#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101170.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_2101170
loop_
_publ_author_name
'Dodd, I. M.'
'Hao, Q.'
'Harding, M. M.'
'Prince, S. M.'
_publ_section_title
;
 Structure determination with Laue diffraction data -- including
 refinement when anomalous scatterers are present
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              441
_journal_page_last               447
_journal_paper_doi               10.1107/S0108768193014442
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C51 H37 Au O8 Os3 P3 , P F6 , .5C6 H5 Cl'
_chemical_formula_sum            'C53 H39.5 Au Cl0.5 F6 O8 Os3 P4'
_chemical_formula_weight         1838.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.60(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.46(4)
_cell_length_b                   9.645(10)
_cell_length_c                   34.86(4)
_cell_volume                     12188(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.12
_exptl_crystal_density_diffrn    2.00
_exptl_crystal_F_000             6848
_cod_data_source_file            li0165.cif
_cod_data_source_block           li0165a
_cod_original_cell_volume        12188
_cod_database_code               2101170
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Os(1) .17700(10) .17940(10) .19450(10) .0400(10)
Os(2) .16310(10) .02900(10) .11730(10) .0370(10)
Os(3) .19200(10) -.10710(10) .18720(10) .0450(10)
Au(1) .23450(10) -.07100(10) .13280(10) .0450(10)
Cl(1)* .3136(4) .4684(10) .0118(4) .085(9)
P(1) .11510(10) .1139(3) .18280(10) .0430(10)
P(2) .28850(10) -.1241(4) .11590(10) .048(2)
P(3) .10470(10) .1289(3) .09330(10) .0410(10)
O(1) .1551(6) -.1794(15) .0524(5) .077(11)
O(2) .2044(5) .2156(14) .0731(5) .075(12)
O(3) .2675(3) -.0462(18) .2388(5) .074(6)
O(4) .2108(5) -.4002(12) .1679(8) .095(11)
O(5) .1660(5) -.191(2) .2591(5) .094(10)
O(6) .1521(4) .4758(12) .1992(5) .072(9)
O(7) .1984(7) .150(3) .2839(4) .103(15)
O(8) .2559(4) .2506(16) .1924(6) .076(7)
C(1) .1581(4) -.1044(15) .0772(5) .052(3)
C(2) .1898(4) .1489(13) .0897(4) .046(3)
C(3) .2397(4) -.0642(17) .2192(5) .056(3)
C(4) .2042(5) -.2943(16) .1738(6) .061(4)
C(5) .1754(6) -.150(2) .2332(6) .069(4)
C(6) .1614(4) .3710(14) .1965(5) .051(3)
C(7) .1889(4) .1587(16) .2506(4) .053(3)
C(8) .2265(4) .2216(18) .1923(5) .055(3)
C(9) .0882(4) .1902(14) .1358(3) .046(3)
P(4) .0126(2) .4118(7) .3919(2) .093(4)
F(1) .0184(7) .426(3) .3505(5) .180(16)
F(2) .0192(5) .5655(14) .3984(7) .186(17)
F(3) -.0283(4) .4396(17) .3750(7) .141(8)
F(4) .0057(5) .2585(14) .3852(7) .176(15)
F(5) .0075(8) .397(3) .4335(5) .185(19)
F(6) .0535(4) .385(2) .4079(7) .172(8)
C(11) .3297(3) -.0428(14) .1450(4) .063(4)
C(12) .3579(4) -.0048(18) .1277(3) .103(8)
C(13) .3894(4) .0599(19) .1504(5) .088(6)
C(14) .3926(3) .0865(18) .1903(5) .095(7)
C(15) .3644(4) .0485(16) .2076(3) .079(5)
C(16) .3330(3) -.0162(14) .1849(4) .064(4)
C(21) .2978(3) -.3072(8) .1210(5) .057(3)
C(22) .3334(3) -.3609(11) .1318(5) .068(4)
C(23) .3387(3) -.5033(12) .1358(6) .071(5)
C(24) .3085(4) -.5920(8) .1290(6) .089(6)
C(25) .2730(3) -.5382(12) .1182(7) .084(6)
C(26) .2676(3) -.3958(13) .1143(6) .084(6)
C(31) .2867(4) -.0795(13) .0653(3) .059(3)
C(32) .2828(5) .0591(12) .0541(4) .079(5)
C(33) .2826(7) .0972(13) .0156(5) .099(8)
C(34) .2862(7) -.0033(19) -.0117(4) .092(7)
C(35) .2901(7) -.1419(17) -.0006(4) .111(9)
C(36) .2903(5) -.1800(11) .0380(4) .081(5)
C(41) .1092(3) -.0638(8) .1711(3) .053(3)
C(42) .0804(3) -.1411(11) .1788(4) .063(4)
C(43) .0732(3) -.2735(11) .1630(4) .073(5)
C(44) .0947(3) -.3287(8) .1396(4) .063(4)
C(45) .1235(3) -.2514(9) .1319(3) .053(3)
C(46) .1307(2) -.1189(8) .1477(3) .045(2)
C(51) .0697(3) .0144(11) .0645(4) .052(3)
C(52) .0737(4) -.0229(15) .0273(4) .076(5)
C(53) .0506(5) -.1223(17) .0051(4) .091(6)
C(54) .0234(4) -.1844(16) .0200(5) .090(6)
C(55) .0194(4) -.1471(16) .0572(5) .091(7)
C(56) .0425(4) -.0477(15) .0794(4) .076(5)
C(61) .1008(3) .2811(10) .0634(4) .046(2)
C(62) .1287(3) .3798(12) .0719(4) .063(4)
C(63) .1257(5) .4995(13) .0491(6) .079(5)
C(64) .0949(7) .5205(19) .0178(7) .138(14)
C(65) .0669(6) .422(2) .0093(7) .116(10)
C(66) .0699(4) .3021(17) .0321(6) .103(8)
C(71) .0902(4) .1612(14) .2187(4) .063(4)
C(72) .1008(4) .1007(14) .2560(4) .079(5)
C(73) .0853(5) .1457(18) .2861(4) .090(6)
C(74) .0592(6) .251(2) .2788(5) .109(10)
C(75) .0486(5) .3117(16) .2415(5) .097(7)
C(76) .0641(4) .2667(14) .2114(4) .070(4)
C(81)* .3589(11) .445(4) .0331(15) .089(12)
C(82)* .3814(18) .550(4) .053(2) .13(2)
C(83)* .415(2) .517(6) .080(3) .17(3)
C(84)* .4255(18) .380(7) .086(3) .14(3)
C(85)* .4031(16) .274(5) .066(2) .15(2)
C(86)* .3697(13) .307(4) .0395(16) .086(11)
H(9A) .0624(4) .1658(14) .1318(3) .056
H(9B) .0902(4) .2905(14) .1374(3) .056
H(12) .3557(6) -.023(3) .1010(4) .123
H(13) .4082(5) .085(3) .139(3) .105
H(14) .4137(4) .130(3) .2055(6) .114
H(15) .3666(6) .066(2) .2343(3) .095
H(16) .3141(5) -.042(2) .1965(5) .077
H(22) .3536(3) -.3016(15) .1363(8) .082
H(23) .3625(3) -.5393(17) .1430(9) .085
H(24) .3121(6) -.6872(9) .1316(9) .107
H(25) .2528(4) -.5975(16) .1137(10) .101
H(26) .2438(3) -.3598(18) .1071(9) .100
H(32) .2803(8) .1264(15) .0724(5) .095
H(33) .2800(10) .1900(14) .0081(7) .119
H(35) .2926(10) -.209(2) -.0188(5) .133
H(36) .2929(8) -.2727(11) .0454(6) .097
H(42) .0660(4) -.1042(15) .1944(5) .075
H(43) .0540(4) -.3253(14) .1681(6) .088
H(44) .0899(4) -.4173(9) .1290(5) .075
H(45) .1379(4) -.2882(13) .1162(4) .063
H(52) .0919(5) .019(2) .0173(6) .092
H(53) .0533(7) -.147(2) -.0198(4) .109
H(54) .0080(6) -.251(2) .0051(6) .108
H(55) .0012(5) -.189(2) .0672(7) .110
H(56) .0398(6) -.023(2) .1043(4) .092
H(62) .1494(4) .3658(19) .0928(6) .076
H(63) .1444(6) .5655(18) .0548(8) .095
H(64) .0929(9) .601(2) .0025(9) .166
H(65) .0463(8) .436(3) -.0116(9) .139
H(66) .0512(5) .236(2) .0264(8) .124
H(72) .1183(6) .030(2) .2609(6) .094
H(73) .0924(7) .105(3) .3111(4) .108
H(74) .0488(8) .281(3) .2990(6) .131
H(75) .0311(7) .382(2) .2366(7) .117
H(76) .0570(6) .307(2) .1865(4) .084
H(82) .374(3) .642(4) .049(3) .157
H(83) .430(3) .588(7) .093(4) .204
H(84) .448(2) .358(9) .104(4) .173
H(85) .410(2) .182(5) .070(3) .175
H(86) .3547(18) .237(4) .026(2) .103
