#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/11/8101106.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_8101106
loop_
_publ_author_name
'Bryan, Jeffrey C.'
'Sachleben, Richard A.'
_publ_section_title
;
Crystal structure of 26,28-bis(2-propenyloxy)calix[4]arene, C₃₄H₃₂O₄
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              623
_journal_page_last               625
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C34 H32 O4'
_chemical_formula_structural     'C34 H32 O4'
_chemical_formula_sum            'C34 H32 O4'
_chemical_formula_weight         504.6
_chemical_melting_point          188
_chemical_name_common            26,28-bis(2-propenyloxy)calix[4]arene
_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
_cell_angle_beta                 110.682(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.698(2)
_cell_length_b                   20.607(2)
_cell_length_c                   17.446(2)
_cell_measurement_temperature    163
_cell_volume                     5279.9(11)
_diffrn_ambient_temperature      163
_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               8101106
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
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
O1 O 0.58061(14) 0.66434(11) 1.20656(13) 0.0366(6) Uani 1 4 d . . .
O2 O 0.50874(16) 0.59426(12) 1.05890(14) 0.0422(6) Uani 1 4 d . . .
H2 H 0.453(3) 0.5977(19) 1.0279(15) 0.063 Uiso 1 4 calc R . .
O3 O 0.33916(14) 0.64762(11) 0.98050(13) 0.0399(6) Uani 1 4 d . . .
O4 O 0.44263(17) 0.73273(11) 1.11179(15) 0.0454(7) Uani 1 4 d . . .
H4 H 0.495(3) 0.7152(9) 1.152(2) 0.068 Uiso 1 4 calc R . .
O5 O 1.09885(14) 0.63008(11) 1.68374(13) 0.0398(6) Uani 1 4 d . . .
O6 O 0.93215(16) 0.57584(12) 1.60792(14) 0.0428(6) Uani 1 4 d . . .
H6 H 0.985(3) 0.5885(19) 1.6402(15) 0.064 Uiso 1 4 calc R . .
O7 O 0.86062(14) 0.63633(11) 1.45341(13) 0.0348(5) Uani 1 4 d . . .
O8 O 0.99538(16) 0.70946(11) 1.54845(15) 0.0444(6) Uani 1 4 d . . .
H8 H 0.943(2) 0.6899(9) 1.505(2) 0.067 Uiso 1 4 calc R . .
C1 C 0.6569(2) 0.69278(16) 1.19615(18) 0.0325(8) Uani 1 4 d . . .
C2 C 0.6692(2) 0.75947(16) 1.20916(18) 0.0337(8) Uani 1 4 d . . .
C3 C 0.7452(2) 0.78729(17) 1.19923(19) 0.0349(8) Uani 1 4 d . . .
H3 H 0.7562 0.8324 1.2090 0.042 Uiso 1 4 calc R . .
C4 C 0.8056(2) 0.75028(18) 1.17519(18) 0.0377(9) Uani 1 4 d . . .
H4A H 0.8583 0.7697 1.1702 0.045 Uiso 1 4 calc R . .
C5 C 0.7884(2) 0.68501(18) 1.15872(19) 0.0379(9) Uani 1 4 d . . .
H5 H 0.8287 0.6602 1.1406 0.045 Uiso 1 4 calc R . .
C6 C 0.7132(2) 0.65478(16) 1.16807(19) 0.0355(8) Uani 1 4 d . . .
C7 C 0.5946(2) 0.63400(19) 1.2836(2) 0.0482(10) Uani 1 4 d . . .
H7A H 0.5980 0.6669 1.3259 0.058 Uiso 1 4 calc R . .
H7B H 0.6517 0.6086 1.3016 0.058 Uiso 1 4 calc R . .
C8 C 0.5129(3) 0.5898(2) 1.2694(3) 0.0747(16) Uani 1 4 d . . .
H8A H 0.4905 0.5670 1.2188 0.090 Uiso 1 4 calc R . .
C9 C 0.4743(4) 0.5815(3) 1.3174(4) 0.0962(18) Uani 1 4 d . . .
H9A H 0.4947 0.6035 1.3686 0.115 Uiso 1 4 calc R . .
H9B H 0.4235 0.5530 1.3040 0.115 Uiso 1 4 calc R . .
C10 C 0.6933(2) 0.58318(16) 1.1469(2) 0.0398(9) Uani 1 4 d . . .
H10A H 0.7504 0.5581 1.1702 0.048 Uiso 1 4 calc R . .
H10B H 0.6500 0.5672 1.1724 0.048 Uiso 1 4 calc R . .
C11 C 0.5602(2) 0.57986(15) 1.0124(2) 0.0348(8) Uani 1 4 d . . .
C12 C 0.6534(2) 0.57158(16) 1.0553(2) 0.0376(8) Uani 1 4 d . . .
C13 C 0.7077(2) 0.55397(16) 1.0115(2) 0.0443(9) Uani 1 4 d . . .
H13 H 0.7708 0.5467 1.0398 0.053 Uiso 1 4 calc R . .
C14 C 0.6725(3) 0.54667(17) 0.9276(2) 0.0487(10) Uani 1 4 d . . .
H14 H 0.7112 0.5351 0.8985 0.058 Uiso 1 4 calc R . .
C15 C 0.5812(3) 0.55627(17) 0.8864(2) 0.0461(10) Uani 1 4 d . . .
H15 H 0.5575 0.5518 0.8285 0.055 Uiso 1 4 calc R . .
C16 C 0.5226(2) 0.57233(15) 0.9274(2) 0.0368(8) Uani 1 4 d . . .
C20 C 0.4221(2) 0.58206(17) 0.8808(2) 0.0433(9) Uani 1 4 d . . .
H20A H 0.3870 0.5602 0.9106 0.052 Uiso 1 4 calc R . .
H20B H 0.4058 0.5614 0.8263 0.052 Uiso 1 4 calc R . .
C21 C 0.3590(2) 0.68429(17) 0.92119(19) 0.0369(8) Uani 1 4 d . . .
C22 C 0.3956(2) 0.65308(17) 0.8699(2) 0.0380(9) Uani 1 4 d . . .
C23 C 0.4117(2) 0.68885(19) 0.8094(2) 0.0446(9) Uani 1 4 d . . .
H23 H 0.4369 0.6683 0.7736 0.053 Uiso 1 4 calc R . .
C24 C 0.3914(2) 0.7540(2) 0.8008(2) 0.0508(10) Uani 1 4 d . . .
H24 H 0.3999 0.7778 0.7574 0.061 Uiso 1 4 calc R . .
C25 C 0.3587(2) 0.7851(2) 0.8551(2) 0.0496(10) Uani 1 4 d . . .
H25 H 0.3472 0.8304 0.8497 0.060 Uiso 1 4 calc R . .
C26 C 0.3424(2) 0.75134(18) 0.91727(19) 0.0383(9) Uani 1 4 d . . .
C27 C 0.2452(2) 0.6281(2) 0.9548(2) 0.0483(10) Uani 1 4 d . . .
H27A H 0.2358 0.5885 0.9207 0.058 Uiso 1 4 calc R . .
H27B H 0.2061 0.6629 0.9212 0.058 Uiso 1 4 calc R . .
C28 C 0.2189(3) 0.61511(19) 1.0267(3) 0.0536(11) Uani 1 4 d . . .
H28 H 0.1590 0.5994 1.0166 0.064 Uiso 1 4 calc R . .
C29 C 0.2712(3) 0.62347(19) 1.1028(3) 0.0583(11) Uani 1 4 d . . .
H29A H 0.3315 0.6391 1.1155 0.070 Uiso 1 4 calc R . .
H29B H 0.2490 0.6139 1.1457 0.070 Uiso 1 4 calc R . .
C30 C 0.3116(2) 0.78698(17) 0.9786(2) 0.0422(9) Uani 1 4 d . . .
H30A H 0.2900 0.7552 1.0103 0.051 Uiso 1 4 calc R . .
H30B H 0.2600 0.8159 0.9491 0.051 Uiso 1 4 calc R . .
C31 C 0.4554(2) 0.79758(17) 1.1037(2) 0.0358(8) Uani 1 4 d . . .
C32 C 0.3883(2) 0.82684(17) 1.0368(2) 0.0382(9) Uani 1 4 d . . .
C33 C 0.3951(2) 0.89305(18) 1.0264(2) 0.0463(10) Uani 1 4 d . . .
H33 H 0.3505 0.9141 0.9817 0.056 Uiso 1 4 calc R . .
C34 C 0.4652(3) 0.92905(18) 1.0796(2) 0.0493(10) Uani 1 4 d . . .
H34 H 0.4690 0.9744 1.0714 0.059 Uiso 1 4 calc R . .
C35 C 0.5298(2) 0.89858(17) 1.1451(2) 0.0416(9) Uani 1 4 d . . .
H35 H 0.5770 0.9239 1.1823 0.050 Uiso 1 4 calc R . .
C36 C 0.5280(2) 0.83243(16) 1.15832(19) 0.0339(8) Uani 1 4 d . . .
C40 C 0.6008(2) 0.80058(16) 1.23087(19) 0.0364(8) Uani 1 4 d . . .
H40A H 0.6343 0.8350 1.2694 0.044 Uiso 1 4 calc R . .
H40B H 0.5704 0.7729 1.2599 0.044 Uiso 1 4 calc R . .
C41 C 1.0782(2) 0.66889(18) 1.74022(19) 0.0354(8) Uani 1 4 d . . .
C42 C 1.0932(2) 0.73580(17) 1.74118(19) 0.0374(9) Uani 1 4 d . . .
C43 C 1.0753(2) 0.77202(18) 1.8007(2) 0.0456(10) Uani 1 4 d . . .
H43 H 1.0875 0.8173 1.8045 0.055 Uiso 1 4 calc R . .
C44 C 1.0400(2) 0.74345(19) 1.8546(2) 0.0438(9) Uani 1 4 d . . .
H44 H 1.0298 0.7689 1.8958 0.053 Uiso 1 4 calc R . .
C45 C 1.0196(2) 0.67809(18) 1.8489(2) 0.0398(9) Uani 1 4 d . . .
H45 H 0.9923 0.6593 1.8843 0.048 Uiso 1 4 calc R . .
C46 C 1.0389(2) 0.63980(17) 1.79163(19) 0.0345(8) Uani 1 4 d . . .
C47 C 1.1932(2) 0.6104(2) 1.7101(2) 0.0527(10) Uani 1 4 d . . .
H47A H 1.2036 0.5732 1.7483 0.063 Uiso 1 4 calc R . .
H47B H 1.2328 0.6466 1.7394 0.063 Uiso 1 4 calc R . .
C48 C 1.2164(3) 0.5916(2) 1.6382(3) 0.0592(11) Uani 1 4 d . . .
H48 H 1.2756 0.5743 1.6486 0.071 Uiso 1 4 calc R . .
C49 C 1.1630(3) 0.5965(2) 1.5611(3) 0.0624(12) Uani 1 4 d . . .
H49A H 1.1032 0.6135 1.5476 0.075 Uiso 1 4 calc R . .
H49B H 1.1841 0.5831 1.5188 0.075 Uiso 1 4 calc R . .
C50 C 1.0164(2) 0.56825(17) 1.7861(2) 0.0407(9) Uani 1 4 d . . .
H50A H 1.0327 0.5506 1.8422 0.049 Uiso 1 4 calc R . .
H50B H 1.0545 0.5457 1.7596 0.049 Uiso 1 4 calc R . .
C51 C 0.8806(2) 0.55906(15) 1.6531(2) 0.0323(8) Uani 1 4 d . . .
C52 C 0.9171(2) 0.55327(15) 1.7385(2) 0.0342(8) Uani 1 4 d . . .
C53 C 0.8593(2) 0.53271(16) 1.7787(2) 0.0397(9) Uani 1 4 d . . .
H53 H 0.8824 0.5287 1.8367 0.048 Uiso 1 4 calc R . .
C54 C 0.7692(2) 0.51801(17) 1.7361(2) 0.0423(9) Uani 1 4 d . . .
H54 H 0.7309 0.5036 1.7644 0.051 Uiso 1 4 calc R . .
C55 C 0.7350(2) 0.52444(16) 1.6518(2) 0.0377(8) Uani 1 4 d . . .
H55 H 0.6731 0.5137 1.6226 0.045 Uiso 1 4 calc R . .
C56 C 0.7885(2) 0.54600(15) 1.60909(19) 0.0310(8) Uani 1 4 d . . .
C60 C 0.7505(2) 0.55628(16) 1.5177(2) 0.0376(8) Uani 1 4 d . . .
H60A H 0.6942 0.5304 1.4940 0.045 Uiso 1 4 calc R . .
H60B H 0.7951 0.5403 1.4937 0.045 Uiso 1 4 calc R . .
C61 C 0.7843(2) 0.66529(16) 1.46420(18) 0.0299(8) Uani 1 4 d . . .
C62 C 0.7291(2) 0.62751(15) 1.49387(18) 0.0313(8) Uani 1 4 d . . .
C63 C 0.6544(2) 0.65772(16) 1.50376(18) 0.0343(8) Uani 1 4 d . . .
H63 H 0.6149 0.6333 1.5232 0.041 Uiso 1 4 calc R . .
C64 C 0.6370(2) 0.72278(17) 1.48561(19) 0.0364(8) Uani 1 4 d . . .
H64 H 0.5846 0.7424 1.4909 0.044 Uiso 1 4 calc R . .
C65 C 0.6957(2) 0.75940(16) 1.45980(19) 0.0353(8) Uani 1 4 d . . .
H65 H 0.6842 0.8044 1.4493 0.042 Uiso 1 4 calc R . .
C66 C 0.7711(2) 0.73120(16) 1.44909(18) 0.0322(8) Uani 1 4 d . . .
C67 C 0.8439(2) 0.60547(17) 1.37518(19) 0.0379(8) Uani 1 4 d . . .
H67A H 0.8262 0.6383 1.3309 0.045 Uiso 1 4 calc R . .
H67B H 0.7939 0.5735 1.3641 0.045 Uiso 1 4 calc R . .
C68 C 0.9293(2) 0.57251(17) 1.3788(2) 0.0418(9) Uani 1 4 d . . .
H68 H 0.9569 0.5429 1.4223 0.050 Uiso 1 4 calc R . .
C69 C 0.9681(3) 0.58231(18) 1.3252(2) 0.0520(10) Uani 1 4 d . . .
H69A H 0.9418 0.6117 1.2811 0.062 Uiso 1 4 calc R . .
H69B H 1.0228 0.5601 1.3300 0.062 Uiso 1 4 calc R . .
C70 C 0.8375(2) 0.77219(16) 1.42392(19) 0.0351(8) Uani 1 4 d . . .
H70A H 0.8026 0.8049 1.3834 0.042 Uiso 1 4 calc R . .
H70B H 0.8690 0.7438 1.3966 0.042 Uiso 1 4 calc R . .
C71 C 0.9814(2) 0.77441(16) 1.5519(2) 0.0355(8) Uani 1 4 d . . .
C72 C 0.9088(2) 0.80711(16) 1.4946(2) 0.0347(8) Uani 1 4 d . . .
C73 C 0.9045(2) 0.87388(18) 1.5019(2) 0.0446(9) Uani 1 4 d . . .
H73 H 0.8563 0.8971 1.4629 0.053 Uiso 1 4 calc R . .
C74 C 0.9683(2) 0.90745(19) 1.5642(2) 0.0498(10) Uani 1 4 d . . .
H74 H 0.9641 0.9532 1.5681 0.060 Uiso 1 4 calc R . .
C75 C 1.0388(3) 0.87363(19) 1.6214(2) 0.0471(10) Uani 1 4 d . . .
H75 H 1.0824 0.8967 1.6649 0.057 Uiso 1 4 calc R . .
C76 C 1.0470(2) 0.80727(17) 1.6163(2) 0.0377(9) Uani 1 4 d . . .
C80 C 1.1240(2) 0.76961(18) 1.6779(2) 0.0446(9) Uani 1 4 d . . .
H80A H 1.1745 0.7997 1.7061 0.053 Uiso 1 4 calc R . .
H80B H 1.1471 0.7368 1.6486 0.053 Uiso 1 4 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
O1 C1 1.401(4) . yes
O1 C7 1.427(4) . yes
O2 C11 1.364(4) . yes
O3 C21 1.402(4) . yes
O3 C27 1.440(4) . yes
O4 C31 1.366(4) . yes
O5 C41 1.393(4) . yes
O5 C47 1.446(4) . yes
O6 C51 1.358(4) . yes
O7 C61 1.409(4) . yes
O7 C67 1.443(4) . yes
O8 C71 1.360(4) . yes
C1 C6 1.393(5) . no
C1 C2 1.394(5) . no
C2 C3 1.390(5) . no
C2 C40 1.516(4) . no
C3 C4 1.392(5) . no
C4 C5 1.381(5) . no
C5 C6 1.395(5) . no
C6 C10 1.526(5) . no
C7 C8 1.521(6) . yes
C8 C9 1.209(6) . yes
C10 C12 1.515(5) . no
C11 C16 1.397(5) . no
C11 C12 1.399(5) . no
C12 C13 1.379(5) . no
C13 C14 1.378(5) . no
C14 C15 1.373(5) . no
C15 C16 1.391(5) . no
C16 C20 1.510(5) . no
C20 C22 1.515(5) . no
C21 C22 1.382(5) . no
C21 C26 1.403(5) . no
C22 C23 1.381(5) . no
C23 C24 1.377(5) . no
C24 C25 1.383(5) . no
C25 C26 1.386(5) . no
C26 C30 1.511(5) . no
C27 C28 1.476(5) . yes
C28 C29 1.302(5) . yes
C30 C32 1.513(5) . no
C31 C36 1.398(5) . no
C31 C32 1.403(5) . no
C32 C33 1.386(5) . no
C33 C34 1.379(5) . no
C34 C35 1.382(5) . no
C35 C36 1.385(5) . no
C36 C40 1.522(5) . no
C41 C46 1.392(5) . no
C41 C42 1.397(5) . no
C42 C43 1.386(5) . no
C42 C80 1.521(5) . no
C43 C44 1.379(5) . no
C44 C45 1.380(5) . no
C45 C46 1.389(5) . no
C46 C50 1.511(5) . no
C47 C48 1.478(5) . no
C48 C49 1.313(6) . no
C50 C52 1.518(5) . no
C51 C52 1.399(4) . no
C51 C56 1.405(4) . no
C52 C53 1.394(5) . no
C53 C54 1.379(5) . no
C54 C55 1.380(5) . no
C55 C56 1.379(4) . no
C56 C60 1.509(5) . no
C60 C62 1.528(5) . no
C61 C66 1.384(5) . no
C61 C62 1.394(4) . no
C62 C63 1.391(5) . no
C63 C64 1.383(5) . no
C64 C65 1.383(5) . no
C65 C66 1.390(5) . no
C66 C70 1.521(5) . no
C67 C68 1.485(5) . no
C68 C69 1.301(5) . no
C70 C72 1.523(5) . no
C71 C72 1.397(5) . no
C71 C76 1.401(5) . no
C72 C73 1.386(5) . no
C73 C74 1.377(5) . no
C74 C75 1.388(5) . no
C75 C76 1.379(5) . no
C76 C80 1.516(5) . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4416664
