#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178385 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020722.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_4020722
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            'C80 H86 Br2 O14'
_chemical_formula_weight         1431.31
_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                 109.6400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8114(2)
_cell_length_b                   21.0977(4)
_cell_length_c                   15.8270(3)
_cell_measurement_temperature    297(2)
_cell_volume                     3714.53(12)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      0
_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               4020722
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
Br1 Br 0.58088(8) 1.14654(4) 0.19700(7) 0.1214(4) Uani 1 1 d . . .
O1 O 0.9345(3) 0.89268(17) 0.3044(2) 0.0744(10) Uani 1 1 d . . .
O2 O 0.6535(3) 0.85389(14) 0.39244(19) 0.0566(7) Uani 1 1 d . . .
O3 O 0.4879(17) 0.8812(5) 0.2372(8) 0.468(16) Uani 1 1 d . . .
O4 O 0.4384(6) 0.7933(2) 0.2067(3) 0.141(2) Uani 1 1 d . . .
O5 O 0.7837(3) 0.96462(15) 0.71416(19) 0.0614(8) Uani 1 1 d . . .
O6 O 0.7508(7) 0.9616(2) 0.9219(3) 0.141(2) Uani 1 1 d . . .
O7 O 0.8217(8) 0.8880(4) 0.8579(4) 0.181(4) Uani 1 1 d . . .
C1 C 0.6955(5) 1.0824(3) 0.2535(4) 0.0748(14) Uani 1 1 d . . .
C2 C 0.6552(5) 1.0207(3) 0.2477(4) 0.0697(13) Uani 1 1 d . . .
H2 H 0.5754 1.0106 0.2167 0.084 Uiso 1 1 calc R . .
C3 C 0.7376(5) 0.9749(2) 0.2895(4) 0.0680(12) Uani 1 1 d . . .
H3 H 0.7122 0.9330 0.2873 0.082 Uiso 1 1 calc R . .
C4 C 0.8564(4) 0.9889(2) 0.3345(3) 0.0601(11) Uani 1 1 d . . .
C5 C 0.8921(5) 1.0511(3) 0.3386(4) 0.0787(15) Uani 1 1 d . . .
H5 H 0.9723 1.0613 0.3681 0.094 Uiso 1 1 calc R . .
C6 C 0.8117(6) 1.0984(3) 0.2999(4) 0.0859(17) Uani 1 1 d . . .
H6 H 0.8360 1.1406 0.3052 0.103 Uiso 1 1 calc R . .
C7 C 0.9438(5) 0.9361(2) 0.3758(3) 0.0687(13) Uani 1 1 d . . .
H7A H 1.0250 0.9525 0.4007 0.082 Uiso 1 1 calc R . .
H7B H 0.9229 0.9154 0.4233 0.082 Uiso 1 1 calc R . .
C8 C 1.0063(4) 0.8392(2) 0.3247(3) 0.0604(11) Uani 1 1 d . . .
C9 C 0.9599(4) 0.7828(2) 0.3460(3) 0.0576(11) Uani 1 1 d . . .
C10 C 1.0287(5) 0.7282(2) 0.3564(3) 0.0635(12) Uani 1 1 d . . .
H10 H 0.9995 0.6902 0.3706 0.076 Uiso 1 1 calc R . .
C11 C 1.1400(5) 0.7297(2) 0.3459(3) 0.0654(12) Uani 1 1 d . . .
H11 H 1.1852 0.6927 0.3528 0.078 Uiso 1 1 calc R . .
C12 C 1.1845(5) 0.7857(3) 0.3252(3) 0.0657(12) Uani 1 1 d . . .
H12 H 1.2595 0.7861 0.3180 0.079 Uiso 1 1 calc R . .
C13 C 1.1193(5) 0.8414(2) 0.3149(3) 0.0618(12) Uani 1 1 d . . .
C14 C 1.1691(5) 0.9022(3) 0.2935(3) 0.0748(14) Uani 1 1 d . . .
H14A H 1.1028 0.9280 0.2570 0.090 Uiso 1 1 calc R . .
H14B H 1.2196 0.8926 0.2579 0.090 Uiso 1 1 calc R . .
C15 C 0.8361(5) 0.7808(3) 0.3560(3) 0.0662(12) Uani 1 1 d . . .
H15A H 0.8016 0.7390 0.3388 0.079 Uiso 1 1 calc R . .
H15B H 0.7844 0.8113 0.3150 0.079 Uiso 1 1 calc R . .
C16 C 0.8379(4) 0.7952(2) 0.4510(3) 0.0568(10) Uani 1 1 d . . .
C17 C 0.7465(4) 0.8304(2) 0.4658(3) 0.0527(10) Uani 1 1 d . . .
C18 C 0.7464(4) 0.8466(2) 0.5522(3) 0.0544(10) Uani 1 1 d . . .
C19 C 0.8410(5) 0.8233(2) 0.6244(3) 0.0650(12) Uani 1 1 d . . .
H19 H 0.8435 0.8326 0.6824 0.078 Uiso 1 1 calc R . .
C20 C 0.9306(5) 0.7870(3) 0.6122(3) 0.0694(13) Uani 1 1 d . . .
H20 H 0.9922 0.7714 0.6616 0.083 Uiso 1 1 calc R . .
C21 C 0.9288(5) 0.7736(2) 0.5257(3) 0.0655(12) Uani 1 1 d . . .
H21 H 0.9905 0.7495 0.5180 0.079 Uiso 1 1 calc R . .
C22 C 0.5614(4) 0.8099(3) 0.3504(3) 0.0731(14) Uani 1 1 d . . .
H22A H 0.5070 0.8063 0.3843 0.088 Uiso 1 1 calc R . .
H22B H 0.5962 0.7685 0.3484 0.088 Uiso 1 1 calc R . .
C23 C 0.4953(6) 0.8314(3) 0.2590(4) 0.095(2) Uani 1 1 d . . .
C24 C 0.3708(10) 0.7989(4) 0.1097(4) 0.120(3) Uani 1 1 d . . .
C25 C 0.4433(11) 0.7669(8) 0.0637(6) 0.205(6) Uani 1 1 d . . .
H25A H 0.4329 0.7219 0.0660 0.308 Uiso 1 1 calc R . .
H25B H 0.5265 0.7774 0.0926 0.308 Uiso 1 1 calc R . .
H25C H 0.4181 0.7804 0.0022 0.308 Uiso 1 1 calc R . .
C26 C 0.2717(13) 0.784(2) 0.0976(7) 0.55(3) Uani 1 1 d . . .
H26A H 0.2806 0.7424 0.1221 0.822 Uiso 1 1 d R . .
H26B H 0.2287 0.7826 0.0342 0.822 Uiso 1 1 d R . .
H26C H 0.2279 0.8101 0.1261 0.822 Uiso 1 1 d R . .
C27 C 0.371(4) 0.8651(8) 0.0774(9) 0.53(3) Uani 1 1 d . . .
H27A H 0.3798 0.8646 0.0192 0.794 Uiso 1 1 d R . .
H27B H 0.4374 0.8879 0.1185 0.794 Uiso 1 1 d R . .
H27C H 0.2972 0.8856 0.0737 0.794 Uiso 1 1 d R . .
C28 C 0.6505(5) 0.8877(2) 0.5655(3) 0.0653(12) Uani 1 1 d . . .
H28A H 0.6459 0.8795 0.6245 0.078 Uiso 1 1 calc R . .
H28B H 0.5738 0.8761 0.5216 0.078 Uiso 1 1 calc R . .
C29 C 0.6712(4) 0.9579(2) 0.5569(3) 0.0559(10) Uani 1 1 d . . .
C30 C 0.6274(4) 0.9882(2) 0.4743(3) 0.0639(12) Uani 1 1 d . . .
H30 H 0.5842 0.9651 0.4237 0.077 Uiso 1 1 calc R . .
C31 C 0.6471(5) 1.0519(3) 0.4663(3) 0.0670(12) Uani 1 1 d . . .
H31 H 0.6170 1.0713 0.4104 0.080 Uiso 1 1 calc R . .
C32 C 0.7110(5) 1.0874(2) 0.5404(3) 0.0640(12) Uani 1 1 d . . .
H32 H 0.7233 1.1305 0.5341 0.077 Uiso 1 1 calc R . .
C33 C 0.7573(4) 1.0589(2) 0.6248(3) 0.0603(11) Uani 1 1 d . . .
C34 C 0.7363(4) 0.9949(2) 0.6319(3) 0.0559(10) Uani 1 1 d . . .
C35 C 0.7140(6) 0.9722(3) 0.7709(3) 0.0774(15) Uani 1 1 d . . .
H35A H 0.6337 0.9557 0.7415 0.093 Uiso 1 1 calc R . .
H35B H 0.7075 1.0168 0.7832 0.093 Uiso 1 1 calc R . .
C36 C 0.7731(7) 0.9371(3) 0.8569(4) 0.0850(17) Uani 1 1 d . . .
C37 C 0.7940(15) 0.9364(6) 1.0147(6) 0.174(5) Uani 1 1 d . . .
C38 C 0.774(4) 0.9845(11) 1.0618(10) 0.62(4) Uani 1 1 d . . .
H38A H 0.7217 0.9700 1.0926 0.935 Uiso 1 1 d R . .
H38B H 0.7365 1.0185 1.0220 0.935 Uiso 1 1 d R . .
H38C H 0.8482 0.9992 1.1046 0.935 Uiso 1 1 d R . .
C39 C 0.7322(11) 0.8733(7) 1.0120(8) 0.192(6) Uani 1 1 d . . .
H39A H 0.7620 0.8538 1.0701 0.288 Uiso 1 1 calc R . .
H39B H 0.7483 0.8463 0.9686 0.288 Uiso 1 1 calc R . .
H39C H 0.6471 0.8798 0.9957 0.288 Uiso 1 1 calc R . .
C40 C 0.9367(14) 0.9164(9) 1.0441(8) 0.235(8) Uani 1 1 d . . .
H40A H 0.9857 0.9511 1.0754 0.352 Uiso 1 1 calc R . .
H40B H 0.9563 0.9066 0.9914 0.352 Uiso 1 1 calc R . .
H40C H 0.9514 0.8800 1.0826 0.352 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
Br1 C1 1.911(5) . ?
O1 C8 1.382(6) . ?
O1 C7 1.429(6) . ?
O2 C17 1.394(5) . ?
O2 C22 1.415(5) . ?
O3 C23 1.100(10) . ?
O4 C23 1.187(7) . ?
O4 C24 1.478(7) . ?
O5 C34 1.388(5) . ?
O5 C35 1.416(6) . ?
O6 C36 1.256(7) . ?
O6 C37 1.482(9) . ?
O7 C36 1.182(8) . ?
C1 C6 1.364(8) . ?
C1 C2 1.377(8) . ?
C2 C3 1.374(7) . ?
C3 C4 1.376(7) . ?
C4 C5 1.373(7) . ?
C4 C7 1.511(7) . ?
C5 C6 1.371(8) . ?
C8 C13 1.396(7) . ?
C8 C9 1.398(7) . ?
C9 C10 1.388(7) . ?
C9 C15 1.524(7) . ?
C10 C11 1.380(7) . ?
C11 C12 1.377(7) . ?
C12 C13 1.385(7) . ?
C13 C14 1.495(7) . ?
C14 C33 1.532(6) 3_776 ?
C15 C16 1.528(6) . ?
C16 C21 1.380(6) . ?
C16 C17 1.392(6) . ?
C17 C18 1.410(6) . ?
C18 C19 1.391(7) . ?
C18 C28 1.496(7) . ?
C19 C20 1.372(7) . ?
C20 C21 1.391(7) . ?
C22 C23 1.466(8) . ?
C24 C26 1.161(19) . ?
C24 C25 1.463(14) . ?
C24 C27 1.49(2) . ?
C28 C29 1.515(7) . ?
C29 C30 1.390(6) . ?
C29 C34 1.412(6) . ?
C30 C31 1.377(7) . ?
C31 C32 1.383(7) . ?
C32 C33 1.397(6) . ?
C33 C34 1.385(7) . ?
C33 C14 1.532(6) 3_776 ?
C35 C36 1.501(7) . ?
C37 C38 1.325(19) . ?
C37 C39 1.512(17) . ?
C37 C40 1.646(19) . ?
