#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011634.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_7011634
loop_
_publ_author_name
'Bruce, Michael I.'
'Zaitseva, Natasha N.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Synthesis of carbido and related derivatives from calcium carbide and
 ruthenium carbonyl clusters
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3879
_journal_paper_doi               10.1039/b202364b
_journal_year                    2002
_chemical_formula_sum            'C70.5 H54.5 Cl1.5 N2 O12 P4 Ru6'
_chemical_formula_weight         1905.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             01-12-05
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.636(2)
_cell_angle_beta                 99.454(2)
_cell_angle_gamma                105.195(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0790(10)
_cell_length_b                   15.2540(10)
_cell_length_c                   19.114(2)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      1.4
_cell_volume                     3624.2(5)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            72818
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  .80
_exptl_absorpt_correction_T_min  .57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       prism
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .3
_refine_diff_density_max         1.831
_refine_diff_density_min         -1.391
_refine_ls_goodness_of_fit_all   1.344
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     972
_refine_ls_number_reflns         19208
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          .098
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          .191
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .162
_refine_ls_wR_factor_ref         .113
_reflns_d_resolution_high        .667
_reflns_d_resolution_low         18.753
_reflns_Friedel_coverage         0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_gt                19971
_reflns_number_total             25430
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b202364b.txt
_cod_data_source_block           br846
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7011634
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 .57368(4) .17871(3) .68460(3) .02461(17) Uani ? ? .8818(5) ? ?
Ru2 .59168(3) .32850(3) .78017(2) .01804(15) Uani ? ? .8818(5) ? ?
Ru3 .59179(3) .45804(3) .68299(2) .02112(16) Uani ? ? .8818(5) ? ?
Ru4 .74099(4) .62401(3) .68306(2) .02256(16) Uani ? ? .8818(5) ? ?
Ru5 .81399(3) .48380(3) .75797(2) .01919(15) Uani ? ? .8818(5) ? ?
Ru6 .71142(3) .34362(3) .66139(2) .02129(16) Uani ? ? .8818(5) ? ?
Ru1' .5849(3) .2223(2) .66230(19) .0258(12) Uani ? ? .1182(5) ? ?
Ru2' .6061(3) .3571(2) .77251(15) .0216(11) Uani ? ? .1182(5) ? ?
Ru3' .5956(3) .4952(2) .68274(18) .0255(12) Uani ? ? .1182(5) ? ?
Ru4' .7571(4) .6512(3) .6903(2) .0323(15) Uani ? ? .1182(5) ? ?
Ru5' .8291(3) .5076(2) .74711(17) .0214(11) Uani ? ? .1182(5) ? ?
Ru6' .7010(3) .3922(2) .62522(16) .0230(11) Uani ? ? .1182(5) ? ?
P1' .4615(11) .1137(9) .7034(7) .032(2) Uiso ? ? .1182(5) ? ?
P2' .4640(9) .2654(8) .8071(6) .026(2) Uiso ? ? .1182(5) ? ?
P3' .9153(14) .7285(11) .7110(9) .045(3) Uiso ? ? .1182(5) ? ?
P4' .9919(16) .5787(13) .7467(10) .053(4) Uiso ? ? .1182(5) ? ?
C11 .5881(6) .1076(5) .6081(4) .052(3) Uani ? ? 1.00000 ? ?
O11 .6003(7) .0705(5) .5584(4) .085(4) Uani ? ? 1.00000 ? ?
C12 .6673(5) .1350(4) .7553(4) .043(3) Uani ? ? 1.00000 ? ?
O12 .7214(5) .1056(5) .7930(4) .069(3) Uani ? ? 1.00000 ? ?
C21 .5886(5) .4323(4) .8365(3) .036(2) Uani ? ? 1.00000 ? ?
O21 .5821(5) .4856(3) .8766(3) .051(2) Uani ? ? 1.00000 ? ?
C22 .6708(5) .2818(4) .8529(3) .034(2) Uani ? ? 1.00000 ? ?
O22 .7200(4) .2541(4) .9008(3) .052(2) Uani ? ? 1.00000 ? ?
C31 .4955(6) .4606(5) .5996(4) .045(3) Uani ? ? 1.00000 ? ?
O31 .4325(6) .4593(5) .5514(4) .086(4) Uani ? ? 1.00000 ? ?
C32 .5232(6) .5340(5) .7259(4) .044(3) Uani ? ? 1.00000 ? ?
O32 .4740(6) .5773(5) .7491(4) .074(4) Uani ? ? 1.00000 ? ?
C41 .6634(6) .6864(5) .6172(4) .046(3) Uani ? ? 1.00000 ? ?
O41 .6140(6) .7203(4) .5777(3) .071(3) Uani ? ? 1.00000 ? ?
C42 .7157(5) .6807(4) .7667(4) .039(3) Uani ? ? 1.00000 ? ?
O42 .7030(5) .7169(4) .8156(3) .060(3) Uani ? ? 1.00000 ? ?
C51 .8141(5) .5438(4) .8438(3) .033(2) Uani ? ? 1.00000 ? ?
O51 .8124(5) .5793(4) .8964(3) .055(2) Uani ? ? 1.00000 ? ?
C52 .8701(5) .3887(4) .7971(4) .041(3) Uani ? ? 1.00000 ? ?
O52 .9127(4) .3398(4) .8249(4) .062(3) Uani ? ? 1.00000 ? ?
C61 .6927(5) .3210(5) .5644(4) .041(3) Uani ? ? 1.00000 ? ?
O61 .6771(6) .3059(4) .5036(3) .064(3) Uani ? ? 1.00000 ? ?
C62 .8018(5) .2651(5) .6757(4) .047(3) Uani ? ? 1.00000 ? ?
O62 .8598(4) .2175(4) .6798(4) .060(3) Uani ? ? 1.00000 ? ?
C1 .5485(5) .3131(4) .6677(3) .032(2) Uani ? ? 1.00000 ? ?
C2 .4673(5) .2511(4) .6198(3) .036(2) Uani ? ? 1.00000 ? ?
C3 .7402(4) .4873(3) .6509(3) .0267(18) Uani ? ? 1.00000 ? ?
C4 .7704(5) .5439(4) .5947(3) .031(2) Uani ? ? 1.00000 ? ?
P1 .42524(12) .07927(10) .71558(9) .0262(5) Uani ? ? .8818(5) ? ?
C111 .4248(6) -.0383(4) .7305(5) .050(3) Uani ? ? 1.00000 ? ?
C112 .3599(10) -.0885(8) .7691(6) .034(2) Uiso ? ? .50000 ? ?
C113 .3707(14) -.1832(12) .7794(9) .056(4) Uiso ? ? .50000 ? ?
C114 .4230(17) -.2191(15) .7392(11) .070(5) Uiso ? ? .50000 ? ?
C115 .463(3) -.171(2) .6821(17) .110(9) Uiso ? ? .50000 ? ?
C116 .468(2) -.071(2) .6629(16) .102(8) Uiso ? ? .50000 ? ?
C112' .3483(17) -.0953(15) .7776(11) .071(5) Uiso ? ? .50000 ? ?
C113' .3432(10) -.1791(8) .7889(7) .035(2) Uiso ? ? .50000 ? ?
C114' .4191(13) -.2186(11) .7694(9) .050(3) Uiso ? ? .50000 ? ?
C115' .4974(12) -.1686(10) .7258(8) .045(3) Uiso ? ? .50000 ? ?
C116' .4953(10) -.0809(8) .7090(7) .036(2) Uiso ? ? .50000 ? ?
C10 .4075(5) .1194(4) .8014(3) .036(2) Uani ? ? 1.00000 ? ?
C121 .3028(6) .0664(5) .6536(4) .043(3) Uani ? ? 1.00000 ? ?
C122 .2091(11) .0699(9) .6671(7) .039(3) Uiso ? ? .50000 ? ?
C123 .1223(14) .0662(12) .6098(9) .055(4) Uiso ? ? .50000 ? ?
C124 .1365(14) .0626(11) .5452(9) .053(3) Uiso ? ? .50000 ? ?
C125 .2295(13) .0461(11) .5219(9) .051(3) Uiso ? ? .50000 ? ?
C126 .3151(11) .0483(9) .5788(7) .041(3) Uiso ? ? .50000 ? ?
C122' .2017(13) .0481(11) .6944(9) .052(3) Uiso ? ? .50000 ? ?
C123' .1055(15) .0418(13) .6472(10) .061(4) Uiso ? ? .50000 ? ?
C124' .0963(18) .0528(15) .5762(12) .072(5) Uiso ? ? .50000 ? ?
C125' .1835(15) .0652(13) .5429(10) .060(4) Uiso ? ? .50000 ? ?
C126' .2908(14) .0756(12) .5873(9) .056(4) Uiso ? ? .50000 ? ?
P2 .43570(11) .24334(9) .81335(8) .0206(5) Uani ? ? .8818(5) ? ?
C211 .3105(4) .2691(4) .7743(3) .029(2) Uani ? ? 1.00000 ? ?
C212 .3064(5) .3305(4) .7226(4) .037(2) Uani ? ? 1.00000 ? ?
C213 .2127(5) .3528(5) .6955(4) .047(3) Uani ? ? 1.00000 ? ?
C214 .1194(5) .3104(5) .7213(4) .045(3) Uani ? ? 1.00000 ? ?
C215 .1205(5) .2494(5) .7717(4) .047(3) Uani ? ? 1.00000 ? ?
C216 .2155(5) .2275(5) .7990(4) .042(3) Uani ? ? 1.00000 ? ?
C20 1.0008(5) .6995(4) .7617(3) .032(2) Uani ? ? 1.00000 ? ?
C221 .4387(5) .2636(4) .9078(3) .034(2) Uani ? ? 1.00000 ? ?
C222 .4797(7) .2103(6) .9591(4) .048(3) Uani ? ? 1.00000 ? ?
C223 .4924(8) .2334(7) 1.0304(4) .060(4) Uani ? ? 1.00000 ? ?
C224 .4583(8) .3070(7) 1.0518(4) .063(4) Uani ? ? 1.00000 ? ?
C225 .4142(8) .3554(6) 1.0027(4) .057(4) Uani ? ? 1.00000 ? ?
C226 .4047(6) .3360(5) .9302(4) .046(3) Uani ? ? 1.00000 ? ?
P3 .90548(13) .73227(10) .69190(8) .0269(6) Uani ? ? .8818(5) ? ?
C311 .9737(6) .7550(4) .6155(4) .042(3) Uani ? ? 1.00000 ? ?
C312 1.0844(7) .8004(6) .6268(5) .059(4) Uani ? ? 1.00000 ? ?
C313 1.1378(9) .8223(8) .5677(7) .085(6) Uani ? ? 1.00000 ? ?
C314 1.0791(10) .7976(6) .5015(6) .077(5) Uani ? ? 1.00000 ? ?
C315 .9681(9) .7576(5) .4894(5) .068(4) Uani ? ? 1.00000 ? ?
C316 .9181(7) .7365(5) .5484(4) .049(3) Uani ? ? 1.00000 ? ?
C321 .9099(6) .8487(4) .7227(4) .046(3) Uani ? ? 1.00000 ? ?
C322 .9822(7) .8976(5) .7790(6) .076(5) Uani ? ? 1.00000 ? ?
C323 .9799(9) .9829(6) .7988(8) .101(7) Uani ? ? 1.00000 ? ?
C324 .9082(8) 1.0258(5) .7586(8) .093(6) Uani ? ? 1.00000 ? ?
C325 .8387(9) .9791(5) .6966(7) .084(6) Uani ? ? 1.00000 ? ?
C326 .8385(8) .8903(6) .6827(6) .067(5) Uani ? ? 1.00000 ? ?
P4 .98663(12) .57489(10) .75710(7) .0220(5) Uani ? ? .8818(5) ? ?
C411 1.0542(5) .5584(4) .6825(3) .029(2) Uani ? ? 1.00000 ? ?
C412 1.1553(5) .6170(4) .6778(3) .038(2) Uani ? ? 1.00000 ? ?
C413 1.2075(7) .6052(5) .6234(4) .049(3) Uani ? ? 1.00000 ? ?
C414 1.1617(6) .5325(5) .5720(4) .045(3) Uani ? ? 1.00000 ? ?
C415 1.0628(6) .4746(4) .5773(3) .039(3) Uani ? ? 1.00000 ? ?
C416 1.0083(5) .4861(4) .6322(3) .032(2) Uani ? ? 1.00000 ? ?
C421 1.0875(5) .5663(4) .8341(3) .034(2) Uani ? ? 1.00000 ? ?
C422 1.0798(7) .6011(8) .9009(4) .067(4) Uani ? ? 1.00000 ? ?
C423 1.1538(9) .5939(8) .9598(5) .077(5) Uani ? ? 1.00000 ? ?
C424 1.2424(10) .5566(8) .9520(5) .084(6) Uani ? ? 1.00000 ? ?
C425 1.2476(10) .5285(9) .8895(6) .089(6) Uani ? ? 1.00000 ? ?
C426 1.1707(9) .5279(7) .8287(4) .068(4) Uani ? ? 1.00000 ? ?
Cl1 .9561(9) .7278(7) 1.0484(5) .093(6) Uani ? ? .318(3) ? ?
Cl2 .8345(6) .8605(5) 1.0330(4) .062(3) Uani ? ? .318(3) ? ?
Cl3 .9439(6) .8282(5) .9218(3) .060(3) Uani ? ? .318(3) ? ?
C0 .8735(12) .7760(10) .9872(8) .053(5) Uiso ? ? .318(3) ? ?
Cl1' .8924(15) .7053(17) 1.0362(10) .176(18) Uani ? ? .182(3) ? ?
Cl2' 1.0566(17) .8495(17) 1.0823(10) .151(18) Uani ? ? .182(3) ? ?
Cl3' 1.0030(17) .7969(12) .9451(13) .140(16) Uani ? ? .182(3) ? ?
C0' .9548(13) .8057(11) 1.0167(9) .18(5) Uiso ? ? .182(3) ? ?
C012 .698(2) -.0774(13) .8787(14) .183(17) Uani ? ? 1.00000 ? ?
C011 .6250(13) -.0306(10) .8974(7) .103(8) Uani ? ? 1.00000 ? ?
N011 .5676(13) .0085(9) .9140(7) .133(9) Uani ? ? 1.00000 ? ?
C022 .7522(18) .1498(18) 1.0449(10) .178(17) Uani ? ? 1.00000 ? ?
C021 .7622(11) .0648(15) 1.0735(8) .142(12) Uani ? ? 1.00000 ? ?
N021 .7775(10) -.0041(12) 1.0954(10) .174(12) Uani ? ? 1.00000 ? ?
H2a .49246 .29193 .58520 .04300 Uiso ? ? 1.00000 ? ?
H2b .41133 .19641 .60920 .04300 Uiso ? ? 1.00000 ? ?
H4a .84064 .58542 .60151 .03900 Uiso ? ? 1.00000 ? ?
H4b .72327 .53928 .55097 .03900 Uiso ? ? 1.00000 ? ?
H112 .30535 -.06961 .78799 .04600 Uiso ? ? .50000 ? ?
H113 .33739 -.21379 .81846 .08200 Uiso ? ? .50000 ? ?
H114 .42765 -.27956 .75093 .11100 Uiso ? ? .50000 ? ?
H115 .49635 -.20309 .65126 .18400 Uiso ? ? .50000 ? ?
H116 .50121 -.03516 .63092 .16400 Uiso ? ? .50000 ? ?
H112' .30961 -.06140 .80650 .04600 Uiso ? ? .50000 ? ?
H113' .28626 -.21751 .80903 .08200 Uiso ? ? .50000 ? ?
H114' .42304 -.27954 .78129 .11100 Uiso ? ? .50000 ? ?
H115' .54985 -.19408 .71081 .18400 Uiso ? ? .50000 ? ?
H116' .54781 -.04681 .68404 .16400 Uiso ? ? .50000 ? ?
H122 .19619 .07496 .71471 .05800 Uiso ? ? .50000 ? ?
H123 .05656 .07435 .61764 .06700 Uiso ? ? .50000 ? ?
H124 .07543 .06341 .50815 .06700 Uiso ? ? .50000 ? ?
H125 .23235 .03761 .47327 .06900 Uiso ? ? .50000 ? ?
H126 .37905 .03721 .56675 .05800 Uiso ? ? .50000 ? ?
H122' .20590 .04442 .74676 .08400 Uiso ? ? .50000 ? ?
H123' .04183 .03048 .66459 .08600 Uiso ? ? .50000 ? ?
H124' .02399 .04161 .54993 .08800 Uiso ? ? .50000 ? ?
H125' .17361 .08021 .49592 .06700 Uiso ? ? .50000 ? ?
H126' .35366 .08576 .56480 .05600 Uiso ? ? .50000 ? ?
H10a .45450 .09755 .84079 .04500 Uiso ? ? 1.00000 ? ?
H10b .33458 .09058 .81076 .04500 Uiso ? ? 1.00000 ? ?
H212 .37104 .35791 .70635 .04600 Uiso ? ? 1.00000 ? ?
H213 .21067 .39533 .66201 .05700 Uiso ? ? 1.00000 ? ?
H214 .05182 .32028 .70221 .05800 Uiso ? ? 1.00000 ? ?
H215 .05433 .21917 .79016 .06300 Uiso ? ? 1.00000 ? ?
H216 .21528 .18081 .83616 .05300 Uiso ? ? 1.00000 ? ?
H20a 1.07247 .72878 .75570 .04100 Uiso ? ? 1.00000 ? ?
H20b .99041 .71476 .80745 .04100 Uiso ? ? 1.00000 ? ?
H222 .50772 .16159 .94671 .06100 Uiso ? ? 1.00000 ? ?
H223 .52662 .20047 1.06668 .08500 Uiso ? ? 1.00000 ? ?
H224 .46981 .32325 1.10337 .07900 Uiso ? ? 1.00000 ? ?
H225 .39022 .40701 1.01802 .07500 Uiso ? ? 1.00000 ? ?
H226 .36953 .36525 .89820 .05700 Uiso ? ? 1.00000 ? ?
H312 1.12162 .81831 .67402 .07400 Uiso ? ? 1.00000 ? ?
H313 1.20909 .85135 .57492 .09900 Uiso ? ? 1.00000 ? ?
H314 1.11322 .80951 .46109 .09700 Uiso ? ? 1.00000 ? ?
H315 .92685 .74521 .44207 .09200 Uiso ? ? 1.00000 ? ?
H316 .83789 .70744 .54141 .06300 Uiso ? ? 1.00000 ? ?
H322 1.02646 .86393 .81179 .10100 Uiso ? ? 1.00000 ? ?
H323 1.01986 1.00843 .84987 .13200 Uiso ? ? 1.00000 ? ?
H324 .90776 1.08422 .77472 .13600 Uiso ? ? 1.00000 ? ?
H325 .78585 1.00379 .67099 .09800 Uiso ? ? 1.00000 ? ?
H326 .79056 .85766 .63941 .08800 Uiso ? ? 1.00000 ? ?
H412 1.18621 .66443 .71235 .04700 Uiso ? ? 1.00000 ? ?
H413 1.27662 .64578 .62001 .06000 Uiso ? ? 1.00000 ? ?
H414 1.19623 .52227 .53475 .05600 Uiso ? ? 1.00000 ? ?
H415 1.02967 .42534 .54181 .04600 Uiso ? ? 1.00000 ? ?
H416 .93921 .44450 .63469 .03500 Uiso ? ? 1.00000 ? ?
H422 1.02452 .62748 .90483 .07700 Uiso ? ? 1.00000 ? ?
H423 1.15317 .62220 1.00389 .09900 Uiso ? ? 1.00000 ? ?
H424 1.28995 .55104 .99404 .09700 Uiso ? ? 1.00000 ? ?
H425 1.31134 .50618 .88160 .10600 Uiso ? ? 1.00000 ? ?
H426 1.17791 .50248 .78321 .07500 Uiso ? ? 1.00000 ? ?
H012a .71932 -.04894 .83682 .22500 Uiso ? ? 1.00000 ? ?
H012b .65864 -.13823 .86654 .22500 Uiso ? ? 1.00000 ? ?
H012c .75762 -.07535 .91727 .22500 Uiso ? ? 1.00000 ? ?
H022a .67399 .13804 1.02773 .24000 Uiso ? ? 1.00000 ? ?
H022b .78153 .14882 1.00018 .24000 Uiso ? ? 1.00000 ? ?
H022c .78363 .19728 1.07274 .24000 Uiso ? ? 1.00000 ? ?
H0 .81421 .72615 .96958 .07500 Uiso ? ? .318(3) ? ?
H0' .89832 .83567 1.00379 .08500 Uiso ? ? .182(3) ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 141 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 109 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 3 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 24 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 12 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru2 Ru1 Ru6 . . . 63.133(16) ?
Ru2 Ru1 C11 . . . 162.7(2) ?
Ru2 Ru1 C12 . . . 89.0(2) ?
Ru2 Ru1 C1 . . . 47.80(15) ?
Ru2 Ru1 C2 . . . 79.32(16) ?
Ru2 Ru1 P1 . . . 98.89(5) ?
Ru6 Ru1 C11 . . . 99.7(2) ?
Ru6 Ru1 C12 . . . 99.93(18) ?
Ru6 Ru1 C1 . . . 47.93(15) ?
Ru6 Ru1 C2 . . . 75.72(15) ?
Ru6 Ru1 P1 . . . 158.45(5) ?
C11 Ru1 C12 . . . 96.1(3) ?
C11 Ru1 C1 . . . 120.1(3) ?
C11 Ru1 C2 . . . 95.4(3) ?
C11 Ru1 P1 . . . 97.5(2) ?
C12 Ru1 C1 . . . 132.4(2) ?
C12 Ru1 C2 . . . 168.2(3) ?
C12 Ru1 P1 . . . 91.0(2) ?
C1 Ru1 C2 . . . 37.4(2) ?
C1 Ru1 P1 . . . 111.57(17) ?
C2 Ru1 P1 . . . 89.85(16) ?
Ru1 Ru2 Ru3 . . . 97.98(2) ?
Ru1 Ru2 Ru6 . . . 57.207(16) ?
Ru1 Ru2 C21 . . . 172.67(19) ?
Ru1 Ru2 C22 . . . 92.1(2) ?
Ru1 Ru2 C1 . . . 49.43(18) ?
Ru1 Ru2 P2 . . . 86.59(4) ?
Ru3 Ru2 Ru6 . . . 56.753(17) ?
Ru3 Ru2 C21 . . . 77.3(2) ?
Ru3 Ru2 C22 . . . 147.16(17) ?
Ru3 Ru2 C1 . . . 50.43(16) ?
Ru3 Ru2 P2 . . . 122.27(4) ?
Ru6 Ru2 C21 . . . 122.67(19) ?
Ru6 Ru2 C22 . . . 105.6(2) ?
Ru6 Ru2 C1 . . . 45.06(17) ?
Ru6 Ru2 P2 . . . 140.61(4) ?
C21 Ru2 C22 . . . 94.8(3) ?
C21 Ru2 C1 . . . 124.4(3) ?
C21 Ru2 P2 . . . 91.16(19) ?
C22 Ru2 C1 . . . 138.8(3) ?
C22 Ru2 P2 . . . 89.33(18) ?
C1 Ru2 P2 . . . 100.78(15) ?
Ru2 Ru3 Ru4 . . . 128.02(2) ?
Ru2 Ru3 Ru5 . . . 71.684(16) ?
Ru2 Ru3 Ru6 . . . 65.627(18) ?
Ru2 Ru3 C31 . . . 130.9(2) ?
Ru2 Ru3 C32 . . . 100.7(2) ?
Ru2 Ru3 C1 . . . 50.02(15) ?
Ru2 Ru3 C3 . . . 106.84(15) ?
Ru4 Ru3 Ru5 . . . 60.235(15) ?
Ru4 Ru3 Ru6 . . . 100.57(2) ?
Ru4 Ru3 C31 . . . 101.0(2) ?
Ru4 Ru3 C32 . . . 80.1(2) ?
Ru4 Ru3 C1 . . . 149.64(18) ?
Ru4 Ru3 C3 . . . 50.79(14) ?
Ru5 Ru3 Ru6 . . . 57.307(16) ?
Ru5 Ru3 Ru2' . . . 66.84(8) ?
Ru5 Ru3 C31 . . . 149.9(2) ?
Ru5 Ru3 C32 . . . 110.7(2) ?
Ru5 Ru3 C1 . . . 98.04(16) ?
Ru5 Ru3 C3 . . . 46.11(14) ?
Ru6 Ru3 C31 . . . 109.4(3) ?
Ru6 Ru3 C32 . . . 163.4(2) ?
Ru6 Ru3 C1 . . . 49.32(17) ?
Ru6 Ru3 C3 . . . 51.31(15) ?
C31 Ru3 C32 . . . 86.5(3) ?
C31 Ru3 C1 . . . 88.3(3) ?
C31 Ru3 C3 . . . 103.9(3) ?
C32 Ru3 C1 . . . 129.7(3) ?
C32 Ru3 C3 . . . 130.8(2) ?
C1 Ru3 C3 . . . 99.0(2) ?
Ru3 Ru4 Ru5 . . . 63.058(16) ?
Ru3 Ru4 C41 . . . 101.5(2) ?
Ru3 Ru4 C42 . . . 98.27(18) ?
Ru3 Ru4 C3 . . . 47.84(14) ?
Ru3 Ru4 C4 . . . 76.91(14) ?
Ru3 Ru4 P3 . . . 160.51(5) ?
Ru5 Ru4 C41 . . . 162.8(2) ?
Ru5 Ru4 C42 . . . 94.4(2) ?
Ru5 Ru4 C3 . . . 47.39(14) ?
Ru5 Ru4 C4 . . . 78.78(16) ?
Ru5 Ru4 P3 . . . 98.61(5) ?
C41 Ru4 C42 . . . 95.5(3) ?
C41 Ru4 C3 . . . 117.1(3) ?
C41 Ru4 C4 . . . 90.6(3) ?
C41 Ru4 P3 . . . 95.5(2) ?
C42 Ru4 C3 . . . 135.1(2) ?
C42 Ru4 C4 . . . 172.9(2) ?
C42 Ru4 P3 . . . 89.31(18) ?
C3 Ru4 C4 . . . 38.0(2) ?
C3 Ru4 P3 . . . 115.40(15) ?
C4 Ru4 P3 . . . 93.71(15) ?
Ru3 Ru5 Ru4 . . . 56.708(14) ?
Ru3 Ru5 Ru6 . . . 56.808(16) ?
Ru3 Ru5 C51 . . . 102.7(2) ?
Ru3 Ru5 C52 . . . 124.34(17) ?
Ru3 Ru5 C3 . . . 44.66(15) ?
Ru3 Ru5 P4 . . . 140.08(4) ?
Ru4 Ru5 Ru6 . . . 97.580(19) ?
Ru4 Ru5 C51 . . . 89.3(2) ?
Ru4 Ru5 C52 . . . 172.6(2) ?
Ru4 Ru5 C3 . . . 48.63(15) ?
Ru4 Ru5 P4 . . . 85.93(4) ?
Ru6 Ru5 C51 . . . 146.76(17) ?
Ru6 Ru5 C52 . . . 78.67(19) ?
Ru6 Ru5 C3 . . . 50.77(13) ?
Ru6 Ru5 P4 . . . 123.77(4) ?
C51 Ru5 C52 . . . 97.4(3) ?
C51 Ru5 C3 . . . 134.9(3) ?
C51 Ru5 P4 . . . 89.04(18) ?
C52 Ru5 C3 . . . 125.9(3) ?
C52 Ru5 P4 . . . 90.87(19) ?
C3 Ru5 P4 . . . 101.26(14) ?
Ru1 Ru6 Ru2 . . . 59.660(15) ?
Ru1 Ru6 Ru3 . . . 100.45(2) ?
Ru1 Ru6 Ru5 . . . 127.61(2) ?
Ru1 Ru6 C61 . . . 94.7(2) ?
Ru1 Ru6 C62 . . . 76.4(2) ?
Ru1 Ru6 C1 . . . 50.96(17) ?
Ru1 Ru6 C3 . . . 149.23(15) ?
Ru2 Ru6 Ru3 . . . 57.621(16) ?
Ru2 Ru6 Ru5 . . . 71.901(17) ?
Ru2 Ru6 C61 . . . 142.1(2) ?
Ru2 Ru6 C62 . . . 108.0(3) ?
Ru2 Ru6 C1 . . . 46.24(16) ?
Ru2 Ru6 C3 . . . 98.00(16) ?
Ru3 Ru6 Ru5 . . . 65.885(17) ?
Ru3 Ru6 C61 . . . 106.7(2) ?
Ru3 Ru6 C62 . . . 163.1(3) ?
Ru3 Ru6 C1 . . . 51.12(17) ?
Ru3 Ru6 C3 . . . 48.98(16) ?
Ru5 Ru6 C61 . . . 137.5(2) ?
Ru5 Ru6 C62 . . . 102.6(2) ?
Ru5 Ru6 C1 . . . 106.93(16) ?
Ru5 Ru6 C3 . . . 50.13(14) ?
C61 Ru6 C62 . . . 90.1(4) ?
C61 Ru6 C1 . . . 96.2(3) ?
C61 Ru6 C3 . . . 92.2(3) ?
C62 Ru6 C1 . . . 127.3(3) ?
C62 Ru6 C3 . . . 133.6(2) ?
C1 Ru6 C3 . . . 98.5(2) ?
Ru2' Ru1' Ru6' . . . 70.18(12) ?
Ru2' Ru1' P1' . . . 96.0(4) ?
Ru6' Ru1' P1' . . . 161.9(4) ?
Ru1' Ru2' Ru3' . . . 95.22(14) ?
Ru1' Ru2' P2' . . . 87.6(3) ?
Ru3' Ru2' P2' . . . 123.9(4) ?
Ru2' Ru3' Ru4' . . . 122.64(17) ?
Ru2' Ru3' Ru5' . . . 69.44(13) ?
Ru2' Ru3' Ru6' . . . 73.68(15) ?
Ru4' Ru3' Ru5' . . . 56.92(13) ?
Ru4' Ru3' Ru6' . . . 94.68(17) ?
Ru5' Ru3' Ru6' . . . 60.36(12) ?
Ru3' Ru4' Ru5' . . . 67.64(14) ?
Ru3' Ru4' P3' . . . 154.9(6) ?
Ru5' Ru4' P3' . . . 87.4(5) ?
Ru3' Ru5' Ru4' . . . 55.44(12) ?
Ru3' Ru5' Ru6' . . . 53.35(12) ?
Ru3' Ru5' P4' . . . 144.6(6) ?
Ru4' Ru5' Ru6' . . . 88.87(14) ?
Ru4' Ru5' P4' . . . 91.8(6) ?
Ru6' Ru5' P4' . . . 120.9(6) ?
Ru1' Ru6' Ru3' . . . 98.07(15) ?
Ru1' Ru6' Ru5' . . . 112.99(14) ?
Ru3' Ru6' Ru5' . . . 66.29(13) ?
Ru1 C11 O11 . . . 174.3(7) ?
Ru1 C12 O12 . . . 175.5(7) ?
Ru2 C21 O21 . . . 170.6(6) ?
Ru2 C22 O22 . . . 177.6(6) ?
Ru3 C31 O31 . . . 175.7(7) ?
Ru3 C32 O32 . . . 175.0(6) ?
Ru4 C41 O41 . . . 177.2(6) ?
Ru4 C42 O42 . . . 177.6(6) ?
Ru5 C51 O51 . . . 178.7(5) ?
Ru5 C52 O52 . . . 172.0(5) ?
Ru6 C61 O61 . . . 177.7(7) ?
Ru6 C62 O62 . . . 175.2(8) ?
Ru1 C1 Ru2 . . . 82.8(2) ?
Ru1 C1 Ru3 . . . 154.0(3) ?
Ru1 C1 Ru6 . . . 81.1(2) ?
Ru1 C1 C2 . . . 73.2(4) ?
Ru2 C1 Ru3 . . . 79.5(2) ?
Ru2 C1 Ru6 . . . 88.7(2) ?
Ru2 C1 C2 . . . 134.4(4) ?
Ru3 C1 Ru6 . . . 79.56(18) ?
Ru3 C1 C2 . . . 132.5(5) ?
Ru6 C1 C2 . . . 123.7(5) ?
Ru1 C2 C1 . . . 69.5(4) ?
Ru1 C2 H2a . . . 121.6 ?
Ru1 C2 H2b . . . 91.4 ?
C1 C2 H2a . . . 83.9 ?
C1 C2 H2b . . . 151.9 ?
H2a C2 H2b . . . 124.2 ?
Ru3 C3 Ru4 . . . 81.4(2) ?
Ru3 C3 Ru5 . . . 89.2(2) ?
Ru3 C3 Ru6 . . . 79.71(17) ?
Ru3 C3 C4 . . . 125.6(4) ?
Ru4 C3 Ru5 . . . 83.98(18) ?
Ru4 C3 Ru6 . . . 154.7(3) ?
Ru4 C3 C4 . . . 72.9(3) ?
Ru5 C3 Ru6 . . . 79.10(18) ?
Ru5 C3 C4 . . . 132.8(3) ?
Ru6 C3 C4 . . . 132.2(4) ?
Ru4 C4 C3 . . . 69.1(3) ?
Ru4 C4 H4a . . . 86.0 ?
Ru4 C4 H4b . . . 116.7 ?
C3 C4 H4a . . . 118.7 ?
C3 C4 H4b . . . 120.9 ?
H4a C4 H4b . . . 120.3 ?
Ru1 P1 C111 . . . 120.1(3) ?
Ru1 P1 C10 . . . 107.89(19) ?
Ru1 P1 C121 . . . 114.8(2) ?
C111 P1 C10 . . . 102.2(4) ?
C111 P1 C121 . . . 102.0(3) ?
C10 P1 C121 . . . 108.8(3) ?
P1 C111 C112 . . . 121.4(9) ?
P1 C111 C116 . . . 104.7(12) ?
P1 C111 C112' . . . 120.1(11) ?
P1 C111 C116' . . . 125.0(7) ?
C112 C111 C116 . . . 127.7(12) ?
C111 C112 C113 . . . 115.9(13) ?
C111 C112 H112 . . . 124.4 ?
C113 C112 H112 . . . 119.6 ?
C112 C113 C114 . . . 120.6(17) ?
C112 C113 H113 . . . 114.9 ?
C114 C113 H113 . . . 124 ?
C113 C114 C115 . . . 120(2) ?
C115 C114 H114 . . . 126 ?
C114 C115 C116 . . . 129(3) ?
C114 C115 H115 . . . 116 ?
C116 C115 H115 . . . 114 ?
C111 C116 C115 . . . 99(2) ?
C111 C116 H116 . . . 127 ?
C115 C116 H116 . . . 132 ?
C111 C112' C113' . . . 123(2) ?
C111 C112' H112' . . . 117.6 ?
C113' C112' H112' . . . 119 ?
C112' C113' C114' . . . 120.4(16) ?
C112' C113' H113' . . . 122.5 ?
C114' C113' H113' . . . 117.1 ?
C113' C114' C115' . . . 120.0(15) ?
C113' C114' H114' . . . 123.3 ?
C115' C114' H114' . . . 116.7 ?
C114' C115' C116' . . . 118.1(15) ?
C114' C115' H115' . . . 122.1 ?
C116' C115' H115' . . . 119.7 ?
C111 C116' C115' . . . 123.3(12) ?
C111 C116' H116' . . . 117.6 ?
C115' C116' H116' . . . 119.0 ?
P1 C10 P2 . . . 114.4(3) ?
P1 C10 H10a . . . 110.2 ?
P1 C10 H10b . . . 110.9 ?
P2 C10 H10a . . . 108.6 ?
P2 C10 H10b . . . 109.6 ?
H10a C10 H10b . . . 102.4 ?
P1 C121 C122 . . . 127.9(8) ?
P1 C121 C126 . . . 112.6(7) ?
P1 C121 C122' . . . 110.5(7) ?
P1 C121 C126' . . . 128.4(10) ?
C122 C121 C126 . . . 119.5(9) ?
C122' C121 C126' . . . 120.9(11) ?
C121 C122 C123 . . . 119.9(13) ?
C121 C122 H122 . . . 121.9 ?
C123 C122 H122 . . . 118.2 ?
C122 C123 C124 . . . 120.6(17) ?
C122 C123 H123 . . . 121.8 ?
C124 C123 H123 . . . 117.1 ?
C123 C124 C125 . . . 125.6(17) ?
C123 C124 H124 . . . 117.2 ?
C125 C124 H124 . . . 116.7 ?
C124 C125 C126 . . . 112.9(15) ?
C124 C125 H125 . . . 122.0 ?
C126 C125 H125 . . . 125.0 ?
C121 C126 C125 . . . 120.2(14) ?
C121 C126 H126 . . . 122.9 ?
C125 C126 H126 . . . 116.9 ?
C121 C122' C123' . . . 111.5(14) ?
C121 C122' H122' . . . 125.1 ?
C123' C122' H122' . . . 123.4 ?
C122' C123' C124' . . . 126(2) ?
C122' C123' H123' . . . 119.2 ?
C124' C123' H123' . . . 115 ?
C123' C124' C125' . . . 121(2) ?
C123' C124' H124' . . . 116 ?
C125' C124' H124' . . . 122 ?
C124' C125' C126' . . . 118.3(17) ?
C124' C125' H125' . . . 116 ?
C126' C125' H125' . . . 124 ?
C121 C126' C125' . . . 122.3(17) ?
C121 C126' H126' . . . 118.2 ?
C125' C126' H126' . . . 119.4 ?
Ru2 P2 C10 . . . 116.7(2) ?
Ru2 P2 C211 . . . 117.10(19) ?
Ru2 P2 C221 . . . 110.49(18) ?
C10 P2 C211 . . . 104.9(3) ?
C10 P2 C221 . . . 104.1(3) ?
C211 P2 C221 . . . 101.8(3) ?
P2 C211 C212 . . . 122.3(4) ?
P2 C211 C216 . . . 119.4(5) ?
C212 C211 C216 . . . 118.2(6) ?
C211 C212 C213 . . . 122.2(6) ?
C211 C212 H212 . . . 117.3 ?
C213 C212 H212 . . . 120.5 ?
C212 C213 C214 . . . 118.3(7) ?
C212 C213 H213 . . . 122.0 ?
C214 C213 H213 . . . 119.7 ?
C213 C214 C215 . . . 121.0(7) ?
C213 C214 H214 . . . 121.7 ?
C215 C214 H214 . . . 117.2 ?
C214 C215 C216 . . . 120.3(7) ?
C214 C215 H215 . . . 121.2 ?
C216 C215 H215 . . . 118.4 ?
C211 C216 C215 . . . 120.0(7) ?
C211 C216 H216 . . . 120.3 ?
C215 C216 H216 . . . 119.8 ?
P3 C20 P4 . . . 112.1(3) ?
P3 C20 H20a . . . 109.4 ?
P3 C20 H20b . . . 111.7 ?
P4 C20 H20a . . . 106.9 ?
P4 C20 H20b . . . 106.8 ?
H20a C20 H20b . . . 109.9 ?
P2 C221 C222 . . . 121.9(6) ?
P2 C221 C226 . . . 119.2(5) ?
C222 C221 C226 . . . 118.9(6) ?
C221 C222 C223 . . . 120.6(9) ?
C221 C222 H222 . . . 122.3 ?
C223 C222 H222 . . . 116.6 ?
C222 C223 C224 . . . 119.4(9) ?
C222 C223 H223 . . . 121.7 ?
C224 C223 H223 . . . 118.8 ?
C223 C224 C225 . . . 119.9(7) ?
C223 C224 H224 . . . 118.0 ?
C225 C224 H224 . . . 122.0 ?
C224 C225 C226 . . . 121.8(9) ?
C224 C225 H225 . . . 119.6 ?
C226 C225 H225 . . . 118.5 ?
C221 C226 C225 . . . 119.2(7) ?
C221 C226 H226 . . . 119.6 ?
C225 C226 H226 . . . 120.8 ?
Ru4 P3 C20 . . . 107.66(18) ?
Ru4 P3 C311 . . . 121.0(2) ?
Ru4 P3 C321 . . . 116.4(2) ?
C20 P3 C311 . . . 105.8(3) ?
C20 P3 C321 . . . 102.9(3) ?
C311 P3 C321 . . . 101.3(3) ?
P3 C311 C312 . . . 119.0(6) ?
P3 C311 C316 . . . 121.0(6) ?
C312 C311 C316 . . . 119.7(8) ?
C311 C312 C313 . . . 119.8(8) ?
C311 C312 H312 . . . 119.3 ?
C313 C312 H312 . . . 120.9 ?
C312 C313 C314 . . . 117.9(10) ?
C312 C313 H313 . . . 119.9 ?
C314 C313 H313 . . . 122.3 ?
C313 C314 C315 . . . 122.9(11) ?
C313 C314 H314 . . . 119.7 ?
C315 C314 H314 . . . 117.4 ?
C314 C315 C316 . . . 117.8(8) ?
C314 C315 H315 . . . 121.6 ?
C316 C315 H315 . . . 120.6 ?
C311 C316 C315 . . . 121.7(8) ?
C311 C316 H316 . . . 118.5 ?
C315 C316 H316 . . . 119.7 ?
P3' C321 C322 . . . 114.3(8) ?
P3' C321 C326 . . . 126.8(7) ?
P3 C321 C322 . . . 124.4(6) ?
P3 C321 C326 . . . 116.6(6) ?
C322 C321 C326 . . . 118.8(7) ?
C321 C322 C323 . . . 120.9(9) ?
C321 C322 H322 . . . 117.9 ?
C323 C322 H322 . . . 119.9 ?
C322 C323 C324 . . . 120.6(11) ?
C322 C323 H323 . . . 116.8 ?
C324 C323 H323 . . . 121.3 ?
C323 C324 C325 . . . 119.3(9) ?
C323 C324 H324 . . . 117.9 ?
C325 C324 H324 . . . 122.7 ?
C324 C325 C326 . . . 117.3(10) ?
C324 C325 H325 . . . 121.1 ?
C326 C325 H325 . . . 120.6 ?
C321 C326 C325 . . . 122.7(9) ?
C321 C326 H326 . . . 119.5 ?
C325 C326 H326 . . . 117.5 ?
Ru5 P4 C20 . . . 115.1(2) ?
Ru5 P4 C411 . . . 118.56(16) ?
Ru5 P4 C421 . . . 115.0(2) ?
C20 P4 C411 . . . 103.6(3) ?
C20 P4 C421 . . . 100.5(3) ?
C411 P4 C421 . . . 101.7(3) ?
P4 C411 C412 . . . 119.7(4) ?
P4 C411 C416 . . . 120.7(4) ?
C412 C411 C416 . . . 119.5(6) ?
C411 C412 C413 . . . 120.7(6) ?
C411 C412 H412 . . . 118.9 ?
C413 C412 H412 . . . 120.4 ?
C412 C413 C414 . . . 120.3(7) ?
C412 C413 H413 . . . 120.6 ?
C414 C413 H413 . . . 119.0 ?
C413 C414 C415 . . . 118.7(7) ?
C413 C414 H414 . . . 122.0 ?
C415 C414 H414 . . . 119.3 ?
C414 C415 C416 . . . 121.7(6) ?
C414 C415 H415 . . . 119.5 ?
C416 C415 H415 . . . 118.8 ?
C411 C416 C415 . . . 119.1(5) ?
C411 C416 H416 . . . 120.9 ?
C415 C416 H416 . . . 119.9 ?
P4 C421 C422 . . . 118.4(6) ?
P4 C421 C426 . . . 122.6(5) ?
C422 C421 C426 . . . 119.0(7) ?
C421 C422 C423 . . . 119.3(10) ?
C421 C422 H422 . . . 119.5 ?
C423 C422 H422 . . . 121.2 ?
C422 C423 C424 . . . 120.3(9) ?
C422 C423 H423 . . . 119.6 ?
C424 C423 H423 . . . 119.3 ?
C423 C424 C425 . . . 117.7(11) ?
C423 C424 H424 . . . 117.5 ?
C425 C424 H424 . . . 124.7 ?
C424 C425 C426 . . . 124.5(14) ?
C424 C425 H425 . . . 119.7 ?
C426 C425 H425 . . . 115.7 ?
C421 C426 C425 . . . 118.8(9) ?
C421 C426 H426 . . . 121.1 ?
C425 C426 H426 . . . 120.0 ?
Cl1 C0 Cl2 . . . 108.8(9) ?
Cl1 C0 Cl3 . . . 110.5(10) ?
Cl2 C0 Cl3 . . . 108.2(9) ?
Cl1 C0 H0 . . . 103.6 ?
Cl2 C0 H0 . . . 111.9 ?
Cl3 C0 H0 . . . 113.8 ?
Cl1' C0' Cl2' . . . 108.7(14) ?
Cl1' C0' Cl3' . . . 108.8(14) ?
Cl1' C0' H0' . . . 104.2 ?
Cl2' C0' Cl3' . . . 108.4(14) ?
Cl2' C0' H0' . . . 120.5 ?
Cl3' C0' H0' . . . 105.7 ?
C011 C012 H012a . . . 104 ?
C011 C012 H012b . . . 107 ?
C011 C012 H012c . . . 113 ?
H012a C012 H012b . . . 109 ?
H012a C012 H012c . . . 114 ?
H012b C012 H012c . . . 110 ?
C012 C011 N011 . . . 178.2(16) ?
C021 C022 H022a . . . 103 ?
C021 C022 H022b . . . 102 ?
C021 C022 H022c . . . 115 ?
H022a C022 H022b . . . 103.0 ?
H022a C022 H022c . . . 118 ?
H022b C022 H022c . . . 114 ?
C022 C021 N021 . . . 175.1(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 Ru2 . . 2.8455(6) ?
Ru1 Ru6 . . 2.7716(6) ?
Ru1 C11 . . 1.874(9) ?
Ru1 C12 . . 1.917(7) ?
Ru1 C1 . . 2.179(7) ?
Ru1 C2 . . 2.227(7) ?
Ru1 P1 . . 2.2966(15) ?
Ru2 Ru3 . . 2.7269(6) ?
Ru2 Ru6 . . 2.9412(7) ?
Ru2 C21 . . 1.918(7) ?
Ru2 C22 . . 1.857(6) ?
Ru2 C1 . . 2.125(6) ?
Ru2 P2 . . 2.3035(14) ?
Ru3 Ru4 . . 2.7617(6) ?
Ru3 Ru5 . . 2.9453(6) ?
Ru3 Ru6 . . 2.7004(7) ?
Ru3 C31 . . 1.870(7) ?
Ru3 C32 . . 1.893(8) ?
Ru3 C1 . . 2.138(6) ?
Ru3 C3 . . 2.071(6) ?
Ru4 Ru5 . . 2.8680(7) ?
Ru4 C41 . . 1.907(8) ?
Ru4 C42 . . 1.925(7) ?
Ru4 C3 . . 2.164(5) ?
Ru4 C4 . . 2.215(6) ?
Ru4 P3 . . 2.3230(15) ?
Ru5 Ru6 . . 2.7157(6) ?
Ru5 C51 . . 1.870(6) ?
Ru5 C52 . . 1.899(7) ?
Ru5 C3 . . 2.123(5) ?
Ru5 P4 . . 2.3233(14) ?
Ru6 C61 . . 1.847(7) ?
Ru6 C62 . . 1.885(8) ?
Ru6 C1 . . 2.082(6) ?
Ru6 C3 . . 2.142(5) ?
Ru1' Ru2' . . 2.856(5) ?
Ru1' Ru6' . . 2.803(5) ?
Ru1' P1' . . 2.238(13) ?
Ru2' Ru3' . . 2.748(5) ?
Ru2' P2' . . 2.216(12) ?
Ru3' Ru4' . . 2.721(5) ?
Ru3' Ru5' . . 3.055(5) ?
Ru3' Ru6' . . 2.677(6) ?
Ru4' Ru5' . . 2.768(6) ?
Ru4' P3' . . 2.066(16) ?
Ru5' Ru6' . . 2.900(4) ?
Ru5' P4' . . 2.12(2) ?
C11 O11 . . 1.155(12) ?
C12 O12 . . 1.108(10) ?
C21 O21 . . 1.139(9) ?
C22 O22 . . 1.177(8) ?
C31 O31 . . 1.126(10) ?
C32 O32 . . 1.165(12) ?
C41 O41 . . 1.131(11) ?
C42 O42 . . 1.138(10) ?
C51 O51 . . 1.141(8) ?
C52 O52 . . 1.130(10) ?
C61 O61 . . 1.156(9) ?
C62 O62 . . 1.173(10) ?
C1 C2 . . 1.412(7) ?
C2 H2a . . .952 ?
C2 H2b . . .949 ?
C3 C4 . . 1.427(8) ?
C4 H4a . . .957 ?
C4 H4b . . .943 ?
P1 C111 . . 1.817(7) ?
P1 C10 . . 1.817(7) ?
P1 C121 . . 1.793(7) ?
C111 C112 . . 1.316(15) ?
C111 C116 . . 1.62(3) ?
C111 C112' . . 1.56(2) ?
C111 C116' . . 1.369(17) ?
C112 C113 . . 1.50(2) ?
C112 H112 . . .955 ?
C113 C114 . . 1.31(3) ?
C113 H113 . . .986 ?
C114 C115 . . 1.42(4) ?
C114 H114 . . .97 ?
C115 C116 . . 1.55(5) ?
C115 H115 . . .98 ?
C116 H116 . . .91 ?
C112' C113' . . 1.29(3) ?
C112' H112' . . 1.03 ?
C113' C114' . . 1.38(2) ?
C113' H113' . . .957 ?
C114' C115' . . 1.49(2) ?
C114' H114' . . .972 ?
C115' C116' . . 1.39(2) ?
C115' H115' . . .951 ?
C10 P2 . . 1.832(6) ?
C10 H10a . . 1.008 ?
C10 H10b . . .987 ?
C121 C122 . . 1.306(17) ?
C121 C126 . . 1.495(16) ?
C121 C122' . . 1.61(2) ?
C121 C126' . . 1.26(2) ?
C122 C123 . . 1.43(2) ?
C122 H122 . . .959 ?
C123 C124 . . 1.28(3) ?
C123 H123 . . .94 ?
C124 C125 . . 1.44(3) ?
C124 H124 . . .979 ?
C125 C126 . . 1.42(2) ?
C125 H125 . . .944 ?
C126 H126 . . .959 ?
C122' C123' . . 1.40(2) ?
C122' H122' . . .996 ?
C123' C124' . . 1.36(3) ?
C123' H123' . . .92 ?
C124' C125' . . 1.37(3) ?
C124' H124' . . .97 ?
C125' C126' . . 1.49(3) ?
C125' H125' . . .93 ?
C126' H126' . . .97 ?
P2 C211 . . 1.826(6) ?
P2 C221 . . 1.820(6) ?
C211 C212 . . 1.374(9) ?
C211 C216 . . 1.399(9) ?
C212 C213 . . 1.378(10) ?
C212 H212 . . .943 ?
C213 C214 . . 1.394(10) ?
C213 H213 . . .918 ?
C214 C215 . . 1.348(11) ?
C214 H214 . . .950 ?
C215 C216 . . 1.392(10) ?
C215 H215 . . .991 ?
C216 H216 . . 1.011 ?
C20 P3 . . 1.838(6) ?
C20 P4 . . 1.861(6) ?
C20 H20a . . .953 ?
C20 H20b . . .943 ?
C221 C222 . . 1.408(10) ?
C221 C226 . . 1.382(11) ?
C222 C223 . . 1.376(11) ?
C222 H222 . . .954 ?
C223 C224 . . 1.392(16) ?
C223 H223 . . .979 ?
C224 C225 . . 1.349(13) ?
C224 H224 . . .991 ?
C225 C226 . . 1.392(11) ?
C225 H225 . . .979 ?
C226 H226 . . .898 ?
P3 C311 . . 1.825(8) ?
P3 C321 . . 1.848(7) ?
C311 C312 . . 1.411(11) ?
C311 C316 . . 1.354(10) ?
C312 C313 . . 1.422(16) ?
C312 H312 . . .952 ?
C313 C314 . . 1.360(15) ?
C313 H313 . . .908 ?
C314 C315 . . 1.398(16) ?
C314 H314 . . .951 ?
C315 C316 . . 1.393(13) ?
C315 H315 . . .963 ?
C316 H316 . . 1.011 ?
C321 C322 . . 1.374(12) ?
C321 C326 . . 1.396(13) ?
C322 C323 . . 1.361(14) ?
C322 H322 . . 1.017 ?
C323 C324 . . 1.412(17) ?
C323 H323 . . 1.046 ?
C324 C325 . . 1.424(16) ?
C324 H324 . . .942 ?
C325 C326 . . 1.376(13) ?
C325 H325 . . .943 ?
C326 H326 . . .992 ?
P4 C411 . . 1.844(6) ?
P4 C421 . . 1.839(6) ?
C411 C412 . . 1.406(8) ?
C411 C416 . . 1.392(7) ?
C412 C413 . . 1.370(11) ?
C412 H412 . . .933 ?
C413 C414 . . 1.410(10) ?
C413 H413 . . .964 ?
C414 C415 . . 1.381(10) ?
C414 H414 . . .936 ?
C415 C416 . . 1.397(10) ?
C415 H415 . . .966 ?
C416 H416 . . .967 ?
C421 C422 . . 1.405(11) ?
C421 C426 . . 1.381(14) ?
C422 C423 . . 1.386(13) ?
C422 H422 . . .927 ?
C423 C424 . . 1.44(2) ?
C423 H423 . . .945 ?
C424 C425 . . 1.282(16) ?
C424 H424 . . .952 ?
C425 C426 . . 1.405(15) ?
C425 H425 . . 1.012 ?
C426 H426 . . .976 ?
Cl1 C0 . . 1.76(2) ?
Cl2 C0 . . 1.777(19) ?
Cl3 C0 . . 1.751(17) ?
C0 H0 . . .945 ?
Cl1' C0' . . 1.61(3) ?
Cl2' C0' . . 1.66(2) ?
Cl3' C0' . . 1.62(3) ?
C0' H0' . . .968 ?
C012 C011 . . 1.42(3) ?
C012 H012a . . .96 ?
C012 H012b . . .942 ?
C012 H012c . . .97 ?
C011 N011 . . 1.15(3) ?
C022 C021 . . 1.44(4) ?
C022 H022a . . .99 ?
C022 H022b . . .99 ?
C022 H022c . . .86 ?
C021 N021 . . 1.19(3) ?
