#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$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 χ in (1+0.001\cFc²λ³/sin2θ)^-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/[σ²(Fo²)+(0.0718P)²], where P=(Fo²+2Fc²)/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
