#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006181.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_2006181
loop_
_publ_author_name
'Maloney, David J.'
'MacDonnell, Frederick M.'
_publ_section_title
;
\L-Tris(1,10-phenanthroline-N,N')ruthenium(II) Hexafluorophosphate--
Acetonitrile--Diethyl Ether (1/1/0/5)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              705
_journal_page_last               707
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety
'(Ru 2+), (C 12 H 8 N 2)3, (P F 6 1-)2, (C H 3 C N), ((C H 3 C H 2)2 O)0.5'
_chemical_formula_sum            'C40 H32 F12 N7 O0.5 P2 Ru'
_chemical_formula_weight         1009.74
_chemical_melting_point_gt       350
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3720(10)
_cell_length_b                   25.3720(10)
_cell_length_c                   12.726(2)
_cell_measurement_temperature    183(2)
_cell_volume                     8192.2(2)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.637
_refine_ls_R_factor_obs          .063
_refine_ls_wR_factor_obs         .139
_[local]_cod_chemical_formula_sum_orig 'C40 H32 F12 N7 O0.5 P2 Ru1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 350' was changed to
'350' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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
Ru1 .0314(3) .0301(3) .0328(4) -.0012(3) .0031(3) -.0010(4)
Ru2 .0297(3) .0313(3) .0319(4) -.0025(3) .0026(3) .0007(4)
N1 .036(4) .040(4) .046(5) .001(3) .008(4) -.008(4)
N2 .034(4) .026(3) .036(4) -.006(3) -.003(3) .003(3)
N3 .045(4) .039(4) .037(4) -.009(3) .002(4) -.006(4)
N4 .037(4) .034(4) .033(5) .001(3) .006(3) -.003(4)
N5 .038(4) .039(4) .034(4) .004(3) -.004(4) -.004(4)
N6 .050(4) .024(3) .037(4) .003(3) .011(4) .002(3)
N7 .041(4) .031(4) .041(5) -.001(3) .007(3) -.010(4)
N8 .042(4) .045(4) .036(4) -.010(3) .007(4) -.001(4)
N9 .035(3) .042(4) .035(4) -.005(3) .003(4) .005(4)
N10 .023(4) .034(4) .044(5) -.001(3) -.008(3) .003(3)
N11 .031(3) .030(3) .029(4) .001(3) .004(3) .002(3)
N12 .036(3) .041(4) .030(4) .007(3) -.002(4) .005(4)
C1 .036(5) .073(7) .058(6) .004(5) .009(5) -.01(5)
C2 .058(7) .093(9) .075(9) .016(7) .012(7) .007(7)
C3 .039(6) .087(8) .089(9) .021(6) .003(6) .003(7)
C4 .051(6) .042(5) .079(8) .008(4) -.008(6) .002(5)
C5 .067(6) .049(5) .072(8) .014(5) -.033(7) .003(6)
C6 .076(7) .046(6) .058(7) .006(5) -.025(6) .003(5)
C7 .064(6) .036(5) .037(5) .004(4) -.005(5) .002(4)
C8 .081(7) .049(6) .030(5) -.006(5) -.011(5) .008(4)
C9 .059(6) .049(6) .041(6) -.004(5) .015(5) -.003(5)
C10 .041(4) .039(4) .036(5) -.007(3) .006(5) -.006(4)
C11 .038(5) .024(4) .049(5) -.010(4) -.007(4) .001(4)
C12 .031(4) .038(5) .044(5) .000(4) .003(4) .004(4)
C13 .062(6) .059(6) .039(5) -.023(5) -.003(5) -.006(5)
C14 .083(8) .063(7) .070(8) -.039(6) -.003(7) -.011(6)
C15 .087(8) .060(7) .070(8) -.039(6) .007(6) .014(6)
C16 .048(5) .052(6) .048(6) -.011(4) .007(5) -.002(5)
C17 .078(7) .060(7) .060(8) -.033(6) .010(6) .006(5)
C18 .083(8) .055(7) .073(8) -.010(6) .024(7) .022(6)
C19 .049(5) .050(5) .053(6) .000(4) .012(4) .006(5)
C20 .094(9) .053(6) .039(6) .008(6) .004(6) .002(5)
C21 .068(7) .049(6) .034(6) .002(5) -.004(5) -.007(5)
C22 .061(5) .034(4) .032(5) -.002(4) -.005(4) .004(4)
C23 .045(5) .040(5) .040(5) -.001(4) .007(4) .006(4)
C24 .035(4) .047(5) .039(5) -.009(4) .003(4) .007(4)
C25 .053(5) .030(4) .047(6) .007(4) .005(4) .000(4)
C26 .092(8) .029(5) .055(7) -.006(5) -.006(6) .001(4)
C27 .058(6) .059(6) .063(7) -.031(5) -.001(5) -.001(5)
C28 .047(5) .066(6) .037(5) -.024(4) -.007(4) .007(4)
C29 .027(4) .097(8) .076(8) -.014(5) -.013(5) .021(7)
C30 .030(5) .119(9) .062(7) .006(5) .006(5) .014(8)
C31 .036(4) .068(6) .050(6) .018(4) .009(5) .012(6)
C32 .061(7) .095(9) .067(8) .046(7) .003(6) .021(7)
C33 .087(8) .051(6) .069(8) .030(6) .005(6) .008(5)
C34 .068(6) .039(5) .059(7) .016(4) .017(5) .007(5)
C35 .031(4) .046(4) .036(4) .002(3) .001(4) .009(4)
C36 .032(4) .047(4) .028(4) -.001(3) .000(4) .003(4)
C37 .042(4) .046(5) .039(6) -.005(4) .000(5) -.008(5)
C38 .050(6) .053(6) .030(5) -.007(5) -.001(4) .002(4)
C39 .081(7) .044(5) .033(5) .004(5) .001(5) .001(4)
C40 .058(6) .045(5) .041(5) -.007(4) .007(4) .007(4)
C41 .089(8) .052(6) .044(6) -.015(6) .009(6) .013(5)
C42 .076(7) .050(6) .072(8) -.014(5) .027(6) .011(6)
C43 .052(6) .044(5) .062(7) -.011(4) .012(5) -.007(5)
C44 .062(6) .046(6) .070(8) -.030(5) .011(5) -.011(5)
C45 .069(7) .038(5) .057(7) -.024(5) -.002(5) -.009(5)
C46 .052(6) .052(6) .043(5) -.017(5) -.003(5) -.005(5)
C47 .032(4) .038(5) .044(5) -.009(4) .011(4) -.006(4)
C48 .037(5) .040(5) .032(5) .001(4) .006(4) .006(4)
C49 .032(5) .074(7) .048(6) .007(5) .009(4) .007(5)
C50 .048(6) .093(9) .052(7) -.001(6) .014(5) .001(6)
C51 .034(5) .062(7) .078(8) .005(5) .006(5) -.002(6)
C52 .037(5) .036(5) .061(6) .004(4) .001(5) -.012(4)
C53 .050(5) .051(5) .058(7) .005(4) -.017(6) .000(5)
C54 .071(7) .046(5) .035(5) .018(5) -.012(5) .002(4)
C55 .052(5) .038(5) .036(5) -.008(4) -.008(4) .001(4)
C56 .060(6) .058(6) .031(5) -.002(5) -.006(5) -.002(4)
C57 .047(6) .045(5) .051(7) -.005(5) .010(5) -.004(5)
C58 .043(5) .037(4) .033(5) -.002(4) .007(4) .002(4)
C59 .046(5) .029(4) .032(5) -.010(4) .004(4) -.005(4)
C60 .027(4) .042(5) .045(5) -.006(4) -.005(4) -.004(4)
C61 .043(5) .033(4) .054(6) .005(4) .003(4) .007(4)
C62 .075(7) .036(5) .051(6) -.006(5) .007(5) .001(4)
C63 .062(7) .044(5) .059(7) -.021(5) .007(5) .004(5)
C64 .042(5) .039(5) .034(5) -.010(4) .002(4) .001(4)
C65 .044(5) .067(7) .063(7) -.023(5) -.006(5) -.005(5)
C66 .032(5) .093(8) .048(6) -.003(5) -.001(4) .006(5)
C67 .036(4) .058(5) .043(6) .013(4) .004(4) .007(5)
C68 .039(5) .091(8) .057(6) .028(5) .002(6) -.002(7)
C69 .065(7) .059(6) .075(8) .032(5) -.006(7) -.001(7)
C70 .053(5) .036(4) .048(5) .012(4) .011(5) .000(5)
C71 .031(4) .044(4) .033(5) .001(3) .006(4) .001(4)
C72 .030(4) .045(4) .030(5) -.008(3) -.002(3) .006(4)
P1 .059(2) .069(2) .048(2) .0120(10) .0020(10) .0030(10)
F1 .103(6) .099(6) .124(7) .043(5) .000(5) -.011(5)
F2 .108(6) .066(4) .122(7) .005(4) -.005(5) .002(4)
F3 .132(7) .132(7) .081(6) .011(5) .025(5) .039(5)
F4 .182(9) .155(7) .066(5) -.043(6) .031(6) .001(6)
F5 .064(5) .175(8) .131(7) .015(5) -.020(5) -.059(6)
F6 .066(4) .103(5) .101(5) .003(4) -.014(4) -.014(4)
P2 .054(2) .060(2) .064(2) .0050(10) .0070(10) .000(2)
F7 .119(7) .36(2) .089(7) .014(9) .016(6) .093(9)
F8 .180(10) .320(10) .085(7) -.140(10) .048(7) -.049(9)
F9 .095(7) .100(7) .42(2) .030(6) .020(10) .020(10)
F10 .108(6) .062(4) .270(10) .006(4) -.063(8) -.007(6)
F11 .056(4) .179(9) .140(8) .011(5) -.016(4) -.053(7)
F12 .077(4) .086(5) .107(6) -.014(4) -.001(4) -.018(4)
P3 .050(2) .0410(10) .076(2) .0070(10) -.0070(10) -.0150(10)
F13 .35(2) .139(8) .105(8) -.130(10) -.034(9) .030(6)
F14 .126(7) .096(6) .165(9) -.008(5) -.057(7) .028(6)
F15 .089(6) .091(6) .280(10) .003(5) -.071(7) -.059(7)
F16 .103(6) .077(5) .39(2) .010(5) -.137(9) -.025(8)
F17 .099(6) .130(7) .190(10) .000(5) .021(6) -.089(7)
F18 .102(6) .113(6) .240(10) .024(5) -.007(7) -.113(8)
P4 .047(2) .063(2) .102(3) -.0110(10) -.024(2) .019(2)
F19 .113(7) .180(10) .160(10) .016(7) -.021(7) .004(8)
F20 .103(7) .44(2) .114(9) .070(10) .003(6) .020(10)
F21 .119(7) .114(7) .210(10) .004(6) -.054(7) .050(7)
F22 .132(8) .135(8) .46(2) -.037(7) -.070(10) .200(10)
F23 .113(7) .107(6) .280(10) -.036(5) -.108(8) -.016(7)
F24 .091(6) .141(8) .164(9) -.015(5) -.060(6) .002(7)
N100 .110(10) .160(10) .28(2) .013(9) -.060(10) .02(2)
C100 .110(10) .090(10) .110(10) .024(9) .000(10) .002(9)
C101 .100(10) .110(10) .13(2) .010(10) -.030(10) .020(10)
N200 .094(9) .110(10) .25(2) -.009(8) -.030(10) .040(10)
C200 .090(10) .090(10) .083(9) .031(8) -.015(8) .010(8)
C201 .110(10) .077(9) .130(10) -.027(8) -.050(10) -.001(9)
C300 .24(3) .13(2) .18(3) -.04(2) .02(2) -.05(2)
C301 .170(10) .17(2) .140(10) -.040(10) .040(10) -.050(10)
C302 .170(10) .17(2) .140(10) -.040(10) .040(10) -.050(10)
C303 .110(10) .16(2) .13(2) .000(10) .040(10) .030(10)
O1 .170(10) .140(10) .130(10) -.024(9) .028(9) .011(9)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ru1 .23033(2) .07839(2) .09847(5) .0314(2) Uani d . 1 . Ru
Ru2 .72507(2) .58970(2) .09002(5) .0310(2) Uani d . 1 . Ru
N1 .3030(2) .0417(2) .1043(7) .041(2) Uani d . 1 . N
N2 .2375(3) .0672(3) .2584(6) .032(2) Uani d . 1 . N
N3 .2705(3) .1493(2) .0974(7) .040(2) Uani d . 1 . N
N4 .2320(3) .0937(3) -.0605(6) .035(2) Uani d . 1 . N
N5 .1847(2) .0107(2) .0855(6) .037(2) Uani d . 1 . N
N6 .1560(3) .1110(2) .1048(6) .037(2) Uani d . 1 . N
N7 .7268(3) .6047(3) -.0689(6) .038(2) Uani d . 1 . N
N8 .7589(3) .6645(2) .0901(7) .041(2) Uani d . 1 . N
N9 .8001(2) .5588(2) .0987(6) .037(2) Uani d . 1 . N
N10 .7310(3) .5786(3) .2505(6) .033(2) Uani d . 1 . N
N11 .6864(2) .5183(2) .0748(5) .030(2) Uani d . 1 . N
N12 .6476(2) .6153(2) .0918(6) .036(2) Uani d . 1 . N
C1 .3349(4) .0298(4) .0254(9) .056(3) Uani d . 1 . C
H1A .3234 .0361 -.0445 .067 Uiso calc R 1 . H
C2 .3858(4) .0079(5) .0420(10) .075(4) Uani d . 1 . C
H2A .4069 -.0020 -.016 .090 Uiso calc R 1 . H
C3 .4041(4) .0011(5) .1400(10) .071(3) Uani d . 1 . C
H3A .4388 -.0114 .152 .086 Uiso calc R 1 . H
C4 .3711(4) .0128(4) .2239(9) .057(3) Uani d . 1 . C
C5 .3854(4) .0042(4) .3330(10) .063(3) Uani d . 1 . C
H5A .4190 -.0100 .349 .075 Uiso calc R 1 . H
C6 .3523(4) .0158(4) .4102(9) .060(3) Uani d . 1 . C
H6A .3636 .0108 .4807 .072 Uiso calc R 1 . H
C7 .2998(4) .0356(3) .3912(7) .045(2) Uani d . 1 . C
C8 .2613(4) .0488(4) .4669(7) .054(3) Uani d . 1 . C
H8A .2692 .0430 .5389 .064 Uiso calc R 1 . H
C9 .2143(4) .0692(4) .4425(8) .050(3) Uani d . 1 . C
H9A .1890 .0770 .4952 .059 Uiso calc R 1 . H
C10 .2039(3) .0785(3) .3361(8) .038(2) Uani d . 1 . C
H10A .1710 .0939 .3181 .046 Uiso calc R 1 . H
C11 .2860(3) .0453(3) .2874(7) .037(2) Uani d . 1 . C
C12 .3208(3) .0323(3) .2044(7) .038(2) Uani d . 1 . C
C13 .2916(4) .1754(4) .1773(8) .053(3) Uani d . 1 . C
H13A .2878 .1611 .2459 .064 Uiso calc R 1 . H
C14 .3185(5) .2219(4) .1660(10) .072(3) Uani d . 1 . C
H14A .3306 .2404 .226 .086 Uiso calc R 1 . H
C15 .3280(5) .2417(4) .0678(9) .073(3) Uani d . 1 . C
H15A .3475 .2734 .0598 .087 Uiso calc R 1 . H
C16 .3089(4) .2149(4) -.0217(8) .049(2) Uani d . 1 . C
C17 .3162(4) .2305(4) -.1270(9) .066(3) Uani d . 1 . C
H17A .3353 .2620 -.1415 .079 Uiso calc R 1 . H
C18 .2971(4) .2022(4) -.2070(10) .070(3) Uani d . 1 . C
H18A .3032 .2136 -.277 .085 Uiso calc R 1 . H
C19 .2670(4) .1546(4) -.1885(8) .051(2) Uani d . 1 . C
C20 .2452(5) .1242(4) -.2700(8) .062(3) Uani d . 1 . C
H20A .2495 .1343 -.3414 .075 Uiso calc R 1 . H
C21 .2175(4) .0795(4) -.2438(8) .050(3) Uani d . 1 . C
H21A .2022 .0583 -.2971 .060 Uiso calc R 1 . H
C22 .2122(4) .0657(3) -.1390(7) .042(2) Uani d . 1 . C
H22A .1932 .0345 -.1225 .051 Uiso calc R 1 . H
C23 .2593(3) .1383(3) -.0866(7) .042(2) Uani d . 1 . C
C24 .2799(3) .1683(4) -.0019(7) .040(2) Uani d . 1 . C
C25 .1989(3) -.0393(3) .0777(7) .043(2) Uani d . 1 . C
H25A .2355 -.0474 .0798 .052 Uiso calc R 1 . H
C26 .1633(5) -.0808(4) .0666(8) .059(3) Uani d . 1 . C
H26A .1756 -.1161 .0618 .070 Uiso calc R 1 . H
C27 .1108(4) -.0702(4) .0628(8) .060(3) Uani d . 1 . C
H27A .0860 -.0978 .0529 .072 Uiso calc R 1 . H
C28 .0941(3) -.0196(4) .0733(7) .050(2) Uani d . 1 . C
C29 .0396(3) -.0036(5) .0748(9) .067(3) Uani d . 1 . C
H29A .0132 -.0299 .0673 .080 Uiso calc R 1 . H
C30 .0244(3) .0467(5) .0863(9) .071(3) Uani d . 1 . C
H30A -.0121 .0554 .0861 .085 Uiso calc R 1 . H
C31 .0631(3) .0875(4) .0987(8) .051(2) Uani d . 1 . C
C32 .0511(5) .1418(5) .1112(9) .074(4) Uani d . 1 . C
H32A .0154 .1530 .1139 .089 Uiso calc R 1 . H
C33 .0900(5) .1775(4) .1193(9) .069(3) Uani d . 1 . C
H33A .0816 .2137 .1274 .082 Uiso calc R 1 . H
C34 .1432(4) .1616(3) .1157(8) .055(3) Uani d . 1 . C
H34A .1703 .1873 .1212 .066 Uiso calc R 1 . H
C35 .1165(3) .0742(3) .0959(7) .038(2) Uani d . 1 . C
C36 .1317(3) .0207(3) .0839(6) .035(2) Uani d . 1 . C
C37 .7101(3) .5747(3) -.1483(8) .042(2) Uani d . 1 . C
H37A .6952 .5411 -.1337 .051 Uiso calc R 1 . H
C38 .7142(4) .5916(4) -.2532(8) .044(2) Uani d . 1 . C
H38A .7012 .5696 -.3077 .053 Uiso calc R 1 . H
C39 .7363(4) .6390(3) -.2786(7) .053(2) Uani d . 1 . C
H39A .7396 .6499 -.3497 .064 Uiso calc R 1 . H
C40 .7538(4) .6709(4) -.1966(7) .048(2) Uani d . 1 . C
C41 .7787(4) .7216(4) -.2162(8) .062(3) Uani d . 1 . C
H41A .7838 .7337 -.2862 .074 Uiso calc R 1 . H
C42 .7948(4) .7519(4) -.1324(9) .066(3) Uani d . 1 . C
H42A .8106 .7853 -.1449 .079 Uiso calc R 1 . H
C43 .7879(4) .7339(4) -.0273(9) .052(2) Uani d . 1 . C
C44 .8037(4) .7629(4) .0622(8) .059(3) Uani d . 1 . C
H44A .8187 .7970 .0543 .071 Uiso calc R 1 . H
C45 .7972(4) .7417(4) .1606(9) .055(3) Uani d . 1 . C
H45A .8079 .7611 .2207 .066 Uiso calc R 1 . H
C46 .7750(4) .6917(4) .1730(8) .049(2) Uani d . 1 . C
H46A .7713 .6771 .2413 .059 Uiso calc R 1 . H
C47 .7651(3) .6851(3) -.0080(7) .038(2) Uani d . 1 . C
C48 .7481(3) .6537(3) -.0948(7) .036(2) Uani d . 1 . C
C49 .8337(3) .5505(4) .0208(8) .051(2) Uani d . 1 . C
H49A .8236 .5587 -.0492 .061 Uiso calc R 1 . H
C50 .8846(4) .5296(5) .0401(9) .064(3) Uani d . 1 . C
H50A .9082 .5236 -.0166 .077 Uiso calc R 1 . H
C51 .8993(4) .5182(4) .1394(9) .058(3) Uani d . 1 . C
H51A .9335 .5043 .1520 .070 Uiso calc R 1 . H
C52 .8656(3) .5265(3) .2236(8) .044(2) Uani d . 1 . C
C53 .8765(4) .5142(4) .3318(9) .053(2) Uani d . 1 . C
H53A .9097 .4994 .3500 .064 Uiso calc R 1 . H
C54 .8411(4) .5231(4) .4068(7) .051(2) Uani d . 1 . C
H54A .8502 .5151 .4775 .061 Uiso calc R 1 . H
C55 .7903(4) .5440(3) .3856(7) .042(2) Uani d . 1 . C
C56 .7511(4) .5549(4) .4609(7) .049(2) Uani d . 1 . C
H56A .7571 .5467 .5328 .059 Uiso calc R 1 . H
C57 .7050(4) .5771(4) .4311(8) .048(2) Uani d . 1 . C
H57A .6788 .5848 .4822 .057 Uiso calc R 1 . H
C58 .6959(3) .5885(3) .3268(7) .038(2) Uani d . 1 . C
H58A .6632 .6042 .3080 .046 Uiso calc R 1 . H
C59 .7783(3) .5566(3) .2812(7) .035(2) Uani d . 1 . C
C60 .8151(3) .5468(3) .1992(7) .038(2) Uani d . 1 . C
C61 .7051(3) .4700(3) .0684(7) .043(2) Uani d . 1 . C
H61A .7422 .4651 .0738 .052 Uiso calc R 1 . H
C62 .6737(4) .4260(4) .0542(8) .054(3) Uani d . 1 . C
H62A .6892 .3921 .0494 .065 Uiso calc R 1 . H
C63 .6201(4) .4315(4) .0471(8) .055(3) Uani d . 1 . C
H63A .5985 .4015 .0363 .066 Uiso calc R 1 . H
C64 .5977(3) .4807(3) .0557(6) .038(2) Uani d . 1 . C
C65 .5421(4) .4908(4) .0513(8) .058(3) Uani d . 1 . C
H65A .5183 .4626 .0392 .070 Uiso calc R 1 . H
C66 .5235(4) .5397(4) .0642(7) .058(3) Uani d . 1 . C
H66A .4865 .5450 .0644 .069 Uiso calc R 1 . H
C67 .5572(3) .5843(3) .0776(7) .046(2) Uani d . 1 . C
C68 .5400(4) .6362(4) .0896(9) .062(3) Uani d . 1 . C
H68A .5033 .6439 .0895 .075 Uiso calc R 1 . H
C69 .5751(4) .6748(4) .1010(10) .067(3) Uani d . 1 . C
H69A .5631 .7100 .110 .080 Uiso calc R 1 . H
C70 .6291(3) .6645(3) .1002(8) .046(2) Uani d . 1 . C
H70A .6532 .6930 .1056 .055 Uiso calc R 1 . H
C71 .6122(3) .5758(3) .0813(7) .036(2) Uani d . 1 . C
C72 .6324(3) .5240(3) .0698(6) .035(2) Uani d . 1 . C
P1 .30760(10) -.14820(10) .2061(2) .0588(7) Uani d . 1 . P
F1 .3247(3) -.2061(3) .1750(7) .109(3) Uani d . 1 . F
F2 .2887(3) -.0898(3) .2337(7) .098(2) Uani d . 1 . F
F3 .2898(3) -.1669(3) .3169(6) .115(3) Uani d . 1 . F
F4 .3232(4) -.1303(4) .0928(7) .134(3) Uani d . 1 . F
F5 .3633(3) -.1344(4) .2486(7) .123(3) Uani d . 1 . F
F6 .2504(3) -.1613(3) .1624(6) .090(2) Uani d . 1 . F
P2 .81710(10) .36570(10) .2193(2) .0592(7) Uani d . 1 . P
F7 .7944(4) .3547(6) .3275(8) .190(6) Uani d . 1 . F
F8 .8378(4) .3749(6) .1096(8) .195(6) Uani d . 1 . F
F9 .8350(4) .3087(4) .2020(10) .206(7) Uani d . 1 . F
F10 .7967(3) .4228(3) .2250(10) .146(4) Uani d . 1 . F
F11 .8723(3) .3846(4) .2642(7) .125(3) Uani d . 1 . F
F12 .7615(3) .3484(3) .1717(6) .090(2) Uani d . 1 . F
P3 .64830(10) .44480(10) -.3032(3) .0557(7) Uani d . 1 . P
F13 .6565(6) .4901(4) -.3805(8) .197(6) Uani d . 1 . F
F14 .6471(4) .3974(3) -.2240(9) .129(3) Uani d . 1 . F
F15 .7051(3) .4563(3) -.2590(10) .153(5) Uani d . 1 . F
F16 .5942(3) .4318(3) -.3400(10) .188(6) Uani d . 1 . F
F17 .6294(3) .4857(4) -.2191(9) .138(4) Uani d . 1 . F
F18 .6695(3) .4007(3) -.3760(10) .152(5) Uani d . 1 . F
P4 .93540(10) .85690(10) -.0339(3) .0710(10) Uani d . 1 . P
F19 .8901(4) .8668(4) .0507(9) .149(4) Uani d . 1 . F
F20 .9763(4) .8393(7) -.1115(9) .218(7) Uani d . 1 . F
F21 .9430(4) .8026(4) .0211(9) .148(4) Uani d . 1 . F
F22 .9248(4) .9100(4) -.0820(10) .243(9) Uani d . 1 . F
F23 .9796(3) .8771(3) .0440(10) .167(5) Uani d . 1 . F
F24 .8890(3) .8354(4) -.1009(8) .132(3) Uani d . 1 . F
N100 1.0852(6) .3161(6) .582(2) .180(8) Uani d . 1 . N
C100 1.0392(7) .3246(6) .5200(10) .102(5) Uani d . 1 . C
C101 1.0022(6) .3312(6) .4760(10) .114(6) Uani d . 1 . C
H10B 1.0105 .344 .406 .171 Uiso calc R 1 . H
H10C .981 .357 .513 .171 Uiso calc R 1 . H
H10D .983 .298 .471 .171 Uiso calc R 1 . H
N200 .9686(5) .4704(5) .537(2) .151(7) Uani d . 1 . N
C200 .9366(6) .4356(6) .5270(10) .088(4) Uani d . 1 . C
C201 .8969(6) .3952(5) .5150(10) .106(5) Uani d . 1 . C
H20B .895 .384 .442 .158 Uiso calc R 1 . H
H20C .8626 .409 .537 .158 Uiso calc R 1 . H
H20D .906 .365 .559 .158 Uiso calc R 1 . H
C300 .8361(9) .4436(8) -.188(2) .180(10) Uani d . 1 . C
H30B .825 .411 -.223 .275 Uiso calc R 1 . H
H30C .810 .453 -.134 .275 Uiso calc R 1 . H
H30D .871 .438 -.15 .275 Uiso calc R 1 . H
C301 .8403(9) .4876(9) -.268(2) .158(6) Uani d . 1 . C
H30E .864 .4771 -.326 .189 Uiso calc R 1 . H
H30F .8052 .4956 -.298 .189 Uiso calc R 1 . H
C302 .8746(8) .5801(8) -.280(2) .158(6) Uani d . 1 . C
H30G .9034 .5705 -.329 .189 Uiso calc R 1 . H
H30H .8435 .5902 -.322 .189 Uiso calc R 1 . H
C303 .8900(6) .6219(7) -.220(2) .133(6) Uani d . 1 . C
H30I .891 .654 -.263 .200 Uiso calc R 1 . H
H30J .925 .615 -.192 .200 Uiso calc R 1 . H
H30K .865 .627 -.162 .200 Uiso calc R 1 . H
O1 .8611(5) .5337(6) -.2140(10) .148(5) Uani d . 1 . O
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
Ru1 N1 . 2.066(6) y
Ru1 N2 . 2.063(7) y
Ru1 N3 . 2.068(6) y
Ru1 N4 . 2.061(8) y
Ru1 N5 . 2.079(6) y
Ru1 N6 . 2.061(6) y
Ru2 N7 . 2.058(8) y
Ru2 N8 . 2.082(6) y
Ru2 N9 . 2.061(6) y
Ru2 N10 . 2.067(8) y
Ru2 N11 . 2.068(6) y
Ru2 N12 . 2.070(6) y
N1 C1 . 1.330(10) ?
N1 C12 . 1.370(10) ?
N2 C10 . 1.340(10) ?
N2 C11 . 1.400(10) ?
N3 C13 . 1.330(10) ?
N3 C24 . 1.370(10) ?
N4 C22 . 1.320(10) ?
N4 C23 . 1.370(10) ?
N5 C25 . 1.323(9) ?
N5 C36 . 1.368(9) ?
N6 C34 . 1.330(10) ?
N6 C35 . 1.370(10) ?
N7 C37 . 1.330(10) ?
N7 C48 . 1.400(10) ?
N8 C46 . 1.330(10) ?
N8 C47 . 1.360(10) ?
N9 C49 . 1.330(10) ?
N9 C60 . 1.370(10) ?
N10 C58 . 1.340(10) ?
N10 C59 . 1.380(10) ?
N11 C61 . 1.317(9) ?
N11 C72 . 1.381(9) ?
N12 C70 . 1.337(9) ?
N12 C71 . 1.350(10) ?
C1 C2 . 1.420(10) ?
C2 C3 . 1.34(2) ?
C3 C4 . 1.39(2) ?
C4 C12 . 1.390(10) ?
C4 C5 . 1.45(2) ?
C5 C6 . 1.330(10) ?
C6 C7 . 1.440(10) ?
C7 C11 . 1.390(10) ?
C7 C8 . 1.410(10) ?
C8 C9 . 1.340(10) ?
C9 C10 . 1.400(10) ?
C11 C12 . 1.420(10) ?
C13 C14 . 1.370(10) ?
C14 C15 . 1.37(2) ?
C15 C16 . 1.410(10) ?
C16 C17 . 1.410(10) ?
C16 C24 . 1.420(10) ?
C17 C18 . 1.340(10) ?
C18 C19 . 1.450(10) ?
C19 C23 . 1.380(10) ?
C19 C20 . 1.410(10) ?
C20 C21 . 1.370(10) ?
C21 C22 . 1.390(10) ?
C23 C24 . 1.420(10) ?
C25 C26 . 1.390(10) ?
C26 C27 . 1.360(10) ?
C27 C28 . 1.360(10) ?
C28 C36 . 1.410(10) ?
C28 C29 . 1.440(10) ?
C29 C30 . 1.340(10) ?
C30 C31 . 1.440(10) ?
C31 C35 . 1.400(10) ?
C31 C32 . 1.420(10) ?
C32 C33 . 1.34(2) ?
C33 C34 . 1.410(10) ?
C35 C36 . 1.420(10) ?
C37 C38 . 1.410(10) ?
C38 C39 . 1.370(10) ?
C39 C40 . 1.390(10) ?
C40 C48 . 1.370(10) ?
C40 C41 . 1.460(10) ?
C41 C42 . 1.38(2) ?
C42 C43 . 1.420(10) ?
C43 C47 . 1.390(10) ?
C43 C44 . 1.410(10) ?
C44 C45 . 1.370(10) ?
C45 C46 . 1.400(10) ?
C47 C48 . 1.430(10) ?
C49 C50 . 1.420(10) ?
C50 C51 . 1.350(10) ?
C51 C52 . 1.390(10) ?
C52 C60 . 1.420(10) ?
C52 C53 . 1.440(10) ?
C53 C54 . 1.330(10) ?
C54 C55 . 1.420(10) ?
C55 C59 . 1.400(10) ?
C55 C56 . 1.410(10) ?
C56 C57 . 1.350(10) ?
C57 C58 . 1.380(10) ?
C59 C60 . 1.420(10) ?
C61 C62 . 1.380(10) ?
C62 C63 . 1.370(10) ?
C63 C64 . 1.370(10) ?
C64 C72 . 1.420(10) ?
C64 C65 . 1.430(10) ?
C65 C66 . 1.340(10) ?
C66 C67 . 1.430(10) ?
C67 C68 . 1.400(10) ?
C67 C71 . 1.410(10) ?
C68 C69 . 1.330(10) ?
C69 C70 . 1.400(10) ?
C71 C72 . 1.420(10) ?
P1 F1 . 1.580(8) ?
P1 F2 . 1.596(7) ?
P1 F3 . 1.554(8) ?
P1 F4 . 1.564(9) ?
P1 F5 . 1.555(8) ?
P1 F6 . 1.588(7) ?
P2 F7 . 1.518(9) ?
P2 F8 . 1.510(10) ?
P2 F9 . 1.530(10) ?
P2 F10 . 1.540(7) ?
P2 F11 . 1.587(8) ?
P2 F12 . 1.598(7) ?
P3 F13 . 1.526(9) ?
P3 F14 . 1.570(9) ?
P3 F15 . 1.575(8) ?
P3 F16 . 1.487(8) ?
P3 F17 . 1.567(8) ?
P3 F18 . 1.551(8) ?
P4 F19 . 1.590(10) ?
P4 F20 . 1.500(10) ?
P4 F21 . 1.557(9) ?
P4 F22 . 1.503(9) ?
P4 F23 . 1.579(8) ?
P4 F24 . 1.552(8) ?
N100 C100 . 1.43(2) ?
C100 C101 . 1.11(2) ?
N200 C200 . 1.21(2) ?
C200 C201 . 1.45(2) ?
C300 C301 . 1.51(3) ?
C301 O1 . 1.46(2) ?
C302 C303 . 1.36(2) ?
C302 O1 . 1.49(2) ?