#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003746.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_2003746 loop_ _publ_author_name 'Barren, J. P.' 'Bryant, G. L.' 'Garbauskas, M. F.' 'Mahood, J. A.' _publ_section_title ; Bis(2,4-di-tert-butylphenyl) Pentaerythritol Diphosphite ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1636 _journal_page_last 1639 _journal_paper_doi 10.1107/S0108270195000965 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'GE speciality chemicals' _chemical_formula_moiety 'C33 H50 O6 P2' _chemical_formula_sum 'C33 H50 O6 P2' _chemical_formula_weight 604.7 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_type_scat_source IntTabC _cell_angle_alpha 90. _cell_angle_beta 96.89(3) _cell_angle_gamma 90. _cell_formula_units_Z 24 _cell_length_a 78.98(4) _cell_length_b 5.836(3) _cell_length_c 43.68(2) _cell_measurement_reflns_used 33 _cell_measurement_temperature 170 _cell_measurement_theta_max 44.3 _cell_measurement_theta_min 4.1 _cell_volume 19988(17) _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method Wyckoff _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0285 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_number 28386 _diffrn_reflns_theta_max 55 _diffrn_standards_decay_% 5 _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.5 _exptl_absorpt_correction_type none _exptl_crystal_colour clear _exptl_crystal_density_diffrn 1.206 _exptl_crystal_description 'flat needle' _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.303 _refine_diff_density_min -0.340 _refine_ls_extinction_coef 0.000051(4) _refine_ls_extinction_method 'least-squares refinement of \c in (1+0.001\cF~c~^2^\l^3^/sin2\q)^-1/4^' _refine_ls_goodness_of_fit_obs 1.185 _refine_ls_number_parameters 1295 _refine_ls_number_reflns 11299 _refine_ls_R_factor_all 0.0553 _refine_ls_R_factor_obs 0.0423 _refine_ls_shift/esd_max -0.004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0718P)^2^], where P=(Fo^2^+2F~c~^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1185 _refine_ls_wR_factor_obs 0.1099 _reflns_number_observed 9141 _reflns_number_total 11299 _reflns_observed_criterion I>2\s(I) _cod_data_source_file as1091.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(Fo^2^)+(0.0718P)^2^], where P=(Fo^2^+2F~c~^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0718P)^2^], where P=(Fo^2^+2F~c~^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 19987(16) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2003746 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z -x,-y,-z -x,y,1/2-z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P(1A) .0234(1) .0041(1) .0689(1) .032(1) O(1A) .0123(1) -.1805(3) .0473(1) .031(1) O(2A) .0359(1) .1007(3) .0451(1) .033(1) O(3A) .0380(1) -.1630(3) .0878(1) .030(1) C(1A) .0329(1) -.2337(5) .0098(1) .024(1) C(2A) .0213(1) -.3479(5) .0309(1) .027(1) C(3A) .0448(1) -.0606(5) .0278(1) .030(1) C(4A) .0355(1) -.2784(5) .1148(1) .027(1) C(5A) .0198(1) -.3734(5) .1186(1) .033(1) C(6A) .0176(1) -.4944(5) .1450(1) .034(1) C(7A) .0310(1) -.5279(5) .1681(1) .025(1) C(8A) .0468(1) -.4313(5) .1635(1) .023(1) C(9A) .0497(1) -.3065(5) .1373(1) .023(1) C(10A) .0674(1) -.2090(5) .1332(1) .026(1) C(11A) .0745(1) -.3296(5) .1060(1) .030(1) C(12A) .0668(1) .0498(5) .1278(1) .034(1) C(13A) .0802(1) -.2523(6) .1622(1) .033(1) C(14A) .0295(1) -.6616(5) .1978(1) .028(1) C(15A) .0419(1) -.8648(5) .2000(1) .038(1) C(16A) .0341(1) -.5043(6) .2257(1) .051(1) C(17A) .0118(1) -.7593(7) .1990(1) .058(1) P(2A) .0238(1) -.4681(1) -.0538(1) .033(1) O(4A) .0133(1) -.2716(3) -.0381(1) .030(1) O(5A) .0353(1) -.5726(3) -.0236(1) .034(1) O(6A) .0395(1) -.3177(3) -.0656(1) .031(1) C(18A) .0226(1) -.1102(5) -.0172(1) .027(1) C(19A) .0444(1) -.4165(5) -.0019(1) .030(1) C(20A) .0384(1) -.2139(5) -.0945(1) .028(1) C(21A) .0241(1) -.0914(5) -.1057(1) .034(1) C(22A) .0233(1) .0201(5) -.1340(1) .033(1) C(23A) .0368(1) .0100(5) -.1514(1) .026(1) C(24A) .0511(1) -.1184(5) -.1394(1) .026(1) C(25A) .0527(1) -.2296(5) -.1110(1) .024(1) C(26A) .0691(1) -.3546(5) -.0979(1) .027(1) C(27A) .0767(1) -.2407(5) -.0676(1) .035(1) C(28A) .0656(1) -.6085(5) -.0921(1) .038(1) C(29A) .0828(1) -.3423(6) -.1201(1) .038(1) C(30A) .0366(1) .1280(5) -.1829(1) .028(1) C(31A) .0529(1) .2678(6) -.1846(1) .039(1) C(32A) .0351(1) -.0568(5) -.2081(1) .038(1) C(33A) .0215(1) .2941(5) -.1893(1) .040(1) P(1B) .1435(1) .1344(2) .2171(1) .040(1) O(1B) .1534(1) .3188(3) .1980(1) .035(1) O(2B) .1320(1) .0051(3) .1890(1) .040(1) O(3B) .1278(1) .2914(3) .2275(1) .035(1) C(1B) .1333(1) .3112(5) .1503(1) .026(1) C(2B) .1435(1) .4592(5) .1749(1) .030(1) C(3B) .1223(1) .1400(5) .1654(1) .035(1) C(4B) .1287(1) .3956(5) .2564(1) .030(1) C(5B) .1429(1) .5175(5) .2679(1) .036(1) C(6B) .1438(1) .6291(5) .2961(1) .033(1) C(7B) .1302(1) .6176(5) .3134(1) .028(1) C(8B) .1159(1) .4902(5) .3011(1) .026(1) C(9B) .1144(1) .3806(5) .2727(1) .025(1) C(10B) .0979(1) .2578(5) .2592(1) .029(1) C(11B) .0906(1) .3784(6) .2291(1) .039(1) C(12B) .1010(1) .0049(5) .2531(1) .040(1) C(13B) .0841(1) .2694(6) .2812(1) .040(1) C(14B) .1302(1) .7341(5) .3449(1) .027(1) C(15B) .1139(1) .8780(5) .3457(1) .036(1) C(16B) .1310(1) .5502(5) .3700(1) .035(1) C(17B) .1454(1) .8974(5) .3520(1) .038(1) P(2B) .1426(1) .5065(1) .0885(1) .037(1) O(4B) .1536(1) .3353(3) .1121(1) .034(1) O(5B) .1298(1) .6174(3) .1108(1) .038(1) O(6B) .1281(1) .3305(3) .0707(1) .033(1) C(18B) .1447(1) .1815(5) .1305(1) .030(1) C(19B) .1211(1) .4667(5) .1300(1) .034(1) C(20B) .1308(1) .2121(5) .0439(1) .028(1) C(21B) .1467(1) .1225(5) .0405(1) .033(1) C(22B) .1494(1) .0042(5) .0141(1) .033(1) C(23B) .1361(1) -.0314(5) -.0095(1) .025(1) C(24B) .1202(1) .0567(5) -.0049(1) .024(1) C(25B) .1168(1) .1783(5) .0212(1) .024(1) C(26B) .0989(1) .2711(5) .0247(1) .027(1) C(27B) .0921(1) .1600(5) .0530(1) .034(1) C(28B) .0991(1) .5321(5) .0284(1) .039(1) C(29B) .0861(1) .2120(5) -.0036(1) .034(1) C(30B) .1387(1) -.1683(5) -.0385(1) .028(1) C(31B) .1257(1) -.1019(8) -.0657(1) .061(1) C(32B) .1372(1) -.4196(6) -.0320(1) .090(2) C(33B) .1560(1) -.1157(9) -.0490(1) .078(1) P(1C) .1900(1) .6195(2) .2327(1) .040(1) O(1C) .1789(1) .7926(4) .2092(1) .037(1) O(2C) .2030(1) .5133(3) .2103(1) .039(1) O(3C) .2042(1) .7963(3) .2509(1) .036(1) C(1C) .1991(1) .8173(5) .1708(1) .027(1) C(2C) .1877(1) .9462(5) .1906(1) .031(1) C(3C) .2117(1) .6669(5) .1914(1) .035(1) C(4C) .2017(1) .8999(5) .2789(1) .030(1) C(5C) .1867(1) 1.0112(5) .2820(1) .036(1) C(6C) .1843(1) 1.1226(5) .3091(1) .035(1) C(7C) .1972(1) 1.1269(5) .3339(1) .026(1) C(8C) .2123(1) 1.0103(4) .3298(1) .024(1) C(9C) .2152(1) .8973(5) .3029(1) .025(1) C(10C) .2325(1) .7802(5) .2996(1) .027(1) C(11C) .2411(1) .8985(5) .2740(1) .037(1) C(12C) .2301(1) .5250(5) .2921(1) .038(1) C(13C) .2448(1) .7997(6) .3294(1) .038(1) C(14C) .1955(1) 1.2473(5) .3644(1) .027(1) C(15C) .2100(1) 1.4217(5) .3719(1) .036(1) C(16C) .1964(1) 1.0682(6) .3903(1) .044(1) C(17C) .1787(1) 1.3784(6) .3637(1) .043(1) P(2C) .1888(1) .9755(1) .1033(1) .036(1) O(4C) .1790(1) .7974(3) .1233(1) .034(1) O(5C) .2001(1) 1.1156(3) .1305(1) .039(1) O(6C) .2048(1) .8145(3) .0944(1) .033(1) C(18C) .1890(1) .6635(5) .1469(1) .030(1) C(19C) .2098(1) .9906(5) .1552(1) .033(1) C(20C) .2043(1) .6891(5) .0672(1) .029(1) C(21C) .1890(1) .5991(5) .0531(1) .035(1) C(22C) .1887(1) .4754(5) .0260(1) .033(1) C(23C) .2035(1) .4386(5) .0124(1) .028(1) C(24C) .2186(1) .5276(5) .0277(1) .026(1) C(25C) .2196(1) .6502(5) .0551(1) .025(1) C(26C) .2368(1) .7373(5) .0713(1) .028(1) C(27C) .2403(1) .6283(5) .1036(1) .035(1) C(28C) .2369(1) 1.0003(5) .0740(1) .042(1) C(29C) .2517(1) .6698(6) .0535(1) .039(1) C(30C) .2032(1) .2981(5) -.0174(1) .030(1) C(31C) .2196(1) .3272(7) -.0325(1) .058(1) C(32C) .2010(1) .0458(5) -.0098(1) .048(1) C(33C) .1885(1) .3757(6) -.0411(1) .043(1) H(2AA) .0131(1) -.4448(5) .0187(1) .026(7) H(2AB) .0282(1) -.4444(5) .0457(1) .021(6) H(3AA) .0532(1) -.1429(5) .0418(1) .030(7) H(3AB) .0510(1) .0230(5) .0134(1) .028(7) H(5AA) .0107(1) -.3555(5) .1033(1) .031(7) H(6AA) .0069(1) -.5543(5) .1473(1) .036(7) H(8AA) .0559(1) -.4519(5) .1788(1) .018(6) H(11A) .0667(1) -.3078(22) .0875(1) .041(8) H(11B) .0757(2) -.4905(6) .1103(2) .042(9) H(11C) .0854(1) -.2656(18) .1032(2) .029(7) H(12A) .0599(2) .0824(5) .1087(2) .034(7) H(12B) .0782(1) .1062(6) .1270(4) .057(9) H(12C) .0620(2) .1233(5) .1445(2) .058(9) H(13A) .0760(1) -.1839(21) .1798(1) .028(7) H(13B) .0910(1) -.1855(22) .1595(2) .049(8) H(13C) .0816(1) -.4142(6) .1655(2) .031(8) H(15A) .0388(3) -.9679(15) .1831(2) .050(9) H(15B) .0414(2) -.9440(18) .2191(2) .040(8) H(15C) .0533(1) -.8097(6) .1991(4) .072(11) H(16A) .0262(2) -.3779(18) .2246(2) .073(12) H(16B) .0455(1) -.4475(26) .2256(2) .081(12) H(16C) .0333(2) -.5889(10) .2443(1) .054(9) H(17A) .0037(1) -.6364(7) .1985(5) .094(14) H(17B) .0116(1) -.8452(31) .2178(2) .057(9) H(17C) .0088(1) -.8581(29) .1817(3) .107(16) H(2BA) .0147(1) -.0047(5) -.0094(1) .029(7) H(2BB) .0303(1) -.0219(5) -.0283(1) .018(6) H(3BA) .0533(1) -.3414(5) -.0118(1) .026(7) H(3BB) .0499(1) -.5030(5) .0155(1) .037(8) H(5BA) .0149(1) -.0835(5) -.0943(1) .033(7) H(6BA) .0136(1) .1027(5) -.1412(1) .023(7) H(8BA) .0601(1) -.1301(5) -.1512(1) .017(6) H(11D) .0801(2) -.0867(10) -.0717(1) .028(8) H(11E) .0864(1) -.3262(15) -.0587(2) .033(7) H(11F) .0683(1) -.2382(24) -.0535(1) .055(9) H(12D) .0584(2) -.6217(5) -.0760(3) .050(9) H(12E) .0762(1) -.6864(7) -.0861(4) .046(8) H(12F) .0600(2) -.6762(8) -.1107(1) .055(9) H(13D) .0855(2) -.1849(6) -.1236(3) .047(10) H(13E) .0786(1) -.4132(25) -.1393(2) .045(8) H(13F) .0929(1) -.4212(24) -.1111(2) .048(8) H(15D) .0525(1) .3364(22) -.2046(1) .031(7) H(15E) .0626(1) .1687(7) -.1810(4) .047(9) H(15F) .0537(1) .3857(18) -.1691(2) .050(9) H(16D) .0351(2) .0145(6) -.2279(1) .038(8) H(16E) .0246(1) -.1402(18) -.2076(2) .046(9) H(16F) .0445(1) -.1602(16) -.2045(2) .046(9) H(17D) .0218(1) .3643(20) -.2091(2) .026(7) H(17E) .0223(1) .4104(15) -.1736(2) .043(9) H(17F) .0110(1) .2116(7) -.1891(3) .047(9) H(2CA) .1512(1) .5582(5) .1652(1) .028(7) H(2CB) .1358(1) .5555(5) .1848(1) .025(7) H(3CA) .1135(1) .2225(5) .1745(1) .033(7) H(3CB) .1168(1) .0384(5) .1498(1) .040(8) H(5CA) .1522(1) .5253(5) .2565(1) .044(8) H(6CA) .1535(1) .7117(5) .3034(1) .039(8) H(8CA) .1068(1) .4786(5) .3127(1) .019(6) H(11G) .0870(2) .5304(11) .2337(1) .037(8) H(11H) .0810(1) .2933(16) .2195(2) .045(8) H911I) .0992(1) .3867(25) .2154(2) .056(9) H(12G) .1085(2) -.0091(5) .2374(3) .040(8) H(12H) .0904(1) -.0688(8) .2462(3) .058(10) H(12I) .1061(2) -.0666(8) .2717(1) .037(8) H(13G) .0816(2) .4267(6) .2852(3) .037(9) H(13H) .0882(1) .1947(25) .3003(25) .056(9) H(13I) .0740(1) .1939(25) .2720(2) .062(10) H(15G) .1139(1) .9458(21) .3657(1) .029(7) H(15H) .1040(1) .7813(7) .3415(3) .041(8) H(15I) .1135(1) .9967(16) .3304(2) .041(8) H(16G) .1304(2) .6218(5) .3897(1) .035(7) H(16H) .1415(1) .4673(18) .3706(2) .038(8) H(16I) .1216(1) .4463(16) .3657(2) .044(9) H(17G) .1449(1) .9679(20) .3717(2) .034(7) H(17H) .1449(1) 1.0136(16) .3363(2) .045(9) H(17I) .1558(1) .8126(7) .3523(3) .050(9) H(2DA) .1530(1) .0926(5) .1438(1) .037(7) H(2DB) .1379(1) .0759(5) .1171(1) .031(7) H(3DA) .1130(1) .3726(5) .1170(1) .044(8) H(3DB) .1146(1) .5583(5) .1431(1) .029(7) H(5DA) .1557(1) .1423(5) .0562(1) .026(7) H(6DA) .1602(1) -.0527(5) .0121(1) .039(8) H(8DA) .1111(1) .0323(5) -.0202(1) .027(7) H(11J) .0914(2) -.0029(6) .0501(2) .051(10) H(11K) .0810(1) .2205(19) .0552(2) .025(7) H(11L) .0998(1) .1935(22) .0712(1) .037(8) H(12J) .1035(2) .6006(5) .0110(2) .039(8) H(12K) .1062(2) .5729(5) .0469(2) .052(9) H(12L) .0877(1) .5864(6) .0295(4) .066(10) H(13J) .0900(1) .2760(22) -.0217(1) .035(7) H(13K) .0751(1) .0746(22) -.0010(2) .031(7) H(13L) .0852(1) .0486(5) -.0057(2) .037(9) H(15J) .1257(2) .0613(8) -.0684(3) .147(23) H(15K) .1145(1) -.1505(35) -.0618(2) .120(17) H(15L) .1285(2) -.1749(32) -.0841(1) .051(9) H(16J) .1397(3) -.5060(7) -.0496(2) .091(13) H(16K) .1258(1) -.4533(9) -.0277(5) .097(16) H(16L) .1452(2) -.4601(10) -.0145(4) .108(17) H(17J) .1569(1) .0459(11) -.0525(6) .221(33) H(17K) .1571(1) -.1973(34) -.0677(3) .058(9) H(17L) .1649(1) -.1626(40) -.0333(3) .121(17) H(2EA) .1945(1) 1.0525(5) .2039(1) .035(7) H(2EB) .1793(1) 1.0344(5) .1773(1) .034(7) H(3EA) .2185(1) .5779(5) .1786(1) .037(7) H(3EB) .2194(1) .7642(5) .2047(1) .036(7) H(5EA) .1780(1) 1.0116(5) .2656(1) .033(7) H(6EA) .1740(1) 1.1952(5) .3109(1) .045(8) H(8EA) .2210(1) 1.0086(4) .3462(1) .019(6) H(11M) .2432(2) 1.0565(8) .2793(2) .033(8) H(11N) .2337(1) .8893(24) .2549(1) .050(9) H(110) .2517(1) .8237(17) .2717(2) .039(8) H(12M) .2410(1) .4542(8) .2917(4) .058(10) H(12N) .2234(2) .5079(5) .2724(2) .059(10) H(120) .2243(2) .4530(8) .3076(2) .049(9) H(13M) .2472(2) .9583(6) .3339(2) .034(9) H(13N) .2552(1) .7213(22) .3269(1) .034(7) H(130) .2397(1) .7318(23) .3461(1) .042(8) H(15M) .2093(1) 1.4869(20) .3919(2) .037(8) H(15N) .2089(1) 1.5411(15) .3566(2) .044(9) H(150) .2208(1) 1.3462(7) .3717(4) .059(9) H(16M) .1956(2) 1.1434(6) .4096(1) .045(8) H(16N) .2070(1) .9868(20) .3913(3) .061(10) H(160) .1871(1) .9622(18) .3861(2) .060(10) H(17M) .1783(1) 1.4533(25) .3831(2) .040(8) H(17N) .1693(1) 1.2734(7) .3599(4) .073(11) H(170) .1780(1) 1.4909(21) .3475(3) .059(11) H(2FA) .1967(1) .5653(5) .1374(1) .030(7) H(2FB) .1814(1) .5664(5) .1572(1) .039(8) H(3FA) .2149(1) 1.0985(5) .1706(1) .043(8) H(3FB) .2191(1) .9105(5) .1470(1) .032(7) H(5FA) .1790(1) .6220(5) .0620(1) .036(7) H(6FA) .1784(1) .4159(5) .0168(1) .035(7) H(8FA) .2286(1) .5031(5) .0190(1) .045(8) H(11P) .2414(2) .4654(6) .1015(1) .053(10) H(11Q) .2310(1) .6615(24) .1151(1) .057(9) H(11R) .2506(1) .6900(21) .1141(2) .042(8) H(12P) .2350(2) 1.0665(5) .0537(1) .050(9) H(12Q) .2478(1) 1.0502(6) .0840(3) .059(9) H(12R) .2281(1) 1.0481(6) .0859(3) .046(9) H(13P) .2521(1) .5061(6) .0516(6) .028(8) H(13Q) .2622(1) .7240(24) .0643(2) .051(9) H(13R) .2500(1) .7372(22) .0333(2) .045(8) H(15P) .2183(1) .2507(32) -.0521(2) .056(9) H(15Q) .2290(1) .2619(33) -.0194(2) .075(12) H(15R) .2216(2) .4873(8) -.0354(4) .139(21) H(16P) .2003(2) -.0430(7) -.0284(1) .064(10) H(16Q) .1906(1) .0263(7) -.0005(4) .066(11) H(16R) .2105(1) -.0047(10) .0043(3) .079(11) H(17P) .1887(1) .2904(23) -.0598(2) .042(8) H(17Q) .1897(1) .5361(9) -.0452(3) .084(14) H(17R) .1778(1) .3494(29) -.0331(2) .067(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O(1A) P(1A) O(2A) 100.77(9) no O(4A) P(2A) O(5A) 100.79(9) no O(1A) P(1A) O(3A) 101.23(10) no O(4A) P(2A) O(6A) 101.5(10) no O(2A) P(1A) O(3A) 94.67(9) no O(5A) P(2A) O(6A) 94.93(9) no P(1A) O(1A) C(2A) 118.32(14) no P(2A) O(4A) C(18A) 118.60(14) no P(1A) O(2A) C(3A) 119.0(2) no P(2A) O(5A) C(19A) 118.8(2) no P(1A) O(3A) C(4A) 123.02(14) no P(2A) O(6A) C(20A) 123.2(2) no O(1A) C(2A) C(1A) 111.6(2) no O(4A) C(18A) C(1A) 111.2(2) no O(2A) C(3A) C(1A) 112.8(2) no O(5A) C(19A) C(1A) 112.8(2) no C(2A) C(1A) C(3A) 110.9(2) no C(18A) C(1A) C(19A) 110.5(2) no C(18A) C(1A) C(3A) 108.7(2) no C(2A) C(1A) C(19A) 108.8(2) no C(2A) C(1A) C(18A) 112.0(2) no C(3A) C(1A) C(19A) 105.8(2) no O(1B) P(1B) O(2B) 100.48(10) no O(4B) P(2B) O(5B) 100.96(9) no O(1B) P(1B) O(3B) 101.37(11) no O(4B) P(2B) O(6B) 101.75(11) no O(2B) P(1B) O(3B) 95.36(10) no O(5B) P(2B) O(6B) 94.89(10) no P(1B) O(1B) C(2B) 118.8(2) no P(2B) O(4B) C(18B) 118.90(14) no P(1B) O(2B) C(3B) 119.2(2) no P(2B) O(5B) C(19B) 118.8(2) no P(1B) O(3B) C(4B) 122.3(2) no P(2B) O(6B) C(20B) 122.2(2) no O(1B) C(2B) C(1B) 111.4(2) no O(4B) C(18B) C(1B) 111.6(2) no O(2B) C(3B) C(1B) 112.8(2) no O(5B) C(19B) C(1B) 112.6(2) no C(2B) C(1B) C(3B) 110.1(2) no C(18B) C(1B) C(19B) 110.1(2) no C(18B) C(1B) C(3B) 109.1(2) no C(2B) C(1B) C(19B) 108.4(2) no C(2B) C(1B) C(18B) 112.2(2) no C(3B) C(1B) C(19B) 106.8(2) no O(1C) P(1C) O(2C) 100.84(10) no O(4C) P(2C) O(5C) 100.72(10) no O(1C) P(1C) O(3C) 101.52(10) no O(4C) P(2C) O(6C) 100.98(10) no O(2C) P(1C) O(3C) 95.05(10) no O(5C) P(2C) O(6C) 95.23(10) no P(1C) O(1C) C(2C) 119.1(2) no P(2C) O(4C) C(18C) 118.4(2) no P(1C) O(2C) C(3C) 119.0(2) no P(2C) O(5C) C(19C) 119.3(2) no P(1C) O(3C) C(4C) 122.2(2) no P(2C) O(6C) C(20C) 123.8(2) no O(1C) C(2C) C(1C) 112.1(2) no O(4C) C(18C) C(1C) 111.4(2) no O(2C) C(3C) C(1C) 111.7(2) no O(5C) C(19C) C(1C) 113.1(2) no C(2C) C(1C) C(3C) 109.5(2) no C(18C) C(1C) C(19C) 111.1(2) no C(18C) C(1C) C(3C) 108.3(2) no C(2C) C(1C) C(19C) 108.8(2) no C(2C) C(1C) C(18C) 112.1(2) no C(3C) C(1C) C(19C) 106.7(2) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag P(1A) O(1A) 1.618(2) no P(2A) O(4A) 1.616(2) no P(1A) O(2A) 1.619(2) no P(2A) O(5A) 1.626(2) no P(1A) O(3A) 1.654(2) no P(2A) O(6A) 1.652(2) no O(1A) C(2A) 1.447(3) no O(4A) C(18A) 1.451(3) no O(2A) C(3A) 1.445(3) no O(5A) C(19A) 1.444(3) no O(3A) C(4A) 1.392(3) no O(6A) C(20A) 1.393(3) no C(1A) C(2A) 1.524(3) no C(1A) C(18A) 1.527(3) no C(1A) C(3A) 1.534(3) no C(1A) C(19A) 1.533(3) no P(1B) O(1B) 1.617(2) no P(2B) O(4B) 1.612(2) no P(1B) O(2B) 1.624(2) no P(2B) O(5B) 1.620(2) no P(1B) O(3B) 1.651(2) no P(2B) O(6B) 1.659(2) no O(1B) C(2B) 1.452(3) no O(4B) C(18B) 1.441(3) no O(2B) C(3B) 1.440(3) no O(5B) C(19B) 1.447(3) no O(3B) C(4B) 1.397(3) no O(6B) C(20B) 1.398(3) no C(1B) C(2B) 1.525(3) no C(1B) C(18B) 1.525(3) no C(1B) C(3B) 1.525(4) no C(1B) C(19B) 1.528(4) no P(1C) O(1C) 1.620(2) no P(2C) O(4C) 1.615(2) no P(1C) O(2C) 1.624(2) no P(2C) O(5C) 1.620(2) no P(1C) O(3C) 1.656(2) no P(2C) O(6C) 1.657(2) no O(1C) C(2C) 1.441(3) no O(4C) C(18C) 1.451(3) no O(2C) C(3C) 1.445(3) no O(5C) C(19C) 1.445(3) no O(3C) C(4C) 1.396(3) no O(6C) C(20C) 1.392(3) no C(1C) C(2C) 1.524(3) no C(1C) C(18C) 1.528(3) no C(1C) C(3C) 1.528(3) no C(1C) C(19C) 1.527(4) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054397