13) Uani 1 1 d . . .
H3 H 0.0751 0.4607 0.5628 0.025 Uiso 1 1 calc R . .
C33 C 0.0539(4) 0.1185(3) 0.4098(4) 0.0234(14) Uani 1 1 d . . .
H33 H 0.0429 0.1574 0.4412 0.028 Uiso 1 1 calc R . .
Cl4 Cl 0.5359(3) 0.23523(19) 0.0783(3) 0.1298(14) Uani 1 1 d . . .
C7 C 0.1260(4) 0.4622(3) 0.3370(4) 0.0234(14) Uani 1 1 d . . .
H7A H 0.1667 0.4706 0.3176 0.028 Uiso 1 1 calc R . .
C15 C 0.3322(4) 0.2979(3) 0.2161(4) 0.0207(13) Uani 1 1 d . . .
C22 C 0.0924(4) 0.1330(3) 0.1962(4) 0.0191(13) Uani 1 1 d . . .
H22 H 0.1339 0.1442 0.2518 0.023 Uiso 1 1 calc R . .
C29 C 0.2141(4) -0.0387(3) 0.4475(4) 0.0223(14) Uani 1 1 d . . .
H29 H 0.2330 -0.0698 0.4156 0.027 Uiso 1 1 calc R . .
C4 C 0.1866(4) 0.5179(4) 0.5908(4) 0.0249(14) Uani 1 1 d . . .
C27 C 0.1183(4) 0.0618(3) 0.4547(4) 0.0223(14) Uani 1 1 d . . .
C21 C 0.1035(4) 0.1624(3) 0.1284(4) 0.0203(13) Uani 1 1 d . . .
C5 C 0.2439(4) 0.5406(4) 0.5595(4) 0.0291(15) Uani 1 1 d . . .
H5 H 0.2944 0.5677 0.5943 0.035 Uiso 1 1 calc R . .
C9 C 0.1026(3) 0.3630(3) 0.1923(4) 0.0180(13) Uani 1 1 d . . .
H9A H 0.1495 0.3451 0.2419 0.022 Uiso 1 1 calc R . .
C23 C 0.0213(3) 0.0872(3) 0.1842(4) 0.0198(13) Uani 1 1 d . . .
C6 C 0.2242(4) 0.5220(4) 0.4764(4) 0.0282(15) Uani 1 1 d . . .
H6 H 0.2629 0.5353 0.4556 0.034 Uiso 1 1 calc R . .
C17 C 0.4850(4) 0.3051(3) 0.2991(4) 0.0236(14) Uani 1 1 d . . .
C34 C -0.0468(4) 0.1870(3) 0.2879(4) 0.0230(14) Uani 1 1 d . . .
C10 C 0.0972(3) 0.3434(3) 0.1130(4) 0.0189(13) Uani 1 1 d . . .
C14 C 0.3340(4) 0.2153(3) 0.2310(4) 0.0219(13) Uani 1 1 d . . .
C36 C -0.0650(4) 0.3301(3) 0.2799(4) 0.0238(14) Uani 1 1 d . . .
B1 B -0.0231(4) 0.4162(4) 0.3112(4) 0.0218(15) Uani 1 1 d . . .
C32 C 0.1618(4) 0.0565(4) 0.5441(4) 0.0294(15) Uani 1 1 d . . .
H32 H 0.1446 0.0887 0.5766 0.035 Uiso 1 1 calc R . .
B2 B 0.1747(4) 0.2948(4) 0.1099(4) 0.0184(14) Uani 1 1 d . . .
C18 C 0.4895(4) 0.2236(4) 0.3161(4) 0.0297(15) Uani 1 1 d . . .
H18 H 0.5423 0.1994 0.3494 0.036 Uiso 1 1 calc R . .
H10A H 0.750(5) 0.059(5) 0.732(5) 0.05(2) Uiso 1 1 d . . .
H10B H 0.801(6) 0.001(6) 0.748(6) 0.07(3) Uiso 1 1 d . . .
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
C44 Cl4 1.752(11) . ?
C44 Cl3 1.778(10) . ?
C43 Cl1 1.704(12) . ?
C43 Cl2 1.718(12) . ?
C37 C36 1.382(9) . ?
C37 C38 1.388(9) . ?
C24 C25 1.382(9) . ?
C24 C23 1.389(9) . ?
C25 C26 1.376(10) . ?
C39 C34 1.364(9) . ?
C39 C38 1.386(10) . ?
C26 C21 1.372(9) . ?
C12 C11 1.390(9) . ?
C12 C13 1.393(9) . ?
C19 C18 1.374(9) . ?
C19 C14 1.416(8) . ?
C42 O6 1.434(7) . ?
C11 C10 1.390(8) . ?
C40 O2 1.436(7) . ?
C31 C32 1.377(9) . ?
C31 C30 1.398(8) . ?
C13 C8 1.370(8) . ?
C41 O4 1.428(7) . ?
B3 O6 1.432(8) . ?
B3 O5 1.513(7) . ?
B3 C23 1.595(9) . ?
B3 N3 1.612(8) . ?
O5 C28 1.336(7) . ?
O1 C2 1.337(7) . ?
O1 B1 1.499(8) . ?
O3 C15 1.338(7) . ?
O3 B2 1.499(7) . ?
O4 B2 1.442(7) . ?
O9 C30 1.348(7) . ?
O2 B1 1.455(7) . ?
N2 C20 1.304(7) . ?
N2 C21 1.441(7) . ?
N2 B2 1.610(8) . ?
O8 C17 1.354(7) . ?
N3 C33 1.305(7) . ?
N3 C34 1.445(7) . ?
O7 C4 1.349(7) . ?
N1 C7 1.306(7) . ?
N1 C8 1.453(7) . ?
N1 B1 1.604(8) . ?
C30 C29 1.380(8) . ?
C35 C34 1.381(8) . ?
C35 C36 1.388(8) . ?
C28 C29 1.372(8) . ?
C28 C27 1.417(8) . ?
C2 C3 1.385(8) . ?
C2 C1 1.410(8) . ?
C1 C7 1.402(8) . ?
C1 C6 1.405(8) . ?
C20 C14 1.410(8) . ?
C8 C9 1.385(8) . ?
C16 C17 1.375(8) . ?
C16 C15 1.381(8) . ?
C3 C4 1.385(8) . ?
C33 C27 1.408(8) . ?
C15 C14 1.410(8) . ?
C22 C21 1.379(8) . ?
C22 C23 1.394(8) . ?
C4 C5 1.396(8) . ?
C27 C32 1.396(9) . ?
C5 C6 1.370(9) . ?
C9 C10 1.388(8) . ?
C17 C18 1.396(9) . ?
C10 B2 1.602(8) . ?
C36 B1 1.601(9) . ?
