#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200384.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_2200384
loop_
_publ_author_name
'Filippou, Alexander, C.'
'Philippopoulos, Athanassios, I.'
'Ziemer, Burkhard'
_publ_section_title
;
cis-Dicarbonylbis[1,2-ethanediylbis(diphenylphosphine)-P,P']tungsten(0)
benzene sesquisolvate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m338
_journal_page_last               m340
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[W (C O)2 (C26 H24 P2)2], 1.5C6 H6'
_chemical_formula_moiety         'C54 H48 O2 P4 W, 1.5C6 H6'
_chemical_formula_sum            'C63 H57 O2 P4 W'
_chemical_formula_weight         1153.82
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.15(2)
_cell_angle_beta                 87.73(2)
_cell_angle_gamma                77.31(2)
_cell_formula_units_Z            4
_cell_length_a                   12.675(2)
_cell_length_b                   18.259(3)
_cell_length_c                   22.864(4)
_cell_measurement_temperature    180(2)
_cell_volume                     5158.1(16)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.486
_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               2200384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 .0567(2) .08281(14) .00638(13) .0207(6) Uani d . 1 . . C
H1A .0912 .0421 -.0208 .025 Uiso calc R 1 . . H
H1B .0054 .0635 .0330 .025 Uiso calc R 1 . . H
C2 -.0045(2) .15016(15) -.02841(13) .0218(6) Uani d . 1 . . C
H2A -.0644 .1360 -.0488 .026 Uiso calc R 1 . . H
H2B .0451 .1658 -.0582 .026 Uiso calc R 1 . . H
C3 .0797(2) .41255(14) .01953(12) .0178(6) Uani d . 1 . . C
H3A .1127 .4481 -.0041 .021 Uiso calc R 1 . . H
H3B .0073 .4133 .0044 .021 Uiso calc R 1 . . H
C4 .0687(2) .43615(13) .08380(12) .0177(6) Uani d . 1 . . C
H4A .0152 .4844 .0880 .021 Uiso calc R 1 . . H
H4B .1391 .4436 .0968 .021 Uiso calc R 1 . . H
C5 .2212(2) .21815(14) .13778(12) .0204(6) Uani d . 1 . . C
C6 .0211(2) .20042(14) .15866(13) .0184(6) Uani d . 1 . . C
C7 .2809(2) .09249(14) -.00053(12) .0193(6) Uani d . 1 . . C
C8 .3761(2) .10931(16) .01877(13) .0260(7) Uani d . 1 . . C
H8 .3771 .1298 .0567 .031 Uiso calc R 1 . . H
C9 .4693(3) .09624(19) -.01714(16) .0354(8) Uani d . 1 . . C
H9 .5336 .1075 -.0033 .042 Uiso calc R 1 . . H
C10 .4699(3) .06689(17) -.07299(15) .0332(7) Uani d . 1 . . C
H10 .5336 .0590 -.0975 .040 Uiso calc R 1 . . H
C11 .3770(3) .04948(16) -.09217(14) .0294(7) Uani d . 1 . . C
H11 .3766 .0287 -.1300 .035 Uiso calc R 1 . . H
C12 .2837(2) .06221(15) -.05641(13) .0257(7) Uani d . 1 . . C
H12 .2201 .0500 -.0703 .031 Uiso calc R 1 . . H
C13 .1974(2) .02836(14) .09817(13) .0220(6) Uani d . 1 . . C
C14 .2278(2) -.04351(15) .07374(15) .0295(7) Uani d . 1 . . C
H14 .2327 -.0493 .0324 .035 Uiso calc R 1 . . H
C15 .2510(3) -.10671(17) .11016(18) .0381(9) Uani d . 1 . . C
H15 .2716 -.1553 .0934 .046 Uiso calc R 1 . . H
C16 .2441(3) -.09905(18) .17042(18) .0405(9) Uani d . 1 . . C
H16 .2591 -.1423 .1949 .049 Uiso calc R 1 . . H
C17 .2154(3) -.02848(18) .19474(16) .0358(8) Uani d . 1 . . C
H17 .2116 -.0230 .2361 .043 Uiso calc R 1 . . H
C18 .1919(2) .03520(16) .15853(14) .0281(7) Uani d . 1 . . C
H18 .1720 .0836 .1756 .034 Uiso calc R 1 . . H
C19 .2981(2) .34186(14) .02100(13) .0206(6) Uani d . 1 . . C
C20 .3365(2) .34696(15) .07702(14) .0249(6) Uani d . 1 . . C
H20 .2995 .3309 .1101 .030 Uiso calc R 1 . . H
C21 .4286(2) .37544(17) .08486(16) .0322(8) Uani d . 1 . . C
H21 .4534 .3793 .1231 .039 Uiso calc R 1 . . H
C22 .4836(3) .39792(17) .03703(17) .0362(8) Uani d . 1 . . C
H22 .5461 .4175 .0423 .043 Uiso calc R 1 . . H
C23 .4478(3) .39197(19) -.01862(17) .0396(8) Uani d . 1 . . C
H23 .4864 .4066 -.0517 .048 Uiso calc R 1 . . H
C24 .3548(3) .36448(18) -.02630(15) .0323(7) Uani d . 1 . . C
H24 .3300 .3613 -.0647 .039 Uiso calc R 1 . . H
C25 .1674(2) .30082(14) -.06597(13) .0209(6) Uani d . 1 . . C
C26 .2468(3) .24288(16) -.09088(14) .0293(7) Uani d . 1 . . C
H26 .2994 .2131 -.0668 .035 Uiso calc R 1 . . H
C27 .2493(3) .22869(18) -.15056(15) .0408(9) Uani d . 1 . . C
H27 .3031 .1888 -.1668 .049 Uiso calc R 1 . . H
C28 .1745(3) .27201(18) -.18664(14) .0414(9) Uani d . 1 . . C
H28 .1774 .2623 -.2274 .050 Uiso calc R 1 . . H
C29 .0963(3) .32897(18) -.16305(14) .0351(8) Uani d . 1 . . C
H29 .0449 .3590 -.1876 .042 Uiso calc R 1 . . H
C30 .0918(3) .34320(15) -.10273(13) .0249(6) Uani d . 1 . . C
H30 .0364 .3823 -.0867 .030 Uiso calc R 1 . . H
C31 -.1257(2) .30292(15) -.02895(13) .0218(6) Uani d . 1 . . C
C32 -.1301(3) .29034(18) -.08864(14) .0313(7) Uani d . 1 . . C
H32 -.0964 .2427 -.1044 .038 Uiso calc R 1 . . H
C33 -.1837(3) .34719(19) -.12579(15) .0393(9) Uani d . 1 . . C
H33 -.1853 .3382 -.1665 .047 Uiso calc R 1 . . H
C34 -.2343(3) .41665(18) -.10284(16) .0390(9) Uani d . 1 . . C
H34 -.2707 .4553 -.1279 .047 Uiso calc R 1 . . H
C35 -.2316(3) .42948(16) -.04326(16) .0323(8) Uani d . 1 . . C
H35 -.2672 .4767 -.0275 .039 Uiso calc R 1 . . H
C36 -.1769(2) .37336(15) -.00637(14) .0249(7) Uani d . 1 . . C
H36 -.1743 .3829 .0342 .030 Uiso calc R 1 . . H
C37 -.1807(2) .19977(14) .05331(13) .0197(6) Uani d . 1 . . C
C38 -.2846(2) .22993(15) .03403(14) .0261(7) Uani d . 1 . . C
H38 -.2944 .2673 .0042 .031 Uiso calc R 1 . . H
C39 -.3734(2) .20602(17) .05780(16) .0336(8) Uani d . 1 . . C
H39 -.4437 .2277 .0447 .040 Uiso calc R 1 . . H
C40 -.3604(3) .15053(18) .10079(16) .0362(8) Uani d . 1 . . C
H40 -.4214 .1339 .1168 .043 Uiso calc R 1 . . H
C41 -.2578(3) .11967(18) .12008(15) .0333(7) Uani d . 1 . . C
H41 -.2482 .0813 .1491 .040 Uiso calc R 1 . . H
C42 -.1693(2) .14455(15) .09729(13) .0244(6) Uani d . 1 . . C
H42 -.0996 .1239 .1116 .029 Uiso calc R 1 . . H
C43 -.1228(2) .40100(15) .14248(12) .0196(6) Uani d . 1 . . C
C44 -.1702(2) .47767(15) .14474(13) .0248(6) Uani d . 1 . . C
H44 -.1258 .5132 .1396 .030 Uiso calc R 1 . . H
C45 -.2808(3) .50274(18) .15430(15) .0350(8) Uani d . 1 . . C
H45 -.3116 .5551 .1555 .042 Uiso calc R 1 . . H
C46 -.3460(3) .45221(19) .16202(15) .0365(8) Uani d . 1 . . C
H46 -.4219 .4695 .1682 .044 Uiso calc R 1 . . H
C47 -.3005(3) .37595(19) .16080(15) .0341(8) Uani d . 1 . . C
H47 -.3454 .3409 .1667 .041 Uiso calc R 1 . . H
C48 -.1898(2) .35059(16) .15104(14) .0265(7) Uani d . 1 . . C
H48 -.1594 .2982 .1502 .032 Uiso calc R 1 . . H
C49 .0672(2) .38774(14) .20284(12) .0182(6) Uani d . 1 . . C
C50 .0819(2) .33411(15) .24794(12) .0228(6) Uani d . 1 . . C
H50 .0764 .2842 .2400 .027 Uiso calc R 1 . . H
C51 .1045(3) .35286(16) .30442(13) .0287(7) Uani d . 1 . . C
H51 .1144 .3158 .3345 .034 Uiso calc R 1 . . H
C52 .1126(3) .42533(16) .31644(14) .0300(7) Uani d . 1 . . C
H52 .1263 .4384 .3550 .036 Uiso calc R 1 . . H
C53 .1009(3) .47881(16) .27235(14) .0312(8) Uani d . 1 . . C
H53 .1081 .5283 .2804 .037 Uiso calc R 1 . . H
C54 .0785(2) .45995(15) .21605(13) .0263(7) Uani d . 1 . . C
H54 .0708 .4970 .1860 .032 Uiso calc R 1 . . H
C55 .3289(3) .0429(2) -.25960(15) .0408(9) Uani d . 1 . . C
H55 .2581 .0681 -.2697 .049 Uiso calc R 1 . . H
C56 .3534(3) -.0336(2) -.25133(17) .0478(10) Uani d . 1 . . C
H56 .2996 -.0617 -.2565 .057 Uiso calc R 1 . . H
C57 .4564(4) -.0699(2) -.23546(18) .0527(11) Uani d . 1 . . C
H57 .4731 -.1227 -.2296 .063 Uiso calc R 1 . . H
C58 .5336(3) -.0297(2) -.22824(17) .0473(10) Uani d . 1 . . C
H58 .6040 -.0544 -.2170 .057 Uiso calc R 1 . . H
C59 .5094(3) .0471(2) -.23737(15) .0374(8) Uani d . 1 . . C
H59 .5632 .0752 -.2327 .045 Uiso calc R 1 . . H
C60 .4077(3) .08256(19) -.25310(15) .0352(8) Uani d . 1 . . C
H60 .3915 .1353 -.2596 .042 Uiso calc R 1 . . H
C64 .0622(2) .06863(13) .51810(12) .0174(6) Uani d . 1 . . C
H64A -.0079 .0915 .5008 .021 Uiso calc R 1 . . H
H64B .0963 .0232 .4954 .021 Uiso calc R 1 . . H
C65 .0443(2) .04766(14) .58212(12) .0178(6) Uani d . 1 . . C
H65A .1137 .0206 .5981 .021 Uiso calc R 1 . . H
H65B -.0072 .0140 .5849 .021 Uiso calc R 1 . . H
C66 .0627(2) .40574(14) .50395(13) .0196(6) Uani d . 1 . . C
H66A .0112 .4432 .5279 .024 Uiso calc R 1 . . H
H66B .1074 .4329 .4790 .024 Uiso calc R 1 . . H
C67 .0002(2) .36402(15) .46533(13) .0221(6) Uani d . 1 . . C
H67A .0506 .3343 .4359 .026 Uiso calc R 1 . . H
H67B -.0546 .4008 .4442 .026 Uiso calc R 1 . . H
C68 -.0245(2) .30023(14) .64989(13) .0217(6) Uani d . 1 . . C
C69 .1780(2) .22006(13) .64331(12) .0186(6) Uani d . 1 . . C
C70 .2775(2) .06683(14) .53169(12) .0176(6) Uani d . 1 . . C
C71 .3289(2) .06565(16) .58430(14) .0273(7) Uani d . 1 . . C
H71 .3058 .1056 .6113 .033 Uiso calc R 1 . . H
C72 .4146(3) .00592(19) .59785(14) .0350(8) Uani d . 1 . . C
H72 .4499 .0058 .6337 .042 Uiso calc R 1 . . H
C73 .4480(2) -.05278(17) .55915(15) .0324(8) Uani d . 1 . . C
H73 .5049 -.0939 .5689 .039 Uiso calc R 1 . . H
C74 .3982(2) -.05153(16) .50626(15) .0301(7) Uani d . 1 . . C
H74 .4218 -.0915 .4794 .036 Uiso calc R 1 . . H
C75 .3144(2) .00773(15) .49241(14) .0246(6) Uani d . 1 . . C
H75 .2814 .0084 .4558 .029 Uiso calc R 1 . . H
C76 .1744(2) .14707(13) .43603(12) .0173(6) Uani d . 1 . . C
C77 .1037(2) .13361(14) .39429(13) .0215(6) Uani d . 1 . . C
H77 .0373 .1211 .4066 .026 Uiso calc R 1 . . H
C78 .1294(3) .13829(15) .33421(13) .0277(7) Uani d . 1 . . C
H78 .0804 .1291 .3063 .033 Uiso calc R 1 . . H
C79 .2251(3) .15604(16) .31569(13) .0301(7) Uani d . 1 . . C
H79 .2430 .1582 .2751 .036 Uiso calc R 1 . . H
C80 .2957(3) .17075(16) .35656(14) .0288(7) Uani d . 1 . . C
H80 .3615 .1837 .3438 .035 Uiso calc R 1 . . H
C81 .2705(2) .16667(15) .41636(13) .0231(6) Uani d . 1 . . C
H81 .3191 .1773 .4440 .028 Uiso calc R 1 . . H
C82 -.1197(2) .25116(14) .45073(13) .0210(6) Uani d . 1 . . C
C83 -.1128(2) .26995(16) .39135(13) .0278(7) Uani d . 1 . . C
H83 -.0814 .3108 .3798 .033 Uiso calc R 1 . . H
C84 -.1514(3) .22957(18) .34889(15) .0369(8) Uani d . 1 . . C
H84 -.1454 .2428 .3088 .044 Uiso calc R 1 . . H
C85 -.1981(3) .17070(19) .36474(16) .0399(9) Uani d . 1 . . C
H85 -.2229 .1425 .3357 .048 Uiso calc R 1 . . H
C86 -.2089(2) .15275(17) .42388(16) .0328(8) Uani d . 1 . . C
H86 -.2433 .1132 .4352 .039 Uiso calc R 1 . . H
C87 -.1695(2) .19239(15) .46638(14) .0260(7) Uani d . 1 . . C
H87 -.1766 .1793 .5065 .031 Uiso calc R 1 . . H
C88 -.1951(2) .36705(14) .53337(13) .0202(6) Uani d . 1 . . C
C89 -.2944(2) .36600(16) .51039(14) .0273(7) Uani d . 1 . . C
H89 -.2989 .3296 .4818 .033 Uiso calc R 1 . . H
C90 -.3881(3) .41777(17) .52870(16) .0348(8) Uani d . 1 . . C
H90 -.4556 .4161 .5127 .042 Uiso calc R 1 . . H
C91 -.3828(3) .47109(17) .56977(15) .0347(8) Uani d . 1 . . C
H91 -.4462 .5067 .5818 .042 Uiso calc R 1 . . H
C92 -.2840(3) .47250(16) .59344(15) .0293(7) Uani d . 1 . . C
H92 -.2799 .5093 .6217 .035 Uiso calc R 1 . . H
C93 -.1915(2) .42066(15) .57620(13) .0238(6) Uani d . 1 . . C
H93 -.1248 .4213 .5935 .029 Uiso calc R 1 . . H
C94 .1848(2) .40720(14) .60417(13) .0199(6) Uani d . 1 . . C
C95 .1554(2) .40619(16) .66344(14) .0279(7) Uani d . 1 . . C
H95 .1217 .3678 .6784 .034 Uiso calc R 1 . . H
C96 .1749(3) .46077(18) .70117(15) .0346(8) Uani d . 1 . . C
H96 .1544 .4593 .7415 .042 Uiso calc R 1 . . H
C97 .2235(3) .51665(17) .68011(16) .0346(8) Uani d . 1 . . C
H97 .2360 .5541 .7057 .042 Uiso calc R 1 . . H
C98 .2543(3) .51797(17) .62115(16) .0360(8) Uani d . 1 . . C
H98 .2881 .5564 .6065 .043 Uiso calc R 1 . . H
C99 .2359(3) .46323(15) .58350(14) .0291(7) Uani d . 1 . . C
H99 .2584 .4641 .5434 .035 Uiso calc R 1 . . H
C100 .2806(2) .31550(13) .51004(13) .0189(6) Uani d . 1 . . C
C101 .3709(2) .27392(15) .53816(14) .0251(7) Uani d . 1 . . C
H101 .3642 .2585 .5777 .030 Uiso calc R 1 . . H
C102 .4702(2) .25534(16) .50807(15) .0305(7) Uani d . 1 . . C
H102 .5315 .2279 .5275 .037 Uiso calc R 1 . . H
C103 .4814(3) .27612(17) .45033(15) .0324(7) Uani d . 1 . . C
H103 .5497 .2625 .4300 .039 Uiso calc R 1 . . H
C104 .3921(2) .31720(16) .42196(14) .0287(7) Uani d . 1 . . C
H104 .3991 .3320 .3822 .034 Uiso calc R 1 . . H
C105 .2926(2) .33646(15) .45204(13) .0242(6) Uani d . 1 . . C
H105 .2318 .3645 .4325 .029 Uiso calc R 1 . . H
C106 .0211(2) .09898(14) .70056(12) .0185(6) Uani d . 1 . . C
C107 .0392(2) .02238(15) .71493(13) .0233(6) Uani d . 1 . . C
H107 .0395 -.0132 .6850 .028 Uiso calc R 1 . . H
C108 .0567(2) -.00221(16) .77250(14) .0291(7) Uani d . 1 . . C
H108 .0687 -.0543 .7815 .035 Uiso calc R 1 . . H
C109 .0565(3) .04919(17) .81662(14) .0297(7) Uani d . 1 . . C
H109 .0673 .0326 .8559 .036 Uiso calc R 1 . . H
C110 .0406(3) .12476(17) .80302(14) .0312(7) Uani d . 1 . . C
H110 .0423 .1600 .8329 .037 Uiso calc R 1 . . H
C111 .0221(2) .14937(15) .74560(13) .0251(7) Uani d . 1 . . C
H111 .0099 .2016 .7370 .030 Uiso calc R 1 . . H
C112 -.1572(2) .13844(15) .62982(12) .0185(6) Uani d . 1 . . C
C113 -.2295(2) .20760(17) .62562(14) .0286(7) Uani d . 1 . . C
H113 -.2028 .2518 .6187 .034 Uiso calc R 1 . . H
C114 -.3401(3) .21248(19) .63138(16) .0385(8) Uani d . 1 . . C
H114 -.3886 .2600 .6282 .046 Uiso calc R 1 . . H
C115 -.3799(3) .1493(2) .64160(16) .0379(8) Uani d . 1 . . C
H115 -.4558 .1530 .6455 .046 Uiso calc R 1 . . H
C116 -.3092(2) .07998(18) .64617(14) .0308(7) Uani d . 1 . . C
H116 -.3365 .0361 .6536 .037 Uiso calc R 1 . . H
C117 -.1991(2) .07481(16) .63996(13) .0249(6) Uani d . 1 . . C
H117 -.1511 .0271 .6426 .030 Uiso calc R 1 . . H
C118 .3829(3) .3607(2) .24672(16) .0421(9) Uani d . 1 . . C
H118 .3154 .3673 .2285 .050 Uiso calc R 1 . . H
C119 .4170(3) .4222(2) .26757(17) .0425(9) Uani d . 1 . . C
H119 .3728 .4711 .2638 .051 Uiso calc R 1 . . H
C120 .5155(3) .4120(2) .29381(17) .0420(9) Uani d . 1 . . C
H120 .5394 .4542 .3077 .050 Uiso calc R 1 . . H
C121 .5789(3) .3412(2) .29997(17) .0428(9) Uani d . 1 . . C
H121 .6463 .3343 .3184 .051 Uiso calc R 1 . . H
C122 .5445(3) .2800(2) .27924(19) .0483(10) Uani d . 1 . . C
H122 .5883 .2309 .2835 .058 Uiso calc R 1 . . H
C123 .4472(3) .2900(2) .25258(18) .0466(9) Uani d . 1 . . C
H123 .4242 .2478 .2381 .056 Uiso calc R 1 . . H
C124 -.4182(6) .3112(3) -.1971(3) .103(2) Uani d . 1 . . C
H124 -.3752 .2960 -.1641 .124 Uiso calc R 1 . . H
C125 -.3828(6) .3547(4) -.2418(3) .118(3) Uani d . 1 . . C
H125 -.3145 .3677 -.2400 .141 Uiso calc R 1 . . H
C126 -.4465(5) .3778(3) -.2874(3) .0836(17) Uani d . 1 . . C
H126 -.4232 .4088 -.3167 .100 Uiso calc R 1 . . H
C127 -.5429(4) .3582(3) -.2927(2) .0693(14) Uani d . 1 . . C
H127 -.5862 .3739 -.3255 .083 Uiso calc R 1 . . H
C128 -.5753(4) .3155(3) -.2497(3) .0844(17) Uani d . 1 . . C
H128 -.6426 .3011 -.2523 .101 Uiso calc R 1 . . H
C129 -.5119(5) .2919(3) -.2014(3) .0929(19) Uani d . 1 . . C
H129 -.5363 .2620 -.1717 .111 Uiso calc R 1 . . H
O1 .29683(17) .20155(12) .16661(10) .0333(5) Uani d . 1 . . O
O2 -.01867(18) .18177(11) .20206(9) .0274(5) Uani d . 1 . . O
O3 -.07439(19) .33201(11) .68894(10) .0328(5) Uani d . 1 . . O
O4 .24602(18) .21534(11) .67749(9) .0330(5) Uani d . 1 . . O
P1 .16134(5) .11139(3) .04946(3) .01610(14) Uani d . 1 . . P
P2 .16596(5) .31656(3) .01343(3) .01513(14) Uani d . 1 . . P
P3 -.05951(5) .22916(4) .02246(3) .01666(15) Uani d . 1 . . P
P4 .02454(5) .36378(3) .13046(3) .01466(14) Uani d . 1 . . P
P5 .15145(5) .13630(3) .51568(3) .01438(14) Uani d . 1 . . P
P6 -.06789(5) .30062(4) .50950(3) .01712(15) Uani d . 1 . . P
P7 .15107(5) .33925(3) .55260(3) .01510(14) Uani d . 1 . . P
P8 -.01016(5) .13389(3) .62530(3) .01491(14) Uani d . 1 . . P
W1 .092175(8) .237475(5) .090426(4) .01303(4) Uani d . 1 . . W
W2 .063529(8) .239684(5) .587227(4) .01369(4) Uani d . 1 . . W
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
C1 .0218(14) .0192(13) .0226(16) -.0069(10) -.0026(13) -.0053(11)
C2 .0208(14) .0253(14) .0207(15) -.0072(11) -.0040(12) -.0019(11)
C3 .0197(13) .0169(12) .0177(15) -.0062(10) -.0007(12) .0019(10)
C4 .0195(13) .0144(12) .0196(15) -.0049(10) .0010(12) -.0022(10)
C5 .0294(15) .0146(12) .0181(15) -.0074(10) .0021(13) -.0017(10)
C6 .0232(14) .0139(12) .0193(16) -.0055(10) -.0043(13) -.0030(11)
C7 .0231(14) .0154(12) .0199(15) -.0049(10) -.0018(12) .0018(11)
C8 .0247(15) .0325(15) .0220(16) -.0078(12) -.0041(13) -.0053(12)
C9 .0226(16) .0487(19) .036(2) -.0107(14) -.0030(15) -.0049(15)
C10 .0285(17) .0375(17) .0324(19) -.0059(13) .0084(15) -.0030(14)
C11 .0342(17) .0303(15) .0231(17) -.0061(13) .0027(14) -.0054(13)
C12 .0289(16) .0267(14) .0234(16) -.0096(12) -.0010(14) -.0057(12)
C13 .0183(14) .0199(13) .0288(17) -.0062(10) -.0030(13) .0052(11)
C14 .0335(17) .0203(14) .0356(19) -.0069(12) -.0071(15) .0013(12)
C15 .0358(18) .0200(15) .060(3) -.0083(12) -.0117(18) .0071(15)
C16 .0330(18) .0320(17) .057(3) -.0088(13) -.0124(18) .0254(16)
C17 .0326(18) .0431(19) .0295(19) -.0043(14) -.0025(16) .0157(15)
C18 .0252(15) .0265(15) .0302(18) -.0008(12) -.0039(14) .0070(13)
C19 .0207(14) .0188(13) .0222(16) -.0042(10) .0009(13) .0002(11)
C20 .0218(15) .0273(14) .0272(17) -.0090(11) -.0014(13) .0033(12)
C21 .0223(15) .0399(17) .038(2) -.0123(13) -.0078(15) .0021(14)
C22 .0234(16) .0355(17) .054(2) -.0155(13) -.0048(17) .0040(16)
C23 .0335(18) .049(2) .042(2) -.0225(15) .0093(17) .0088(16)
C24 .0322(17) .0410(18) .0270(18) -.0160(14) .0018(15) .0069(14)
C25 .0317(16) .0162(12) .0168(15) -.0102(11) .0021(13) .0007(11)
C26 .0411(18) .0255(15) .0205(16) -.0067(13) .0062(15) -.0022(12)
C27 .066(2) .0320(17) .0220(18) -.0074(16) .0117(17) -.0074(14)
C28 .076(3) .0399(19) .0130(16) -.0236(17) -.0001(18) -.0038(13)
C29 .052(2) .0356(17) .0213(17) -.0173(15) -.0071(16) .0046(13)
C30 .0353(17) .0232(14) .0178(15) -.0099(12) -.0026(14) .0005(11)
C31 .0189(14) .0263(14) .0231(16) -.0104(11) -.0080(13) .0060(12)
C32 .0340(17) .0376(17) .0232(17) -.0090(13) -.0073(15) .0024(13)
C33 .045(2) .051(2) .0238(18) -.0133(16) -.0157(17) .0115(15)
C34 .0396(19) .0384(18) .042(2) -.0129(14) -.0210(18) .0223(15)
C35 .0291(16) .0254(15) .045(2) -.0098(12) -.0121(16) .0103(14)
C36 .0265(15) .0257(14) .0256(17) -.0115(11) -.0068(14) .0029(12)
C37 .0197(14) .0193(13) .0219(15) -.0073(10) -.0015(12) -.0043(11)
C38 .0232(15) .0232(14) .0330(18) -.0069(11) -.0058(14) .0024(12)
C39 .0212(15) .0329(16) .048(2) -.0093(12) -.0043(15) .0025(15)
C40 .0285(17) .0412(18) .044(2) -.0196(14) .0055(16) .0016(15)
C41 .0360(18) .0374(17) .0307(19) -.0168(14) -.0036(16) .0070(14)
C42 .0217(14) .0280(14) .0258(17) -.0099(11) -.0057(13) .0029(12)
C43 .0198(14) .0273(14) .0114(14) -.0043(11) -.0009(12) -.0019(11)
C44 .0243(15) .0243(14) .0244(16) -.0032(11) .0027(13) -.0026(12)
C45 .0307(17) .0369(17) .0319(19) .0037(14) .0023(15) .0026(14)
C46 .0213(16) .054(2) .0308(19) -.0011(14) .0033(15) -.0004(16)
C47 .0244(16) .0479(19) .033(2) -.0152(14) .0017(15) .0007(15)
C48 .0236(15) .0292(15) .0276(17) -.0080(12) .0026(14) -.0020(12)
C49 .0158(13) .0210(13) .0172(14) -.0020(10) -.0013(12) -.0045(11)
C50 .0316(16) .0225(14) .0155(15) -.0080(11) -.0021(13) -.0033(11)
C51 .0408(18) .0299(15) .0160(16) -.0083(13) -.0051(14) .0011(12)
C52 .0352(17) .0323(16) .0208(16) -.0016(13) -.0088(14) -.0102(13)
C53 .0394(18) .0220(14) .0314(18) -.0025(12) -.0114(15) -.0085(13)
C54 .0340(17) .0184(13) .0251(17) -.0017(11) -.0074(14) -.0012(12)
C55 .0304(18) .064(2) .0246(19) -.0026(16) -.0005(16) .0027(16)
C56 .052(2) .068(3) .031(2) -.031(2) .0083(19) -.0064(18)
C57 .073(3) .0353(19) .045(2) -.0029(18) .015(2) -.0018(17)
C58 .0314(19) .058(2) .042(2) .0119(17) .0049(18) .0015(18)
C59 .0306(17) .054(2) .0283(19) -.0117(15) .0050(16) .0002(16)
C60 .0406(19) .0377(17) .0240(18) -.0021(14) .0037(16) .0002(14)
C64 .0196(13) .0153(12) .0176(14) -.0040(10) -.0021(12) -.0021(10)
C65 .0211(14) .0163(12) .0170(14) -.0071(10) .0021(12) -.0004(10)
C66 .0195(14) .0145(12) .0239(16) -.0020(10) .0010(12) .0030(11)
C67 .0217(14) .0227(13) .0206(15) -.0020(11) -.0030(13) .0049(11)
C68 .0283(15) .0190(13) .0189(15) -.0082(11) -.0008(13) .0068(11)
C69 .0258(15) .0140(12) .0154(14) -.0034(10) .0029(12) -.0028(10)
C70 .0160(13) .0191(13) .0168(14) -.0028(10) .0035(12) .0020(11)
C71 .0214(15) .0328(15) .0238(17) .0030(12) -.0006(13) -.0041(13)
C72 .0258(16) .0489(19) .0239(17) .0061(14) -.0044(14) .0035(14)
C73 .0215(15) .0303(16) .038(2) .0093(12) .0035(15) .0074(14)
C74 .0283(16) .0224(14) .0351(19) .0028(12) .0067(15) -.0015(13)
C75 .0251(15) .0213(13) .0259(17) -.0019(11) -.0015(13) -.0010(12)
C76 .0228(14) .0108(11) .0160(14) .0011(10) .0011(12) -.0007(10)
C77 .0223(14) .0204(13) .0207(15) -.0024(10) -.0016(13) .0024(11)
C78 .0361(18) .0257(14) .0199(16) -.0031(12) -.0060(14) .0019(12)
C79 .0430(19) .0312(16) .0132(15) -.0029(13) .0035(14) .0022(12)
C80 .0295(16) .0302(15) .0253(17) -.0053(12) .0070(14) .0025(13)
C81 .0249(15) .0229(14) .0211(16) -.0044(11) .0012(13) .0004(11)
C82 .0181(13) .0198(13) .0229(16) .0015(10) -.0058(12) -.0040(11)
C83 .0300(16) .0292(15) .0229(17) -.0034(12) -.0035(14) .0006(12)
C84 .0386(19) .0427(19) .0253(18) .0019(15) -.0106(16) -.0066(14)
C85 .0344(18) .0402(18) .043(2) .0008(14) -.0193(17) -.0162(16)
C86 .0262(16) .0283(15) .045(2) -.0052(12) -.0087(15) -.0077(14)
C87 .0224(15) .0247(14) .0289(17) -.0008(11) -.0038(14) -.0013(12)
C88 .0215(14) .0174(13) .0207(15) -.0029(10) .0006(12) .0050(11)
C89 .0257(15) .0238(14) .0310(18) -.0018(11) -.0043(14) -.0021(12)
C90 .0235(16) .0356(17) .042(2) .0007(13) -.0042(15) -.0008(15)
C91 .0283(17) .0301(16) .040(2) .0052(13) .0042(15) -.0007(14)
C92 .0323(17) .0216(14) .0320(18) -.0027(12) .0037(15) -.0037(12)
C93 .0235(15) .0217(14) .0257(17) -.0039(11) -.0010(13) .0008(12)
C94 .0223(14) .0164(12) .0212(15) -.0044(10) -.0030(12) -.0025(11)
C95 .0301(16) .0295(15) .0269(18) -.0129(12) .0028(14) -.0060(13)
C96 .0389(18) .0427(18) .0253(18) -.0156(14) .0052(16) -.0153(14)
C97 .0383(18) .0281(16) .040(2) -.0098(13) -.0069(16) -.0133(14)
C98 .047(2) .0267(16) .040(2) -.0196(14) -.0122(17) .0040(14)
C99 .0434(19) .0240(14) .0233(17) -.0138(13) -.0054(15) .0022(12)
C100 .0208(14) .0142(12) .0221(15) -.0045(10) -.0009(12) -.0023(10)
C101 .0279(16) .0233(14) .0227(16) -.0016(11) -.0055(13) .0013(12)
C102 .0220(15) .0295(15) .038(2) -.0007(12) -.0041(15) -.0015(14)
C103 .0237(16) .0319(16) .041(2) -.0066(12) .0068(15) -.0082(14)
C104 .0310(16) .0303(15) .0244(17) -.0074(12) .0058(14) .0003(13)
C105 .0226(15) .0251(14) .0236(16) -.0031(11) .0002(13) .0044(12)
C106 .0181(13) .0222(13) .0161(14) -.0064(10) .0007(12) .0018(11)
C107 .0268(15) .0216(13) .0241(16) -.0105(11) -.0045(13) .0032(11)
C108 .0314(17) .0268(15) .0314(18) -.0110(12) -.0084(15) .0119(13)
C109 .0334(17) .0404(17) .0176(16) -.0130(13) -.0054(14) .0105(13)
C110 .0434(19) .0325(16) .0190(16) -.0109(14) -.0004(15) -.0021(13)
C111 .0363(17) .0215(14) .0177(15) -.0073(12) -.0001(14) .0028(11)
C112 .0185(13) .0267(14) .0105(14) -.0053(11) .0012(11) .0004(11)
C113 .0263(16) .0297(15) .0288(18) -.0042(12) .0009(14) .0033(13)
C114 .0239(16) .0437(19) .042(2) .0049(14) -.0024(16) .0016(16)
C115 .0193(16) .060(2) .034(2) -.0090(15) .0035(15) .0013(17)
C116 .0290(17) .0443(18) .0238(17) -.0190(14) .0023(14) .0016(14)
C117 .0268(15) .0286(15) .0204(16) -.0088(12) -.0009(13) .0028(12)
C118 .0359(19) .060(2) .030(2) -.0098(16) -.0018(17) .0007(17)
C119 .043(2) .0421(19) .040(2) -.0055(15) .0084(18) .0002(16)
C120 .042(2) .050(2) .038(2) -.0206(16) .0073(18) -.0062(17)
C121 .0305(18) .060(2) .039(2) -.0124(16) .0009(17) -.0013(18)
C122 .043(2) .044(2) .055(3) -.0024(16) -.002(2) -.0023(18)
C123 .052(2) .049(2) .043(2) -.0176(17) -.0019(19) -.0112(17)
C124 .120(5) .096(4) .115(5) -.061(4) -.063(5) .043(4)
C125 .124(5) .121(5) .138(6) -.084(4) -.078(5) .053(5)
C126 .117(5) .056(3) .086(4) -.034(3) -.032(4) .015(3)
C127 .059(3) .062(3) .077(4) .011(2) -.013(3) -.011(3)
C128 .054(3) .104(4) .094(5) -.016(3) -.005(3) -.003(4)
C129 .082(4) .108(5) .096(5) -.039(3) -.008(4) .028(4)
O1 .0321(12) .0384(12) .0308(13) -.0085(9) -.0188(11) .0073(10)
O2 .0380(12) .0298(11) .0173(12) -.0155(9) .0055(10) .0034(9)
O3 .0442(13) .0253(11) .0265(12) -.0047(9) .0135(11) -.0078(9)
O4 .0388(13) .0332(11) .0254(12) -.0016(9) -.0150(11) -.0031(9)
P1 .0188(3) .0137(3) .0166(4) -.0049(2) -.0021(3) -.0009(3)
P2 .0192(3) .0145(3) .0125(3) -.0056(2) -.0001(3) .0008(2)
P3 .0184(3) .0173(3) .0154(4) -.0057(2) -.0049(3) .0003(3)
P4 .0178(3) .0138(3) .0127(3) -.0041(2) -.0007(3) -.0009(2)
P5 .0161(3) .0131(3) .0135(3) -.0021(2) -.0009(3) -.0006(2)
P6 .0180(3) .0162(3) .0166(4) -.0023(2) -.0013(3) -.0001(3)
P7 .0192(3) .0117(3) .0143(4) -.0034(2) -.0006(3) .0014(2)
P8 .0186(3) .0133(3) .0133(3) -.0044(2) .0006(3) .0001(2)
W1 .01676(6) .01236(5) .01092(6) -.00498(4) -.00204(4) .00010(4)
W2 .01794(6) .01075(5) .01221(6) -.00287(4) .00012(4) -.00031(4)
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
C1 C2 . 1.532(4) ?
C1 P1 . 1.850(3) ?
C2 P3 . 1.861(3) ?
C3 C4 . 1.530(4) ?
C3 P2 . 1.855(3) ?
C4 P4 . 1.853(3) ?
C5 O1 . 1.167(3) ?
C5 W1 . 1.961(3) ?
C6 O2 . 1.175(4) ?
C6 W1 . 1.956(3) ?
C7 C12 . 1.396(4) ?
C7 C8 . 1.398(4) ?
C7 P1 . 1.835(3) ?
C8 C9 . 1.390(5) ?
C9 C10 . 1.391(5) ?
C10 C11 . 1.375(4) ?
C11 C12 . 1.389(4) ?
C13 C18 . 1.385(4) ?
C13 C14 . 1.402(4) ?
C13 P1 . 1.853(3) ?
C14 C15 . 1.398(4) ?
C15 C16 . 1.385(5) ?
C16 C17 . 1.379(5) ?
C17 C18 . 1.402(4) ?
C19 C24 . 1.382(5) ?
C19 C20 . 1.399(4) ?
C19 P2 . 1.848(3) ?
C20 C21 . 1.398(4) ?
C21 C22 . 1.379(5) ?
C22 C23 . 1.382(5) ?
C23 C24 . 1.397(5) ?
C25 C30 . 1.394(4) ?
C25 C26 . 1.401(4) ?
C25 P2 . 1.841(3) ?
C26 C27 . 1.390(4) ?
C27 C28 . 1.385(5) ?
C28 C29 . 1.370(5) ?
C29 C30 . 1.404(4) ?
C31 C32 . 1.393(4) ?
C31 C36 . 1.403(4) ?
C31 P3 . 1.853(3) ?
C32 C33 . 1.404(4) ?
C33 C34 . 1.390(5) ?
C34 C35 . 1.389(5) ?
C35 C36 . 1.397(4) ?
C37 C38 . 1.398(4) ?
C37 C42 . 1.402(4) ?
C37 P3 . 1.846(3) ?
C38 C39 . 1.384(5) ?
C39 C40 . 1.389(5) ?
C40 C41 . 1.386(5) ?
C41 C42 . 1.380(5) ?
C43 C48 . 1.390(4) ?
C43 C44 . 1.398(4) ?
C43 P4 . 1.852(3) ?
C44 C45 . 1.386(4) ?
C45 C46 . 1.372(5) ?
C46 C47 . 1.385(5) ?
C47 C48 . 1.388(4) ?
C49 C54 . 1.396(4) ?
C49 C50 . 1.401(4) ?
C49 P4 . 1.849(3) ?
C50 C51 . 1.397(4) ?
C51 C52 . 1.382(4) ?
C52 C53 . 1.382(5) ?
C53 C54 . 1.393(4) ?
C55 C60 . 1.369(5) ?
C55 C56 . 1.376(5) ?
C56 C57 . 1.388(6) ?
C57 C58 . 1.362(6) ?
C58 C59 . 1.382(5) ?
C59 C60 . 1.369(5) ?
C64 C65 . 1.528(4) ?
C64 P5 . 1.848(3) ?
C65 P8 . 1.856(3) ?
C66 C67 . 1.526(4) ?
C66 P7 . 1.851(3) ?
C67 P6 . 1.855(3) ?
C68 O3 . 1.159(4) ?
C68 W2 . 1.974(3) ?
C69 O4 . 1.175(3) ?
C69 W2 . 1.945(3) ?
C70 C71 . 1.388(4) ?
C70 C75 . 1.401(4) ?
C70 P5 . 1.854(3) ?
C71 C72 . 1.401(4) ?
C72 C73 . 1.382(5) ?
C73 C74 . 1.383(5) ?
C74 C75 . 1.382(4) ?
C76 C77 . 1.395(4) ?
C76 C81 . 1.400(4) ?
C76 P5 . 1.847(3) ?
C77 C78 . 1.405(4) ?
C78 C79 . 1.372(5) ?
C79 C80 . 1.387(4) ?
C80 C81 . 1.396(4) ?
C82 C87 . 1.396(4) ?
C82 C83 . 1.399(4) ?
C82 P6 . 1.849(3) ?
C83 C84 . 1.394(4) ?
C84 C85 . 1.374(5) ?
C85 C86 . 1.395(5) ?
C86 C87 . 1.391(4) ?
C88 C89 . 1.388(4) ?
C88 C93 . 1.404(4) ?
C88 P6 . 1.860(3) ?
C89 C90 . 1.399(4) ?
C90 C91 . 1.377(5) ?
C91 C92 . 1.390(4) ?
C92 C93 . 1.383(4) ?
C94 C95 . 1.392(4) ?
C94 C99 . 1.394(4) ?
C94 P7 . 1.851(3) ?
C95 C96 . 1.396(4) ?
C96 C97 . 1.375(5) ?
C97 C98 . 1.390(5) ?
C98 C99 . 1.392(4) ?
C100 C105 . 1.387(4) ?
C100 C101 . 1.401(4) ?
C100 P7 . 1.845(3) ?
C101 C102 . 1.387(4) ?
C102 C103 . 1.379(5) ?
C103 C104 . 1.391(4) ?
C104 C105 . 1.389(4) ?
C106 C111 . 1.393(4) ?
C106 C107 . 1.403(4) ?
C106 P8 . 1.853(3) ?
C107 C108 . 1.395(4) ?
C108 C109 . 1.388(4) ?
C109 C110 . 1.383(4) ?
C110 C111 . 1.393(4) ?
C112 C117 . 1.392(4) ?
C112 C113 . 1.392(4) ?
C112 P8 . 1.846(3) ?
C113 C114 . 1.385(5) ?
C114 C115 . 1.371(5) ?
C115 C116 . 1.386(4) ?
C116 C117 . 1.380(4) ?
C118 C123 . 1.374(5) ?
C118 C119 . 1.386(5) ?
C119 C120 . 1.380(5) ?
C120 C121 . 1.373(5) ?
C121 C122 . 1.382(5) ?
C122 C123 . 1.372(5) ?
C124 C129 . 1.318(8) ?
C124 C125 . 1.404(9) ?
C125 C126 . 1.349(7) ?
C126 C127 . 1.357(7) ?
C127 C128 . 1.353(8) ?
C128 C129 . 1.397(8) ?
P1 W1 . 2.4613(9) ?
P2 W1 . 2.5391(9) ?
P3 W1 . 2.5508(8) ?
P4 W1 . 2.4542(8) ?
P5 W2 . 2.5502(9) ?
P6 W2 . 2.5560(9) ?
P7 W2 . 2.4367(9) ?
P8 W2 . 2.4577(9) ?