#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100688.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_8100688
loop_
_publ_author_name
'Paulus, E. F.'
'Joswig, W.'
'Böhmer, V.'
'Saadioui, M.'
'Angelkort, J.'
'Buchsbaum, N.'
'Djanhan, J.'
'Gumann, N.'
'Peters, M.'
'Ton, Q. C.'
_publ_section_title
;
Crystal structure of 5,11,17,23-tetra-t-butyl-25,27-dihydroxy-26,28-
di-tosyloxy-tetrathiacalix[4]arene dichloromethane, C₅₄H₆₀O₈S₆ 
· 2(CH₂Cl₂)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              398
_journal_page_last               400
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C54 H60 O8 S6 * 2 x C H2 Cl2'
_chemical_formula_structural     '(C54 H60 O8 S6) . 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H64 Cl4 O8 S6'
_chemical_formula_weight         1199.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.529(3)
_cell_length_b                   23.126(5)
_cell_length_c                   18.147(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5878(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.355
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C 0.69742(6) 0.14887(4) 0.30016(5) 0.02051(18) Uani 1 8 f d . . .
C02 C 0.69836(6) 0.17285(4) 0.22988(5) 0.02089(18) Uani 1 8 f d . . .
C03 C 0.69853(6) 0.23276(4) 0.22266(5) 0.02309(19) Uani 1 8 f d . . .
C04 C 0.69505(6) 0.26977(4) 0.28270(5) 0.02351(19) Uani 1 8 f d . . .
C05 C 0.69240(6) 0.24444(4) 0.35196(5) 0.02305(19) Uani 1 8 f d . . .
C06 C 0.69398(6) 0.18440(4) 0.36155(5) 0.02198(19) Uani 1 8 f d . . .
C07 C 0.50227(6) 0.14567(4) 0.09222(5) 0.02211(19) Uani 1 8 f d . . .
C08 C 0.42319(6) 0.17255(4) 0.04286(5) 0.02120(18) Uani 1 8 f d . . .
C09 C 0.43536(6) 0.21133(4) -0.01292(5) 0.02114(18) Uani 1 8 f d . . .
C10 C 0.52577(6) 0.22420(4) -0.02189(5) 0.02134(18) Uani 1 8 f d . . .
C11 C 0.60392(6) 0.19722(4) 0.02818(5) 0.02195(19) Uani 1 8 f d . . .
C12 C 0.59356(6) 0.15914(4) 0.08471(5) 0.02148(19) Uani 1 8 f d . . .
C13 C 0.69881(7) 0.33542(4) 0.27113(5) 0.0290(2) Uani 1 8 f d . . .
C14 C 0.79727(10) 0.35135(5) 0.26166(11) 0.0586(4) Uani 1 8 f d . . .
C15 C 0.62208(12) 0.35373(6) 0.19998(7) 0.0526(4) Uani 1 8 f d . . .
C16 C 0.68385(12) 0.36927(5) 0.33908(7) 0.0515(4) Uani 1 8 f d . . .
C17 C 0.54233(6) 0.26805(4) -0.08042(5) 0.0249(2) Uani 1 8 f d . . .
C18 C 0.60004(7) 0.23980(5) -0.13058(6) 0.0347(2) Uani 1 8 f d . . .
C19 C 0.44881(7) 0.29023(4) -0.13328(6) 0.0289(2) Uani 1 8 f d . . .
C20 C 0.59864(7) 0.31967(5) -0.03744(6) 0.0332(2) Uani 1 8 f d . . .
C21 C 0.82345(7) 0.03199(4) 0.41010(5) 0.0249(2) Uani 1 8 f d . . .
C22 C 0.77848(8) -0.01223(5) 0.43950(7) 0.0390(3) Uani 1 8 f d . . .
C23 C 0.81129(8) -0.02518(5) 0.51667(7) 0.0432(3) Uani 1 8 f d . . .
C24 C 0.88752(7) 0.00476(5) 0.56430(6) 0.0335(2) Uani 1 8 f d . . .
C25 C 0.93066(7) 0.04869(5) 0.53309(6) 0.0305(2) Uani 1 8 f d . . .
C26 C 0.89891(7) 0.06261(4) 0.45583(5) 0.0262(2) Uani 1 8 f d . . .
C27 C 0.92374(9) -0.01157(6) 0.64741(6) 0.0453(3) Uani 1 8 f d . . .
H03 H 0.7003(8) 0.2488(5) 0.1749(7) 0.028(3) Uiso 1 8 f d . . .
H05 H 0.6910(8) 0.2673(5) 0.3940(6) 0.025(3) Uiso 1 8 f d . . .
H09 H 0.3797(8) 0.2287(5) -0.0467(6) 0.025(3) Uiso 1 8 f d . . .
H11 H 0.6673(8) 0.2044(5) 0.0235(6) 0.023(3) Uiso 1 8 f d . . .
H141 H 0.8508(14) 0.3398(8) 0.3071(11) 0.089(6) Uiso 1 8 f d . . .
H142 H 0.8016(11) 0.3931(7) 0.2512(9) 0.061(4) Uiso 1 8 f d . . .
H143 H 0.8058(13) 0.3304(8) 0.2127(11) 0.081(6) Uiso 1 8 f d . . .
H151 H 0.5580(12) 0.3385(7) 0.2046(9) 0.066(5) Uiso 1 8 f d . . .
H152 H 0.6245(11) 0.3967(7) 0.1931(9) 0.063(5) Uiso 1 8 f d . . .
H153 H 0.6358(12) 0.3373(7) 0.1547(10) 0.065(5) Uiso 1 8 f d . . .
H161 H 0.6182(12) 0.3581(7) 0.3469(10) 0.069(5) Uiso 1 8 f d . . .
H162 H 0.7373(11) 0.3612(7) 0.3864(9) 0.063(5) Uiso 1 8 f d . . .
H163 H 0.6863(11) 0.4133(7) 0.3284(9) 0.059(4) Uiso 1 8 f d . . .
H181 H 0.6619(9) 0.2253(6) -0.0992(7) 0.040(3) Uiso 1 8 f d . . .
H182 H 0.6134(9) 0.2684(6) -0.1671(7) 0.044(4) Uiso 1 8 f d . . .
H183 H 0.5653(10) 0.2081(6) -0.1595(8) 0.047(4) Uiso 1 8 f d . . .
H191 H 0.4087(9) 0.3089(6) -0.1051(7) 0.038(3) Uiso 1 8 f d . . .
H192 H 0.4637(8) 0.3178(5) -0.1687(7) 0.030(3) Uiso 1 8 f d . . .
H193 H 0.4106(8) 0.2585(5) -0.1623(6) 0.029(3) Uiso 1 8 f d . . .
H201 H 0.5593(10) 0.3388(6) -0.0038(8) 0.045(4) Uiso 1 8 f d . . .
H202 H 0.6103(10) 0.3490(6) -0.0723(8) 0.045(4) Uiso 1 8 f d . . .
H203 H 0.6619(9) 0.3060(6) -0.0034(7) 0.040(3) Uiso 1 8 f d . . .
H22 H 0.7265(10) -0.0349(6) 0.4046(8) 0.050(4) Uiso 1 8 f d . . .
H23 H 0.7806(11) -0.0582(7) 0.5371(9) 0.058(4) Uiso 1 8 f d . . .
H25 H 0.9828(9) 0.0698(6) 0.5637(8) 0.041(3) Uiso 1 8 f d . . .
H26 H 0.9284(8) 0.0919(5) 0.4341(7) 0.030(3) Uiso 1 8 f d . . .
H271 H 0.9570(12) -0.0490(8) 0.6550(9) 0.066(5) Uiso 1 8 f d . . .
H272 H 0.8720(12) -0.0173(7) 0.6711(9) 0.064(5) Uiso 1 8 f d . . .
H273 H 0.9579(11) 0.0191(7) 0.6742(9) 0.060(5) Uiso 1 8 f d . . .
H2 H 0.4278(10) 0.1037(17) 0.142(2) 0.028(11) Uiso 0.30(2) 8 f d PD . .
H21 H 0.5312(17) 0.0922(11) 0.1649(14) 0.068(8) Uiso 0.70(2) 8 f d P . .
O1 O 0.69088(4) 0.08870(3) 0.30705(4) 0.02272(14) Uani 1 8 f d . . .
O2 O 0.48974(5) 0.10899(3) 0.14670(4) 0.03120(17) Uani 1 8 f d D . .
O3 O 0.74488(6) -0.00251(3) 0.27156(4) 0.03626(19) Uani 1 8 f d . . .
O4 O 0.85362(5) 0.08203(3) 0.28987(4) 0.02593(15) Uani 1 8 f d . . .
S1 S 0.696000(15) 0.128156(10) 0.149115(12) 0.02286(5) Uani 1 8 f d . . .
S2 S 0.694010(15) 0.154202(10) 0.452055(12) 0.02410(5) Uani 1 8 f d . . .
S3 S 0.783165(16) 0.048544(9) 0.312534(12) 0.02331(5) Uani 1 8 f d . . .
C1 C 0.5505(3) -0.02580(19) 0.1168(2) 0.0374(10) Uiso 0.288(4) 8 f d P . .
C2 C 0.5268(5) -0.0289(3) 0.1281(4) 0.0521(18) Uiso 0.233(4) 8 f d P . .
C3 C 0.5000 -0.041(3) 0.2500 0.75(5) Uiso 0.450(13) 4 e d SP . .
Cl11 Cl 0.62155(9) -0.03358(6) 0.05888(7) 0.0485(3) Uani 0.2792(11) 8 f d P . .
Cl12 Cl 0.46570(6) -0.08529(4) 0.11068(7) 0.0569(3) Uani 0.3782(11) 8 f d P . .
Cl21 Cl 0.5989(3) -0.02284(17) 0.0701(2) 0.0767(13) Uani 0.1389(14) 8 f d P . .
Cl22 Cl 0.4812(2) -0.0528(2) 0.1712(2) 0.1736(15) Uani 0.2412(19) 8 f d P . .
Cl31 Cl 0.5639(3) 0.00520(15) 0.1721(4) 0.191(3) Uani 0.1831(18) 8 f d P . .
Cl32 Cl 0.5094(17) -0.0311(9) 0.0953(10) 0.946(17) Uiso 0.488(7) 8 f d P . .
Cl33 Cl 0.4979(8) -0.0145(3) 0.0259(3) 0.147(4) Uani 0.0854(15) 8 f d P . .
Cl34 Cl 0.5742(13) -0.0590(9) 0.0597(10) 0.066(5) Uiso 0.0243(12) 8 f d P . .
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 1.3941(13) . ?
C01 C06 1.3959(13) . ?
C01 O1 1.4026(11) . ?
C02 C03 1.3918(13) . ?
C02 S1 1.7863(9) . ?
C03 C04 1.3970(13) . ?
C03 H03 0.950(12) . ?
C04 C05 1.3965(13) . ?
C04 C13 1.5356(14) . ?
C05 C06 1.3988(14) . ?
C05 H05 0.934(12) . ?
C06 S2 1.7846(10) . ?
C07 O2 1.3513(12) . ?
C07 C08 1.4005(12) . ?
C07 C12 1.4038(13) . ?
C08 C09 1.3984(13) . ?
C08 S2 1.7810(10) 2_655 ?
C09 C10 1.3979(13) . ?
C09 H09 0.963(11) . ?
C10 C11 1.3983(12) . ?
C10 C17 1.5331(13) . ?
C11 C12 1.3902(13) . ?
C11 H11 0.960(11) . ?
C12 S1 1.7802(10) . ?
C13 C15 1.5242(16) . ?
C13 C16 1.5242(16) . ?
C13 C14 1.5304(18) . ?
C14 H141 1.008(19) . ?
C14 H142 0.989(17) . ?
C14 H143 1.048(19) . ?
C15 H151 1.020(18) . ?
C15 H152 1.004(17) . ?
C15 H153 0.974(18) . ?
C16 H161 1.034(18) . ?
C16 H162 1.010(16) . ?
C16 H163 1.038(16) . ?
C17 C19 1.5283(13) . ?
C17 C20 1.5374(14) . ?
C17 C18 1.5377(15) . ?
C18 H181 0.986(13) . ?
C18 H182 0.992(14) . ?
C18 H183 0.964(14) . ?
C19 H191 0.973(14) . ?
C19 H192 0.969(12) . ?
C19 H193 0.984(12) . ?
C20 H201 1.040(15) . ?
C20 H202 0.973(14) . ?
C20 H203 1.013(13) . ?
C21 C26 1.3812(13) . ?
C21 C22 1.3939(15) . ?
C21 S3 1.7528(10) . ?
C22 C23 1.3867(17) . ?
C22 H22 0.995(14) . ?
C23 C24 1.3942(16) . ?
C23 H23 1.003(16) . ?
C24 C25 1.3911(16) . ?
C24 C27 1.5072(15) . ?
C25 C26 1.3922(14) . ?
C25 H25 0.947(13) . ?
C26 H26 0.943(13) . ?
C27 H271 0.983(17) . ?
C27 H272 0.970(17) . ?
C27 H273 0.925(16) . ?
O1 S3 1.6122(7) . ?
O2 H2 0.890(15) . ?
O2 H21 0.72(2) . ?
O3 S3 1.4270(8) . ?
O4 S3 1.4284(8) . ?
S2 C08 1.7810(10) 2_655 ?
C1 Cl32 0.63(2) . ?
C1 Cl31 1.206(7) . ?
C1 Cl21 1.237(7) . ?
C1 Cl34 1.40(2) . ?
C1 Cl33 1.645(7) . ?
C1 Cl11 1.667(5) . ?
C1 Cl22 1.706(6) . ?
C1 Cl12 1.831(5) . ?
C2 Cl32 0.584(19) . ?
C2 Cl31 1.150(8) . ?
C2 Cl22 1.278(8) . ?
C2 Cl12 1.561(7) . ?
C2 Cl21 1.676(9) . ?
C2 Cl34 1.72(2) . ?
C2 Cl33 1.821(9) . ?
C2 Cl11 2.098(8) . ?
C3 Cl22 1.409(14) . ?
C3 Cl22 1.409(14) 2_655 ?
C3 Cl31 2.17(3) . ?
C3 Cl31 2.17(3) 2_655 ?
Cl11 Cl34 0.91(2) . ?
Cl11 Cl33 1.791(10) . ?
Cl11 Cl32 1.91(2) . ?
Cl11 Cl33 2.279(7) 5_655 ?
Cl12 Cl22 1.300(5) . ?
Cl12 Cl32 1.46(2) . ?
Cl12 Cl34 2.12(2) . ?
Cl12 Cl33 2.377(9) . ?
Cl21 Cl34 0.91(2) . ?
Cl21 Cl33 1.485(10) . ?
Cl21 Cl32 1.50(2) . ?
Cl21 Cl33 2.110(8) 5_655 ?
Cl21 Cl31 2.146(9) . ?
Cl22 Cl32 1.62(2) . ?
Cl22 Cl31 1.798(6) . ?
Cl31 Cl32 1.640(19) . ?
Cl32 Cl33 1.285(19) . ?
Cl32 Cl34 1.43(3) . ?
Cl32 Cl33 2.415(19) 5_655 ?
Cl33 Cl33 1.169(16) 5_655 ?
Cl33 Cl34 1.52(2) . ?
Cl33 Cl21 2.110(8) 5_655 ?
Cl33 Cl11 2.279(7) 5_655 ?
Cl33 Cl34 2.35(2) 5_655 ?
Cl33 Cl32 2.415(19) 5_655 ?
Cl34 Cl33 2.35(2) 5_655 ?
