#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006026.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_2006026
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  53
_journal_year 1997
_journal_page_first 	469
_journal_page_last 	472
_publ_section_title
;
Intra- and Intermolecular Hydrogen Bonding in a Tetrahydroxycalix[4]arene
;
_chemical_formula_moiety 	'C45 H49 N O6, 0.5C H Cl3 '
_chemical_formula_sum            'C45.5 H49.5 Cl1.5 N O6'
_[local]_cod_chemical_formula_sum_orig 'C45.50 H49.50 Cl1.50 N O6'
_chemical_formula_weight 	759.54
_symmetry_cell_setting 	triclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_symmetry_space_group_name_H-M 	'P -1'
_cell_length_a 	10.3121(12)
_cell_length_b 	13.9765(12)
_cell_length_c 	14.973(2)
_cell_angle_alpha 	101.622(8)
_cell_angle_beta 	104.206(10)
_cell_angle_gamma 	99.248(8)
_cell_volume 	1998.3(4)
_cell_formula_units_Z 	2
_exptl_crystal_density_diffrn 	1.262
_cell_measurement_temperature 	294(1)
_refine_ls_R_factor_obs 	0.0536
_refine_ls_wR_factor_obs 	0.1323
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1 1 0.5666(3) 0.3674(2) 0.2110(2) 0.0565(9)
 O2 1 0.6061(4) 0.5184(2) 0.1327(2) 0.0616(10)
 O3 1 0.2814(3) 0.4573(2) 0.0177(2) 0.0569(9)
 O4 1 0.2964(3) 0.3248(2) 0.1268(2) 0.0589(9)
 O51 1 0.6135(7) 1.0066(4) -0.1240(3) 0.127(2)
 O52 1 0.3960(7) 0.9657(4) -0.1865(4) 0.146(3)
 N51 1 0.4991(9) 0.9590(4) -0.1323(4) 0.091(2)
 C11 1 0.5831(5) 0.3875(3) 0.3087(3) 0.0500(13)
 C12 1 0.4987(5) 0.3268(3) 0.3449(3) 0.0459(12)
 C13 1 0.5243(5) 0.3494(4) 0.4431(3) 0.0555(14)
 C14 1 0.6285(5) 0.4274(4) 0.5046(3) 0.0534(13)
 C15 1 0.7086(5) 0.4858(4) 0.4648(4) 0.0562(13)
 C16 1 0.6879(5) 0.4676(3) 0.3661(3) 0.0484(13)
 C17 1 0.7755(5) 0.5347(3) 0.3257(3) 0.0558(14)
 C18 1 0.6508(6) 0.4484(4) 0.6116(3) 0.077(2)
 C21 1 0.6307(5) 0.6067(3) 0.2026(3) 0.0423(12)
 C22 1 0.7124(5) 0.6180(3) 0.2939(3) 0.0453(12)
 C23 1 0.7417(5) 0.7116(4) 0.3580(3) 0.0499(13)
 C24 1 0.6936(5) 0.7941(3) 0.3349(3) 0.0430(12)
 C25 1 0.6060(5) 0.7753(3) 0.2430(3) 0.0453(12)
 C26 1 0.5714(4) 0.6836(3) 0.1770(3) 0.0407(12)
 C27 1 0.4588(4) 0.6618(3) 0.0826(3) 0.0393(11)
 C28 1 0.7321(5) 0.8972(3) 0.4009(3) 0.0492(13)
 C29 1 0.8285(5) 0.9019(4) 0.4970(3) 0.073(2)
 C210 1 0.8061(6) 0.9712(4) 0.3571(4) 0.084(2)
 C211 1 0.6021(6) 0.9300(4) 0.4159(4) 0.093(2)
 C31 1 0.2465(5) 0.5356(3) 0.0741(3) 0.0422(12)
 C32 1 0.3208(4) 0.6332(3) 0.1014(3) 0.0397(11)
 C33 1 0.2729(5) 0.7060(3) 0.1558(3) 0.0463(12)
 C34 1 0.1579(5) 0.6846(3) 0.1865(3) 0.0415(12)
 C35 1 0.0902(5) 0.5840(3) 0.1597(3) 0.0462(12)
 C36 1 0.1312(5) 0.5095(3) 0.1050(3) 0.0432(12)
 C37 1 0.0495(5) 0.4014(3) 0.0813(3) 0.0547(13)
 C38 1 0.1032(5) 0.7634(3) 0.2438(3) 0.0516(13)
 C39 1 0.1884(5) 0.8694(3) 0.2604(4) 0.076(2)
 C310 1 -0.0459(5) 0.7591(4) 0.1890(4) 0.071(2)
 C311 1 0.1089(6) 0.7428(4) 0.3417(4) 0.083(2)
 C41 1 0.2076(5) 0.3180(3) 0.1820(3) 0.0477(13)
 C42 1 0.0872(5) 0.3519(3) 0.1631(3) 0.0435(12)
 C43 1 0.0014(5) 0.3392(3) 0.2195(4) 0.0571(14)
 C44 1 0.0345(6) 0.2957(4) 0.2954(4) 0.0635(15)
 C45 1 0.1567(6) 0.2635(4) 0.3126(4) 0.0623(15)
 C46 1 0.2470(5) 0.2739(3) 0.2582(3) 0.0486(13)
 C47 1 0.3828(5) 0.2397(3) 0.2793(3) 0.0506(13)
 C48 1 -0.0619(6) 0.2831(5) 0.3571(4) 0.093(2)
 C51 1 0.4680(5) 0.7461(3) 0.0310(3) 0.0439(12)
 C52 1 0.5945(5) 0.7997(4) 0.0334(3) 0.0571(14)
 C53 1 0.6047(7) 0.8702(4) -0.0184(4) 0.070(2)
 C54 1 0.4875(8) 0.8844(4) -0.0749(4) 0.066(2)
 C55 1 0.3620(6) 0.8331(4) -0.0791(4) 0.067(2)
 C56 1 0.3526(5) 0.7648(3) -0.0265(3) 0.0584(14)
 C61 1 0.3756(6) 0.1468(3) 0.3181(4) 0.071(2)
 C1 0.50 -0.0248(9) -0.0224(3) -0.0628(4) 0.123(6)
 Cl1 0.50 0.0333(14) -0.1059(6) 0.0040(6) 0.285(7)
 Cl2 0.50 0.0655(4) -0.0164(3) -0.1485(3) 0.1215(13)
 Cl3 0.50 0.0007(7) 0.0969(3) 0.0147(4) 0.122(2)
 H1 1 0.4847 0.3502 0.1822 0.085
 H2 1 0.6081 0.4712 0.1575 0.092
 H3 1 0.3513 0.4787 0.0045 0.085
 H4 1 0.2752 0.3615 0.0919 0.059
 H13 1 0.4691 0.3104 0.4689 0.067
 H15 1 0.7785 0.5388 0.5049 0.067
 H17A 1 0.7936 0.4937 0.2716 0.067
 H17B 1 0.8628 0.5646 0.3735 0.067
 H18A 1 0.6013 0.4977 0.6307 0.116
 H18B 1 0.7469 0.4731 0.6438 0.116
 H18C 1 0.6183 0.3878 0.6278 0.116
 H23 1 0.7963 0.7196 0.4197 0.060
 H25 1 0.5687 0.8273 0.2251 0.054
 H27 1 0.4708 0.6023 0.0408 0.047
 H29A 1 0.8502 0.9688 0.5367 0.110
 H29B 1 0.9112 0.8834 0.4884 0.110
 H29C 1 0.7850 0.8564 0.5266 0.110
 H21A 1 0.8306 1.0370 0.3991 0.126
 H21B 1 0.7465 0.9718 0.2969 0.126
 H21C 1 0.8875 0.9510 0.3476 0.126
 H21D 1 0.6271 0.9958 0.4581 0.140
 H21E 1 0.5553 0.8838 0.4433 0.140
 H21F 1 0.5427 0.9309 0.3558 0.140
 H33 1 0.3211 0.7723 0.1722 0.056
 H35 1 0.0134 0.5663 0.1799 0.055
 H37A 1 -0.0477 0.4009 0.0660 0.066
 H37B 1 0.0664 0.3626 0.0255 0.066
 H39A 1 0.1512 0.9170 0.2966 0.114
 H39B 1 0.1857 0.8843 0.2001 0.114
 H39C 1 0.2817 0.8734 0.2948 0.114
 H31A 1 -0.0810 0.8086 0.2247 0.106
 H31B 1 -0.1012 0.6938 0.1799 0.106
 H31C 1 -0.0485 0.7723 0.1282 0.106
 H31D 1 0.0744 0.7925 0.3777 0.125
 H31E 1 0.2021 0.7454 0.3753 0.125
 H31F 1 0.0537 0.6776 0.3331 0.125
 H43 1 -0.0807 0.3603 0.2064 0.068
 H45 1 0.1791 0.2336 0.3628 0.075
 H47 1 0.4043 0.2220 0.2187 0.061
 H48A 1 -0.1463 0.2371 0.3194 0.139
 H48B 1 -0.0806 0.3468 0.3814 0.139
 H48C 1 -0.0196 0.2576 0.4091 0.139
 H52 1 0.6739 0.7879 0.0706 0.068
 H53 1 0.6900 0.9073 -0.0150 0.084
 H55 1 0.2832 0.8445 -0.1174 0.080
 H56 1 0.2664 0.7297 -0.0293 0.070
 H61A 1 0.3020 0.0941 0.2752 0.106
 H61B 1 0.3596 0.1623 0.3794 0.106
 H61C 1 0.4607 0.1256 0.3242 0.106
 H10 0.50 -0.1230 -0.0475 -0.0955 0.148
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 O1 C11 . 1.394(5)
 O2 C21 . 1.390(5)
 O3 C31 . 1.395(5)
 O4 C41 . 1.381(5)
 O51 N51 . 1.222(7)
 O52 N51 . 1.199(7)
 N51 C54 . 1.487(7)
 C11 C16 . 1.389(6)
 C11 C12 . 1.397(6)
 C12 C13 . 1.388(6)
 C12 C47 . 1.532(6)
 C13 C14 . 1.387(6)
 C14 C15 . 1.387(6)
 C14 C18 . 1.521(6)
 C15 C16 . 1.404(6)
 C16 C17 . 1.511(6)
 C17 C22 . 1.523(6)
 C21 C22 . 1.382(6)
 C21 C26 . 1.392(6)
 C22 C23 . 1.396(6)
 C23 C24 . 1.398(6)
 C24 C25 . 1.395(6)
 C24 C28 . 1.504(6)
 C25 C26 . 1.384(6)
 C26 C27 . 1.532(6)
 C27 C32 . 1.524(5)
 C27 C51 . 1.536(5)
 C28 C29 . 1.517(6)
 C28 C210 . 1.532(6)
 C28 C211 . 1.537(6)
 C31 C32 . 1.379(6)
 C31 C36 . 1.400(6)
 C32 C33 . 1.403(6)
 C33 C34 . 1.384(5)
 C34 C35 . 1.394(6)
 C34 C38 . 1.524(6)
 C35 C36 . 1.379(6)
 C36 C37 . 1.533(6)
 C37 C42 . 1.523(6)
 C38 C39 . 1.535(6)
 C38 C311 . 1.538(6)
 C38 C310 . 1.541(6)
 C41 C42 . 1.385(6)
 C41 C46 . 1.408(6)
 C42 C43 . 1.381(6)
 C43 C44 . 1.391(6)
 C44 C45 . 1.388(6)
 C44 C48 . 1.526(7)
 C45 C46 . 1.388(6)
 C46 C47 . 1.533(6)
 C47 C61 . 1.524(6)
 C51 C56 . 1.383(6)
 C51 C52 . 1.385(6)
 C52 C53 . 1.378(6)
 C53 C54 . 1.364(7)
 C54 C55 . 1.355(7)
 C55 C56 . 1.361(6)
 C1 Cl2 . 1.768
 C1 Cl1 . 1.768
 C1 Cl3 . 1.768
 O2 O3 . 3.250(5)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 O1 0.065(2) 0.012(2) 0.025(2) 0.056(2) 0.015(2) 0.053(2)
 O2 0.088(3) 0.023(2) 0.032(2) 0.047(2) 0.015(2) 0.059(2)
 O3 0.074(3) 0.012(2) 0.026(2) 0.045(2) 0.007(2) 0.053(2)
 O4 0.073(3) 0.023(2) 0.023(2) 0.062(2) 0.027(2) 0.053(2)
 O51 0.216(6) 0.003(4) 0.086(4) 0.080(3) 0.038(3) 0.104(4)
 O52 0.200(7) 0.079(5) 0.054(4) 0.153(5) 0.107(4) 0.135(5)
 N51 0.169(7) 0.036(4) 0.065(5) 0.062(4) 0.028(3) 0.069(4)
 C11 0.066(4) 0.020(3) 0.029(3) 0.047(3) 0.021(3) 0.051(3)
 C12 0.061(4) 0.022(3) 0.017(3) 0.039(3) 0.010(2) 0.043(3)
 C13 0.069(4) 0.017(3) 0.024(3) 0.050(3) 0.024(3) 0.057(4)
 C14 0.067(4) 0.029(3) 0.022(3) 0.057(3) 0.020(3) 0.048(3)
 C15 0.059(4) 0.013(3) 0.011(3) 0.050(3) 0.015(3) 0.058(4)
 C16 0.051(3) 0.021(3) 0.024(3) 0.049(3) 0.026(3) 0.059(4)
 C17 0.046(3) 0.012(3) 0.015(3) 0.053(3) 0.024(3) 0.072(4)
 C18 0.104(5) 0.034(3) 0.024(3) 0.074(4) 0.021(3) 0.061(4)
 C21 0.045(3) 0.007(2) 0.023(3) 0.037(3) 0.009(2) 0.049(3)
 C22 0.044(3) 0.011(3) 0.019(3) 0.050(3) 0.019(3) 0.049(3)
 C23 0.040(3) 0.000(3) 0.006(2) 0.061(3) 0.020(3) 0.044(3)
 C24 0.046(3) 0.009(2) 0.012(3) 0.043(3) 0.014(2) 0.041(3)
 C25 0.048(3) 0.011(2) 0.018(3) 0.042(3) 0.010(2) 0.048(3)
 C26 0.039(3) 0.010(2) 0.014(2) 0.050(3) 0.018(2) 0.039(3)
 C27 0.046(3) 0.007(2) 0.014(3) 0.031(2) 0.008(2) 0.041(3)
 C28 0.058(4) 0.010(3) 0.000(3) 0.044(3) 0.003(2) 0.035(3)
 C29 0.087(4) 0.012(3) 0.008(3) 0.067(4) 0.003(3) 0.051(3)
 C210 0.101(5) -0.005(3) 0.011(4) 0.055(3) 0.019(3) 0.081(4)
 C211 0.081(5) 0.044(4) 0.023(4) 0.088(4) -0.008(4) 0.104(5)
 C31 0.040(3) 0.003(2) 0.011(2) 0.047(3) 0.017(2) 0.040(3)
 C32 0.041(3) 0.004(2) 0.018(2) 0.037(3) 0.018(2) 0.046(3)
 C33 0.045(3) 0.005(2) 0.017(3) 0.042(3) 0.007(2) 0.050(3)
 C34 0.039(3) 0.004(2) 0.015(2) 0.041(3) 0.010(2) 0.044(3)
 C35 0.041(3) 0.003(3) 0.011(2) 0.055(3) 0.017(2) 0.041(3)
 C36 0.046(3) -0.001(2) 0.004(2) 0.035(3) 0.010(2) 0.041(3)
 C37 0.058(3) 0.002(3) 0.015(3) 0.049(3) 0.020(3) 0.056(3)
 C38 0.046(3) 0.009(3) 0.026(3) 0.048(3) 0.005(2) 0.062(3)
 C39 0.069(4) 0.006(3) 0.036(3) 0.059(4) -0.005(3) 0.094(4)
 C310 0.048(4) 0.020(3) 0.024(3) 0.074(4) 0.018(3) 0.094(4)
 C311 0.099(5) 0.027(4) 0.043(4) 0.099(5) 0.010(3) 0.061(4)
 C41 0.064(4) -0.005(3) 0.022(3) 0.040(3) 0.005(2) 0.035(3)
 C42 0.040(3) 0.003(2) 0.002(3) 0.040(3) 0.011(2) 0.043(3)
 C43 0.051(3) 0.009(3) 0.024(3) 0.058(3) 0.026(3) 0.069(4)
 C44 0.063(4) 0.011(3) 0.033(3) 0.069(4) 0.038(3) 0.073(4)
 C45 0.072(4) 0.021(3) 0.033(3) 0.068(4) 0.037(3) 0.065(4)
 C46 0.062(4) 0.004(3) 0.019(3) 0.034(3) 0.010(2) 0.049(3)
 C47 0.062(4) 0.014(3) 0.022(3) 0.038(3) 0.016(3) 0.058(3)
 C48 0.091(5) 0.039(4) 0.057(4) 0.115(5) 0.064(4) 0.110(5)
 C51 0.052(3) 0.013(3) 0.023(3) 0.038(3) 0.010(2) 0.047(3)
 C52 0.058(4) 0.008(3) 0.026(3) 0.061(3) 0.020(3) 0.058(3)
 C53 0.089(5) 0.006(3) 0.044(4) 0.062(4) 0.025(3) 0.070(4)
 C54 0.119(6) 0.018(4) 0.038(4) 0.041(3) 0.017(3) 0.049(4)
 C55 0.089(5) 0.026(4) 0.022(3) 0.063(4) 0.031(3) 0.059(4)
 C56 0.057(4) 0.009(3) 0.016(3) 0.055(3) 0.021(3) 0.064(3)
 C61 0.090(4) 0.016(3) 0.036(3) 0.040(3) 0.029(3) 0.094(4)
 C1 0.108(11) -0.046(9) -0.005(10) 0.104(11) 0.085(11) 0.136(12)
 Cl1 0.400(16) 0.033(9) 0.007(8) 0.243(10) 0.152(8) 0.199(8)
 Cl2 0.126(3) 0.029(2) 0.037(3) 0.122(3) 0.039(3) 0.121(3)
 Cl3 0.143(4) -0.007(3) 0.055(4) 0.085(3) -0.015(3) 0.117(4)
_cod_database_code 2006026