#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:59:16 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/12/8101284.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_8101284
loop_
_publ_author_name
'Bryan, Jeffrey C.'
'Haverlock, Tamara J.'
'Sachleben, Richard A.'
_publ_section_title
;
Crystal structure of biscalix[4]arene-crown-6, C₆₄H₆₀O₆
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              439
_journal_page_last               440
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C64 H60 O6'
_chemical_formula_structural     'C64 H60 O6'
_chemical_formula_sum            'C64 H60 O6'
_chemical_formula_weight         925.1
_chemical_name_common            biscalix[4]arene-crown-6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.246(13)
_cell_angle_beta                 108.274(13)
_cell_angle_gamma                107.044(14)
_cell_formula_units_Z            1
_cell_length_a                   8.907(2)
_cell_length_b                   12.002(2)
_cell_length_c                   12.844(2)
_cell_measurement_temperature    297(2)
_cell_volume                     1233.5(4)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               8101284
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O Uani -0.4476(2) 0.3521(2) 0.2641(2) 1.000 0.0636(7)
O2 O Uani 0.3436(3) 0.4577(2) 0.5594(2) 1.000 0.0849(12)
O3 O Uani 0.1950(2) 0.2659(2) 0.37261(15) 1.000 0.0595(7)
C1 C Uani -0.4448(3) 0.3092(2) 0.1638(2) 1.000 0.0502(10)
C2 C Uani -0.3834(3) 0.3876(2) 0.0988(2) 1.000 0.0538(11)
C3 C Uani -0.3942(4) 0.3423(3) -0.0056(3) 1.000 0.0686(12)
C4 C Uani -0.4668(4) 0.2244(3) -0.0447(3) 1.000 0.0764(14)
C5 C Uani -0.5275(4) 0.1493(3) 0.0204(3) 1.000 0.0697(12)
C6 C Uani -0.5165(3) 0.1887(2) 0.1265(2) 1.000 0.0550(10)
C7 C Uani -0.3060(4) 0.5180(2) 0.1391(3) 1.000 0.0656(12)
C8 C Uani -0.1172(3) 0.5635(2) 0.1850(2) 1.000 0.0506(11)
C9 C Uani -0.0208(3) 0.4906(2) 0.1902(2) 1.000 0.0503(11)
C10 C Uani 0.1524(3) 0.5325(2) 0.2320(2) 1.000 0.0509(12)
C11 C Uani 0.2289(4) 0.6521(3) 0.2684(3) 1.000 0.0667(12)
C12 C Uani 0.1352(4) 0.7252(3) 0.2642(3) 1.000 0.0793(14)
C13 C Uani -0.0369(4) 0.6817(2) 0.2232(3) 1.000 0.0674(12)
C14 C Uani 0.2573(3) 0.4520(2) 0.2406(3) 1.000 0.0610(11)
C15 C Uani 0.1593(3) 0.3251(2) 0.1917(2) 1.000 0.0493(11)
C16 C Uani 0.1252(3) 0.2387(2) 0.2576(2) 1.000 0.0460(10)
C17 C Uani 0.0285(3) 0.1226(2) 0.2115(2) 1.000 0.0461(10)
C18 C Uani -0.0317(3) 0.0947(3) 0.0970(2) 1.000 0.0572(12)
C19 C Uani 0.0008(4) 0.1787(3) 0.0304(2) 1.000 0.0647(12)
C20 C Uani 0.0953(4) 0.2924(3) 0.0779(3) 1.000 0.0607(12)
C21 C Uani -0.0149(4) 0.0293(2) 0.2820(3) 1.000 0.0599(12)
C22 C Uani -0.1749(3) 0.0173(2) 0.3058(2) 1.000 0.0499(10)
C23 C Uani -0.2918(3) 0.0673(2) 0.2474(2) 1.000 0.0488(10)
C24 C Uani -0.4395(3) 0.0543(2) 0.2679(2) 1.000 0.0551(11)
C25 C Uani -0.4659(4) -0.0106(3) 0.3518(3) 1.000 0.0763(12)
C26 C Uani -0.3527(5) -0.0617(3) 0.4091(3) 1.000 0.0885(17)
C27 C Uani -0.2082(4) -0.0477(3) 0.3869(3) 1.000 0.0737(12)
C28 C Uani -0.5707(4) 0.1042(3) 0.2005(3) 1.000 0.0733(14)
C29 C Uani -0.3009(4) 0.3711(3) 0.3568(2) 1.000 0.0656(12)
C30 C Uani 0.3212(5) 0.5686(3) 0.5465(3) 1.000 0.0761(12)
C31 C Uani 0.2028(5) 0.3645(3) 0.5424(3) 1.000 0.0803(14)
C32 C Uani 0.1029(4) 0.3153(3) 0.4234(2) 1.000 0.0626(12)
H3 H Uiso -0.3512 0.3931 -0.0497 1.000 0.082
H4 H Uiso -0.4747 0.1958 -0.1152 1.000 0.092
H5 H Uiso -0.5777 0.0695 -0.0071 1.000 0.083
H7A H Uiso -0.3479 0.5372 0.1963 1.000 0.079
H7B H Uiso -0.3433 0.5597 0.0781 1.000 0.079
H9 H Uiso -0.0741 0.4106 0.1647 1.000 0.060
H11 H Uiso 0.3448 0.6830 0.2959 1.000 0.080
H12 H Uiso 0.1883 0.8053 0.2893 1.000 0.095
H13 H Uiso -0.0988 0.7323 0.2213 1.000 0.081
H14A H Uiso 0.3373 0.4817 0.2034 1.000 0.073
H14B H Uiso 0.3198 0.4551 0.3181 1.000 0.073
H18 H Uiso -0.0954 0.0176 0.0648 1.000 0.068
H19 H Uiso -0.0409 0.1587 -0.0462 1.000 0.077
H20 H Uiso 0.1169 0.3490 0.0325 1.000 0.073
H21A H Uiso 0.0764 0.0470 0.3521 1.000 0.072
H21B H Uiso -0.0245 -0.0459 0.2454 1.000 0.072
H23 H Uiso -0.2705 0.1111 0.1924 1.000 0.058
H25 H Uiso -0.5622 -0.0192 0.3692 1.000 0.092
H26 H Uiso -0.3740 -0.1064 0.4635 1.000 0.106
H28A H Uiso -0.6670 0.0393 0.1551 1.000 0.087
H28B H Uiso -0.6062 0.1439 0.2510 1.000 0.087
H27 H Uiso -0.1316 -0.0823 0.4269 1.000 0.088
H29A H Uiso -0.2045 0.4198 0.3412 1.000 0.079
H29B H Uiso -0.2842 0.2965 0.3732 1.000 0.079
H30A H Uiso 0.2233 0.5587 0.4819 1.000 0.091
H30B H Uiso 0.4167 0.6199 0.5317 1.000 0.091
H31A H Uiso 0.1320 0.3889 0.5761 1.000 0.096
H31B H Uiso 0.2344 0.3022 0.5802 1.000 0.096
H32A H Uiso 0.0002 0.2550 0.4189 1.000 0.075
H32B H Uiso 0.0739 0.3774 0.3838 1.000 0.075
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.379(3) . . yes
O1 C29 1.416(4) . . yes
O2 C30 1.411(4) . . yes
O2 C31 1.363(5) . . yes
O3 C16 1.394(3) . . yes
O3 C32 1.428(4) . . yes
C1 C2 1.388(3) . . no
C1 C6 1.393(3) . . no
C2 C3 1.391(4) . . no
C2 C7 1.508(3) . . no
C3 C4 1.370(5) . . no
C4 C5 1.364(5) . . no
C5 C6 1.389(4) . . no
C6 C28 1.497(4) . . no
C7 C8 1.513(5) . . no
C8 C9 1.384(4) . . no
C8 C13 1.377(3) . . no
C9 C10 1.388(4) . . no
C10 C11 1.385(4) . . no
C10 C14 1.514(4) . . no
C11 C12 1.369(5) . . no
C12 C13 1.379(5) . . no
C14 C15 1.509(4) . . no
C15 C16 1.389(3) . . no
C15 C20 1.384(4) . . no
C16 C17 1.395(3) . . no
C17 C18 1.387(3) . . no
C17 C21 1.506(4) . . no
C18 C19 1.372(4) . . no
C19 C20 1.372(5) . . no
C21 C22 1.517(5) . . no
C22 C23 1.385(4) . . no
C22 C27 1.380(4) . . no
C23 C24 1.387(4) . . no
C24 C25 1.393(4) . . no
C24 C28 1.513(5) . . no
C25 C26 1.366(6) . . no
C26 C27 1.369(6) . . no
C29 C30 1.499(5) . 2_566 no
C31 C32 1.498(4) . . no
C3 H3 0.93 . . no
C4 H4 0.93 . . no
C5 H5 0.93 . . no
C7 H7A 0.97 . . no
C7 H7B 0.97 . . no
C9 H9 0.93 . . no
C11 H11 0.93 . . no
C12 H12 0.93 . . no
C13 H13 0.93 . . no
C14 H14A 0.97 . . no
C14 H14B 0.97 . . no
C18 H18 0.93 . . no
C19 H19 0.93 . . no
C20 H20 0.93 . . no
C21 H21A 0.97 . . no
C21 H21B 0.97 . . no
C23 H23 0.93 . . no
C25 H25 0.93 . . no
C26 H26 0.93 . . no
C27 H27 0.93 . . no
C28 H28A 0.97 . . no
C28 H28B 0.97 . . no
C29 H29A 0.97 . . no
C29 H29B 0.97 . . no
C30 H30A 0.97 . . no
C30 H30B 0.97 . . no
C31 H31A 0.97 . . no
C31 H31B 0.97 . . no
C32 H32A 0.97 . . no
C32 H32B 0.97 . . no
