#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100427.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_8100427
loop_
_publ_author_name
'Paulus, E. F.'
'Joswig, W.'
'Boehmer, V.'
'Saadioui, M.'
'Krilow, M.'
'Peikert-Regelien, M.'
'Urschel, B.'
_publ_section_title
;
Crystal structure of 5,11,17,23-tetra-t-butyl-25,27-dihydroxy- 26,
28-di-tosyloxy-calix[4]arene, C₅₈H₆₈O₈S₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              429
_journal_page_last               431
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C58 H68 O8 S2'
_chemical_formula_weight         957.24
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.888(5)
_cell_length_b                   11.225(2)
_cell_length_c                   21.431(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5312.6(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.197
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               8100427
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'
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 0.94520(19) 0.5209(4) 0.7990(2) 0.0313(13) Uani 1 4 a d . . .
C02 C 0.9046(2) 0.4626(4) 0.8207(2) 0.0325(13) Uani 1 4 a d . . .
C03 C 0.9227(2) 0.3558(4) 0.8526(2) 0.0371(14) Uani 1 4 a d . . .
H03A H 0.8960 0.3161 0.8674 0.045 Uiso 1 4 a calc R . .
C04 C 0.9770(2) 0.3034(4) 0.8641(2) 0.0357(14) Uani 1 4 a d . . .
C05 C 1.0140(2) 0.3611(4) 0.8370(2) 0.0396(14) Uani 1 4 a d . . .
H05A H 1.0508 0.3260 0.8422 0.047 Uiso 1 4 a calc R . .
C06 C 0.9989(2) 0.4684(4) 0.8024(2) 0.0391(15) Uani 1 4 a d . . .
C07 C 0.84121(18) 0.5108(4) 0.8072(2) 0.0338(13) Uani 1 4 a d . . .
H07A H 0.8308 0.4944 0.8459 0.041 Uiso 1 4 a calc R . .
H07B H 0.8412 0.5965 0.8015 0.041 Uiso 1 4 a calc R . .
C08 C 0.78291(18) 0.4991(4) 0.6794(2) 0.0367(13) Uani 1 4 a d . . .
C09 C 0.73825(18) 0.4491(4) 0.6218(2) 0.0295(13) Uani 1 4 a d . . .
C10 C 0.70559(18) 0.3559(4) 0.6309(2) 0.0333(14) Uani 1 4 a d . . .
H10A H 0.6766 0.3215 0.5928 0.040 Uiso 1 4 a calc R . .
C11 C 0.7128(2) 0.3099(4) 0.6924(2) 0.0388(14) Uani 1 4 a d . . .
C12 C 0.75857(19) 0.3606(4) 0.7502(2) 0.0379(14) Uani 1 4 a d . . .
H12A H 0.7652 0.3296 0.7926 0.045 Uiso 1 4 a calc R . .
C13 C 0.79363(18) 0.4556(4) 0.7446(2) 0.0292(13) Uani 1 4 a d . . .
C14 C 0.72808(19) 0.5006(4) 0.5528(2) 0.0366(14) Uani 1 4 a d . . .
H14A H 0.7357 0.5856 0.5572 0.044 Uiso 1 4 a calc R . .
H14B H 0.6861 0.4888 0.5232 0.044 Uiso 1 4 a calc R . .
C15 C 0.9997(2) 0.1883(4) 0.9054(2) 0.0474(16) Uani 1 4 a d . . .
C16 C 1.0253(3) 0.1009(5) 0.8669(4) 0.096(2) Uani 1 4 a d . . .
H16A H 1.0374 0.0283 0.8921 0.143 Uiso 1 4 a calc R . .
H16B H 1.0597 0.1364 0.8613 0.143 Uiso 1 4 a calc R . .
H16C H 0.9946 0.0841 0.8233 0.143 Uiso 1 4 a calc R . .
C17 C 0.9491(3) 0.1238(6) 0.9162(4) 0.093(2) Uani 1 4 a d . . .
H17A H 0.9628 0.0466 0.9351 0.140 Uiso 1 4 a calc R . .
H17B H 0.9156 0.1150 0.8738 0.140 Uiso 1 4 a calc R . .
H17C H 0.9364 0.1687 0.9467 0.140 Uiso 1 4 a calc R . .
C18 C 1.0503(4) 0.2224(7) 0.9702(4) 0.148(4) Uani 1 4 a d . . .
H18A H 1.0362 0.2822 0.9928 0.222 Uiso 1 4 a calc R . .
H18B H 1.0836 0.2533 0.9606 0.222 Uiso 1 4 a calc R . .
H18C H 1.0632 0.1535 0.9987 0.222 Uiso 1 4 a calc R . .
C19 C 0.6728(2) 0.2093(5) 0.7018(3) 0.0501(16) Uani 1 4 a d . . .
C20 C 0.6136(3) 0.2572(7) 0.6908(7) 0.230(5) Uani 1 4 a d . . .
H20A H 0.5856 0.1930 0.6851 0.345 Uiso 1 4 a calc R . .
H20B H 0.6001 0.3059 0.6509 0.345 Uiso 1 4 a calc R . .
H20C H 0.6159 0.3045 0.7290 0.345 Uiso 1 4 a calc R . .
C21 C 0.7002(4) 0.1417(6) 0.7665(4) 0.135(3) Uani 1 4 a d . . .
H21A H 0.7004 0.1907 0.8033 0.203 Uiso 1 4 a calc R . .
H21B H 0.7411 0.1200 0.7735 0.203 Uiso 1 4 a calc R . .
H21C H 0.6770 0.0710 0.7644 0.203 Uiso 1 4 a calc R . .
C22 C 0.6639(5) 0.1139(7) 0.6473(5) 0.175(4) Uani 1 4 a d . . .
H22A H 0.6558 0.0384 0.6632 0.262 Uiso 1 4 a calc R . .
H22B H 0.6999 0.1081 0.6377 0.262 Uiso 1 4 a calc R . .
H22C H 0.6303 0.1357 0.6069 0.262 Uiso 1 4 a calc R . .
C23 C 0.9171(2) 0.8617(4) 0.7572(3) 0.0472(16) Uani 1 4 a d . . .
C24 C 0.9377(3) 0.8881(5) 0.7089(3) 0.0697(19) Uani 1 4 a d . . .
H24A H 0.9663 0.8397 0.7018 0.084 Uiso 1 4 a calc R . .
C25 C 0.9158(3) 0.9891(6) 0.6697(3) 0.087(2) Uani 1 4 a d . . .
H25A H 0.9279 1.0033 0.6340 0.105 Uiso 1 4 a calc R . .
C26 C 0.8778(3) 1.0677(6) 0.6807(3) 0.078(2) Uani 1 4 a d . . .
C27 C 0.8558(3) 1.0360(6) 0.7281(4) 0.098(3) Uani 1 4 a d . . .
H27A H 0.8271 1.0849 0.7347 0.118 Uiso 1 4 a calc R . .
C28 C 0.8741(3) 0.9350(6) 0.7666(4) 0.085(2) Uani 1 4 a d . . .
H28A H 0.8579 0.9159 0.7985 0.102 Uiso 1 4 a calc R . .
C29 C 0.8574(4) 1.1828(7) 0.6418(5) 0.149(4) Uani 1 4 a d . . .
H29A H 0.8822 1.2472 0.6670 0.224 Uiso 1 4 a calc R . .
H29B H 0.8159 1.1980 0.6350 0.224 Uiso 1 4 a calc R . .
H29C H 0.8610 1.1762 0.5989 0.224 Uiso 1 4 a calc R . .
C30 C 0.8232(2) 0.4918(4) 0.5244(2) 0.0324(14) Uani 1 4 a d . . .
C31 C 0.8641(2) 0.4328(5) 0.5027(2) 0.0391(15) Uani 1 4 a d . . .
C32 C 0.8452(2) 0.3241(4) 0.4697(2) 0.0366(14) Uani 1 4 a d . . .
H32A H 0.8709 0.2828 0.4538 0.044 Uiso 1 4 a calc R . .
C33 C 0.7881(2) 0.2755(4) 0.4600(2) 0.0359(14) Uani 1 4 a d . . .
C34 C 0.7532(2) 0.3334(4) 0.4886(2) 0.0352(14) Uani 1 4 a d . . .
H34A H 0.7174 0.2976 0.4863 0.042 Uiso 1 4 a calc R . .
C35 C 0.7687(2) 0.4437(4) 0.5208(2) 0.0345(14) Uani 1 4 a d . . .
C36 C 0.92657(19) 0.4777(4) 0.5164(2) 0.0392(14) Uani 1 4 a d . . .
H36A H 0.9259 0.5641 0.5160 0.047 Uiso 1 4 a calc R . .
H36B H 0.9388 0.4516 0.4803 0.047 Uiso 1 4 a calc R . .
C37 C 0.98557(18) 0.4979(4) 0.6435(2) 0.0312(14) Uani 1 4 a d . . .
C38 C 1.02863(18) 0.4563(4) 0.7026(2) 0.0359(14) Uani 1 4 a d . . .
C39 C 1.0608(2) 0.3531(5) 0.7025(3) 0.0466(16) Uani 1 4 a d . . .
H39A H 1.0910 0.3272 0.7423 0.056 Uiso 1 4 a calc R . .
C40 C 1.0479(2) 0.2869(5) 0.6422(3) 0.0506(17) Uani 1 4 a d . . .
C41 C 1.0050(2) 0.3306(5) 0.5861(2) 0.0429(15) Uani 1 4 a d . . .
H41A H 0.9958 0.2877 0.5463 0.051 Uiso 1 4 a calc R . .
C42 C 0.97343(19) 0.4356(4) 0.5835(2) 0.0362(14) Uani 1 4 a d . . .
C43 C 1.04006(19) 0.5199(5) 0.7694(2) 0.0392(15) Uani 1 4 a d . . .
H43A H 1.0821 0.5100 0.7994 0.047 Uiso 1 4 a calc R . .
H43B H 1.0322 0.6044 0.7614 0.047 Uiso 1 4 a calc R . .
C44 C 0.7676(2) 0.1622(5) 0.4171(3) 0.0537(18) Uani 1 4 a d . . .
C45 C 0.7596(3) 0.1968(6) 0.3448(3) 0.090(2) Uani 1 4 a d . . .
H45A H 0.7277 0.2545 0.3277 0.135 Uiso 1 4 a calc R . .
H45B H 0.7493 0.1273 0.3166 0.135 Uiso 1 4 a calc R . .
H45C H 0.7966 0.2302 0.3450 0.135 Uiso 1 4 a calc R . .
C46 C 0.8137(3) 0.0669(5) 0.4406(4) 0.090(3) Uani 1 4 a d . . .
H46A H 0.7991 -0.0030 0.4135 0.136 Uiso 1 4 a calc R . .
H46B H 0.8215 0.0485 0.4870 0.136 Uiso 1 4 a calc R . .
H46C H 0.8505 0.0934 0.4367 0.136 Uiso 1 4 a calc R . .
C47 C 0.7070(3) 0.1151(6) 0.4161(4) 0.088(2) Uani 1 4 a d . . .
H47A H 0.6771 0.1771 0.4012 0.131 Uiso 1 4 a calc R . .
H47B H 0.7117 0.0902 0.4607 0.131 Uiso 1 4 a calc R . .
H47C H 0.6941 0.0487 0.3858 0.131 Uiso 1 4 a calc R . .
C48 C 1.0850(3) 0.1725(6) 0.6452(3) 0.080(2) Uani 1 4 a d . . .
C49 C 1.0605(4) 0.1039(7) 0.5821(4) 0.165(4) Uani 1 4 a d . . .
H49A H 1.0817 0.0295 0.5878 0.248 Uiso 1 4 a calc R . .
H49B H 1.0656 0.1485 0.5464 0.248 Uiso 1 4 a calc R . .
H49C H 1.0182 0.0889 0.5709 0.248 Uiso 1 4 a calc R . .
C50 C 1.1492(3) 0.2125(7) 0.6552(5) 0.124(3) Uani 1 4 a d . . .
H50A H 1.1750 0.1440 0.6628 0.187 Uiso 1 4 a calc R . .
H50B H 1.1645 0.2647 0.6935 0.187 Uiso 1 4 a calc R . .
H50C H 1.1483 0.2538 0.6156 0.187 Uiso 1 4 a calc R . .
C51 C 1.0938(4) 0.0982(7) 0.7078(5) 0.136(4) Uani 1 4 a d . . .
H51A H 1.0568 0.0574 0.7019 0.204 Uiso 1 4 a calc R . .
H51B H 1.1047 0.1495 0.7465 0.204 Uiso 1 4 a calc R . .
H51C H 1.1254 0.0410 0.7144 0.204 Uiso 1 4 a calc R . .
C52 C 0.7596(2) 0.7775(5) 0.4958(3) 0.0486(16) Uani 1 4 a d . . .
C53 C 0.7587(3) 0.8475(5) 0.5501(3) 0.0585(18) Uani 1 4 a d . . .
H53A H 0.7938 0.8637 0.5874 0.070 Uiso 1 4 a calc R . .
C54 C 0.7020(2) 0.8914(6) 0.5451(3) 0.069(2) Uani 1 4 a d . . .
H54A H 0.6997 0.9362 0.5806 0.083 Uiso 1 4 a calc R . .
C55 C 0.6499(2) 0.8703(5) 0.4895(3) 0.0583(18) Uani 1 4 a d . . .
C56 C 0.6532(2) 0.7974(6) 0.4405(3) 0.069(2) Uani 1 4 a d . . .
H56A H 0.6177 0.7780 0.4043 0.083 Uiso 1 4 a calc R . .
C57 C 0.7080(2) 0.7504(5) 0.4426(3) 0.0563(17) Uani 1 4 a d . . .
H57A H 0.7091 0.7014 0.4081 0.068 Uiso 1 4 a calc R . .
C58 C 0.5910(3) 0.9258(7) 0.4866(4) 0.106(3) Uani 1 4 a d . . .
H58A H 0.5875 1.0049 0.4685 0.159 Uiso 1 4 a calc R . .
H58B H 0.5908 0.9292 0.5312 0.159 Uiso 1 4 a calc R . .
H58C H 0.5576 0.8783 0.4582 0.159 Uiso 1 4 a calc R . .
O1 O 0.92891(13) 0.6347(3) 0.76890(15) 0.0361(9) Uani 1 4 a d . . .
O2 O 0.81297(15) 0.5955(3) 0.66858(16) 0.0488(11) Uani 1 4 a d . . .
O3 O 0.92482(19) 0.7455(4) 0.86661(18) 0.0744(13) Uani 1 4 a d . . .
O4 O 1.01477(15) 0.7581(3) 0.8362(2) 0.0665(14) Uani 1 4 a d . . .
O5 O 0.83983(13) 0.6085(3) 0.55201(15) 0.0357(9) Uani 1 4 a d . . .
O6 O 0.95927(15) 0.6030(3) 0.64717(17) 0.0530(12) Uani 1 4 a d . . .
O7 O 0.87552(15) 0.8004(3) 0.53723(19) 0.0626(12) Uani 1 4 a d . . .
O8 O 0.82195(16) 0.6812(3) 0.43507(17) 0.0612(11) Uani 1 4 a d . . .
S1 S 0.95083(6) 0.74945(12) 0.81673(7) 0.0475(4) Uani 1 4 a d . . .
S2 S 0.82775(6) 0.72177(12) 0.50041(6) 0.0445(4) Uani 1 4 a d . . .
H2 H 0.8425(19) 0.610(4) 0.700(2) 0.042(14) Uiso 1 4 a d . . .
H6 H 0.929(3) 0.608(6) 0.623(3) 0.090 Uiso 1 4 a d . . .
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 C06 1.387(6) . ?
C01 C02 1.391(7) . ?
C01 O1 1.416(5) . ?
C02 C03 1.366(6) . ?
C02 C07 1.527(6) . ?
C03 C04 1.358(6) . ?
C03 H03A 0.9300 . ?
C04 C05 1.391(7) . ?
C04 C15 1.543(7) . ?
C05 C06 1.387(7) . ?
C05 H05A 0.9300 . ?
C06 C43 1.528(7) . ?
C07 C13 1.521(6) . ?
C07 H07A 0.9700 . ?
C07 H07B 0.9700 . ?
C08 O2 1.366(6) . ?
C08 C09 1.404(6) . ?
C08 C13 1.409(6) . ?
C09 C10 1.363(6) . ?
C09 C14 1.517(6) . ?
C10 C11 1.364(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.422(6) . ?
C11 C19 1.542(7) . ?
C12 C13 1.389(6) . ?
C12 H12A 0.9300 . ?
C14 C35 1.526(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C18 1.502(8) . ?
C15 C17 1.503(8) . ?
C15 C16 1.549(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.445(9) . ?
C19 C21 1.495(8) . ?
C19 C22 1.539(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.338(8) . ?
C23 C28 1.389(8) . ?
C23 S1 1.755(5) . ?
C24 C25 1.390(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.348(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.356(11) . ?
C26 C29 1.513(10) . ?
C27 C28 1.372(9) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.383(7) . ?
C30 C31 1.400(7) . ?
C30 O5 1.430(5) . ?
C31 C32 1.397(7) . ?
C31 C36 1.493(6) . ?
C32 C33 1.410(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.372(7) . ?
C33 C44 1.535(7) . ?
C34 C35 1.397(7) . ?
C34 H34A 0.9300 . ?
C36 C42 1.521(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O6 1.354(6) . ?
C37 C38 1.373(6) . ?
C37 C42 1.394(7) . ?
C38 C39 1.391(7) . ?
C38 C43 1.528(7) . ?
C39 C40 1.419(7) . ?
C39 H39A 0.9300 . ?
C40 C41 1.340(7) . ?
C40 C48 1.547(8) . ?
C41 C42 1.389(7) . ?
C41 H41A 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C46 1.479(8) . ?
C44 C47 1.534(8) . ?
C44 C45 1.537(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.471(10) . ?
C48 C51 1.523(11) . ?
C48 C50 1.534(10) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C57 1.356(7) . ?
C52 C53 1.411(8) . ?
C52 S2 1.712(5) . ?
C53 C54 1.405(8) . ?
C53 H53A 0.9300 . ?
C54 C55 1.377(7) . ?
C54 H54A 0.9300 . ?
C55 C56 1.357(8) . ?
C55 C58 1.518(9) . ?
C56 C57 1.396(8) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
O1 S1 1.605(3) . ?
O2 H2 0.78(4) . ?
O3 S1 1.427(4) . ?
O4 S1 1.425(4) . ?
O5 S2 1.637(3) . ?
O6 H6 0.72(5) . ?
O7 S2 1.421(4) . ?
O8 S2 1.428(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122439
2 PubChem 101725579
