#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/11/8101161.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_8101161
loop_
_publ_author_name
'Thuéry, Pierre'
'Nierlich, Martine'
'Abidi, Rym'
'Baklouti, Lassaad'
'Asfari, Zouhair'
'Vicens, Jacques'
_publ_section_title
;
Crystal structure of 5,11,17,23-tetra(tert-butyl)-25,27-di(phenylmethoxy)- 
26,28-di(diethylacetamido)calix[4]arene, C₇₀H₉₀N₂O₆
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_page_last               68
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C70 H90 N2 O6'
_chemical_formula_weight         1055.44
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4958(9)
_cell_length_b                   17.9197(10)
_cell_length_c                   22.2069(8)
_cell_measurement_temperature    123(2)
_cell_volume                     6166(3)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.137
_refine_diff_density_rms         0.053
_refine_ls_R_factor_obs          0.0620
_cod_database_code               8101161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.8278(2) 0.06020(14) 0.13306(11) 0.0321(6) Uani 1 d . .
O2 O 0.8489(2) 0.2125(2) 0.13498(12) 0.0420(7) Uani 1 d . .
O3 O 0.9701(2) -0.06975(13) 0.12291(10) 0.0271(6) Uani 1 d . .
O4 O 0.8989(2) -0.01147(13) -0.00713(10) 0.0272(6) Uani 1 d . .
O5 O 1.0721(2) -0.0283(2) -0.03682(14) 0.0482(8) Uani 1 d . .
O6 O 0.7864(2) 0.13079(13) -0.00127(11) 0.0291(6) Uani 1 d . .
N1 N 0.9708(2) 0.2084(2) 0.18958(15) 0.0383(8) Uani 1 d . .
N2 N 1.0951(2) 0.0952(2) -0.04096(15) 0.0357(8) Uani 1 d . .
C1 C 0.9002(3) 0.0908(2) 0.1637(2) 0.0347(9) Uani 1 d . .
H1A H 0.9526(3) 0.0705(2) 0.1464(2) 0.042 Uiso 1 calc R .
H1B H 0.8981(3) 0.0757(2) 0.2056(2) 0.042 Uiso 1 calc R .
C2 C 0.9037(3) 0.1754(2) 0.1604(2) 0.0315(9) Uani 1 d . .
C3 C 0.9712(3) 0.2900(2) 0.1959(2) 0.0475(11) Uani 1 d . .
H3A H 0.9998(3) 0.3029(2) 0.2334(2) 0.057 Uiso 1 calc R .
H3B H 0.9120(3) 0.3074(2) 0.1986(2) 0.057 Uiso 1 calc R .
C4 C 1.0148(4) 0.3299(3) 0.1456(3) 0.073(2) Uani 1 d . .
H4A H 1.0209(24) 0.3817(5) 0.1558(8) 0.110 Uiso 1 calc R .
H4B H 0.9808(14) 0.3252(19) 0.1097(5) 0.110 Uiso 1 calc R .
H4C H 1.0708(11) 0.3084(15) 0.1390(12) 0.110 Uiso 1 calc R .
C5 C 1.0411(3) 0.1676(3) 0.2197(2) 0.0460(11) Uani 1 d . .
H5A H 1.0951(3) 0.1932(3) 0.2120(2) 0.055 Uiso 1 calc R .
H5B H 1.0453(3) 0.1181(3) 0.2024(2) 0.055 Uiso 1 calc R .
C6 C 1.0284(4) 0.1607(3) 0.2869(2) 0.068(2) Uani 1 d . .
H6A H 1.0751(14) 0.1324(19) 0.3039(3) 0.101 Uiso 1 calc R .
H6B H 0.9748(13) 0.1358(20) 0.2949(2) 0.101 Uiso 1 calc R .
H6C H 1.0274(26) 0.2096(3) 0.3047(3) 0.101 Uiso 1 calc R .
C7 C 1.0489(3) -0.1055(2) 0.1412(2) 0.0377(10) Uani 1 d . .
H7A H 1.0723(3) -0.1341(2) 0.1079(2) 0.045 Uiso 1 calc R .
H7B H 1.0373(3) -0.1396(2) 0.1742(2) 0.045 Uiso 1 calc R .
C8 C 1.1128(2) -0.0479(2) 0.1607(2) 0.0308(9) Uani 1 d . .
C9 C 1.1568(3) -0.0059(3) 0.1189(2) 0.0447(11) Uani 1 d . .
H9 H 1.1451(3) -0.0115(3) 0.0781(2) 0.054 Uiso 1 calc R .
C10 C 1.2188(3) 0.0451(3) 0.1380(2) 0.0533(12) Uani 1 d . .
H10 H 1.2495(3) 0.0729(3) 0.1099(2) 0.064 Uiso 1 calc R .
C11 C 1.2346(3) 0.0543(3) 0.1985(2) 0.0528(12) Uani 1 d . .
H11 H 1.2755(3) 0.0890(3) 0.2111(2) 0.063 Uiso 1 calc R .
C12 C 1.1911(3) 0.0133(2) 0.2401(2) 0.0465(12) Uani 1 d . .
H12 H 1.2028(3) 0.0192(2) 0.2809(2) 0.056 Uiso 1 calc R .
C13 C 1.1293(3) -0.0375(2) 0.2214(2) 0.0381(10) Uani 1 d . .
H13 H 1.0986(3) -0.0649(2) 0.2498(2) 0.046 Uiso 1 calc R .
C14 C 0.9481(2) 0.0506(2) -0.0243(2) 0.0325(9) Uani 1 d . .
H14A H 0.9425(2) 0.0887(2) 0.0064(2) 0.039 Uiso 1 calc R .
H14B H 0.9243(2) 0.0706(2) -0.0614(2) 0.039 Uiso 1 calc R .
C15 C 1.0433(3) 0.0346(2) -0.0340(2) 0.0317(9) Uani 1 d . .
C16 C 1.1890(3) 0.0850(3) -0.0495(2) 0.0451(11) Uani 1 d . .
H16A H 1.2047(3) 0.0346(3) -0.0377(2) 0.054 Uiso 1 calc R .
H16B H 1.2197(3) 0.1193(3) -0.0234(2) 0.054 Uiso 1 calc R .
C17 C 1.2170(3) 0.0981(3) -0.1139(2) 0.0596(13) Uani 1 d . .
H17A H 1.2785(4) 0.0930(19) -0.1168(4) 0.089 Uiso 1 calc R .
H17B H 1.2004(20) 0.1474(8) -0.1261(6) 0.089 Uiso 1 calc R .
H17C H 1.1898(18) 0.0621(13) -0.1397(3) 0.089 Uiso 1 calc R .
C18 C 1.0647(3) 0.1724(2) -0.0369(2) 0.0451(11) Uani 1 d . .
H18A H 1.0073(3) 0.1753(2) -0.0541(2) 0.054 Uiso 1 calc R .
H18B H 1.1023(3) 0.2039(2) -0.0610(2) 0.054 Uiso 1 calc R .
C19 C 1.0619(4) 0.2025(3) 0.0262(2) 0.067(2) Uani 1 d . .
H19A H 1.0141(15) 0.1807(17) 0.0474(6) 0.100 Uiso 1 calc R .
H19B H 1.0552(24) 0.2557(4) 0.0250(2) 0.100 Uiso 1 calc R .
H19C H 1.1147(11) 0.1902(18) 0.0466(6) 0.100 Uiso 1 calc R .
C20 C 0.7715(3) 0.2103(2) -0.0030(2) 0.0351(9) Uani 1 d . .
H20A H 0.7993(3) 0.2339(2) 0.0311(2) 0.042 Uiso 1 calc R .
H20B H 0.7101(3) 0.2203(2) -0.0007(2) 0.042 Uiso 1 calc R .
C21 C 0.8071(3) 0.2417(2) -0.0604(2) 0.0328(9) Uani 1 d . .
C22 C 0.8772(3) 0.2894(2) -0.0600(2) 0.0505(12) Uani 1 d . .
H22 H 0.9007(3) 0.3046(2) -0.0235(2) 0.061 Uiso 1 calc R .
C23 C 0.9129(4) 0.3151(3) -0.1137(3) 0.074(2) Uani 1 d . .
H23 H 0.9603(4) 0.3469(3) -0.1129(3) 0.089 Uiso 1 calc R .
C24 C 0.8786(5) 0.2937(3) -0.1672(3) 0.075(2) Uani 1 d . .
H24 H 0.9034(5) 0.3100(3) -0.2030(3) 0.091 Uiso 1 calc R .
C25 C 0.8068(4) 0.2477(3) -0.1687(2) 0.0585(14) Uani 1 d . .
H25 H 0.7825(4) 0.2339(3) -0.2053(2) 0.070 Uiso 1 calc R .
C26 C 0.7718(3) 0.2226(2) -0.1155(2) 0.0436(11) Uani 1 d . .
H26 H 0.7233(3) 0.1921(2) -0.1166(2) 0.052 Uiso 1 calc R .
C27 C 0.7561(2) 0.0400(2) 0.1671(2) 0.0290(9) Uani 1 d . .
C28 C 0.7596(2) -0.0192(2) 0.20817(15) 0.0269(9) Uani 1 d . .
C29 C 0.6842(2) -0.0385(2) 0.23885(15) 0.0279(9) Uani 1 d . .
H29 H 0.6864(2) -0.0772(2) 0.26667(15) 0.034 Uiso 1 calc R .
C30 C 0.6059(3) -0.0024(2) 0.22970(15) 0.0278(9) Uani 1 d . .
C31 C 0.6054(3) 0.0545(2) 0.1873(2) 0.0294(9) Uani 1 d . .
H31 H 0.5538(3) 0.0796(2) 0.1803(2) 0.035 Uiso 1 calc R .
C32 C 0.6780(2) 0.0760(2) 0.15457(15) 0.0271(9) Uani 1 d . .
C33 C 0.5212(2) -0.0241(2) 0.2613(2) 0.0289(9) Uani 1 d . .
C34 C 0.5325(3) -0.0924(2) 0.3017(2) 0.0411(10) Uani 1 d . .
H34A H 0.5741(14) -0.0816(6) 0.3325(8) 0.062 Uiso 1 calc R .
H34B H 0.5522(18) -0.1338(5) 0.2779(3) 0.062 Uiso 1 calc R .
H34C H 0.4782(5) -0.1048(10) 0.3200(10) 0.062 Uiso 1 calc R .
C35 C 0.4882(3) 0.0409(3) 0.2990(2) 0.0418(11) Uani 1 d . .
H35A H 0.5314(8) 0.0549(10) 0.3278(9) 0.063 Uiso 1 calc R .
H35B H 0.4365(10) 0.0262(6) 0.3197(10) 0.063 Uiso 1 calc R .
H35C H 0.4759(17) 0.0826(6) 0.2732(2) 0.063 Uiso 1 calc R .
C36 C 0.4534(3) -0.0443(2) 0.2131(2) 0.0400(10) Uani 1 d . .
H36A H 0.4442(13) -0.0022(6) 0.1871(8) 0.060 Uiso 1 calc R .
H36B H 0.4001(6) -0.0574(15) 0.2324(2) 0.060 Uiso 1 calc R .
H36C H 0.4737(8) -0.0858(10) 0.1897(8) 0.060 Uiso 1 calc R .
C37 C 0.8381(3) -0.0700(2) 0.21413(15) 0.0283(9) Uani 1 d . .
H37A H 0.8905(3) -0.0403(2) 0.21417(15) 0.034 Uiso 1 calc R .
H37B H 0.8353(3) -0.0973(2) 0.25181(15) 0.034 Uiso 1 calc R .
C38 C 0.8396(2) -0.1241(2) 0.16191(15) 0.0264(8) Uani 1 d . .
C39 C 0.9025(2) -0.1202(2) 0.1162(2) 0.0263(8) Uani 1 d . .
C40 C 0.8966(2) -0.1652(2) 0.0647(2) 0.0256(8) Uani 1 d . .
C41 C 0.8295(2) -0.2162(2) 0.0619(2) 0.0270(8) Uani 1 d . .
H41 H 0.8256(2) -0.2465(2) 0.0279(2) 0.032 Uiso 1 calc R .
C42 C 0.7679(2) -0.2249(2) 0.1065(2) 0.0280(8) Uani 1 d . .
C43 C 0.7745(2) -0.1767(2) 0.15602(15) 0.0277(8) Uani 1 d . .
H43 H 0.7334(2) -0.1803(2) 0.18636(15) 0.033 Uiso 1 calc R .
C44 C 0.6969(3) -0.2846(2) 0.1031(2) 0.0330(9) Uani 1 d . .
C45 C 0.6104(3) -0.2546(3) 0.1252(3) 0.0617(14) Uani 1 d . .
H45A H 0.5666(5) -0.2918(8) 0.1194(14) 0.093 Uiso 1 calc R .
H45B H 0.5956(11) -0.2105(11) 0.1029(11) 0.093 Uiso 1 calc R .
H45C H 0.6146(7) -0.2425(18) 0.1672(4) 0.093 Uiso 1 calc R .
C46 C 0.7231(3) -0.3497(3) 0.1426(2) 0.0546(13) Uani 1 d . .
H46A H 0.6804(11) -0.3883(8) 0.1397(12) 0.082 Uiso 1 calc R .
H46B H 0.7276(21) -0.3332(5) 0.1836(3) 0.082 Uiso 1 calc R .
H46C H 0.7778(11) -0.3687(12) 0.1294(9) 0.082 Uiso 1 calc R .
C47 C 0.6846(3) -0.3133(3) 0.0386(2) 0.0545(13) Uani 1 d . .
H47A H 0.6382(15) -0.3487(15) 0.0378(3) 0.082 Uiso 1 calc R .
H47B H 0.7368(8) -0.3369(17) 0.0252(6) 0.082 Uiso 1 calc R .
H47C H 0.6711(21) -0.2722(4) 0.0125(3) 0.082 Uiso 1 calc R .
C48 C 0.9564(2) -0.1558(2) 0.01169(15) 0.0269(8) Uani 1 d . .
H48A H 0.9878(2) -0.2019(2) 0.00493(15) 0.032 Uiso 1 calc R .
H48B H 0.9979(2) -0.1168(2) 0.02023(15) 0.032 Uiso 1 calc R .
C49 C 0.9057(2) -0.1360(2) -0.04410(14) 0.0239(8) Uani 1 d . .
C50 C 0.8752(2) -0.0632(2) -0.05162(15) 0.0273(8) Uani 1 d . .
C51 C 0.8159(2) -0.0455(2) -0.0970(2) 0.0279(9) Uani 1 d . .
C52 C 0.7941(2) -0.1017(2) -0.1378(2) 0.0295(9) Uani 1 d . .
H52 H 0.7559(2) -0.0905(2) -0.1689(2) 0.035 Uiso 1 calc R .
C53 C 0.8267(2) -0.1735(2) -0.1341(2) 0.0287(9) Uani 1 d . .
C54 C 0.8818(2) -0.1891(2) -0.08615(15) 0.0288(9) Uani 1 d . .
H54 H 0.9034(2) -0.2373(2) -0.08225(15) 0.035 Uiso 1 calc R .
C55 C 0.8050(3) -0.2346(2) -0.1803(2) 0.0341(9) Uani 1 d . .
C56 C 0.7278(4) -0.2129(3) -0.2200(2) 0.067(2) Uani 1 d . .
H56A H 0.7421(9) -0.1693(12) -0.2431(12) 0.100 Uiso 1 calc R .
H56B H 0.6788(7) -0.2024(20) -0.1950(3) 0.100 Uiso 1 calc R .
H56C H 0.7143(16) -0.2533(8) -0.2468(12) 0.100 Uiso 1 calc R .
C57 C 0.8833(3) -0.2456(3) -0.2219(2) 0.0518(12) Uani 1 d . .
H57A H 0.8974(13) -0.1990(5) -0.2410(11) 0.078 Uiso 1 calc R .
H57B H 0.8696(8) -0.2820(13) -0.2522(9) 0.078 Uiso 1 calc R .
H57C H 0.9317(7) -0.2625(17) -0.1987(3) 0.078 Uiso 1 calc R .
C58 C 0.7852(3) -0.3080(2) -0.1491(2) 0.0478(12) Uani 1 d . .
H58A H 0.8357(6) -0.3252(8) -0.1282(11) 0.072 Uiso 1 calc R .
H58B H 0.7684(19) -0.3445(5) -0.1786(2) 0.072 Uiso 1 calc R .
H58C H 0.7391(13) -0.3009(5) -0.1209(10) 0.072 Uiso 1 calc R .
C59 C 0.7703(2) 0.0293(2) -0.10036(15) 0.0275(8) Uani 1 d . .
H59A H 0.7433(2) 0.0344(2) -0.13954(15) 0.033 Uiso 1 calc R .
H59B H 0.8124(2) 0.0690(2) -0.09618(15) 0.033 Uiso 1 calc R .
C60 C 0.7016(2) 0.0375(2) -0.05126(15) 0.0271(8) Uani 1 d . .
C61 C 0.7129(2) 0.0861(2) -0.0027(2) 0.0269(8) Uani 1 d . .
C62 C 0.6533(2) 0.0868(2) 0.04452(15) 0.0275(8) Uani 1 d . .
C63 C 0.5796(3) 0.0439(2) 0.0389(2) 0.0342(9) Uani 1 d . .
H63 H 0.5389(3) 0.0455(2) 0.0696(2) 0.041 Uiso 1 calc R .
C64 C 0.5632(3) -0.0015(2) -0.0106(2) 0.0361(10) Uani 1 d . .
C65 C 0.6273(3) -0.0045(2) -0.0547(2) 0.0310(9) Uani 1 d . .
H65 H 0.6195(3) -0.0360(2) -0.0876(2) 0.037 Uiso 1 calc R .
C66 C 0.4797(3) -0.0455(3) -0.0179(2) 0.0402(10) Uani 1 d . .
C67 C 0.4219(6) -0.0432(5) 0.0357(3) 0.116(3) Uani 1 d U .
H67A H 0.3796(26) -0.0822(23) 0.0326(14) 0.174 Uiso 1 calc R .
H67B H 0.3935(31) 0.0043(14) 0.0375(16) 0.174 Uiso 1 calc R .
H67C H 0.4555(8) -0.0504(35) 0.0716(4) 0.174 Uiso 1 calc R .
C68 C 0.4986(4) -0.1272(4) -0.0332(4) 0.103(2) Uani 1 d . .
H68A H 0.4460(7) -0.1517(8) -0.0446(23) 0.154 Uiso 1 calc R .
H68B H 0.5226(32) -0.1516(9) 0.0015(9) 0.154 Uiso 1 calc R .
H68C H 0.5390(27) -0.1295(4) -0.0659(17) 0.154 Uiso 1 calc R .
C69 C 0.4297(4) -0.0145(4) -0.0714(3) 0.094(2) Uani 1 d . .
H69A H 0.3772(17) -0.0423(19) -0.0764(15) 0.141 Uiso 1 calc R .
H69B H 0.4641(14) -0.0189(26) -0.1072(5) 0.141 Uiso 1 calc R .
H69C H 0.4163(29) 0.0370(9) -0.0643(11) 0.141 Uiso 1 calc R .
C70 C 0.6702(3) 0.1299(2) 0.1024(2) 0.0302(9) Uani 1 d . .
H70A H 0.7230(3) 0.1585(2) 0.0985(2) 0.036 Uiso 1 calc R .
H70B H 0.6231(3) 0.1644(2) 0.1098(2) 0.036 Uiso 1 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 C27 1.392(4) . ?
O1 C1 1.422(5) . ?
O2 C2 1.217(5) . ?
O3 C39 1.392(4) . ?
O3 C7 1.437(5) . ?
O4 C14 1.401(4) . ?
O4 C50 1.404(4) . ?
O5 C15 1.215(5) . ?
O6 C61 1.392(4) . ?
O6 C20 1.444(4) . ?
N1 C2 1.360(5) . ?
N1 C3 1.470(5) . ?
N1 C5 1.472(6) . ?
N2 C15 1.359(5) . ?
N2 C18 1.465(5) . ?
N2 C16 1.479(5) . ?
C1 C2 1.518(6) . ?
C3 C4 1.487(7) . ?
C5 C6 1.511(6) . ?
C7 C8 1.496(6) . ?
C8 C9 1.376(6) . ?
C8 C13 1.383(5) . ?
C9 C10 1.393(6) . ?
C10 C11 1.375(7) . ?
C11 C12 1.360(7) . ?
C12 C13 1.385(6) . ?
C14 C15 1.518(6) . ?
C16 C17 1.513(6) . ?
C18 C19 1.504(6) . ?
C20 C21 1.498(5) . ?
C21 C22 1.383(6) . ?
C21 C26 1.382(6) . ?
C22 C23 1.393(7) . ?
C23 C24 1.356(9) . ?
C24 C25 1.385(8) . ?
C25 C26 1.376(6) . ?
C27 C32 1.399(5) . ?
C27 C28 1.400(5) . ?
C28 C29 1.397(5) . ?
C28 C37 1.525(5) . ?
C29 C30 1.389(5) . ?
C30 C31 1.389(5) . ?
C30 C33 1.538(5) . ?
C31 C32 1.394(5) . ?
C32 C70 1.513(5) . ?
C33 C35 1.522(6) . ?
C33 C34 1.528(5) . ?
C33 C36 1.542(5) . ?
C37 C38 1.512(5) . ?
C38 C43 1.388(5) . ?
C38 C39 1.409(5) . ?
C39 C40 1.401(5) . ?
C40 C41 1.386(5) . ?
C40 C48 1.508(5) . ?
C41 C42 1.385(5) . ?
C42 C43 1.402(5) . ?
C42 C44 1.535(5) . ?
C44 C46 1.514(6) . ?
C44 C45 1.526(6) . ?
C44 C47 1.533(6) . ?
C48 C49 1.509(5) . ?
C49 C54 1.385(5) . ?
C49 C50 1.397(5) . ?
C50 C51 1.399(5) . ?
C51 C52 1.397(5) . ?
C51 C59 1.518(5) . ?
C52 C53 1.383(5) . ?
C53 C54 1.393(5) . ?
C53 C55 1.540(5) . ?
C55 C58 1.518(5) . ?
C55 C56 1.536(6) . ?
C55 C57 1.538(6) . ?
C59 C60 1.531(5) . ?
C60 C65 1.378(5) . ?
C60 C61 1.396(5) . ?
C61 C62 1.398(5) . ?
C62 C63 1.384(5) . ?
C62 C70 1.522(5) . ?
C63 C64 1.391(5) . ?
C64 C65 1.395(5) . ?
C64 C66 1.524(6) . ?
C66 C67 1.490(8) . ?
C66 C69 1.522(7) . ?
C66 C68 1.531(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122263
