#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012834.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_2012834
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o376
_journal_page_last  o377
_publ_section_title
;
5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrakis(2-cyanobenzyloxy)-2,8,14,20-
tetrathiacalix[4]arene--dichloromethane (1/2)
;
loop_
_publ_author_name
  'Dong,Shujing'
  'Zhu,Wenxiang'
  'Yuan, Daqiang'
  'Yan, Xi'
_chemical_formula_moiety  'C72 H68 N4 O4 S4, 2C H2 Cl2'
_chemical_formula_sum  'C74 H72 Cl4 N4 O4 S4'
_chemical_formula_iupac  'C72 H68 N4 O4 S4, 2C H2 Cl2'
_chemical_formula_weight  1351.40
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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'
_cell_length_a  13.768(4)
_cell_length_b  17.021(5)
_cell_length_c  15.543(4)
_cell_angle_alpha  90.00
_cell_angle_beta  105.424(5)
_cell_angle_gamma  90.00
_cell_volume  3511.3(17)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.278
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1 0.10101(6) 0.17507(5) 0.91405(6) 0.0419(3) Uani d . 1 . . S
  S2 -0.28260(6) 0.11024(5) 0.95247(6) 0.0452(3) Uani d . 1 . . S
  O1 -0.08264(16) 0.07209(12) 0.89977(14) 0.0392(5) Uani d . 1 . . O
  O2 0.15811(17) -0.00487(13) 0.90518(14) 0.0434(6) Uani d . 1 . . O
  N1 -0.2570(4) 0.1175(3) 0.5825(3) 0.0871(13) Uani d . 1 . . N
  N2 0.0477(4) 0.0988(4) 0.6007(3) 0.1180(18) Uani d . 1 . . N
  C1 -0.1636(2) 0.15912(17) 0.9824(2) 0.0377(7) Uani d . 1 . . C
  C2 -0.1590(3) 0.22621(19) 1.0359(2) 0.0420(8) Uani d . 1 . . C
  C3 -0.0761(2) 0.27638(19) 1.0549(2) 0.0414(8) Uani d . 1 . . C
  C4 0.0034(2) 0.25717(19) 1.0190(2) 0.0403(8) Uani d . 1 . . C
  C5 0.0016(2) 0.19038(18) 0.9673(2) 0.0361(7) Uani d . 1 . . C
  C6 -0.0828(2) 0.14025(17) 0.9486(2) 0.0351(7) Uani d . 1 . . C
  C7 -0.0716(3) 0.3515(2) 1.1109(3) 0.0525(10) Uani d . 1 . . C
  C8 -0.0696(5) 0.4232(3) 1.0510(3) 0.0896(16) Uani d . 1 . . C
  C9 -0.1628(4) 0.3577(3) 1.1508(4) 0.0984(19) Uani d . 1 . . C
  C10 0.0237(3) 0.3522(3) 1.1884(3) 0.0727(13) Uani d . 1 . . C
  C11 0.1872(2) 0.11592(19) 0.9952(2) 0.0363(7) Uani d . 1 . . C
  C12 0.2436(2) 0.15250(19) 1.0734(2) 0.0398(8) Uani d . 1 . . C
  C13 0.3087(2) 0.11139(19) 1.1426(2) 0.0411(8) Uani d . 1 . . C
  C14 0.3127(2) 0.03056(19) 1.1320(2) 0.0403(8) Uani d . 1 . . C
  C15 0.2608(2) -0.00792(19) 1.0543(2) 0.0383(8) Uani d . 1 . . C
  C16 0.2008(2) 0.03557(18) 0.9818(2) 0.0336(7) Uani d . 1 . . C
  C17 0.3723(3) 0.1555(2) 1.2254(2) 0.0507(9) Uani d . 1 . . C
  C18 0.3042(4) 0.2014(3) 1.2691(3) 0.0765(13) Uani d . 1 . . C
  C19 0.4389(4) 0.0984(3) 1.2934(3) 0.098(2) Uani d . 1 . . C
  C20 0.4427(3) 0.2129(3) 1.1949(3) 0.0795(14) Uani d . 1 . . C
  C21 0.1633(3) 0.0293(2) 0.8216(2) 0.0533(9) Uani d . 1 . . C
  C22 0.1859(3) -0.0339(2) 0.7620(3) 0.0541(10) Uani d . 1 . . C
  C23 0.2409(3) -0.1004(3) 0.7930(3) 0.0704(12) Uani d . 1 . . C
  C24 0.2619(4) -0.1552(3) 0.7334(4) 0.0904(16) Uani d . 1 . . C
  C25 0.2281(5) -0.1433(4) 0.6426(4) 0.1033(19) Uani d . 1 . . C
  C26 0.1714(5) -0.0786(4) 0.6093(4) 0.0944(18) Uani d . 1 . . C
  C27 0.1507(3) -0.0230(3) 0.6675(3) 0.0664(12) Uani d . 1 . . C
  C28 0.0925(4) 0.0448(4) 0.6301(3) 0.0779(14) Uani d . 1 . . C
  C29 -0.1298(3) 0.08019(19) 0.8058(2) 0.0412(8) Uani d . 1 . . C
  C30 -0.1148(2) 0.0054(2) 0.7598(2) 0.0404(8) Uani d . 1 . . C
  C31 -0.0617(3) -0.0581(2) 0.8043(3) 0.0500(9) Uani d . 1 . . C
  C32 -0.0436(3) -0.1233(2) 0.7573(3) 0.0645(11) Uani d . 1 . . C
  C33 -0.0786(4) -0.1265(3) 0.6650(3) 0.0747(13) Uani d . 1 . . C
  C34 -0.1341(3) -0.0660(3) 0.6198(3) 0.0664(12) Uani d . 1 . . C
  C35 -0.1531(3) 0.0007(2) 0.6662(2) 0.0474(9) Uani d . 1 . . C
  C36 -0.2107(3) 0.0658(3) 0.6185(3) 0.0585(10) Uani d . 1 . . C
  Cl1 0.4272(4) 0.2014(2) 0.9251(3) 0.2541(19) Uani d . 1 . . Cl
  Cl2 0.43900(17) 0.03918(17) 0.88973(15) 0.1532(8) Uani d . 1 . . Cl
  C37 0.4564(5) 0.1130(5) 0.9651(7) 0.147(3) Uani d . 1 . . C
  H2A -0.2129 0.2375 1.0593 0.050 Uiso calc R 1 . . H
  H4A 0.0593 0.2900 1.0300 0.048 Uiso calc R 1 . . H
  H8A -0.1292 0.4234 1.0021 0.134 Uiso calc R 1 . . H
  H8B -0.0112 0.4204 1.0285 0.134 Uiso calc R 1 . . H
  H8C -0.0670 0.4705 1.0853 0.134 Uiso calc R 1 . . H
  H9A -0.1637 0.3132 1.1884 0.148 Uiso calc R 1 . . H
  H9B -0.2239 0.3589 1.1034 0.148 Uiso calc R 1 . . H
  H9C -0.1574 0.4050 1.1854 0.148 Uiso calc R 1 . . H
  H10A 0.0231 0.3079 1.2265 0.109 Uiso calc R 1 . . H
  H10B 0.0261 0.3998 1.2219 0.109 Uiso calc R 1 . . H
  H10C 0.0818 0.3492 1.1655 0.109 Uiso calc R 1 . . H
  H12A 0.2372 0.2065 1.0792 0.048 Uiso calc R 1 . . H
  H14A 0.3518 0.0009 1.1788 0.048 Uiso calc R 1 . . H
  H18A 0.2604 0.1658 1.2887 0.115 Uiso calc R 1 . . H
  H18B 0.2645 0.2378 1.2268 0.115 Uiso calc R 1 . . H
  H18C 0.3444 0.2298 1.3194 0.115 Uiso calc R 1 . . H
  H19A 0.3968 0.0618 1.3138 0.148 Uiso calc R 1 . . H
  H19B 0.4786 0.1276 1.3432 0.148 Uiso calc R 1 . . H
  H19C 0.4826 0.0702 1.2653 0.148 Uiso calc R 1 . . H
  H20A 0.4032 0.2495 1.1529 0.119 Uiso calc R 1 . . H
  H20B 0.4861 0.1840 1.1671 0.119 Uiso calc R 1 . . H
  H20C 0.4827 0.2409 1.2456 0.119 Uiso calc R 1 . . H
  H21A 0.2157 0.0690 0.8323 0.064 Uiso calc R 1 . . H
  H21B 0.0997 0.0543 0.7927 0.064 Uiso calc R 1 . . H
  H23A 0.2643 -0.1091 0.8541 0.085 Uiso calc R 1 . . H
  H24A 0.2990 -0.2000 0.7551 0.108 Uiso calc R 1 . . H
  H25A 0.2439 -0.1796 0.6036 0.124 Uiso calc R 1 . . H
  H26A 0.1469 -0.0719 0.5479 0.113 Uiso calc R 1 . . H
  H29A -0.1000 0.1239 0.7818 0.049 Uiso calc R 1 . . H
  H29B -0.2011 0.0906 0.7960 0.049 Uiso calc R 1 . . H
  H31A -0.0380 -0.0571 0.8662 0.060 Uiso calc R 1 . . H
  H32A -0.0075 -0.1655 0.7880 0.077 Uiso calc R 1 . . H
  H33A -0.0641 -0.1698 0.6341 0.090 Uiso calc R 1 . . H
  H34A -0.1595 -0.0687 0.5581 0.080 Uiso calc R 1 . . H
  H37A 0.4167 0.1016 1.0067 0.176 Uiso calc R 1 . . H
  H37B 0.5266 0.1131 0.9988 0.176 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1 0.0417(5) 0.0436(5) 0.0388(5) 0.0044(4) 0.0077(4) 0.0045(4)
  S2 0.0348(5) 0.0340(4) 0.0608(6) 0.0011(4) 0.0025(4) -0.0065(4)
  O1 0.0474(13) 0.0297(11) 0.0344(12) 0.0031(10) 0.0003(10) -0.0043(9)
  O2 0.0446(13) 0.0471(13) 0.0355(13) -0.0055(11) 0.0051(10) -0.0089(10)
  N1 0.108(3) 0.092(3) 0.053(2) 0.023(3) 0.008(2) 0.004(2)
  N2 0.126(4) 0.142(5) 0.082(3) 0.026(4) 0.020(3) 0.028(3)
  C1 0.0378(18) 0.0289(16) 0.0399(18) 0.0003(13) -0.0010(14) -0.0016(13)
  C2 0.0436(19) 0.0368(18) 0.0422(19) 0.0012(15) 0.0056(15) -0.0068(15)
  C3 0.0436(19) 0.0342(17) 0.0411(19) 0.0025(15) 0.0018(15) -0.0065(14)
  C4 0.0405(18) 0.0331(17) 0.0401(19) -0.0045(14) -0.0021(15) -0.0012(14)
  C5 0.0360(17) 0.0355(17) 0.0322(17) 0.0064(13) 0.0008(13) 0.0036(13)
  C6 0.0398(18) 0.0281(15) 0.0320(17) 0.0031(14) 0.0000(13) -0.0020(13)
  C7 0.060(2) 0.0363(19) 0.055(2) -0.0032(17) 0.0056(18) -0.0156(16)
  C8 0.135(5) 0.043(2) 0.085(4) 0.005(3) 0.019(3) -0.011(2)
  C9 0.092(4) 0.084(3) 0.128(5) -0.012(3) 0.044(3) -0.067(3)
  C10 0.083(3) 0.061(3) 0.064(3) -0.004(2) 0.001(2) -0.024(2)
  C11 0.0337(16) 0.0393(17) 0.0363(18) -0.0007(13) 0.0098(13) 0.0006(14)
  C12 0.0395(18) 0.0356(17) 0.0408(19) -0.0047(14) 0.0044(15) -0.0058(14)
  C13 0.0399(18) 0.0380(18) 0.0422(19) -0.0015(15) 0.0050(15) -0.0045(15)
  C14 0.0356(17) 0.0410(18) 0.0397(19) -0.0021(14) 0.0016(14) -0.0029(15)
  C15 0.0299(16) 0.0363(17) 0.046(2) -0.0028(13) 0.0060(14) -0.0057(14)
  C16 0.0291(16) 0.0367(17) 0.0340(17) -0.0047(13) 0.0069(13) -0.0033(14)
  C17 0.057(2) 0.0428(19) 0.042(2) -0.0073(16) -0.0045(17) -0.0085(16)
  C18 0.079(3) 0.081(3) 0.067(3) -0.016(3) 0.015(2) -0.029(2)
  C19 0.117(4) 0.069(3) 0.069(3) 0.002(3) -0.045(3) -0.013(2)
  C20 0.067(3) 0.085(3) 0.079(3) -0.031(3) 0.006(2) -0.024(3)
  C21 0.060(2) 0.061(2) 0.038(2) -0.0021(19) 0.0117(17) -0.0040(17)
  C22 0.052(2) 0.062(2) 0.051(2) -0.0120(19) 0.0191(18) -0.0134(19)
  C23 0.076(3) 0.072(3) 0.066(3) 0.005(2) 0.022(2) -0.012(2)
  C24 0.102(4) 0.075(3) 0.104(5) 0.014(3) 0.045(3) -0.019(3)
  C25 0.135(5) 0.100(5) 0.093(5) -0.009(4) 0.062(4) -0.042(4)
  C26 0.121(5) 0.118(5) 0.057(3) -0.016(4) 0.046(3) -0.032(3)
  C27 0.071(3) 0.083(3) 0.052(3) -0.013(2) 0.029(2) -0.015(2)
  C28 0.085(3) 0.105(4) 0.045(3) 0.002(3) 0.019(2) 0.003(3)
  C29 0.0472(19) 0.0373(18) 0.0347(18) 0.0028(15) 0.0031(15) -0.0052(14)
  C30 0.0381(18) 0.0410(18) 0.042(2) -0.0053(15) 0.0097(14) -0.0066(15)
  C31 0.053(2) 0.0379(19) 0.055(2) 0.0032(16) 0.0072(17) -0.0056(16)
  C32 0.066(3) 0.046(2) 0.080(3) 0.0049(19) 0.017(2) -0.013(2)
  C33 0.086(3) 0.056(3) 0.087(4) 0.003(2) 0.031(3) -0.031(2)
  C34 0.078(3) 0.072(3) 0.053(2) -0.006(2) 0.025(2) -0.024(2)
  C35 0.049(2) 0.056(2) 0.038(2) -0.0046(17) 0.0136(16) -0.0108(17)
  C36 0.067(3) 0.067(3) 0.038(2) 0.003(2) 0.0072(19) -0.009(2)
  Cl1 0.368(5) 0.157(2) 0.304(4) 0.026(3) 0.206(4) 0.054(3)
  Cl2 0.1340(16) 0.199(2) 0.1280(16) 0.0160(15) 0.0375(12) 0.0098(15)
  C37 0.090(5) 0.161(8) 0.211(9) -0.016(5) 0.078(5) -0.012(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C11 . 1.794(3) Yes
  S1 C5 . 1.797(3) Yes
  S2 C15 3_557 1.775(3) Yes
  S2 C1 . 1.785(3) Yes
  O1 C6 . 1.386(4) Yes
  O1 C29 . 1.438(4) Yes
  O2 C16 . 1.365(4) Yes
  O2 C21 . 1.443(4) Yes
  N1 C36 . 1.141(5) Yes
  N2 C28 . 1.134(7) Yes
  C1 C6 . 1.388(5) No
  C1 C2 . 1.404(4) No
  C2 C3 . 1.393(5) No
  C2 H2A . 0.9300 No
  C3 C4 . 1.393(5) No
  C3 C7 . 1.538(5) Yes
  C4 C5 . 1.389(4) No
  C4 H4A . 0.9300 No
  C5 C6 . 1.408(4) No
  C7 C10 . 1.527(5) No
  C7 C9 . 1.545(6) No
  C7 C8 . 1.540(6) No
  C8 H8A . 0.9600 No
  C8 H8B . 0.9600 No
  C8 H8C . 0.9600 No
  C9 H9A . 0.9600 No
  C9 H9B . 0.9600 No
  C9 H9C . 0.9600 No
  C10 H10A . 0.9600 No
  C10 H10B . 0.9600 No
  C10 H10C . 0.9600 No
  C11 C12 . 1.401(4) No
  C11 C16 . 1.404(4) No
  C12 C13 . 1.392(5) No
  C12 H12A . 0.9300 No
  C13 C14 . 1.389(5) No
  C13 C17 . 1.545(5) Yes
  C14 C15 . 1.393(4) No
  C14 H14A . 0.9300 No
  C15 C16 . 1.417(4) No
  C15 S2 3_557 1.775(3) No
  C17 C18 . 1.514(6) No
  C17 C20 . 1.536(6) No
  C17 C19 . 1.545(6) No
  C18 H18A . 0.9600 No
  C18 H18B . 0.9600 No
  C18 H18C . 0.9600 No
  C19 H19A . 0.9600 No
  C19 H19B . 0.9600 No
  C19 H19C . 0.9600 No
  C20 H20A . 0.9600 No
  C20 H20B . 0.9600 No
  C20 H20C . 0.9600 No
  C21 C22 . 1.504(5) Yes
  C21 H21A . 0.9700 No
  C21 H21B . 0.9700 No
  C22 C23 . 1.377(6) No
  C22 C27 . 1.432(6) No
  C23 C24 . 1.398(7) No
  C23 H23A . 0.9300 No
  C24 C25 . 1.378(8) No
  C24 H24A . 0.9300 No
  C25 C26 . 1.370(9) No
  C25 H25A . 0.9300 No
  C26 C27 . 1.390(7) No
  C26 H26A . 0.9300 No
  C27 C28 . 1.436(8) No
  C29 C30 . 1.501(5) Yes
  C29 H29A . 0.9700 No
  C29 H29B . 0.9700 No
  C30 C31 . 1.383(5) No
  C30 C35 . 1.412(5) No
  C31 C32 . 1.389(5) No
  C31 H31A . 0.9300 No
  C32 C33 . 1.387(6) No
  C32 H32A . 0.9300 No
  C33 C34 . 1.362(7) No
  C33 H33A . 0.9300 No
  C34 C35 . 1.406(5) No
  C34 H34A . 0.9300 No
  C35 C36 . 1.447(6) No
  Cl1 C37 . 1.637(9) No
  Cl2 C37 . 1.691(9) No
  C37 H37A . 0.9700 No
  C37 H37B . 0.9700 No