#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000967.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000967
loop_
_publ_author_name
'Millini, R.'
'Del Piero, G.'
'Bracci, M.'
_publ_section_title
;
 Structure of 1,3,4,5-neopentanetetrayl
 tetrakis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              696
_journal_page_last               699
_journal_paper_doi               10.1107/S0108270191010557
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C73 H108 O12'
_chemical_formula_weight         1177.65
_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
_cell_angle_beta                 94.50(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.442(8)
_cell_length_b                   10.051(3)
_cell_length_c                   27.062(10)
_cell_volume                     6899(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.564
_exptl_crystal_density_diffrn    1.1339
_exptl_crystal_F_000             2568
_cod_data_source_file            ge0280.cif
_cod_data_source_block           ge0280a
_cod_original_cell_volume        6898.5
_cod_database_code               2000967
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .8134(4) .5031(4) .2675(3) .0300(10)
C(2) .7823(2) .4134(6) .3000(2) .0350(10)
O(1) .8188(2) .3361(4) .3318(2) .0380(10)
C(3) .7968(2) .2474(5) .3618(2) .0340(10)
O(2) .7493(2) .2424(5) .3630(2) .0430(10)
C(4) .8350(2) .1623(6) .3878(2) .0380(10)
C(5) .8119(3) .0741(5) .4261(2) .041(2)
C(6) .7993(2) .1417(5) .4731(2) .0290(10)
C(7) .7475(2) .1328(6) .4886(2) .0350(10)
C(8) .7349(2) .1880(5) .5336(2) .0340(10)
C(9) .7773(3) .2522(6) .5624(2) .0390(10)
C(10) .8272(2) .2689(6) .5467(2) .0370(10)
C(11) .8355(2) .2078(5) .5026(2) .0350(10)
O(3) .7636(2) .3090(6) .6064(2) .0560(10)
C(12) .6788(2) .1742(7) .5491(2) .044(2)
C(13) .6744(3) .1188(10) .6022(3) .072(3)
C(14) .6433(3) .0914(9) .5140(3) .060(2)
C(15) .6527(3) .3092(10) .5497(4) .069(3)
C(16) .8700(3) .3463(6) .5779(2) .0420(10)
C(17) .9209(3) .3549(9) .5504(3) .059(2)
C(18) .8518(3) .4875(7) .5879(3) .054(2)
C(19) .8843(3) .2719(8) .6280(3) .056(2)
C(20) .8467(2) .4223(5) .2338(2) .0310(10)
O(4) .81080(10) .3344(4) .20520(10) .0340(10)
C(21) .8343(2) .2509(5) .1747(2) .0280(10)
O(5) .8793(2) .2455(5) .1715(2) .0440(10)
C(22) .7921(2) .1634(6) .1458(2) .0390(10)
C(23) .8168(3) .0696(6) .1092(2) .0360(10)
C(24) .8306(2) .1380(5) .0615(2) .0350(10)
C(25) .8797(2) .1300(5) .0462(2) .0330(10)
C(26) .8935(2) .1844(6) .0017(2) .0370(10)
C(27) .8555(2) .2512(5) -.0268(2) .0350(10)
C(28) .8024(2) .2656(5) -.0127(2) .0330(10)
C(29) .7907(2) .2077(6) .0323(2) .0340(10)
O(6) .8619(2) .3059(5) -.0736(2) .0550(10)
C(30) .9499(3) .1722(8) -.0141(3) .0480(10)
C(31) .9855(3) .0958(9) .0249(3) .065(2)
C(32) .9502(3) .0893(9) -.0612(3) .058(2)
C(33) .9742(4) .3136(10) -.0167(4) .076(3)
C(34) .7574(3) .3396(6) -.0435(2) .046(2)
C(35) .7079(4) .3448(11) -.0158(3) .068(3)
C(36) .7736(4) .4845(8) -.0528(3) .070(2)
C(37) .7450(3) .2726(8) -.0928(2) .053(2)
C(38) .8523(2) .5913(5) .3006(2) .0320(10)
O(7) .8759(2) .6871(4) .26970(10) .0380(10)
C(39) .8791(2) .8128(5) .2856(2) .0330(10)
O(8) .8633(2) .8483(4) .3240(2) .0500(10)
C(40) .8976(2) .9036(6) .2488(2) .0380(10)
C(41) .9138(2) 1.0414(6) .2675(2) .041(2)
C(42) .9623(2) 1.0480(5) .3029(2) .0340(10)
C(43) .9705(2) 1.1597(5) .3319(2) .0330(10)
C(44) 1.0160(2) 1.1795(6) .3624(2) .0360(10)
C(45) 1.0549(2) 1.0773(6) .3644(2) .0380(10)
C(46) 1.0469(2) .9620(6) .3373(2) .039(2)
C(47) 1.0004(2) .9485(5) .3052(2) .0310(10)
O(9) 1.0985(2) 1.0953(6) .3964(2) .0600(10)
C(48) 1.0216(3) 1.3096(8) .3941(3) .064(2)
C(49) .9739(5) 1.4054(9) .3815(5) .092(4)
C(50) 1.0254(6) 1.2813(12) .4482(4) .071(3)
C(51) 1.0686(4) 1.3924(7) .3814(4) .067(3)
C(52) 1.0887(3) .8495(6) .3369(3) .060
C(53) 1.1052(4) .8052(7) .3903(4) .060
C(54) 1.0670(4) .7292(9) .3065(4) .060
C(55) 1.1375(5) .9035(10) .3133(4) .060
C(56) .7765(2) .5892(6) .2344(2) .0410(10)
O(10) .7517(2) .6861(4) .26430(10) .0400(10)
C(57) .7497(2) .8113(5) .2481(2) .0340(10)
O(11) .7618(2) .8441(5) .2073(2) .0500(10)
C(58) .7296(2) .9018(6) .2886(2) .0390(10)
C(59) .7150(2) 1.0394(6) .2680(2) .0400(10)
C(60) .6665(2) 1.0479(5) .2313(2) .0290(10)
C(61) .6577(2) 1.1630(6) .2031(2) .0370(10)
C(62) .6122(3) 1.1810(6) .1722(2) .044(2)
C(63) .5752(2) 1.0808(7) .1710(2) .044(2)
C(64) .5816(2) .9607(6) .1992(2) .0350(10)
O(12) .5262(2) 1.0969(6) .1443(2) .071(2)
C(65) .6278(2) .9522(5) .2274(2) .0350(10)
C(66) .5999(3) 1.3055(6) .1412(3) .060
C(67) .6447(5) 1.4077(9) .1505(5) .060
C(68) .5480(5) 1.3674(8) .1559(5) .060
C(69) .5944(4) 1.2689(7) .0858(4) .060
C(70) .5383(3) .8562(6) .1981(3) .060
C(71) .4881(4) .9199(7) .2159(4) .060
C(72) .5567(5) .7421(9) .2333(5) .060
C(73) .5270(5) .8021(10) .1447(5) .060
H2 .7584 .4739 .3228 ?
H2' .7571 .3478 .2774 ?
H4 .8521 .0982 .3610 ?
H4' .8652 .2233 .4060 ?
H5 .7764 .0299 .4094 ?
H5' .8406 -.0032 .4361 ?
H7 .7182 .0789 .4657 ?
H11 .8746 .2128 .4904 ?
H3 .7960 .3521 .6243 ?
H13 .6340 .1156 .6094 ?
H13' .6956 .1872 .6284 ?
H13" .6924 .0234 .6050 ?
H14 .6044 .0842 .5267 ?
H14' .6594 -.0085 .5109 ?
H14" .6405 .1361 .4772 ?
H15 .6133 .2969 .5611 ?
H15' .6510 .3503 .5129 ?
H15" .6750 .3738 .5752 ?
H17 .9500 .4086 .5704 ?
H17' .9098 .4054 .5142 ?
H17" .9331 .2553 .5416 ?
H18 .8823 .5397 .6103 ?
H18' .8164 .4857 .6080 ?
H18" .8431 .5391 .5535 ?
H19 .9147 .3265 .6494 ?
H19' .8993 .1736 .6197 ?
H19" .8500 .2624 .6481 ?
H20 .8755 .3643 .2560 ?
H20' .8663 .4869 .2095 ?
H22 .7716 .1062 .1717 ?
H22' .7631 .2287 .1250 ?
H23 .8529 .0297 .1275 ?
H23' .7897 -.0097 .0998 ?
H25 .9099 .0822 .0692 ?
H29 .7518 .2164 .0443 ?
H6 .8276 .3502 -.0869 ?
H31 1.0248 .0909 .0131 ?
H31' .9698 -.0022 .0289 ?
H31" .9860 .1485 .0599 ?
H32 .9902 .0777 -.0719 ?
H32' .9257 .1316 -.0903 ?
H32" .9356 -.0120 -.0533 ?
H33 1.0143 .3057 -.0273 ?
H33' .9746 .3605 .0192 ?
H33" .9510 .3713 -.0473 ?
H35 .6765 .3890 -.0352 ?
H35' .7160 .3868 .0206 ?
H35" .6963 .2373 -.0082 ?
H36 .7414 .5344 -.0741 ?
H36' .8081 .4862 -.0732 ?
H36" .7814 .5354 -.0178 ?
H37 .7138 .3252 -.1139 ?
H37' .7332 .1706 -.0876 ?
H37" .7800 .2731 -.1137 ?
H38 .8830 .5301 .3189 ?
H38' .8314 .6424 .3281 ?
H40 .9312 .8589 .2334 ?
H40' .8660 .9160 .2200 ?
H41 .9201 1.1028 .2363 ?
H41' .8816 1.0812 .2871 ?
H43 .9408 1.2341 .3306 ?
H47 .9945 .8609 .2827 ?
H9 1.1236 1.0171 .3936 ?
H49 .9788 1.4942 .4039 ?
H49' .9377 1.3561 .3892 ?
H49" .9723 1.4320 .3427 ?
H50 1.0311 1.3650 .4711 ?
H50' 1.0626 1.2150 .4568 ?
H50" .9935 1.2196 .4589 ?
H51 1.0707 1.4823 .4034 ?
H51' 1.0645 1.4189 .3424 ?
H51" 1.1042 1.354 .3890 ?
H53 1.1343 .7271 .3897 ?
H53' 1.0711 .7686 .4074 ?
H53" 1.1218 .8888 .4112 ?
H54 1.0968 .6526 .3069 ?
H54' 1.0565 .7598 .2688 ?
H54" 1.0325 .6909 .3226 ?
H55 1.1669 .8262 .3129 ?
H55' 1.1535 .9870 .3347 ?
H55" 1.1263 .9352 .2758 ?
H56 .7473 .5270 .2150 ?
H56" .7991 .6402 .2077 ?
H58 .6951 .8573 .3027 ?
H58' .7601 .9127 .3184 ?
H59 .7072 1.1036 .2993 ?
H59' .7480 1.0788 .2503 ?
H61 .6869 1.2405 .2059 ?
H12 .5041 1.0131 .1476 ?
H65 .6348 .8634 .2490 ?
H67 .6357 1.4956 .1285 ?
H67' .6812 1.3650 .1402 ?
H67" .6486 1.4342 .1893 ?
H68 .5390 1.4550 .1337 ?
H68' .5521 1.3946 .1946 ?
H68" .5164 1.2960 .1497 ?
H69 .5852 1.3572 .0641 ?
H69' .5631 1.1969 .0791 ?
H69" .6310 1.2269 .0754 ?
H71 .4571 .8464 .2153 ?
H71' .4758 1.0014 .1917 ?
H71" .4962 .9566 .2532 ?
H72 .5263 .6670 .2330 ?
H72' .5644 .7805 .2704 ?
H72" .5923 .6988 .2212 ?
H73 .4962 .7280 .1442 ?
H73' .5624 .7577 .1325 ?
H73" .5145 .8828 .1202 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.524(10)
C(1) C(38) 1.558(10)
C(2) O(1) 1.442(8)
C(3) O(2) 1.213(7)
C(4) C(5) 1.517(9)
C(6) C(7) 1.417(8)
C(7) C(8) 1.398(8)
C(8) C(12) 1.526(9)
C(9) O(3) 1.390(7)
C(10) C(16) 1.536(9)
C(12) C(14) 1.508(11)
C(16) C(17) 1.546(11)
C(16) C(19) 1.566(12)
O(4) C(21) 1.350(6)
C(21) C(22) 1.551(8)
C(23) C(24) 1.528(9)
C(24) C(29) 1.421(9)
C(26) C(27) 1.365(9)
C(27) C(28) 1.440(8)
C(28) C(29) 1.403(9)
C(30) C(31) 1.540(13)
C(30) C(33) 1.554(13)
C(34) C(36) 1.540(11)
C(38) O(7) 1.438(8)
C(39) O(8) 1.198(8)
C(40) C(41) 1.520(9)
C(42) C(43) 1.376(8)
C(43) C(44) 1.382(9)
C(44) C(48) 1.564(10)
C(45) O(9) 1.364(9)
C(46) C(52) 1.553(9)
C(48) C(50) 1.487(15)
C(52) C(53) 1.538(11)
C(52) C(55) 1.539(9)
O(10) C(57) 1.332(8)
C(57) C(58) 1.542(8)
C(59) C(60) 1.524(9)
C(60) C(65) 1.375(8)
C(62) C(63) 1.377(10)
C(63) C(64) 1.431(11)
C(64) C(65) 1.352(9)
C(66) C(67) 1.540(11)
C(66) C(69) 1.539(11)
C(70) C(72) 1.540(11)
C(1) C(20) 1.527(9)
C(1) C(56) 1.516(11)
O(1) C(3) 1.352(8)
C(3) C(4) 1.439(9)
C(5) C(6) 1.499(8)
C(6) C(11) 1.346(8)
C(8) C(9) 1.433(9)
C(9) C(10) 1.381(9)
C(10) C(11) 1.373(8)
C(12) C(13) 1.553(13)
C(12) C(15) 1.511(12)
C(16) C(18) 1.524(9)
C(20) O(4) 1.450(7)
C(21) O(5) 1.156(7)
C(22) C(23) 1.537(8)
C(24) C(25) 1.349(8)
C(25) C(26) 1.393(9)
C(26) C(30) 1.534(9)
C(27) O(6) 1.402(8)
C(28) C(34) 1.552(10)
C(30) C(32) 1.523(11)
C(34) C(35) 1.517(12)
C(34) C(37) 1.505(9)
O(7) C(39) 1.335(7)
C(39) C(40) 1.456(9)
C(41) C(42) 1.502(9)
C(42) C(47) 1.391(8)
C(44) C(45) 1.424(9)
C(45) C(46) 1.378(8)
C(46) C(47) 1.418(9)
C(48) C(49) 1.565(15)
C(48) C(51) 1.518(13)
C(52) C(54) 1.540(9)
C(56) O(10) 1.443(7)
C(57) O(11) 1.215(8)
C(58) C(59) 1.526(10)
C(60) C(61) 1.394(9)
C(61) C(62) 1.385(10)
C(62) C(66) 1.525(10)
C(63) O(12) 1.400(9)
C(64) C(70) 1.521(9)
C(66) C(68) 1.540(10)
C(70) C(71) 1.540(9)
C(70) C(73) 1.549(10)
