data_2003615 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1465 _journal_page_last 1467 _publ_section_title ; 1,3-Diethoxy-2,4-didehydroxy-p-tert-butylcalix[4]arene ; _chemical_formula_moiety 'C48 H64 O2' _chemical_formula_sum 'C48 H64 O2' _chemical_formula_weight 673.0 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 10.412(3) _cell_length_b 12.900(2) _cell_length_c 16.892(5) _cell_angle_alpha 81.48(3) _cell_angle_beta 73.48(3) _cell_angle_gamma 79.60(2) _cell_volume 2128(1) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.05 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.7107 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.0 _cell_measurement_theta_max 14.1 _exptl_absorpt_coefficient_mu 0.058 _cell_measurement_temperature 293(1) _exptl_crystal_description 'parallelepiped' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.4 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 7425 _reflns_number_total 7425 _reflns_number_observed 3390 _reflns_observed_criterion I>3\s(I) _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 4 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.070 _refine_ls_wR_factor_obs 0.080 _refine_ls_goodness_of_fit_obs 2.38 _refine_ls_number_reflns 3390 _refine_ls_number_parameters 451 _refine_ls_hydrogen_treatment 'All H-atoms treated as riding atoms' _refine_ls_weighting_scheme 'w = 1/\s^2^(F)' _refine_ls_shift/esd_max 0.19 _refine_diff_density_max 0.33 _refine_diff_density_min -0.19 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O31 -.2077(3) .3305(3) .3516(2) 6.27(9) O71 .1558(3) .0545(2) .2759(2) 5.60(9) C1 .1293(4) .3509(3) .2173(3) 3.7(1) C2 .2612(4) .3155(3) .2220(3) 3.7(1) C3 .3276(4) .3820(3) .2481(3) 4.2(1) C4 .2669(4) .4821(3) .2702(3) 3.8(1) C5 .1336(4) .5125(3) .2673(3) 4.1(1) C6 .0637(4) .4487(3) .2410(3) 3.8(1) C7 .3450(4) .5522(3) .2991(3) 4.8(1) C8 .4800(6) .5613(5) .2349(5) 10.8(2) C9 .2725(6) .6627(4) .3090(4) 11.3(2) C10 .3803(7) .5011(5) .3757(4) 13.5(2) C20 -.0815(4) .4889(3) .2395(3) 5.3(1) C21 -.2118(4) .3349(3) .2705(3) 4.2(1) C22 -.1542(4) .4140(3) .2143(3) 4.0(1) C23 -.1666(4) .4246(3) .1342(3) 4.3(1) C24 -.2335(4) .3586(3) .1069(3) 4.0(1) C25 -.2875(4) .2802(3) .1652(3) 4.0(1) C26 -.2791(4) .2665(3) .2462(3) 4.1(1) C27 -.2439(4) .3722(4) .0179(3) 4.8(1) C28 -.3510(6) .3186(6) .0063(4) 14.5(2) C29 -.2716(8) .4890(5) -.0138(4) 11.8(3) C30 -.1099(7) .3312(7) -.0378(4) 12.7(3) C32 -.1179(5) .2458(5) .3811(3) 7.1(2) C33 -.0670(7) .2789(6) .4425(4) 13.3(3) C40 -.3448(4) .1803(3) .3061(3) 5.0(1) C41 -.1361(4) .0508(3) .2463(3) 4.3(1) C42 -.2607(4) .0701(3) .3022(3) 4.1(1) C43 -.3116(4) -.0124(3) .3562(3) 4.7(1) C44 -.2433(4) -.1151(3) .3566(3) 4.7(1) C45 -.1182(4) -.1314(3) .2997(3) 4.7(1) C46 -.0625(4) -.0508(3) .2445(3) 4.2(1) C47 -.3047(6) -.2038(4) .4166(3) 6.4(2) C48 -.327(1) -.1814(6) .5047(4) 13.9(3) C49 -.4422(8) -.2072(6) .4125(7) 23.7(4) C50 -.223(1) -.3053(5) .4064(6) 23.0(4) C60 .0699(4) -.0766(3) .1807(3) 5.7(1) C61 .1983(4) .0691(3) .1898(3) 4.1(1) C62 .1543(4) .0111(3) .1425(3) 4.1(1) C63 .1950(4) .0314(3) .0575(3) 4.3(1) C64 .2801(4) .1055(3) .0167(3) 4.2(1) C65 .3181(4) .1625(3) .0679(3) 4.0(1) C66 .2808(4) .1460(3) .1527(3) 4.1(1) C67 .3296(5) .1237(4) -.0780(3) 5.2(1) C68 .3280(9) .0275(5) -.1194(4) 13.9(3) C69 .4771(6) .1418(6) -.1061(4) 9.7(2) C70 .2453(7) .2178(6) -.1106(4) 14.3(3) C72 .2318(7) -.0302(5) .3143(3) 8.6(2) C73 .173(1) -.0404(8) .4036(4) 15.0(4) C80 .3338(4) .2062(3) .2037(3) 4.9(1) H1 .083816 .307429 .196968 ? H3 .417964 .358117 .251334 ? H5 .088479 .579738 .283974 ? H25 -.33374 .233474 .148828 ? H23 -.126698 .479015 .095857 ? H41 -.099529 .107276 .208849 ? H43 -.397721 .001545 .394622 ? H45 -.068199 -.200710 .298642 ? H63 .162762 -.007307 .025276 ? H65 .372858 .216136 .042797 ? H8A .530340 .604139 .252074 ? H8B .530843 .492836 .227489 ? H8C .461742 .592875 .184019 ? H9A .323836 .703477 .327329 ? H9B .258969 .694473 .256996 ? H9C .187273 .659837 .348518 ? H10A .4289 .5446 .3936 ? H10B .299731 .490396 .417879 ? H10C .434823 .434604 .364904 ? H28A -.353157 .329749 -.050236 ? H28B -.333189 .244807 .022208 ? H28C -.436020 .347227 .040095 ? H29A -.277954 .494755 -.069360 ? H29B -.354435 .520570 .020298 ? H29C -.199986 .524192 -.012069 ? H30A -.114477 .338830 -.093736 ? H30B -.043228 .369971 -.033460 ? H30C -.086417 .258386 -.020546 ? H48A -.365705 -.237219 .542042 ? H48B -.243033 -.175270 .513425 ? H48C -.387152 -.116737 .513988 ? H49A -.480123 -.262839 .450292 ? H49B -.496924 -.141436 .425543 ? H49C -.438313 -.218695 .357526 ? H50A -.264277 -.358594 .445187 ? H50B -.211774 -.321435 .351599 ? H50C -.136596 -.302400 .414165 ? H68A .359482 .041903 -.177873 ? H68B .385963 -.030699 -.100591 ? H68C .238620 .010622 -.105382 ? H69A .505644 .152651 -.164980 ? H69B .485883 .202511 -.083441 ? H69C .531761 .081602 -.086966 ? H70A .276798 .228258 -.169319 ? H70B .153034 .207317 -.095289 ? H70C .253234 .278384 -.087427 ? H32A -.044855 .223337 .335858 ? H32B -.166379 .188435 .406152 ? H33A -.007862 .222879 .462597 ? H33B -.019078 .336485 .417147 ? H33C -.140602 .301583 .487441 ? H72A .321611 -.015274 .303254 ? H72B .233448 -.094529 .292645 ? H73A .222992 -.096168 .430589 ? H73B .170849 .024479 .424502 ? H73C .082686 -.054777 .413893 ? H20A -.082097 .551741 .202252 ? H20B -.130674 .505120 .293980 ? H40A -.428484 .176964 .295226 ? H40B -.361196 .199214 .360765 ? H60A .050333 -.103082 .136587 ? H60B .124145 -.130659 .206540 ? H80A .329485 .165029 .255642 ? H80B .425652 .212190 .175620 ?