#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/06/2200610.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_2200610 loop_ _publ_author_name 'Davies, John E.' 'Kirby, Anthony J.' 'Roussev, Christo D.' _publ_section_title ; Pentacyclohexyloxyphosphorane ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o994 _journal_page_last o995 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C30 H55 O5 P' _chemical_formula_moiety 'C30 H55 O5 P' _chemical_formula_sum 'C30 H55 O5 P' _chemical_formula_weight 526.71 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 88.403(2) _cell_angle_beta 88.589(9) _cell_angle_gamma 90.0210(10) _cell_formula_units_Z 4 _cell_length_a 10.0853(2) _cell_length_b 10.0892(2) _cell_length_c 30.1129(7) _cell_measurement_temperature 180(2) _cell_volume 3061.95(11) _diffrn_ambient_temperature 180(2) _exptl_crystal_density_diffrn 1.143 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200610 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 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 P1_1 .66801(9) -.06476(9) .78644(3) .0234(2) Uani d . 1 . . P O1_1 .5051(2) -.0463(2) .78810(8) .0251(6) Uani d . 1 . . O O2_1 .8317(2) -.0928(2) .78532(8) .0244(6) Uani d . 1 . . O O3_1 .6643(2) -.0421(2) .73331(8) .0275(6) Uani d . 1 . . O O4_1 .6842(2) .0664(2) .81462(8) .0274(6) Uani d . 1 . . O O5_1 .6491(2) -.2066(2) .81147(9) .0276(6) Uani d . 1 . . O C1_1 .4377(4) .0694(3) .77073(12) .0265(8) Uani d . 1 . . C H1_1 .5048 .1366 .7600 .032 Uiso calc R 1 . . H C2_1 .3547(4) .0284(4) .73217(14) .0355(10) Uani d . 1 . . C H2A_1 .2976 -.0475 .7418 .043 Uiso calc R 1 . . H H2B_1 .4140 -.0010 .7077 .043 Uiso calc R 1 . . H C3_1 .2680(5) .1414(5) .71522(15) .0472(12) Uani d . 1 . . C H3A_1 .3251 .2129 .7021 .057 Uiso calc R 1 . . H H3B_1 .2107 .1089 .6916 .057 Uiso calc R 1 . . H C4_1 .1820(4) .1968(4) .75243(16) .0456(11) Uani d . 1 . . C H4A_1 .1183 .1281 .7635 .055 Uiso calc R 1 . . H H4B_1 .1308 .2734 .7409 .055 Uiso calc R 1 . . H C5_1 .2674(4) .2402(4) .79043(14) .0378(10) Uani d . 1 . . C H5A_1 .3248 .3150 .7800 .045 Uiso calc R 1 . . H H5B_1 .2095 .2717 .8150 .045 Uiso calc R 1 . . H C6_1 .3536(4) .1269(4) .80760(13) .0342(9) Uani d . 1 . . C H6A_1 .4120 .1599 .8309 .041 Uiso calc R 1 . . H H6B_1 .2962 .0565 .8213 .041 Uiso calc R 1 . . H C7_1 .8975(4) -.2194(3) .78534(12) .0259(8) Uani d . 1 . . C H7_1 .8694 -.2710 .8128 .031 Uiso calc R 1 . . H C8_1 1.0441(4) -.1904(4) .78742(14) .0333(9) Uani d . 1 . . C H8A_1 1.0615 -.1393 .8143 .040 Uiso calc R 1 . . H H8B_1 1.0723 -.1357 .7611 .040 Uiso calc R 1 . . H C9_1 1.1243(4) -.3187(4) .78882(14) .0395(10) Uani d . 1 . . C H9A_1 1.2200 -.2971 .7885 .047 Uiso calc R 1 . . H H9B_1 1.1028 -.3688 .8168 .047 Uiso calc R 1 . . H C10_1 1.0950(4) -.4041(4) .74975(15) .0459(12) Uani d . 1 . . C H10A_1 1.1428 -.4894 .7529 .055 Uiso calc R 1 . . H H10B_1 1.1271 -.3589 .7219 .055 Uiso calc R 1 . . H C11_1 .9469(4) -.4305(4) .74702(16) .0440(11) Uani d . 1 . . C H11A_1 .9296 -.4813 .7201 .053 Uiso calc R 1 . . H H11B_1 .9168 -.4848 .7733 .053 Uiso calc R 1 . . H C12_1 .8692(4) -.3014(4) .74530(14) .0333(9) Uani d . 1 . . C H12A_1 .8940 -.2503 .7178 .040 Uiso calc R 1 . . H H12B_1 .7731 -.3212 .7446 .040 Uiso calc R 1 . . H C13_1 .7684(4) .0083(4) .70340(12) .0282(9) Uani d . 1 . . C H13_1 .8549 -.0314 .7124 .034 Uiso calc R 1 . . H C14_1 .7779(5) .1572(4) .70549(14) .0405(11) Uani d . 1 . . C H14A_1 .8068 .1817 .7354 .049 Uiso calc R 1 . . H H14B_1 .6892 .1965 .7008 .049 Uiso calc R 1 . . H C15_1 .8759(5) .2135(4) .67034(14) .0417(11) Uani d . 1 . . C H15A_1 .8748 .3115 .6711 .050 Uiso calc R 1 . . H H15B_1 .9665 .1833 .6775 .050 Uiso calc R 1 . . H C16_1 .8437(4) .1714(4) .62431(13) .0408(11) Uani d . 1 . . C H16A_1 .9131 .2044 .6029 .049 Uiso calc R 1 . . H H16B_1 .7579 .2105 .6155 .049 Uiso calc R 1 . . H C17_1 .8357(5) .0216(5) .62278(14) .0497(12) Uani d . 1 . . C H17A_1 .9247 -.0166 .6278 .060 Uiso calc R 1 . . H H17B_1 .8077 -.0041 .5929 .060 Uiso calc R 1 . . H C18_1 .7378(5) -.0352(4) .65784(14) .0429(11) Uani d . 1 . . C H18A_1 .6470 -.0063 .6504 .051 Uiso calc R 1 . . H H18B_1 .7403 -.1332 .6573 .051 Uiso calc R 1 . . H C19_1 .5302(4) -.2685(3) .82986(12) .0247(8) Uani d . 1 . . C H19_1 .4572 -.2578 .8082 .030 Uiso calc R 1 . . H C20_1 .5609(4) -.4149(3) .83658(13) .0311(9) Uani d . 1 . . C H20A_1 .6342 -.4263 .8576 .037 Uiso calc R 1 . . H H20B_1 .5890 -.4530 .8079 .037 Uiso calc R 1 . . H C21_1 .4372(4) -.4868(4) .85499(14) .0363(10) Uani d . 1 . . C H21A_1 .3671 -.4823 .8326 .044 Uiso calc R 1 . . H H21B_1 .4585 -.5814 .8608 .044 Uiso calc R 1 . . H C22_1 .3860(5) -.4263(4) .89760(14) .0400(10) Uani d . 1 . . C H22A_1 .3012 -.4696 .9069 .048 Uiso calc R 1 . . H H22B_1 .4504 -.4436 .9213 .048 Uiso calc R 1 . . H C23_1 .3642(4) -.2785(4) .89249(13) .0351(9) Uani d . 1 . . C H23A_1 .3408 -.2420 .9218 .042 Uiso calc R 1 . . H H23B_1 .2890 -.2615 .8726 .042 Uiso calc R 1 . . H C24_1 .4878(4) -.2085(4) .87334(12) .0298(9) Uani d . 1 . . C H24A_1 .4689 -.1130 .8685 .036 Uiso calc R 1 . . H H24B_1 .5606 -.2170 .8947 .036 Uiso calc R 1 . . H C25_1 .8056(4) .1224(4) .83106(12) .0269(8) Uani d . 1 . . C H25_1 .8786 .1142 .8082 .032 Uiso calc R 1 . . H C26_1 .7782(4) .2675(4) .83901(13) .0303(9) Uani d . 1 . . C H26A_1 .7040 .2758 .8609 .036 Uiso calc R 1 . . H H26B_1 .7524 .3125 .8109 .036 Uiso calc R 1 . . H C27_1 .9030(4) .3334(4) .85659(14) .0367(10) Uani d . 1 . . C H27A_1 .9746 .3319 .8335 .044 Uiso calc R 1 . . H H27B_1 .8835 .4271 .8631 .044 Uiso calc R 1 . . H C28_1 .9494(5) .2622(4) .89849(15) .0435(11) Uani d . 1 . . C H28A_1 .8826 .2741 .9227 .052 Uiso calc R 1 . . H H28B_1 1.0336 .3024 .9077 .052 Uiso calc R 1 . . H C29_1 .9704(4) .1151(4) .89163(15) .0414(10) Uani d . 1 . . C H29A_1 .9939 .0711 .9202 .050 Uiso calc R 1 . . H H29B_1 1.0449 .1025 .8701 .050 Uiso calc R 1 . . H C30_1 .8448(4) .0514(4) .87416(13) .0332(9) Uani d . 1 . . C H30A_1 .8612 -.0436 .8687 .040 Uiso calc R 1 . . H H30B_1 .7718 .0577 .8966 .040 Uiso calc R 1 . . H P1_2 .62711(9) .45500(9) .54386(3) .0239(2) Uani d . 1 . . P O1_2 .7896(2) .4771(2) .54091(8) .0257(6) Uani d . 1 . . O O2_2 .4643(2) .4245(2) .54571(8) .0269(6) Uani d . 1 . . O O3_2 .6331(2) .4715(2) .59667(8) .0295(6) Uani d . 1 . . O O4_2 .6069(2) .5901(2) .51544(8) .0281(6) Uani d . 1 . . O O5_2 .6472(2) .3162(2) .51989(8) .0282(6) Uani d . 1 . . O C1_2 .8578(4) .5892(3) .55785(12) .0263(8) Uani d . 1 . . C H1_2 .7912 .6552 .5685 .032 Uiso calc R 1 . . H C2_2 .9421(4) .5441(4) .59637(14) .0335(9) Uani d . 1 . . C H2A_2 .9986 .4692 .5870 .040 Uiso calc R 1 . . H H2B_2 .8835 .5120 .6212 .040 Uiso calc R 1 . . H C3_2 1.0296(5) .6542(4) .61247(15) .0465(11) Uani d . 1 . . C H3A_2 .9734 .7242 .6255 .056 Uiso calc R 1 . . H H3B_2 1.0876 .6184 .6360 .056 Uiso calc R 1 . . H C4_2 1.1144(4) .7139(4) .57495(16) .0446(11) Uani d . 1 . . C H4A_2 1.1769 .6462 .5637 .054 Uiso calc R 1 . . H H4B_2 1.1669 .7883 .5861 .054 Uiso calc R 1 . . H C5_2 1.0281(4) .7639(4) .53721(15) .0408(10) Uani d . 1 . . C H5A_2 1.0852 .7990 .5124 .049 Uiso calc R 1 . . H H5B_2 .9710 .8370 .5477 .049 Uiso calc R 1 . . H C6_2 .9416(4) .6519(4) .52083(13) .0347(9) Uani d . 1 . . C H6A_2 .8830 .6874 .4974 .042 Uiso calc R 1 . . H H6B_2 .9990 .5834 .5075 .042 Uiso calc R 1 . . H C7_2 .3972(4) .2993(3) .54413(13) .0269(8) Uani d . 1 . . C H7_2 .4263 .2538 .5165 .032 Uiso calc R 1 . . H C8_2 .2512(4) .3307(4) .54147(14) .0356(10) Uani d . 1 . . C H8A_2 .2357 .3881 .5149 .043 Uiso calc R 1 . . H H8B_2 .2223 .3796 .5681 .043 Uiso calc R 1 . . H C9_2 .1691(4) .2029(5) .53870(15) .0455(11) Uani d . 1 . . C H9A_2 .0736 .2252 .5380 .055 Uiso calc R 1 . . H H9B_2 .1931 .1572 .5110 .055 Uiso calc R 1 . . H C10_2 .1950(4) .1121(4) .57825(16) .0473(12) Uani d . 1 . . C H10A_2 .1444 .0288 .5755 .057 Uiso calc R 1 . . H H10B_2 .1640 .1551 .6058 .057 Uiso calc R 1 . . H C11_2 .3437(5) .0801(4) .58140(17) .0464(11) Uani d . 1 . . C H11A_2 .3589 .0232 .6081 .056 Uiso calc R 1 . . H H11B_2 .3736 .0310 .5550 .056 Uiso calc R 1 . . H C12_2 .4232(4) .2083(4) .58411(14) .0341(9) Uani d . 1 . . C H12A_2 .3979 .2539 .6117 .041 Uiso calc R 1 . . H H12B_2 .5190 .1873 .5851 .041 Uiso calc R 1 . . H C13_2 .5284(4) .5148(4) .62727(12) .0291(9) Uani d . 1 . . C H13_2 .4436 .4695 .6202 .035 Uiso calc R 1 . . H C14_2 .5090(5) .6630(4) .62323(14) .0440(11) Uani d . 1 . . C H14A_2 .4753 .6865 .5934 .053 Uiso calc R 1 . . H H14B_2 .5953 .7081 .6264 .053 Uiso calc R 1 . . H C15_2 .4118(5) .7102(5) .65865(15) .0499(12) Uani d . 1 . . C H15A_2 .4062 .8082 .6566 .060 Uiso calc R 1 . . H H15B_2 .3227 .6743 .6528 .060 Uiso calc R 1 . . H C16_2 .4503(5) .6686(4) .70472(14) .0429(11) Uani d . 1 . . C H16A_2 .3806 .6959 .7263 .051 Uiso calc R 1 . . H H16B_2 .5341 .7130 .7122 .051 Uiso calc R 1 . . H C17_2 .4680(6) .5206(5) .70785(15) .0608(15) Uani d . 1 . . C H17A_2 .3816 .4768 .7035 .073 Uiso calc R 1 . . H H17B_2 .4985 .4950 .7379 .073 Uiso calc R 1 . . H C18_2 .5683(5) .4727(5) .67313(14) .0561(14) Uani d . 1 . . C H18A_2 .6569 .5095 .6791 .067 Uiso calc R 1 . . H H18B_2 .5744 .3747 .6752 .067 Uiso calc R 1 . . H C19_2 .7661(4) .2589(3) .50051(12) .0260(8) Uani d . 1 . . C H19_2 .8416 .2705 .5210 .031 Uiso calc R 1 . . H C20_2 .7381(4) .1122(4) .49606(13) .0297(9) Uani d . 1 . . C H20A_2 .6595 .1004 .4775 .036 Uiso calc R 1 . . H H20B_2 .7185 .0713 .5258 .036 Uiso calc R 1 . . H C21_2 .8575(4) .0448(4) .47488(13) .0357(10) Uani d . 1 . . C H21A_2 .8371 -.0502 .4712 .043 Uiso calc R 1 . . H H21B_2 .9336 .0505 .4949 .043 Uiso calc R 1 . . H C22_2 .8956(5) .1080(4) .42975(14) .0411(11) Uani d . 1 . . C H22A_2 .8240 .0928 .4086 .049 Uiso calc R 1 . . H H22B_2 .9775 .0659 .4181 .049 Uiso calc R 1 . . H C23_2 .9186(4) .2571(4) .43374(13) .0368(10) Uani d . 1 . . C H23A_2 .9983 .2717 .4515 .044 Uiso calc R 1 . . H H23B_2 .9352 .2974 .4038 .044 Uiso calc R 1 . . H C24_2 .8002(4) .3247(4) .45561(12) .0291(9) Uani d . 1 . . C H24A_2 .7228 .3197 .4361 .035 Uiso calc R 1 . . H H24B_2 .8209 .4195 .4596 .035 Uiso calc R 1 . . H C25_2 .4856(4) .6449(3) .49835(12) .0262(8) Uani d . 1 . . C H25_2 .4111 .6283 .5204 .031 Uiso calc R 1 . . H C26_2 .5091(4) .7937(4) .49231(13) .0329(9) Uani d . 1 . . C H26A_2 .5874 .8099 .4724 .040 Uiso calc R 1 . . H H26B_2 .5271 .8324 .5214 .040 Uiso calc R 1 . . H C27_2 .3867(4) .8598(4) .47225(14) .0389(10) Uani d . 1 . . C H27A_2 .3106 .8500 .4935 .047 Uiso calc R 1 . . H H27B_2 .4041 .9557 .4673 .047 Uiso calc R 1 . . H C28_2 .3513(5) .7993(4) .42859(16) .0504(12) Uani d . 1 . . C H28A_2 .4233 .8173 .4063 .060 Uiso calc R 1 . . H H28B_2 .2691 .8406 .4175 .060 Uiso calc R 1 . . H C29_2 .3309(5) .6490(4) .43440(16) .0453(11) Uani d . 1 . . C H29A_2 .2523 .6311 .4540 .054 Uiso calc R 1 . . H H29B_2 .3142 .6106 .4052 .054 Uiso calc R 1 . . H C30_2 .4532(4) .5837(4) .45458(13) .0326(9) Uani d . 1 . . C H30A_2 .4366 .4876 .4594 .039 Uiso calc R 1 . . H H30B_2 .5298 .5945 .4336 .039 Uiso calc R 1 . . H P1_3 1.12986(9) .45739(9) .28611(3) .0241(2) Uani d . 1 . . P O1_3 1.1097(2) .2949(2) .28792(8) .0271(6) Uani d . 1 . . O O2_3 1.1587(2) .6208(2) .28475(8) .0257(6) Uani d . 1 . . O O3_3 1.1155(3) .4539(2) .23313(8) .0274(6) Uani d . 1 . . O O4_3 .9940(2) .4741(2) .31442(8) .0274(6) Uani d . 1 . . O O5_3 1.2676(2) .4393(2) .31096(9) .0290(6) Uani d . 1 . . O C1_3 .9982(4) .2272(3) .27011(12) .0256(8) Uani d . 1 . . C H1_3 .9325 .2940 .2592 .031 Uiso calc R 1 . . H C2_3 1.0452(4) .1444(4) .23187(13) .0334(9) Uani d . 1 . . C H2A_3 1.1189 .0867 .2417 .040 Uiso calc R 1 . . H H2B_3 1.0793 .2034 .2074 .040 Uiso calc R 1 . . H C3_3 .9337(5) .0584(5) .21476(15) .0459(11) Uani d . 1 . . C H3A_3 .8646 .1160 .2017 .055 Uiso calc R 1 . . H H3B_3 .9695 .0012 .1911 .055 Uiso calc R 1 . . H C4_3 .8719(5) -.0283(4) .25212(16) .0445(11) Uani d . 1 . . C H4A_3 .7967 -.0791 .2406 .053 Uiso calc R 1 . . H H4B_3 .9385 -.0922 .2633 .053 Uiso calc R 1 . . H C5_3 .8233(4) .0573(4) .28965(14) .0394(10) Uani d . 1 . . C H5A_3 .7867 -.0002 .3142 .047 Uiso calc R 1 . . H H5B_3 .7511 .1155 .2790 .047 Uiso calc R 1 . . H C6_3 .9344(4) .1420(4) .30699(13) .0311(9) Uani d . 1 . . C H6A_3 .8984 .1998 .3304 .037 Uiso calc R 1 . . H H6B_3 1.0025 .0838 .3204 .037 Uiso calc R 1 . . H C7_3 1.2844(4) .6868(3) .28534(12) .0265(8) Uani d . 1 . . C H7_3 1.3318 .6579 .3127 .032 Uiso calc R 1 . . H C8_3 1.2542(4) .8350(3) .28755(14) .0338(9) Uani d . 1 . . C H8A_3 1.2042 .8637 .2611 .041 Uiso calc R 1 . . H H8B_3 1.1984 .8519 .3143 .041 Uiso calc R 1 . . H C9_3 1.3828(5) .9145(4) .28932(14) .0405(10) Uani d . 1 . . C H9A_3 1.3618 1.0104 .2897 .049 Uiso calc R 1 . . H H9B_3 1.4292 .8907 .3170 .049 Uiso calc R 1 . . H C10_3 1.4722(4) .8873(4) .24981(15) .0431(11) Uani d . 1 . . C H10A_3 1.5565 .9365 .2525 .052 Uiso calc R 1 . . H H10B_3 1.4292 .9193 .2223 .052 Uiso calc R 1 . . H C11_3 1.5016(4) .7403(4) .24652(16) .0441(11) Uani d . 1 . . C H11A_3 1.5530 .7100 .2725 .053 Uiso calc R 1 . . H H11B_3 1.5560 .7248 .2193 .053 Uiso calc R 1 . . H C12_3 1.3722(4) .6609(4) .24503(13) .0329(9) Uani d . 1 . . C H12A_3 1.3245 .6860 .2177 .039 Uiso calc R 1 . . H H12B_3 1.3928 .5651 .2441 .039 Uiso calc R 1 . . H C13_3 1.0693(4) .5585(4) .20282(12) .0281(8) Uani d . 1 . . C H13_3 1.1084 .6451 .2113 .034 Uiso calc R 1 . . H C14_3 .9200(4) .5681(4) .20509(13) .0381(10) Uani d . 1 . . C H14A_3 .8910 .5970 .2349 .046 Uiso calc R 1 . . H H14B_3 .8809 .4798 .2003 .046 Uiso calc R 1 . . H C15_3 .8713(5) .6665(5) .16996(14) .0452(11) Uani d . 1 . . C H15A_3 .7732 .6676 .1709 .054 Uiso calc R 1 . . H H15B_3 .9027 .7564 .1769 .054 Uiso calc R 1 . . H C16_3 .9190(4) .6332(4) .12393(13) .0398(10) Uani d . 1 . . C H16A_3 .8893 .7023 .1024 .048 Uiso calc R 1 . . H H16B_3 .8809 .5473 .1155 .048 Uiso calc R 1 . . H C17_3 1.0694(5) .6250(5) .12253(14) .0494(12) Uani d . 1 . . C H17A_3 1.1070 .7134 .1281 .059 Uiso calc R 1 . . H H17B_3 1.1001 .5986 .0926 .059 Uiso calc R 1 . . H C18_3 1.1191(5) .5250(5) .15713(13) .0447(12) Uani d . 1 . . C H18A_3 1.0884 .4351 .1499 .054 Uiso calc R 1 . . H H18B_3 1.2173 .5248 .1564 .054 Uiso calc R 1 . . H C19_3 1.3258(4) .3203(3) .33041(12) .0261(8) Uani d . 1 . . C H19_3 1.3190 .2464 .3091 .031 Uiso calc R 1 . . H C20_3 1.4709(4) .3513(4) .33728(13) .0319(9) Uani d . 1 . . C H20A_3 1.4784 .4258 .3578 .038 Uiso calc R 1 . . H H20B_3 1.5139 .3783 .3085 .038 Uiso calc R 1 . . H C21_3 1.5403(4) .2300(4) .35653(14) .0393(10) Uani d . 1 . . C H21A_3 1.6339 .2522 .3621 .047 Uiso calc R 1 . . H H21B_3 1.5395 .1583 .3347 .047 Uiso calc R 1 . . H C22_3 1.4728(4) .1811(4) .39987(15) .0431(11) Uani d . 1 . . C H22A_3 1.5147 .0972 .4100 .052 Uiso calc R 1 . . H H22B_3 1.4856 .2474 .4230 .052 Uiso calc R 1 . . H C23_3 1.3256(4) .1584(4) .39423(14) .0386(10) Uani d . 1 . . C H23A_3 1.2836 .1367 .4236 .046 Uiso calc R 1 . . H H23B_3 1.3130 .0816 .3750 .046 Uiso calc R 1 . . H C24_3 1.2573(4) .2799(4) .37368(12) .0305(9) Uani d . 1 . . C H24A_3 1.1631 .2590 .3684 .037 Uiso calc R 1 . . H H24B_3 1.2600 .3542 .3945 .037 Uiso calc R 1 . . H C25_3 .9357(4) .5950(4) .33073(12) .0253(8) Uani d . 1 . . C H25_3 .9480 .6673 .3076 .030 Uiso calc R 1 . . H C26_3 .7888(4) .5688(4) .33811(13) .0306(9) Uani d . 1 . . C H26A_3 .7756 .4955 .3603 .037 Uiso calc R 1 . . H H26B_3 .7493 .5421 .3099 .037 Uiso calc R 1 . . H C27_3 .7210(4) .6933(4) .35447(13) .0346(9) Uani d . 1 . . C H27A_3 .6259 .6742 .3606 .042 Uiso calc R 1 . . H H27B_3 .7272 .7635 .3309 .042 Uiso calc R 1 . . H C28_3 .7835(4) .7433(4) .39659(14) .0390(10) Uani d . 1 . . C H28A_3 .7430 .8291 .4044 .047 Uiso calc R 1 . . H H28B_3 .7654 .6792 .4215 .047 Uiso calc R 1 . . H C29_3 .9331(4) .7609(4) .39000(14) .0366(10) Uani d . 1 . . C H29A_3 .9506 .8352 .3685 .044 Uiso calc R 1 . . H H29B_3 .9720 .7843 .4186 .044 Uiso calc R 1 . . H C30_3 .9996(4) .6363(4) .37310(12) .0297(9) Uani d . 1 . . C H30A_3 1.0953 .6533 .3674 .036 Uiso calc R 1 . . H H30B_3 .9908 .5640 .3959 .036 Uiso calc R 1 . . H P1_4 .64770(9) .42034(8) .04390(3) .0238(2) Uani d . 1 . . P O1_4 .6262(2) .5826(2) .04113(8) .0259(6) Uani d . 1 . . O O2_4 .6781(2) .2573(2) .04599(9) .0283(6) Uani d . 1 . . O O3_4 .7900(2) .4404(2) .01966(9) .0281(6) Uani d . 1 . . O O4_4 .6239(3) .4254(2) .09703(8) .0290(6) Uani d . 1 . . O O5_4 .5167(2) .4004(2) .01584(8) .0272(6) Uani d . 1 . . O C1_4 .5109(4) .6487(4) .05789(12) .0268(8) Uani d . 1 . . C H1_4 .4440 .5814 .0688 .032 Uiso calc R 1 . . H C2_4 .4528(4) .7327(4) .02046(13) .0339(9) Uani d . 1 . . C H2A_4 .4203 .6739 -.0027 .041 Uiso calc R 1 . . H H2B_4 .5230 .7902 .0068 .041 Uiso calc R 1 . . H C3_4 .3386(4) .8187(4) .03727(15) .0386(10) Uani d . 1 . . C H3A_4 .3063 .8755 .0125 .046 Uiso calc R 1 . . H H3B_4 .2644 .7612 .0481 .046 Uiso calc R 1 . . H C4_4 .3821(4) .9051(4) .07448(15) .0442(11) Uani d . 1 . . C H4A_4 .3057 .9576 .0854 .053 Uiso calc R 1 . . H H4B_4 .4514 .9677 .0631 .053 Uiso calc R 1 . . H C5_4 .4367(5) .8204(5) .11287(15) .0468(12) Uani d . 1 . . C H5A_4 .4681 .8788 .1363 .056 Uiso calc R 1 . . H H5B_4 .3653 .7632 .1259 .056 Uiso calc R 1 . . H C6_4 .5515(4) .7340(4) .09638(13) .0328(9) Uani d . 1 . . C H6A_4 .6268 .7916 .0866 .039 Uiso calc R 1 . . H H6B_4 .5816 .6758 .1212 .039 Uiso calc R 1 . . H C7_4 .8036(4) .1908(3) .04427(13) .0271(8) Uani d . 1 . . C H7_4 .8539 .2213 .0168 .033 Uiso calc R 1 . . H C8_4 .8867(4) .2142(4) .08411(13) .0326(9) Uani d . 1 . . C H8A_4 .8360 .1878 .1115 .039 Uiso calc R 1 . . H H8B_4 .9079 .3097 .0856 .039 Uiso calc R 1 . . H C9_4 1.0155(4) .1344(4) .08149(16) .0424(11) Uani d . 1 . . C H9A_4 1.0695 .1656 .0554 .051 Uiso calc R 1 . . H H9B_4 1.0673 .1485 .1085 .051 Uiso calc R 1 . . H C10_4 .9856(5) -.0128(4) .07766(16) .0491(12) Uani d . 1 . . C H10A_4 1.0699 -.0622 .0743 .059 Uiso calc R 1 . . H H10B_4 .9399 -.0458 .1052 .059 Uiso calc R 1 . . H C11_4 .8992(5) -.0380(4) .03828(16) .0450(12) Uani d . 1 . . C H11A_4 .8763 -.1333 .0378 .054 Uiso calc R 1 . . H H11B_4 .9489 -.0147 .0104 .054 Uiso calc R 1 . . H C12_4 .7716(4) .0445(4) .04089(14) .0350(10) Uani d . 1 . . C H12A_4 .7191 .0306 .0141 .042 Uiso calc R 1 . . H H12B_4 .7174 .0148 .0672 .042 Uiso calc R 1 . . H C13_4 .8489(4) .5587(3) -.00105(12) .0253(8) Uani d . 1 . . C H13_4 .8341 .6354 .0188 .030 Uiso calc R 1 . . H C14_4 .9959(4) .5322(4) -.00574(13) .0314(9) Uani d . 1 . . C H14A_4 1.0107 .4528 -.0238 .038 Uiso calc R 1 . . H H14B_4 1.0329 .5144 .0240 .038 Uiso calc R 1 . . H C15_4 1.0666(4) .6513(4) -.02803(14) .0379(10) Uani d . 1 . . C H15A_4 1.1621 .6311 -.0321 .045 Uiso calc R 1 . . H H15B_4 1.0582 .7289 -.0088 .045 Uiso calc R 1 . . H C16_4 1.0065(4) .6843(5) -.07334(14) .0441(11) Uani d . 1 . . C H16A_4 1.0496 .7650 -.0865 .053 Uiso calc R 1 . . H H16B_4 1.0240 .6105 -.0936 .053 Uiso calc R 1 . . H C17_4 .8581(4) .7071(4) -.06915(14) .0389(10) Uani d . 1 . . C H17A_4 .8215 .7208 -.0991 .047 Uiso calc R 1 . . H H17B_4 .8410 .7883 -.0522 .047 Uiso calc R 1 . . H C18_4 .7881(4) .5892(4) -.04553(12) .0309(9) Uani d . 1 . . C H18A_4 .6928 .6098 -.0411 .037 Uiso calc R 1 . . H H18B_4 .7954 .5104 -.0643 .037 Uiso calc R 1 . . H C19_4 .4622(4) .2782(3) -.00060(12) .0245(8) Uani d . 1 . . C H19_4 .4761 .2050 .0219 .029 Uiso calc R 1 . . H C20_4 .5301(4) .2424(4) -.04413(12) .0320(9) Uani d . 1 . . C H20A_4 .6253 .2250 -.0391 .038 Uiso calc R 1 . . H H20B_4 .5236 .3179 -.0657 .038 Uiso calc R 1 . . H C21_4 .4666(4) .1200(4) -.06321(14) .0388(10) Uani d . 1 . . C H21A_4 .5080 .1025 -.0926 .047 Uiso calc R 1 . . H H21B_4 .4831 .0422 -.0434 .047 Uiso calc R 1 . . H C22_4 .3176(4) .1381(5) -.06818(15) .0443(11) Uani d . 1 . . C H22A_4 .2784 .0545 -.0783 .053 Uiso calc R 1 . . H H22B_4 .3014 .2081 -.0911 .053 Uiso calc R 1 . . H C23_4 .2502(4) .1764(4) -.02440(13) .0364(10) Uani d . 1 . . C H23A_4 .1550 .1939 -.0293 .044 Uiso calc R 1 . . H H23B_4 .2569 .1019 -.0025 .044 Uiso calc R 1 . . H C24_4 .3146(4) .2994(4) -.00608(12) .0278(8) Uani d . 1 . . C H24A_4 .3001 .3761 -.0266 .033 Uiso calc R 1 . . H H24B_4 .2727 .3194 .0230 .033 Uiso calc R 1 . . H C25_4 .5764(4) .3212(4) .12723(12) .0263(8) Uani d . 1 . . C H25_4 .6221 .2365 .1197 .032 Uiso calc R 1 . . H C26_4 .4298(4) .3024(5) .12387(14) .0399(10) Uani d . 1 . . C H26A_4 .4099 .2697 .0941 .048 Uiso calc R 1 . . H H26B_4 .3849 .3890 .1272 .048 Uiso calc R 1 . . H C27_4 .3755(5) .2046(5) .15918(15) .0494(12) Uani d . 1 . . C H27A_4 .2777 .2003 .1571 .059 Uiso calc R 1 . . H H27B_4 .4113 .1153 .1533 .059 Uiso calc R 1 . . H C28_4 .4103(4) .2419(4) .20519(14) .0412(11) Uani d . 1 . . C H28A_4 .3795 .1721 .2268 .049 Uiso calc R 1 . . H H28B_4 .3658 .3260 .2128 .049 Uiso calc R 1 . . H C29_4 .5582(5) .2582(5) .20774(15) .0596(14) Uani d . 1 . . C H29A_4 .6014 .1713 .2032 .072 Uiso calc R 1 . . H H29B_4 .5803 .2875 .2378 .072 Uiso calc R 1 . . H C30_4 .6129(5) .3588(5) .17307(14) .0587(15) Uani d . 1 . . C H30A_4 .5768 .4478 .1793 .070 Uiso calc R 1 . . H H30B_4 .7107 .3631 .1749 .070 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 P1_1 .0183(5) .0247(5) .0271(5) .0011(4) .0008(4) .0009(4) O1_1 .0169(14) .0258(14) .0323(14) .0002(10) .0005(11) .0064(11) O2_1 .0162(13) .0242(13) .0327(14) .0029(10) .0012(11) -.0002(11) O3_1 .0216(14) .0334(15) .0273(14) -.0032(11) .0002(11) .0013(11) O4_1 .0213(14) .0283(14) .0329(14) .0045(11) -.0034(11) -.0032(11) O5_1 .0204(14) .0230(13) .0388(15) .0012(10) .0028(11) .0065(11) C1_1 .027(2) .0213(19) .031(2) .0064(15) .0021(16) .0011(15) C2_1 .034(2) .032(2) .041(2) .0075(17) -.0081(19) -.0070(18) C3_1 .047(3) .051(3) .045(3) .013(2) -.019(2) -.004(2) C4_1 .035(3) .042(3) .061(3) .014(2) -.014(2) -.001(2) C5_1 .035(2) .032(2) .047(3) .0099(18) -.0011(19) -.0072(19) C6_1 .032(2) .036(2) .034(2) .0094(18) .0009(18) -.0013(18) C7_1 .025(2) .0219(19) .030(2) .0039(15) -.0022(16) .0003(15) C8_1 .018(2) .042(2) .040(2) .0044(17) -.0030(17) -.0054(18) C9_1 .025(2) .053(3) .040(2) .0116(19) -.0019(18) .001(2) C10_1 .037(3) .047(3) .053(3) .022(2) .003(2) -.004(2) C11_1 .046(3) .031(2) .055(3) .0094(19) -.001(2) -.008(2) C12_1 .025(2) .035(2) .040(2) .0010(17) -.0032(18) -.0042(18) C13_1 .021(2) .032(2) .032(2) .0019(16) .0037(16) .0042(16) C14_1 .058(3) .031(2) .033(2) .002(2) .004(2) .0037(18) C15_1 .046(3) .034(2) .045(3) -.0098(19) .002(2) .0097(19) C16_1 .038(3) .049(3) .033(2) .007(2) .0067(19) .016(2) C17_1 .061(3) .058(3) .030(2) .000(2) .011(2) -.003(2) C18_1 .046(3) .046(3) .037(2) -.008(2) .001(2) -.002(2) C19_1 .020(2) .027(2) .0263(19) -.0004(15) -.0005(15) .0005(15) C20_1 .034(2) .026(2) .034(2) .0031(17) .0001(18) .0021(16) C21_1 .038(3) .026(2) .044(2) -.0034(17) -.0001(19) .0029(18) C22_1 .044(3) .034(2) .041(2) -.0053(19) .007(2) .0114(19) C23_1 .033(2) .043(2) .030(2) -.0005(18) .0053(18) .0037(18) C24_1 .034(2) .029(2) .026(2) -.0003(17) -.0004(17) .0010(16) C25_1 .026(2) .027(2) .027(2) .0033(16) -.0020(16) -.0012(16) C26_1 .030(2) .027(2) .034(2) .0081(16) -.0029(17) -.0016(16) C27_1 .039(3) .027(2) .045(2) -.0003(18) -.0037(19) -.0078(18) C28_1 .045(3) .044(3) .043(3) -.001(2) -.014(2) -.010(2) C29_1 .043(3) .041(3) .041(2) .006(2) -.017(2) -.0028(19) C30_1 .035(2) .033(2) .031(2) .0035(17) -.0040(18) .0000(17) P1_2 .0197(5) .0234(5) .0285(5) .0008(4) .0008(4) -.0006(4) O1_2 .0184(14) .0274(14) .0317(14) .0006(10) -.0027(11) -.0077(11) O2_2 .0187(14) .0212(13) .0404(15) -.0032(10) .0009(11) .0029(11) O3_2 .0209(14) .0366(15) .0309(15) .0044(11) .0028(11) -.0006(12) O4_2 .0230(14) .0261(14) .0350(15) -.0043(11) -.0017(11) .0050(11) O5_2 .0211(14) .0261(14) .0375(15) -.0016(10) .0021(11) -.0063(11) C1_2 .024(2) .0217(19) .034(2) -.0006(15) -.0004(16) -.0051(15) C2_2 .030(2) .031(2) .040(2) -.0071(17) -.0076(18) .0041(17) C3_2 .050(3) .045(3) .046(3) -.006(2) -.019(2) -.001(2) C4_2 .030(2) .036(2) .069(3) -.0121(18) -.011(2) .000(2) C5_2 .036(3) .038(2) .047(3) -.0118(19) .002(2) .005(2) C6_2 .029(2) .040(2) .035(2) -.0045(18) -.0001(18) -.0006(18) C7_2 .023(2) .024(2) .034(2) -.0033(15) -.0019(16) -.0012(16) C8_2 .019(2) .042(2) .046(2) .0002(17) -.0030(18) .0054(19) C9_2 .029(2) .059(3) .049(3) -.013(2) .000(2) -.006(2) C10_2 .036(3) .044(3) .062(3) -.020(2) .001(2) -.001(2) C11_2 .047(3) .032(2) .060(3) -.006(2) .002(2) .005(2) C12_2 .031(2) .029(2) .042(2) -.0031(17) -.0056(18) .0052(18) C13_2 .028(2) .032(2) .028(2) -.0024(16) .0049(16) -.0049(16) C14_2 .064(3) .036(2) .032(2) .009(2) .004(2) -.0030(18) C15_2 .061(3) .046(3) .044(3) .015(2) .000(2) -.011(2) C16_2 .040(3) .054(3) .034(2) -.004(2) .003(2) -.011(2) C17_2 .080(4) .066(4) .035(3) .014(3) .019(3) .004(2) C18_2 .078(4) .056(3) .033(3) .030(3) .007(2) .008(2) C19_2 .021(2) .028(2) .030(2) .0019(15) .0002(16) -.0039(16) C20_2 .032(2) .027(2) .031(2) .0022(16) -.0043(17) .0001(16) C21_2 .043(3) .025(2) .039(2) .0056(18) -.0030(19) -.0050(17) C22_2 .048(3) .035(2) .040(2) .007(2) .009(2) -.0100(19) C23_2 .038(3) .038(2) .034(2) -.0032(19) .0116(19) -.0005(18) C24_2 .032(2) .025(2) .031(2) -.0002(16) -.0013(17) -.0009(16) C25_2 .021(2) .024(2) .033(2) .0037(15) -.0001(16) .0038(16) C26_2 .035(2) .028(2) .035(2) -.0044(17) .0022(18) .0016(17) C27_2 .038(3) .027(2) .051(3) .0030(18) .002(2) .0087(19) C28_2 .051(3) .047(3) .053(3) .007(2) -.012(2) .012(2) C29_2 .045(3) .045(3) .046(3) .004(2) -.020(2) .000(2) C30_2 .033(2) .033(2) .032(2) -.0001(17) -.0045(17) .0019(17) P1_3 .0237(5) .0198(5) .0288(5) -.0003(4) -.0026(4) .0014(4) O1_3 .0250(15) .0213(13) .0355(15) -.0014(10) -.0090(11) .0004(11) O2_3 .0225(14) .0203(13) .0342(14) -.0029(10) -.0006(11) .0010(11) O3_3 .0358(16) .0187(13) .0277(14) .0051(11) -.0022(12) .0010(10) O4_3 .0287(15) .0206(13) .0325(14) -.0029(10) .0043(11) -.0004(11) O5_3 .0272(15) .0179(13) .0422(16) -.0023(10) -.0123(12) .0053(11) C1_3 .024(2) .025(2) .028(2) .0000(15) -.0044(16) -.0017(15) C2_3 .034(2) .030(2) .036(2) -.0047(17) .0049(18) -.0048(17) C3_3 .047(3) .051(3) .041(3) -.009(2) .003(2) -.020(2) C4_3 .037(3) .035(2) .062(3) -.0140(19) .001(2) -.014(2) C5_3 .035(3) .038(2) .045(3) -.0108(19) .001(2) .0014(19) C6_3 .034(2) .029(2) .031(2) -.0045(17) -.0019(17) -.0013(16) C7_3 .029(2) .0210(19) .030(2) -.0029(15) -.0034(16) -.0014(15) C8_3 .037(2) .020(2) .044(2) -.0011(17) .0074(19) -.0034(17) C9_3 .055(3) .024(2) .042(2) -.0147(19) -.006(2) -.0017(18) C10_3 .038(3) .035(2) .056(3) -.0161(19) -.003(2) .004(2) C11_3 .026(2) .050(3) .057(3) -.0097(19) .001(2) -.002(2) C12_3 .031(2) .028(2) .040(2) -.0036(17) .0036(18) -.0054(17) C13_3 .035(2) .0203(19) .029(2) -.0031(16) -.0056(17) .0050(15) C14_3 .031(2) .052(3) .031(2) .0033(19) -.0023(18) .0048(19) C15_3 .041(3) .055(3) .040(2) .012(2) -.014(2) .000(2) C16_3 .051(3) .035(2) .033(2) -.008(2) -.013(2) .0077(18) C17_3 .056(3) .062(3) .029(2) .003(2) .001(2) .013(2) C18_3 .047(3) .054(3) .033(2) .018(2) .007(2) .005(2) C19_3 .028(2) .0200(19) .031(2) -.0002(15) -.0048(16) .0010(15) C20_3 .026(2) .037(2) .033(2) -.0027(17) -.0034(17) .0019(17) C21_3 .033(3) .039(2) .046(3) .0032(18) -.006(2) -.0017(19) C22_3 .038(3) .044(3) .047(3) .006(2) -.013(2) .010(2) C23_3 .041(3) .040(2) .034(2) -.0008(19) -.0050(19) .0112(18) C24_3 .025(2) .034(2) .032(2) .0021(16) -.0014(17) .0019(17) C25_3 .027(2) .025(2) .0236(19) .0016(15) -.0023(15) -.0003(15) C26_3 .027(2) .034(2) .031(2) -.0083(17) -.0025(17) -.0013(17) C27_3 .027(2) .041(2) .035(2) -.0006(18) .0041(18) .0018(18) C28_3 .041(3) .040(2) .036(2) .0019(19) .0087(19) -.0074(19) C29_3 .041(3) .034(2) .035(2) -.0037(18) .0004(19) -.0095(18) C30_3 .032(2) .027(2) .030(2) -.0035(16) -.0036(17) .0001(16) P1_4 .0226(5) .0201(5) .0285(5) .0015(4) .0008(4) .0022(4) O1_4 .0236(14) .0191(13) .0344(14) .0024(10) .0069(11) .0024(11) O2_4 .0234(15) .0225(14) .0389(15) .0036(11) -.0028(11) .0027(11) O3_4 .0234(15) .0215(13) .0387(15) .0005(10) .0074(12) .0025(11) O4_4 .0374(16) .0201(13) .0293(14) -.0031(11) .0004(12) .0009(11) O5_4 .0256(15) .0226(13) .0336(14) .0041(11) -.0055(11) -.0021(11) C1_4 .026(2) .026(2) .0282(19) .0058(15) .0019(16) .0007(15) C2_4 .038(2) .028(2) .036(2) .0079(17) -.0014(18) .0002(17) C3_4 .032(2) .032(2) .051(3) .0100(18) -.006(2) .000(2) C4_4 .037(3) .037(2) .059(3) .0152(19) -.002(2) -.010(2) C5_4 .046(3) .050(3) .046(3) .012(2) -.003(2) -.021(2) C6_4 .029(2) .033(2) .036(2) .0052(17) -.0037(17) -.0046(17) C7_4 .025(2) .022(2) .035(2) .0054(15) .0000(16) .0019(16) C8_4 .035(2) .027(2) .036(2) .0042(17) -.0027(18) -.0006(17) C9_4 .025(2) .044(3) .058(3) .0064(19) -.005(2) -.001(2) C10_4 .041(3) .043(3) .063(3) .022(2) -.002(2) .003(2) C11_4 .053(3) .027(2) .056(3) .016(2) .003(2) -.006(2) C12_4 .044(3) .022(2) .039(2) .0068(18) -.0081(19) -.0027(17) C13_4 .027(2) .0198(19) .029(2) .0001(15) .0027(16) .0001(15) C14_4 .022(2) .035(2) .037(2) -.0015(16) .0055(17) -.0055(18) C15_4 .028(2) .041(2) .045(3) -.0056(18) .0075(19) -.0051(19) C16_4 .034(3) .052(3) .045(3) -.010(2) .012(2) .007(2) C17_4 .043(3) .040(2) .033(2) -.0076(19) .0042(19) .0090(19) C18_4 .027(2) .037(2) .029(2) -.0011(17) .0005(17) -.0012(17) C19_4 .026(2) .0208(19) .027(2) -.0015(15) -.0039(16) .0000(15) C20_4 .030(2) .035(2) .031(2) .0009(17) .0004(17) -.0011(17) C21_4 .039(3) .044(3) .034(2) .0054(19) -.0039(19) -.0143(19) C22_4 .042(3) .050(3) .042(3) -.002(2) -.010(2) -.015(2) C23_4 .027(2) .043(3) .039(2) -.0019(18) -.0075(18) .0033(19) C24_4 .024(2) .029(2) .030(2) .0034(16) -.0014(16) .0023(16) C25_4 .029(2) .0236(19) .0252(19) .0020(15) .0016(16) .0059(15) C26_4 .030(2) .057(3) .032(2) -.005(2) .0006(18) .002(2) C27_4 .043(3) .064(3) .041(3) -.017(2) .015(2) -.002(2) C28_4 .045(3) .043(3) .035(2) .003(2) .012(2) .0031(19) C29_4 .068(4) .078(4) .032(3) -.014(3) -.003(2) .017(2) C30_4 .061(3) .083(4) .032(3) -.038(3) -.010(2) .012(2) 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 P1_1 O4_1 . 1.602(3) no P1_1 O5_1 . 1.607(2) no P1_1 O3_1 . 1.611(3) no P1_1 O1_1 . 1.653(2) no P1_1 O2_1 . 1.675(2) no O1_1 C1_1 . 1.443(4) no O2_1 C7_1 . 1.440(4) no O3_1 C13_1 . 1.449(4) no O4_1 C25_1 . 1.452(4) no O5_1 C19_1 . 1.443(4) no C1_1 C6_1 . 1.510(5) no C1_1 C2_1 . 1.514(5) no C1_1 H1_1 . 1.000 no C2_1 C3_1 . 1.521(5) no C2_1 H2A_1 . .990 no C2_1 H2B_1 . .990 no C3_1 C4_1 . 1.519(6) no C3_1 H3A_1 . .990 no C3_1 H3B_1 . .990 no C4_1 C5_1 . 1.523(6) no C4_1 H4A_1 . .990 no C4_1 H4B_1 . .990 no C5_1 C6_1 . 1.523(5) no C5_1 H5A_1 . .990 no C5_1 H5B_1 . .990 no C6_1 H6A_1 . .990 no C6_1 H6B_1 . .990 no C7_1 C8_1 . 1.510(5) no C7_1 C12_1 . 1.514(5) no C7_1 H7_1 . 1.000 no C8_1 C9_1 . 1.527(5) no C8_1 H8A_1 . .990 no C8_1 H8B_1 . .990 no C9_1 C10_1 . 1.512(6) no C9_1 H9A_1 . .990 no C9_1 H9B_1 . .990 no C10_1 C11_1 . 1.521(6) no C10_1 H10A_1 . .990 no C10_1 H10B_1 . .990 no C11_1 C12_1 . 1.521(5) no C11_1 H11A_1 . .990 no C11_1 H11B_1 . .990 no C12_1 H12A_1 . .990 no C12_1 H12B_1 . .990 no C13_1 C18_1 . 1.491(6) no C13_1 C14_1 . 1.509(5) no C13_1 H13_1 . 1.000 no C14_1 C15_1 . 1.528(6) no C14_1 H14A_1 . .990 no C14_1 H14B_1 . .990 no C15_1 C16_1 . 1.504(6) no C15_1 H15A_1 . .990 no C15_1 H15B_1 . .990 no C16_1 C17_1 . 1.515(6) no C16_1 H16A_1 . .990 no C16_1 H16B_1 . .990 no C17_1 C18_1 . 1.527(6) no C17_1 H17A_1 . .990 no C17_1 H17B_1 . .990 no C18_1 H18A_1 . .990 no C18_1 H18B_1 . .990 no C19_1 C24_1 . 1.510(5) no C19_1 C20_1 . 1.519(5) no C19_1 H19_1 . 1.000 no C20_1 C21_1 . 1.527(5) no C20_1 H20A_1 . .990 no C20_1 H20B_1 . .990 no C21_1 C22_1 . 1.516(6) no C21_1 H21A_1 . .990 no C21_1 H21B_1 . .990 no C22_1 C23_1 . 1.511(5) no C22_1 H22A_1 . .990 no C22_1 H22B_1 . .990 no C23_1 C24_1 . 1.526(5) no C23_1 H23A_1 . .990 no C23_1 H23B_1 . .990 no C24_1 H24A_1 . .990 no C24_1 H24B_1 . .990 no C25_1 C26_1 . 1.514(5) no C25_1 C30_1 . 1.526(5) no C25_1 H25_1 . 1.000 no C26_1 C27_1 . 1.536(6) no C26_1 H26A_1 . .990 no C26_1 H26B_1 . .990 no C27_1 C28_1 . 1.518(6) no C27_1 H27A_1 . .990 no C27_1 H27B_1 . .990 no C28_1 C29_1 . 1.519(6) no C28_1 H28A_1 . .990 no C28_1 H28B_1 . .990 no C29_1 C30_1 . 1.531(6) no C29_1 H29A_1 . .990 no C29_1 H29B_1 . .990 no C30_1 H30A_1 . .990 no C30_1 H30B_1 . .990 no P1_2 O5_2 . 1.603(3) no P1_2 O4_2 . 1.605(3) no P1_2 O3_2 . 1.606(3) no P1_2 O1_2 . 1.654(3) no P1_2 O2_2 . 1.669(3) no O1_2 C1_2 . 1.435(4) no O2_2 C7_2 . 1.435(4) no O3_2 C13_2 . 1.459(4) no O4_2 C25_2 . 1.444(4) no O5_2 C19_2 . 1.449(4) no C1_2 C6_2 . 1.507(5) no C1_2 C2_2 . 1.515(5) no C1_2 H1_2 . 1.000 no C2_2 C3_2 . 1.516(6) no C2_2 H2A_2 . .990 no C2_2 H2B_2 . .990 no C3_2 C4_2 . 1.511(6) no C3_2 H3A_2 . .990 no C3_2 H3B_2 . .990 no C4_2 C5_2 . 1.523(6) no C4_2 H4A_2 . .990 no C4_2 H4B_2 . .990 no C5_2 C6_2 . 1.528(6) no C5_2 H5A_2 . .990 no C5_2 H5B_2 . .990 no C6_2 H6A_2 . .990 no C6_2 H6B_2 . .990 no C7_2 C8_2 . 1.509(5) no C7_2 C12_2 . 1.522(5) no C7_2 H7_2 . 1.000 no C8_2 C9_2 . 1.537(6) no C8_2 H8A_2 . .990 no C8_2 H8B_2 . .990 no C9_2 C10_2 . 1.510(6) no C9_2 H9A_2 . .990 no C9_2 H9B_2 . .990 no C10_2 C11_2 . 1.539(6) no C10_2 H10A_2 . .990 no C10_2 H10B_2 . .990 no C11_2 C12_2 . 1.526(6) no C11_2 H11A_2 . .990 no C11_2 H11B_2 . .990 no C12_2 H12A_2 . .990 no C12_2 H12B_2 . .990 no C13_2 C18_2 . 1.498(5) no C13_2 C14_2 . 1.509(5) no C13_2 H13_2 . 1.000 no C14_2 C15_2 . 1.518(6) no C14_2 H14A_2 . .990 no C14_2 H14B_2 . .990 no C15_2 C16_2 . 1.499(6) no C15_2 H15A_2 . .990 no C15_2 H15B_2 . .990 no C16_2 C17_2 . 1.505(6) no C16_2 H16A_2 . .990 no C16_2 H16B_2 . .990 no C17_2 C18_2 . 1.525(6) no C17_2 H17A_2 . .990 no C17_2 H17B_2 . .990 no C18_2 H18A_2 . .990 no C18_2 H18B_2 . .990 no C19_2 C20_2 . 1.517(5) no C19_2 C24_2 . 1.521(5) no C19_2 H19_2 . 1.000 no C20_2 C21_2 . 1.519(5) no C20_2 H20A_2 . .990 no C20_2 H20B_2 . .990 no C21_2 C22_2 . 1.526(6) no C21_2 H21A_2 . .990 no C21_2 H21B_2 . .990 no C22_2 C23_2 . 1.531(5) no C22_2 H22A_2 . .990 no C22_2 H22B_2 . .990 no C23_2 C24_2 . 1.521(5) no C23_2 H23A_2 . .990 no C23_2 H23B_2 . .990 no C24_2 H24A_2 . .990 no C24_2 H24B_2 . .990 no C25_2 C30_2 . 1.514(5) no C25_2 C26_2 . 1.525(5) no C25_2 H25_2 . 1.000 no C26_2 C27_2 . 1.533(6) no C26_2 H26A_2 . .990 no C26_2 H26B_2 . .990 no C27_2 C28_2 . 1.515(6) no C27_2 H27A_2 . .990 no C27_2 H27B_2 . .990 no C28_2 C29_2 . 1.534(6) no C28_2 H28A_2 . .990 no C28_2 H28B_2 . .990 no C29_2 C30_2 . 1.530(6) no C29_2 H29A_2 . .990 no C29_2 H29B_2 . .990 no C30_2 H30A_2 . .990 no C30_2 H30B_2 . .990 no P1_3 O5_3 . 1.602(3) no P1_3 O3_3 . 1.607(3) no P1_3 O4_3 . 1.607(3) no P1_3 O1_3 . 1.651(2) no P1_3 O2_3 . 1.673(2) no O1_3 C1_3 . 1.438(4) no O2_3 C7_3 . 1.433(4) no O3_3 C13_3 . 1.460(4) no O4_3 C25_3 . 1.447(4) no O5_3 C19_3 . 1.452(4) no C1_3 C2_3 . 1.509(5) no C1_3 C6_3 . 1.516(5) no C1_3 H1_3 . 1.000 no C2_3 C3_3 . 1.528(6) no C2_3 H2A_3 . .990 no C2_3 H2B_3 . .990 no C3_3 C4_3 . 1.526(6) no C3_3 H3A_3 . .990 no C3_3 H3B_3 . .990 no C4_3 C5_3 . 1.513(6) no C4_3 H4A_3 . .990 no C4_3 H4B_3 . .990 no C5_3 C6_3 . 1.521(5) no C5_3 H5A_3 . .990 no C5_3 H5B_3 . .990 no C6_3 H6A_3 . .990 no C6_3 H6B_3 . .990 no C7_3 C12_3 . 1.514(5) no C7_3 C8_3 . 1.528(5) no C7_3 H7_3 . 1.000 no C8_3 C9_3 . 1.528(6) no C8_3 H8A_3 . .990 no C8_3 H8B_3 . .990 no C9_3 C10_3 . 1.507(6) no C9_3 H9A_3 . .990 no C9_3 H9B_3 . .990 no C10_3 C11_3 . 1.517(6) no C10_3 H10A_3 . .990 no C10_3 H10B_3 . .990 no C11_3 C12_3 . 1.534(5) no C11_3 H11A_3 . .990 no C11_3 H11B_3 . .990 no C12_3 H12A_3 . .990 no C12_3 H12B_3 . .990 no C13_3 C18_3 . 1.501(5) no C13_3 C14_3 . 1.509(5) no C13_3 H13_3 . 1.000 no C14_3 C15_3 . 1.521(6) no C14_3 H14A_3 . .990 no C14_3 H14B_3 . .990 no C15_3 C16_3 . 1.503(6) no C15_3 H15A_3 . .990 no C15_3 H15B_3 . .990 no C16_3 C17_3 . 1.519(6) no C16_3 H16A_3 . .990 no C16_3 H16B_3 . .990 no C17_3 C18_3 . 1.524(6) no C17_3 H17A_3 . .990 no C17_3 H17B_3 . .990 no C18_3 H18A_3 . .990 no C18_3 H18B_3 . .990 no C19_3 C24_3 . 1.506(5) no C19_3 C20_3 . 1.516(5) no C19_3 H19_3 . 1.000 no C20_3 C21_3 . 1.518(6) no C20_3 H20A_3 . .990 no C20_3 H20B_3 . .990 no C21_3 C22_3 . 1.526(6) no C21_3 H21A_3 . .990 no C21_3 H21B_3 . .990 no C22_3 C23_3 . 1.517(6) no C22_3 H22A_3 . .990 no C22_3 H22B_3 . .990 no C23_3 C24_3 . 1.530(5) no C23_3 H23A_3 . .990 no C23_3 H23B_3 . .990 no C24_3 H24A_3 . .990 no C24_3 H24B_3 . .990 no C25_3 C30_3 . 1.512(5) no C25_3 C26_3 . 1.515(5) no C25_3 H25_3 . 1.000 no C26_3 C27_3 . 1.518(5) no C26_3 H26A_3 . .990 no C26_3 H26B_3 . .990 no C27_3 C28_3 . 1.528(6) no C27_3 H27A_3 . .990 no C27_3 H27B_3 . .990 no C28_3 C29_3 . 1.526(6) no C28_3 H28A_3 . .990 no C28_3 H28B_3 . .990 no C29_3 C30_3 . 1.520(5) no C29_3 H29A_3 . .990 no C29_3 H29B_3 . .990 no C30_3 H30A_3 . .990 no C30_3 H30B_3 . .990 no P1_4 O5_4 . 1.602(3) no P1_4 O3_4 . 1.604(3) no P1_4 O4_4 . 1.614(3) no P1_4 O1_4 . 1.652(2) no P1_4 O2_4 . 1.673(2) no O1_4 C1_4 . 1.429(4) no O2_4 C7_4 . 1.433(4) no O3_4 C13_4 . 1.451(4) no O4_4 C25_4 . 1.445(4) no O5_4 C19_4 . 1.454(4) no C1_4 C2_4 . 1.520(5) no C1_4 C6_4 . 1.526(5) no C1_4 H1_4 . 1.000 no C2_4 C3_4 . 1.527(5) no C2_4 H2A_4 . .990 no C2_4 H2B_4 . .990 no C3_4 C4_4 . 1.512(6) no C3_4 H3A_4 . .990 no C3_4 H3B_4 . .990 no C4_4 C5_4 . 1.532(6) no C4_4 H4A_4 . .990 no C4_4 H4B_4 . .990 no C5_4 C6_4 . 1.531(5) no C5_4 H5A_4 . .990 no C5_4 H5B_4 . .990 no C6_4 H6A_4 . .990 no C6_4 H6B_4 . .990 no C7_4 C8_4 . 1.504(5) no C7_4 C12_4 . 1.518(5) no C7_4 H7_4 . 1.000 no C8_4 C9_4 . 1.529(5) no C8_4 H8A_4 . .990 no C8_4 H8B_4 . .990 no C9_4 C10_4 . 1.523(6) no C9_4 H9A_4 . .990 no C9_4 H9B_4 . .990 no C10_4 C11_4 . 1.516(6) no C10_4 H10A_4 . .990 no C10_4 H10B_4 . .990 no C11_4 C12_4 . 1.535(5) no C11_4 H11A_4 . .990 no C11_4 H11B_4 . .990 no C12_4 H12A_4 . .990 no C12_4 H12B_4 . .990 no C13_4 C14_4 . 1.510(5) no C13_4 C18_4 . 1.511(5) no C13_4 H13_4 . 1.000 no C14_4 C15_4 . 1.528(5) no C14_4 H14A_4 . .990 no C14_4 H14B_4 . .990 no C15_4 C16_4 . 1.535(6) no C15_4 H15A_4 . .990 no C15_4 H15B_4 . .990 no C16_4 C17_4 . 1.516(6) no C16_4 H16A_4 . .990 no C16_4 H16B_4 . .990 no C17_4 C18_4 . 1.532(5) no C17_4 H17A_4 . .990 no C17_4 H17B_4 . .990 no C18_4 H18A_4 . .990 no C18_4 H18B_4 . .990 no C19_4 C20_4 . 1.517(5) no C19_4 C24_4 . 1.517(5) no C19_4 H19_4 . 1.000 no C20_4 C21_4 . 1.524(5) no C20_4 H20A_4 . .990 no C20_4 H20B_4 . .990 no C21_4 C22_4 . 1.524(6) no C21_4 H21A_4 . .990 no C21_4 H21B_4 . .990 no C22_4 C23_4 . 1.528(6) no C22_4 H22A_4 . .990 no C22_4 H22B_4 . .990 no C23_4 C24_4 . 1.523(5) no C23_4 H23A_4 . .990 no C23_4 H23B_4 . .990 no C24_4 H24A_4 . .990 no C24_4 H24B_4 . .990 no C25_4 C30_4 . 1.496(6) no C25_4 C26_4 . 1.497(5) no C25_4 H25_4 . 1.000 no C26_4 C27_4 . 1.522(6) no C26_4 H26A_4 . .990 no C26_4 H26B_4 . .990 no C27_4 C28_4 . 1.496(6) no C27_4 H27A_4 . .990 no C27_4 H27B_4 . .990 no C28_4 C29_4 . 1.504(6) no C28_4 H28A_4 . .990 no C28_4 H28B_4 . .990 no C29_4 C30_4 . 1.529(6) no C29_4 H29A_4 . .990 no C29_4 H29B_4 . .990 no C30_4 H30A_4 . .990 no C30_4 H30B_4 . .990 no