#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178385 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020720.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_4020720
loop_
_publ_author_name
'José C. Iglesias-Sánchez'
'Beatriz Souto'
'César J. Pastor'
'Javier de Mendoza'
'Pilar Prados'
_publ_section_title
;
 Synthesis and Conformational Studies on
 Hexa-O-alkyl p-Unsubstituted Calix[6]arenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10400
_journal_page_last               10407
_journal_paper_doi               10.1021/jo0516638
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C70 H68 O14'
_chemical_formula_weight         1133.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.741(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0726(7)
_cell_length_b                   22.2121(11)
_cell_length_c                   12.0726(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2963.4(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.270
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
C1 C 0.0887(4) 0.72124(17) 1.3330(3) 0.0983(12) Uani 1 1 d . . .
H1A H 0.0506 0.7032 1.3809 0.147 Uiso 1 1 calc R . .
H1B H 0.0640 0.7626 1.3172 0.147 Uiso 1 1 calc R . .
H1C H 0.1750 0.7193 1.3761 0.147 Uiso 1 1 calc R . .
C2 C 0.0517(3) 0.68776(13) 1.2149(3) 0.0677(8) Uani 1 1 d . . .
C3 C 0.1044(3) 0.63399(15) 1.2075(3) 0.0747(9) Uani 1 1 d . . .
H3 H 0.1624 0.6175 1.2777 0.090 Uiso 1 1 calc R . .
C4 C 0.0740(3) 0.60354(13) 1.0992(3) 0.0660(8) Uani 1 1 d . . .
H4 H 0.1129 0.5676 1.0977 0.079 Uiso 1 1 calc R . .
C5 C -0.0130(2) 0.62571(12) 0.9939(2) 0.0533(6) Uani 1 1 d . . .
C6 C -0.0676(3) 0.67907(14) 1.0008(3) 0.0780(9) Uani 1 1 d . . .
H6 H -0.1276 0.6949 0.9311 0.094 Uiso 1 1 calc R . .
C7 C -0.0352(3) 0.70967(15) 1.1087(3) 0.0839(10) Uani 1 1 d . . .
H7 H -0.0730 0.7460 1.1099 0.101 Uiso 1 1 calc R . .
C8 C -0.0465(3) 0.59381(13) 0.8759(2) 0.0609(7) Uani 1 1 d . . .
H8A H 0.0097 0.5611 0.8845 0.073 Uiso 1 1 calc R . .
H8B H -0.1273 0.5771 0.8496 0.073 Uiso 1 1 calc R . .
C9 C -0.0149(2) 0.61672(11) 0.6938(2) 0.0526(6) Uani 1 1 d . . .
C10 C -0.1078(2) 0.61340(11) 0.5794(2) 0.0536(6) Uani 1 1 d . . .
C11 C -0.0788(3) 0.59839(12) 0.4819(2) 0.0614(7) Uani 1 1 d . . .
H11 H -0.1399 0.5960 0.4045 0.074 Uiso 1 1 calc R . .
C12 C 0.0389(3) 0.58704(14) 0.4987(3) 0.0687(8) Uani 1 1 d . . .
H12 H 0.0572 0.5769 0.4333 0.082 Uiso 1 1 calc R . .
C13 C 0.1291(3) 0.59081(13) 0.6130(3) 0.0659(8) Uani 1 1 d . . .
H13 H 0.2086 0.5836 0.6237 0.079 Uiso 1 1 calc R . .
C14 C 0.1049(2) 0.60515(12) 0.7131(2) 0.0568(7) Uani 1 1 d . . .
C15 C 0.2071(3) 0.60759(12) 0.8383(3) 0.0651(7) Uani 1 1 d . . .
H15A H 0.1829 0.6336 0.8891 0.078 Uiso 1 1 calc R . .
H15B H 0.2774 0.6257 0.8317 0.078 Uiso 1 1 calc R . .
C16 C 0.2435(2) 0.54680(11) 0.9002(2) 0.0549(6) Uani 1 1 d . . .
C17 C 0.1927(3) 0.49316(12) 0.8435(3) 0.0626(7) Uani 1 1 d . . .
H17 H 0.1365 0.4940 0.7635 0.075 Uiso 1 1 calc R . .
C18 C 0.2234(3) 0.43884(13) 0.9027(3) 0.0662(8) Uani 1 1 d . . .
H18 H 0.1868 0.4036 0.8632 0.079 Uiso 1 1 calc R . .
C19 C 0.3081(3) 0.43645(12) 1.0202(3) 0.0614(7) Uani 1 1 d . . .
H19 H 0.3288 0.3994 1.0591 0.074 Uiso 1 1 calc R . .
C20 C 0.3633(2) 0.48875(12) 1.0819(2) 0.0550(7) Uani 1 1 d . . .
C21 C 0.3290(2) 0.54318(11) 1.0205(2) 0.0503(6) Uani 1 1 d . . .
C22 C 0.4663(3) 0.62567(15) 1.0608(3) 0.0759(9) Uani 1 1 d . . .
H22A H 0.4306 0.6570 1.0010 0.091 Uiso 1 1 calc R . .
H22B H 0.5060 0.5971 1.0280 0.091 Uiso 1 1 calc R . .
C23 C 0.5566(3) 0.65256(14) 1.1734(3) 0.0712(8) Uani 1 1 d . . .
C24 C 0.7258(3) 0.71688(16) 1.2508(4) 0.1032(13) Uani 1 1 d . . .
H24A H 0.6928 0.7348 1.3033 0.155 Uiso 1 1 calc R . .
H24B H 0.7639 0.7474 1.2221 0.155 Uiso 1 1 calc R . .
H24C H 0.7845 0.6870 1.2947 0.155 Uiso 1 1 calc R . .
C25 C 0.4555(2) 0.48518(13) 1.2121(2) 0.0618(7) Uani 1 1 d . . .
H25A H 0.5030 0.4488 1.2225 0.074 Uiso 1 1 calc R . .
H25B H 0.5102 0.5192 1.2286 0.074 Uiso 1 1 calc R . .
C26 C -0.3807(2) 0.46127(13) 0.6480(3) 0.0632(7) Uani 1 1 d . . .
H26 H -0.4081 0.4254 0.6679 0.076 Uiso 1 1 calc R . .
C27 C -0.3238(3) 0.46028(13) 0.5695(3) 0.0645(7) Uani 1 1 d . . .
H27 H -0.3155 0.4240 0.5351 0.077 Uiso 1 1 calc R . .
C28 C -0.2791(2) 0.51244(12) 0.5415(3) 0.0616(7) Uani 1 1 d . . .
H28 H -0.2391 0.5110 0.4899 0.074 Uiso 1 1 calc R . .
C29 C -0.2933(2) 0.56714(11) 0.5898(2) 0.0526(6) Uani 1 1 d . . .
C30 C -0.3557(2) 0.56763(11) 0.6641(2) 0.0522(6) Uani 1 1 d . . .
C31 C -0.3978(2) 0.51491(12) 0.6979(2) 0.0549(6) Uani 1 1 d . . .
C32 C -0.4689(3) 0.65795(13) 0.6289(3) 0.0663(8) Uani 1 1 d . . .
H32A H -0.5202 0.6330 0.5619 0.080 Uiso 1 1 calc R . .
H32B H -0.4343 0.6893 0.5966 0.080 Uiso 1 1 calc R . .
C33 C -0.5430(3) 0.68597(14) 0.6880(4) 0.0786(9) Uani 1 1 d . . .
C34 C -0.7012(4) 0.75486(18) 0.6611(4) 0.1123(14) Uani 1 1 d . . .
H34A H -0.7587 0.7264 0.6664 0.168 Uiso 1 1 calc R . .
H34B H -0.7433 0.7868 0.6070 0.168 Uiso 1 1 calc R . .
H34C H -0.6547 0.7712 0.7399 0.168 Uiso 1 1 calc R . .
C35 C -0.2374(2) 0.62379(12) 0.5631(3) 0.0600(7) Uani 1 1 d . . .
H35A H -0.2849 0.6366 0.4806 0.072 Uiso 1 1 calc R . .
H35B H -0.2397 0.6558 0.6168 0.072 Uiso 1 1 calc R . .
O1 O -0.04176(18) 0.63686(9) 0.78880(16) 0.0674(5) Uani 1 1 d . . .
O2 O 0.37525(15) 0.59627(8) 1.08447(16) 0.0572(5) Uani 1 1 d . . .
O3 O 0.5631(3) 0.64409(16) 1.2710(3) 0.1498(15) Uani 1 1 d . . .
O4 O 0.63068(19) 0.68925(9) 1.1502(2) 0.0857(7) Uani 1 1 d . . .
O5 O -0.37487(16) 0.62237(8) 0.71181(16) 0.0592(5) Uani 1 1 d . . .
O6 O -0.5359(3) 0.67418(16) 0.7866(3) 0.1481(15) Uani 1 1 d . . .
O7 O -0.6207(2) 0.72482(11) 0.6156(2) 0.0943(7) Uani 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
C1 C2 1.508(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.372(4) . ?
C2 C7 1.377(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(4) . ?
C5 C8 1.493(4) . ?
C6 C7 1.379(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O1 1.440(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O1 1.385(3) . ?
C9 C10 1.387(4) . ?
C9 C14 1.394(4) . ?
C10 C11 1.397(4) . ?
C10 C35 1.514(4) . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.519(4) . ?
C15 C16 1.520(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.388(4) . ?
C16 C21 1.405(3) . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(3) . ?
C20 C25 1.519(4) . ?
C21 O2 1.397(3) . ?
C22 O2 1.403(3) . ?
C22 C23 1.484(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O3 1.164(4) . ?
C23 O4 1.321(4) . ?
C24 O4 1.431(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C31 1.509(4) 3_567 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.376(4) . ?
C26 C31 1.388(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 C35 1.523(4) . ?
C30 C31 1.401(4) . ?
C30 O5 1.404(3) . ?
C31 C25 1.509(4) 3_567 ?
C32 O5 1.414(3) . ?
C32 C33 1.488(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O6 1.187(4) . ?
C33 O7 1.314(4) . ?
C34 O7 1.456(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
