#------------------------------------------------------------------------------
#$Date: 2017-07-12 20:57:52 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100565.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_8100565
loop_
_publ_author_name
'Paulus, E. F.'
'Boehmer, V.'
'O'Sullivan, P.'
_publ_section_title
;
Crystal structure of 5,17-di-t-butyl-25,26,27,28-tetrahydroxy-11,23-
(3-oxo-pentano)-calix[4]arene hydrate, C₄₁H₄₆O₅ · 0.29H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              141
_journal_page_last               143
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C41 H46 O5  H2 O'
_chemical_formula_structural     '(C41 H46 O5) .  H2 O'
_chemical_formula_sum            'C41 H48 O6'
_chemical_formula_weight         636.79
_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                 94.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.350(3)
_cell_length_b                   18.189(4)
_cell_length_c                   14.842(3)
_cell_measurement_temperature    293(1)
_cell_volume                     3592.7(13)
_diffrn_ambient_temperature      293(1)
_exptl_crystal_density_diffrn    1.177
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100565
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
_atom_site_attached_hydrogens
C01 C -0.1532(4) 0.2051(3) 0.4537(3) 0.0455(14) Uani 1 4 d . . . 0
C02 C -0.2101(4) 0.2687(3) 0.4410(3) 0.0445(14) Uani 1 4 d . . . 0
H02 H -0.2808 0.2666 0.4486 0.080 Uiso 1 4 d R . . 0
C03 C -0.1693(4) 0.3367(3) 0.4192(3) 0.0384(13) Uani 1 4 d . . . 0
C04 C -0.2357(3) 0.4054(3) 0.4163(3) 0.0434(14) Uani 1 4 d . . . 0
H041 H -0.2950 0.3969 0.3767 0.080 Uiso 1 4 d R . . 0
H042 H -0.1995 0.4461 0.3934 0.080 Uiso 1 4 d R . . 0
C05 C -0.2664(4) 0.4248(3) 0.5090(3) 0.0393(13) Uani 1 4 d . . . 0
C06 C -0.3648(4) 0.4117(3) 0.5332(3) 0.0444(14) Uani 1 4 d . . . 0
H06 H -0.4138 0.3937 0.4877 0.080 Uiso 1 4 d R . . 0
C07 C -0.3936(4) 0.4232(3) 0.6203(3) 0.0466(14) Uani 1 4 d . . . 0
C08 C -0.3178(4) 0.4458(3) 0.6852(3) 0.0483(15) Uani 1 4 d . . . 0
H08 H -0.3337 0.4536 0.7465 0.080 Uiso 1 4 d R . . 0
C09 C -0.2197(4) 0.4579(3) 0.6657(3) 0.0428(14) Uani 1 4 d . . . 0
C10 C -0.1352(3) 0.4715(3) 0.7396(3) 0.0434(14) Uani 1 4 d . . . 0
H101 H -0.1629 0.4850 0.7951 0.080 Uiso 1 4 d R . . 0
H102 H -0.0941 0.5113 0.7212 0.080 Uiso 1 4 d R . . 0
C11 C -0.0693(4) 0.4025(3) 0.7528(3) 0.0386(13) Uani 1 4 d . . . 0
C12 C -0.1117(4) 0.3375(3) 0.7811(3) 0.0459(14) Uani 1 4 d . . . 0
H12 H -0.1810 0.3377 0.7941 0.080 Uiso 1 4 d R . . 0
C13 C -0.0585(4) 0.2715(3) 0.7920(3) 0.0447(14) Uani 1 4 d . . . 0
C14 C 0.0426(4) 0.2720(3) 0.7765(3) 0.0449(14) Uani 1 4 d . . . 0
H14 H 0.0809 0.2277 0.7869 0.080 Uiso 1 4 d R . . 0
C15 C 0.0892(4) 0.3362(3) 0.7471(3) 0.0380(13) Uani 1 4 d . . . 0
C16 C 0.1992(3) 0.3337(3) 0.7250(3) 0.0427(14) Uani 1 4 d . . . 0
H161 H 0.2416 0.3162 0.7757 0.080 Uiso 1 4 d R . . 0
H162 H 0.2195 0.3828 0.7112 0.080 Uiso 1 4 d R . . 0
C17 C 0.2123(3) 0.2864(3) 0.6424(3) 0.0352(13) Uani 1 4 d . . . 0
C18 C 0.2637(4) 0.2204(3) 0.6499(3) 0.0458(14) Uani 1 4 d . . . 0
H18 H 0.2935 0.2058 0.7081 0.080 Uiso 1 4 d R . . 0
C19 C 0.2709(4) 0.1727(3) 0.5770(3) 0.0502(15) Uani 1 4 d . . . 0
C20 C 0.2215(4) 0.1932(3) 0.4939(3) 0.0445(14) Uani 1 4 d . . . 0
H20 H 0.2210 0.1610 0.4427 0.080 Uiso 1 4 d R . . 0
C21 C 0.1690(4) 0.2596(3) 0.4840(3) 0.0360(13) Uani 1 4 d . . . 0
C22 C 0.1047(4) 0.2774(3) 0.3973(3) 0.0425(14) Uani 1 4 d . . . 0
H221 H 0.1178 0.2422 0.3515 0.080 Uiso 1 4 d R . . 0
H222 H 0.1226 0.3254 0.3766 0.080 Uiso 1 4 d R . . 0
C23 C -0.0071(4) 0.2756(3) 0.4127(3) 0.0376(13) Uani 1 4 d . . . 0
C24 C -0.0517(4) 0.2097(3) 0.4369(3) 0.0465(15) Uani 1 4 d . . . 0
H24 H -0.0108 0.1663 0.4429 0.080 Uiso 1 4 d R . . 0
C25 C -0.1998(4) 0.1351(3) 0.4848(3) 0.0627(17) Uani 1 4 d . . . 0
H251 H -0.1484 0.0981 0.4913 0.080 Uiso 1 4 d R . . 0
H252 H -0.2507 0.1188 0.4400 0.080 Uiso 1 4 d R . . 0
C26 C -0.2396(5) 0.1430(3) 0.5797(4) 0.084(2) Uani 1 4 d . . . 0
H261 H -0.2800 0.1010 0.5918 0.080 Uiso 1 4 d R . . 0
H262 H -0.2829 0.1852 0.5748 0.080 Uiso 1 4 d R . . 0
C27 C -0.1617(5) 0.1514(3) 0.6568(4) 0.0641(18) Uani 1 4 d . . . 0
C28 C -0.1909(5) 0.1741(4) 0.7458(4) 0.089(2) Uani 1 4 d . . . 0
H281 H -0.2271 0.1340 0.7700 0.080 Uiso 1 4 d R . . 0
H282 H -0.2357 0.2154 0.7397 0.080 Uiso 1 4 d R . . 0
C29 C -0.1096(4) 0.2003(3) 0.8173(3) 0.0627(17) Uani 1 4 d . . . 0
H291 H -0.1328 0.2042 0.8767 0.080 Uiso 1 4 d R . . 0
H292 H -0.0599 0.1621 0.8184 0.080 Uiso 1 4 d R . . 0
C30 C 0.0308(4) 0.3999(3) 0.7329(3) 0.0369(13) Uani 1 4 d . . . 0
C31 C 0.1683(3) 0.3070(3) 0.5578(3) 0.0359(13) Uani 1 4 d . . . 0
C32 C -0.0664(4) 0.3389(3) 0.4082(3) 0.0369(13) Uani 1 4 d . . . 0
C33 C -0.1955(3) 0.4489(3) 0.5759(3) 0.0378(13) Uani 1 4 d . . . 0
C34 C -0.5006(4) 0.4089(4) 0.6450(4) 0.0625(17) Uani 1 4 d . . . 0
C35 C -0.5036(4) 0.3494(4) 0.7106(5) 0.128(3) Uani 1 4 d . . . 0
H351 H -0.4843 0.3061 0.6793 0.080 Uiso 1 4 d R . . 0
H352 H -0.4547 0.3595 0.7600 0.080 Uiso 1 4 d R . . 0
H353 H -0.5681 0.3417 0.7335 0.080 Uiso 1 4 d R . . 0
C36 C -0.5417(4) 0.4788(4) 0.6900(4) 0.110(3) Uani 1 4 d . . . 0
H361 H -0.6095 0.4752 0.7067 0.080 Uiso 1 4 d R . . 0
H362 H -0.4975 0.4887 0.7429 0.080 Uiso 1 4 d R . . 0
H363 H -0.5369 0.5181 0.6473 0.080 Uiso 1 4 d R . . 0
C37 C -0.5746(4) 0.3949(4) 0.5637(4) 0.088(2) Uani 1 4 d . . . 0
H371 H -0.5563 0.3495 0.5363 0.080 Uiso 1 4 d R . . 0
H372 H -0.6430 0.3921 0.5789 0.080 Uiso 1 4 d R . . 0
H373 H -0.5676 0.4346 0.5220 0.080 Uiso 1 4 d R . . 0
C38 C 0.3251(5) 0.0982(3) 0.5896(4) 0.0659(18) Uani 1 4 d . . . 0
C39 C 0.4307(5) 0.1103(4) 0.6367(5) 0.106(3) Uani 1 4 d . . . 0
H391 H 0.4702 0.1403 0.5998 0.080 Uiso 1 4 d R . . 0
H392 H 0.4221 0.1352 0.6926 0.080 Uiso 1 4 d R . . 0
H393 H 0.4644 0.0643 0.6490 0.080 Uiso 1 4 d R . . 0
C40 C 0.2642(5) 0.0479(3) 0.6497(4) 0.101(3) Uani 1 4 d . . . 0
H401 H 0.2972 0.0016 0.6615 0.080 Uiso 1 4 d R . . 0
H402 H 0.2560 0.0724 0.7059 0.080 Uiso 1 4 d R . . 0
H403 H 0.1996 0.0397 0.6183 0.080 Uiso 1 4 d R . . 0
C41 C 0.3354(5) 0.0570(3) 0.5024(4) 0.088(2) Uani 1 4 d . . . 0
H411 H 0.3749 0.0850 0.4633 0.080 Uiso 1 4 d R . . 0
H412 H 0.3654 0.0095 0.5129 0.080 Uiso 1 4 d R . . 0
H413 H 0.2685 0.0512 0.4745 0.080 Uiso 1 4 d R . . 0
O1 O 0.0794(2) 0.45886(18) 0.6956(2) 0.0433(9) Uani 1 4 d . . . 0
H1 H 0.0385 0.4833 0.6642 0.065 Uiso 1 4 calc R . . 0
O2 O 0.1204(3) 0.37391(18) 0.54130(19) 0.0433(9) Uani 1 4 d . . . 0
H2 H 0.1068 0.3922 0.5893 0.065 Uiso 1 4 calc R . . 0
O3 O -0.0232(2) 0.40852(18) 0.3975(2) 0.0424(9) Uani 1 4 d . . . 0
H3 H 0.0339 0.4090 0.4223 0.064 Uiso 1 4 calc R . . 0
O4 O -0.0972(2) 0.46506(19) 0.55944(19) 0.0424(9) Uani 1 4 d . . . 0
H4 H -0.0858 0.4496 0.5094 0.064 Uiso 1 4 calc R . . 0
O5 O -0.0715(4) 0.1331(3) 0.6489(3) 0.0951(16) Uani 1 4 d . . . 0
O6 O -0.063(3) -0.0245(19) 0.559(2) 0.37(3) Uani 0.293(15) 4 d P . . 2
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
C01 C02 1.389(7) . ?
C01 C24 1.399(7) . ?
C01 C25 1.507(7) . ?
C02 C03 1.401(7) . ?
C02 H02 0.9600 . ?
C03 C32 1.396(6) . ?
C03 C04 1.530(6) . ?
C04 C05 1.509(6) . ?
C04 H041 0.9601 . ?
C04 H042 0.9602 . ?
C05 C33 1.387(6) . ?
C05 C06 1.409(6) . ?
C06 C07 1.394(6) . ?
C06 H06 0.9600 . ?
C07 C08 1.402(6) . ?
C07 C34 1.524(7) . ?
C08 C09 1.381(6) . ?
C08 H08 0.9600 . ?
C09 C33 1.406(6) . ?
C09 C10 1.531(6) . ?
C10 C11 1.537(6) . ?
C10 H101 0.9602 . ?
C10 H102 0.9599 . ?
C11 C12 1.391(7) . ?
C11 C30 1.393(6) . ?
C12 C13 1.397(7) . ?
C12 H12 0.9598 . ?
C13 C14 1.387(7) . ?
C13 C29 1.525(7) . ?
C14 C15 1.408(7) . ?
C14 H14 0.9600 . ?
C15 C30 1.403(6) . ?
C15 C16 1.530(6) . ?
C16 C17 1.518(6) . ?
C16 H161 0.9599 . ?
C16 H162 0.9601 . ?
C17 C18 1.383(6) . ?
C17 C31 1.395(6) . ?
C18 C19 1.397(6) . ?
C18 H18 0.9600 . ?
C19 C20 1.402(6) . ?
C19 C38 1.539(7) . ?
C20 C21 1.398(6) . ?
C20 H20 0.9600 . ?
C21 C31 1.394(6) . ?
C21 C22 1.525(6) . ?
C22 C23 1.528(6) . ?
C22 H221 0.9600 . ?
C22 H222 0.9601 . ?
C23 C32 1.395(6) . ?
C23 C24 1.399(6) . ?
C24 H24 0.9600 . ?
C25 C26 1.550(7) . ?
C25 H251 0.9600 . ?
C25 H252 0.9600 . ?
C26 C27 1.491(7) . ?
C26 H261 0.9600 . ?
C26 H262 0.9600 . ?
C27 O5 1.264(7) . ?
C27 C28 1.467(7) . ?
C28 C29 1.532(7) . ?
C28 H281 0.9599 . ?
C28 H282 0.9600 . ?
C29 H291 0.9600 . ?
C29 H292 0.9600 . ?
C30 O1 1.391(5) . ?
C31 O2 1.388(5) . ?
C32 O3 1.406(5) . ?
C33 O4 1.385(5) . ?
C34 C35 1.459(7) . ?
C34 C37 1.520(7) . ?
C34 C36 1.558(8) . ?
C35 H351 0.9600 . ?
C35 H352 0.9601 . ?
C35 H353 0.9600 . ?
C36 H361 0.9600 . ?
C36 H362 0.9600 . ?
C36 H363 0.9600 . ?
C37 H371 0.9600 . ?
C37 H372 0.9600 . ?
C37 H373 0.9600 . ?
C38 C41 1.512(7) . ?
C38 C39 1.539(7) . ?
C38 C40 1.553(8) . ?
C39 H391 0.9600 . ?
C39 H392 0.9600 . ?
C39 H393 0.9599 . ?
C40 H401 0.9600 . ?
C40 H402 0.9600 . ?
C40 H403 0.9600 . ?
C41 H411 0.9600 . ?
C41 H412 0.9600 . ?
C41 H413 0.9600 . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?
O3 H3 0.8200 . ?
O4 H4 0.8200 . ?
