#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008897.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_7008897
loop_
_publ_author_name
'Bruce, Michael I.'
'Skelton, Brian W.'
'White, Allan H.'
'Zaitseva, Natasha N.'
_publ_section_title
;
 Preparation and structural characterisation of some ruthenium cluster
 carbonyls containing allenylidene ligands †
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              881
_journal_paper_doi               10.1039/a906379j
_journal_year                    2000
_chemical_formula_sum            'C48 H32 O8 P2 Ru3'
_chemical_formula_weight         1101.93
_chemical_name_common            'compound 20'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             98-10-30
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.1810(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.3021(8)
_cell_length_b                   10.0375(8)
_cell_length_c                   42.729(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4406.7(6)
_computing_cell_refinement       'Bruker SAINT software'
_computing_data_collection       'Bruker SMART software'
_computing_data_reduction        'Bruker SAINT software'
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .0275
_diffrn_reflns_av_sigmaI/netI    .0175
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            48061
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         .96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.14
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         .634
_refine_diff_density_min         -.878
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       197(200)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.801
_refine_ls_goodness_of_fit_obs   2.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .045
_refine_ls_shift/esd_mean        .012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .057
_refine_ls_wR_factor_obs         .056
_reflns_d_resolution_high        .728
_reflns_d_resolution_low         21.217
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              58
_reflns_limit_l_min              -58
_reflns_number_observed          9632
_reflns_number_total             .111110+05
_reflns_observed_criterion       refl_observed_if_F____>4.000_sigma(F___)
_cod_data_source_file            a906379j.txt
_cod_data_source_block           br576
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      p_1_21/c_1
_cod_database_code               7008897
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ru1 .54060(3) .20408(4) .405471(8) .0375(2) Uani ? ?
Ru2 .51230(4) .45021(4) .375597(8) .0380(2) Uani ? ?
Ru3 .35264(4) .24028(4) .356370(9) .0416(2) Uani ? ?
C11 .4622(5) .1348(6) .44117(13) .055(3) Uani ? ?
O11 .4123(4) .0898(5) .46174(10) .089(3) Uani ? ?
C12 .5544(6) .0268(6) .39032(12) .058(3) Uani ? ?
O12 .5595(5) -.0797(4) .38212(12) .090(3) Uani ? ?
C13 .4786(6) .3840(6) .42364(13) .068(4) Uani ? ?
O13 .4444(5) .4306(4) .44659(10) .098(3) Uani ? ?
C21 .3969(5) .5907(6) .38605(12) .055(3) Uani ? ?
O21 .3220(5) .6706(5) .39055(10) .090(3) Uani ? ?
C22 .5086(5) .5168(6) .33412(12) .057(3) Uani ? ?
O22 .5040(5) .5550(5) .30938(10) .092(3) Uani ? ?
C31 .2277(5) .2978(6) .38421(13) .055(3) Uani ? ?
O31 .1547(4) .3362(5) .40046(11) .087(3) Uani ? ?
C32 .2730(5) .3270(6) .32064(12) .058(3) Uani ? ?
O32 .2238(4) .3800(5) .29923(10) .088(3) Uani ? ?
C33 .2861(5) .0618(7) .34869(13) .062(4) Uani ? ?
O33 .2451(5) -.0411(5) .34438(12) .092(3) Uani ? ?
P1 .75283(11) .25087(12) .42731(3) .0367(6) Uani ? ?
C111 .7662(4) .2972(5) .46883(10) .039(2) Uani ? ?
C112 .8212(6) .4126(6) .48016(12) .064(3) Uani ? ?
C113 .8252(8) .4451(6) .51168(14) .081(4) Uani ? ?
C114 .7751(7) .3578(7) .53229(12) .072(4) Uani ? ?
C115 .7211(6) .2408(7) .52128(13) .065(4) Uani ? ?
C116 .7156(5) .2102(5) .48993(12) .055(3) Uani ? ?
C121 .8845(4) .1298(4) .42405(10) .038(2) Uani ? ?
C122 .8880(5) .0539(5) .39742(11) .049(3) Uani ? ?
C123 .9940(6) -.0252(6) .39225(13) .061(3) Uani ? ?
C124 1.0967(5) -.0308(6) .41424(14) .061(3) Uani ? ?
C125 1.0938(5) .0422(6) .44133(13) .064(3) Uani ? ?
C126 .9887(5) .1229(5) .44626(12) .054(3) Uani ? ?
C0 .8246(4) .3882(4) .40576(10) .039(2) Uani ? ?
P2 .72069(12) .52956(12) .39205(3) .0376(6) Uani ? ?
C211 .7418(5) .6493(5) .42390(10) .047(3) Uani ? ?
C212 .8645(6) .7003(5) .43306(12) .055(3) Uani ? ?
C213 .8816(7) .7822(6) .45963(14) .067(4) Uani ? ?
C214 .7801(7) .8159(7) .47582(15) .081(4) Uani ? ?
C215 .6566(7) .7713(8) .46662(15) .088(5) Uani ? ?
C216 .6382(6) .6874(6) .44087(13) .069(4) Uani ? ?
C221 .8167(4) .6062(5) .36245(10) .041(2) Uani ? ?
C222 .9373(6) .5646(6) .35488(15) .072(4) Uani ? ?
C223 1.0047(7) .6309(7) .33288(17) .088(5) Uani ? ?
C224 .9516(7) .7398(6) .31772(14) .073(4) Uani ? ?
C225 .8332(7) .7835(6) .32506(13) .067(4) Uani ? ?
C226 .7653(6) .7179(5) .34705(13) .058(3) Uani ? ?
C1 .5631(4) .2681(5) .36010(11) .041(2) Uani ? ?
C2 .5392(4) .2005(5) .33329(10) .040(2) Uani ? ?
C3 .5739(4) .1387(5) .30694(10) .042(3) Uani ? ?
C311 .7119(4) .1373(5) .29950(10) .040(2) Uani ? ?
C312 .7494(5) .0689(5) .27301(11) .051(3) Uani ? ?
C313 .8786(6) .0644(6) .26627(13) .065(4) Uani ? ?
C314 .9716(5) .1230(7) .28570(14) .074(4) Uani ? ?
C315 .9357(6) .1916(8) .31221(14) .081(4) Uani ? ?
C316 .8083(5) .1984(6) .31830(12) .063(3) Uani ? ?
C321 .4722(5) .0681(5) .28628(11) .049(3) Uani ? ?
C322 .4552(6) -.0674(6) .28918(15) .074(4) Uani ? ?
C323 .3589(8) -.1330(8) .2708(2) .102(6) Uani ? ?
C324 .2789(7) -.0666(10) .2504(2) .098(6) Uani ? ?
C325 .2960(6) .0674(9) .24618(14) .085(5) Uani ? ?
C326 .3953(6) .1386(7) .26414(13) .071(4) Uani ? ?
H112 .85936 .47183 .46559 .08200 Uiso ? ?
H113 .86260 .52884 .51902 .09800 Uiso ? ?
H114 .77859 .37843 .55433 .09000 Uiso ? ?
H115 .68621 .17878 .53588 .07900 Uiso ? ?
H116 .67643 .12736 .48258 .07000 Uiso ? ?
H122 .81485 .05601 .38197 .06100 Uiso ? ?
H123 .99535 -.07625 .37293 .07600 Uiso ? ?
H124 1.17095 -.08609 .41101 .07600 Uiso ? ?
H125 1.16730 .03887 .45686 .08000 Uiso ? ?
H126 .98706 .17536 .46541 .06700 Uiso ? ?
H0a .86086 .35030 .38784 .04900 Uiso ? ?
H0b .89479 .42396 .41929 .04900 Uiso ? ?
H212 .93799 .67639 .42134 .07200 Uiso ? ?
H213 .96947 .81511 .46623 .08500 Uiso ? ?
H214 .79362 .87377 .49386 .10100 Uiso ? ?
H215 .58411 .79631 .47835 .11000 Uiso ? ?
H216 .55200 .65523 .43462 .08500 Uiso ? ?
H222 .97675 .48661 .36538 .08800 Uiso ? ?
H223 1.08955 .59876 .32759 .11000 Uiso ? ?
H224 .99985 .78524 .30236 .09100 Uiso ? ?
H225 .79518 .86057 .31439 .08400 Uiso ? ?
H226 .68131 .75035 .35199 .07200 Uiso ? ?
H312 .68369 .02507 .25940 .06400 Uiso ? ?
H313 .90331 .01782 .24781 .08100 Uiso ? ?
H314 1.06319 .11624 .28155 .09100 Uiso ? ?
H315 1.00258 .23564 .32598 .10100 Uiso ? ?
H316 .78387 .24833 .33647 .08000 Uiso ? ?
H322 .51356 -.11705 .30398 .09200 Uiso ? ?
H323 .34549 -.22903 .27417 .12500 Uiso ? ?
H324 .21166 -.11298 .23779 .12000 Uiso ? ?
H325 .23901 .11342 .23084 .10700 Uiso ? ?
H326 .40753 .23405 .26082 .08900 Uiso ? ?
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 ? 0 192 .002 .002 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
O ? 0 32 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
H ? 0 128 0 0 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ru2 Ru1 Ru3 59.554(14) . . . ?
Ru2 Ru1 C11 130.76(16) . . . ?
Ru2 Ru1 C12 132.94(16) . . . ?
Ru2 Ru1 C13 51.52(16) . . . ?
Ru2 Ru1 P1 93.88(3) . . . ?
Ru2 Ru1 C1 46.47(13) . . . ?
Ru3 Ru1 C11 109.84(15) . . . ?
Ru3 Ru1 C12 86.02(16) . . . ?
Ru3 Ru1 C13 87.26(15) . . . ?
Ru3 Ru1 P1 148.03(3) . . . ?
Ru3 Ru1 C1 51.03(12) . . . ?
C11 Ru1 C12 88.7(2) . . . ?
C11 Ru1 C13 81.9(2) . . . ?
C11 Ru1 P1 100.98(16) . . . ?
C11 Ru1 C1 160.7(2) . . . ?
C12 Ru1 C13 165.9(2) . . . ?
C12 Ru1 P1 103.32(17) . . . ?
C12 Ru1 C1 87.4(2) . . . ?
C13 Ru1 P1 88.89(17) . . . ?
C13 Ru1 C1 97.9(2) . . . ?
P1 Ru1 C1 98.30(12) . . . ?
Ru1 Ru2 Ru3 59.989(14) . . . ?
Ru1 Ru2 C13 47.61(16) . . . ?
Ru1 Ru2 C21 126.25(16) . . . ?
Ru1 Ru2 C22 137.45(17) . . . ?
Ru1 Ru2 P2 95.78(3) . . . ?
Ru1 Ru2 C1 47.85(13) . . . ?
Ru3 Ru2 C13 85.20(16) . . . ?
Ru3 Ru2 C21 105.34(16) . . . ?
Ru3 Ru2 C22 91.14(17) . . . ?
Ru3 Ru2 P2 149.26(3) . . . ?
Ru3 Ru2 C1 51.45(12) . . . ?
C13 Ru2 C21 82.1(2) . . . ?
C13 Ru2 C22 169.4(2) . . . ?
C13 Ru2 P2 91.49(16) . . . ?
C13 Ru2 C1 95.4(2) . . . ?
C21 Ru2 C22 89.3(2) . . . ?
C21 Ru2 P2 104.44(16) . . . ?
C21 Ru2 C1 156.8(2) . . . ?
C22 Ru2 P2 96.68(17) . . . ?
C22 Ru2 C1 90.0(2) . . . ?
P2 Ru2 C1 98.70(13) . . . ?
Ru1 Ru3 Ru2 60.457(14) . . . ?
Ru1 Ru3 C31 91.94(16) . . . ?
Ru1 Ru3 C32 155.31(17) . . . ?
Ru1 Ru3 C33 103.06(17) . . . ?
Ru1 Ru3 C1 47.60(12) . . . ?
Ru1 Ru3 C2 74.80(11) . . . ?
Ru2 Ru3 C31 89.90(16) . . . ?
Ru2 Ru3 C32 95.90(18) . . . ?
Ru2 Ru3 C33 162.14(17) . . . ?
Ru2 Ru3 C1 46.60(12) . . . ?
Ru2 Ru3 C2 75.96(11) . . . ?
C31 Ru3 C32 95.2(2) . . . ?
C31 Ru3 C33 98.0(2) . . . ?
C31 Ru3 C1 129.0(2) . . . ?
C31 Ru3 C2 164.05(19) . . . ?
C32 Ru3 C33 99.3(2) . . . ?
C32 Ru3 C1 111.7(2) . . . ?
C32 Ru3 C2 93.5(2) . . . ?
C33 Ru3 C1 117.9(2) . . . ?
C33 Ru3 C2 93.7(2) . . . ?
C1 Ru3 C2 35.04(17) . . . ?
Ru1 C11 O11 177.2(5) . . . ?
Ru1 C12 O12 177.4(5) . . . ?
Ru1 C13 Ru2 80.9(2) . . . ?
Ru1 C13 O13 141.4(5) . . . ?
Ru2 C13 O13 137.7(5) . . . ?
Ru2 C21 O21 174.9(5) . . . ?
Ru2 C22 O22 178.6(5) . . . ?
Ru3 C31 O31 177.6(5) . . . ?
Ru3 C32 O32 179.2(5) . . . ?
Ru3 C33 O33 178.7(5) . . . ?
Ru1 P1 C111 115.85(15) . . . ?
Ru1 P1 C121 120.45(14) . . . ?
Ru1 P1 C0 110.20(14) . . . ?
C111 P1 C121 103.8(2) . . . ?
C111 P1 C0 106.9(2) . . . ?
C121 P1 C0 97.6(2) . . . ?
P1 C111 C112 124.1(4) . . . ?
P1 C111 C116 117.8(4) . . . ?
C112 C111 C116 118.1(4) . . . ?
C111 C112 C113 121.9(5) . . . ?
C111 C112 H112 118.2(5) . . . ?
C113 C112 H112 119.9(6) . . . ?
C112 C113 C114 119.3(6) . . . ?
C112 C113 H113 120.2(6) . . . ?
C114 C113 H113 120.5(6) . . . ?
C113 C114 C115 119.4(5) . . . ?
C113 C114 H114 120.2(7) . . . ?
C115 C114 H114 120.4(6) . . . ?
C114 C115 C116 121.0(6) . . . ?
C114 C115 H115 119.4(5) . . . ?
C116 C115 H115 119.6(6) . . . ?
C111 C116 C115 120.3(5) . . . ?
C111 C116 H116 120.0(5) . . . ?
C115 C116 H116 119.8(5) . . . ?
P1 C121 C122 119.7(3) . . . ?
P1 C121 C126 121.5(4) . . . ?
C122 C121 C126 118.4(4) . . . ?
C121 C122 C123 121.4(4) . . . ?
C121 C122 H122 119.3(5) . . . ?
C123 C122 H122 119.4(5) . . . ?
C122 C123 C124 119.8(5) . . . ?
C122 C123 H123 119.9(5) . . . ?
C124 C123 H123 120.3(6) . . . ?
C123 C124 C125 119.7(5) . . . ?
C123 C124 H124 120.6(6) . . . ?
C125 C124 H124 119.7(5) . . . ?
C124 C125 C126 120.5(5) . . . ?
C124 C125 H125 119.6(6) . . . ?
C126 C125 H125 119.8(5) . . . ?
C121 C126 C125 120.2(5) . . . ?
C121 C126 H126 119.3(5) . . . ?
C125 C126 H126 120.5(5) . . . ?
P1 C0 P2 119.3(2) . . . ?
P1 C0 H0a 107.3(3) . . . ?
P1 C0 H0b 106.9(3) . . . ?
P2 C0 H0a 107.6(3) . . . ?
P2 C0 H0b 107.2(3) . . . ?
H0a C0 H0b 108.1(4) . . . ?
Ru2 P2 C0 109.29(15) . . . ?
Ru2 P2 C211 120.36(18) . . . ?
Ru2 P2 C221 117.63(15) . . . ?
C0 P2 C211 103.6(2) . . . ?
C0 P2 C221 102.2(2) . . . ?
C211 P2 C221 101.4(2) . . . ?
P2 C211 C212 120.7(4) . . . ?
P2 C211 C216 121.3(4) . . . ?
C212 C211 C216 118.0(5) . . . ?
C211 C212 C213 120.1(5) . . . ?
C211 C212 H212 119.5(5) . . . ?
C213 C212 H212 120.4(6) . . . ?
C212 C213 C214 120.6(6) . . . ?
C212 C213 H213 119.2(6) . . . ?
C214 C213 H213 120.2(6) . . . ?
C213 C214 C215 120.7(6) . . . ?
C213 C214 H214 119.4(7) . . . ?
C215 C214 H214 119.9(7) . . . ?
C214 C215 C216 119.6(6) . . . ?
C214 C215 H215 120.1(7) . . . ?
C216 C215 H215 120.3(7) . . . ?
C211 C216 C215 121.0(6) . . . ?
C211 C216 H216 119.4(6) . . . ?
C215 C216 H216 119.5(6) . . . ?
P2 C221 C222 125.4(4) . . . ?
P2 C221 C226 117.4(4) . . . ?
C222 C221 C226 117.1(5) . . . ?
C221 C222 C223 121.6(6) . . . ?
C221 C222 H222 119.3(6) . . . ?
C223 C222 H222 119.1(6) . . . ?
C222 C223 C224 120.3(6) . . . ?
C222 C223 H223 120.3(7) . . . ?
C224 C223 H223 119.4(7) . . . ?
C223 C224 C225 119.1(6) . . . ?
C223 C224 H224 119.5(7) . . . ?
C225 C224 H224 121.4(6) . . . ?
C224 C225 C226 120.9(6) . . . ?
C224 C225 H225 119.4(6) . . . ?
C226 C225 H225 119.7(6) . . . ?
C221 C226 C225 121.0(5) . . . ?
C221 C226 H226 119.3(5) . . . ?
C225 C226 H226 119.8(5) . . . ?
Ru1 C1 Ru2 85.68(18) . . . ?
Ru1 C1 Ru3 81.37(16) . . . ?
Ru1 C1 C2 128.1(4) . . . ?
Ru2 C1 Ru3 81.95(16) . . . ?
Ru2 C1 C2 134.5(4) . . . ?
Ru3 C1 C2 75.7(3) . . . ?
Ru3 C2 C1 69.3(3) . . . ?
Ru3 C2 C3 136.7(3) . . . ?
C1 C2 C3 154.0(5) . . . ?
C2 C3 C311 119.9(4) . . . ?
C2 C3 C321 119.3(4) . . . ?
C311 C3 C321 120.7(4) . . . ?
C3 C311 C312 120.3(4) . . . ?
C3 C311 C316 122.3(4) . . . ?
C312 C311 C316 117.4(4) . . . ?
C311 C312 C313 120.7(5) . . . ?
C311 C312 H312 119.1(5) . . . ?
C313 C312 H312 120.2(5) . . . ?
C312 C313 C314 120.4(5) . . . ?
C312 C313 H313 120.0(5) . . . ?
C314 C313 H313 119.6(6) . . . ?
C313 C314 C315 119.5(5) . . . ?
C313 C314 H314 120.6(6) . . . ?
C315 C314 H314 119.9(6) . . . ?
C314 C315 C316 119.7(6) . . . ?
C314 C315 H315 119.6(6) . . . ?
C316 C315 H315 120.7(6) . . . ?
C311 C316 C315 122.2(5) . . . ?
C311 C316 H316 118.6(5) . . . ?
C315 C316 H316 119.2(5) . . . ?
C3 C321 C322 120.1(5) . . . ?
C3 C321 C326 120.1(5) . . . ?
C322 C321 C326 119.8(5) . . . ?
C321 C322 C323 120.6(6) . . . ?
C321 C322 H322 119.0(6) . . . ?
C323 C322 H322 120.4(6) . . . ?
C322 C323 C324 121.0(8) . . . ?
C322 C323 H323 119.1(7) . . . ?
C324 C323 H323 119.7(8) . . . ?
C323 C324 C325 119.8(7) . . . ?
C323 C324 H324 120.5(10) . . . ?
C325 C324 H324 119.7(8) . . . ?
C324 C325 C326 121.1(6) . . . ?
C324 C325 H325 118.7(7) . . . ?
C326 C325 H325 120.2(8) . . . ?
C321 C326 C325 117.6(6) . . . ?
C321 C326 H326 121.8(6) . . . ?
C325 C326 H326 120.5(6) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru2 2.7863(6) . . ?
Ru1 Ru3 2.7733(5) . . ?
Ru1 C11 1.909(6) . . ?
Ru1 C12 1.902(6) . . ?
Ru1 C13 2.084(6) . . ?
Ru1 P1 2.3609(12) . . ?
Ru1 C1 2.071(5) . . ?
Ru2 Ru3 2.7610(6) . . ?
Ru2 C13 2.209(6) . . ?
Ru2 C21 1.918(6) . . ?
Ru2 C22 1.892(5) . . ?
Ru2 P2 2.3490(12) . . ?
Ru2 C1 2.026(5) . . ?
Ru3 C31 1.905(6) . . ?
Ru3 C32 1.892(5) . . ?
Ru3 C33 1.938(7) . . ?
Ru3 C1 2.181(4) . . ?
Ru3 C2 2.259(5) . . ?
C11 O11 1.142(7) . . ?
C12 O12 1.128(7) . . ?
C13 O13 1.164(7) . . ?
C21 O21 1.139(7) . . ?
C22 O22 1.122(7) . . ?
C31 O31 1.128(7) . . ?
C32 O32 1.144(7) . . ?
C33 O33 1.126(8) . . ?
P1 C111 1.830(4) . . ?
P1 C121 1.834(4) . . ?
P1 C0 1.842(5) . . ?
C111 C112 1.363(7) . . ?
C111 C116 1.384(7) . . ?
C112 C113 1.383(8) . . ?
C112 H112 .965(6) . . ?
C113 C114 1.369(9) . . ?
C113 H113 .968(6) . . ?
C114 C115 1.368(9) . . ?
C114 H114 .963(5) . . ?
C115 C116 1.371(7) . . ?
C115 H115 .969(6) . . ?
C116 H116 .967(5) . . ?
C121 C122 1.372(7) . . ?
C121 C126 1.382(6) . . ?
C122 C123 1.381(8) . . ?
C122 H122 .965(5) . . ?
C123 C124 1.364(8) . . ?
C123 H123 .973(6) . . ?
C124 C125 1.372(8) . . ?
C124 H124 .963(6) . . ?
C125 C126 1.381(8) . . ?
C125 H125 .970(5) . . ?
C126 H126 .974(5) . . ?
C0 P2 1.847(5) . . ?
C0 H0a .955(4) . . ?
C0 H0b .962(4) . . ?
P2 C211 1.817(5) . . ?
P2 C221 1.831(5) . . ?
C211 C212 1.393(7) . . ?
C211 C216 1.387(8) . . ?
C212 C213 1.402(8) . . ?
C212 H212 .968(6) . . ?
C213 C214 1.339(10) . . ?
C213 H213 .985(7) . . ?
C214 C215 1.378(10) . . ?
C214 H214 .967(6) . . ?
C215 C216 1.388(9) . . ?
C215 H215 .963(7) . . ?
C216 H216 .964(6) . . ?
C221 C222 1.371(8) . . ?
C221 C226 1.385(7) . . ?
C222 C223 1.380(10) . . ?
C222 H222 .976(6) . . ?
C223 C224 1.365(10) . . ?
C223 H223 .973(7) . . ?
C224 C225 1.354(10) . . ?
C224 H224 .966(7) . . ?
C225 C226 1.379(8) . . ?
C225 H225 .966(6) . . ?
C226 H226 .962(6) . . ?
C1 C2 1.339(6) . . ?
C2 C3 1.357(6) . . ?
C3 C311 1.479(6) . . ?
C3 C321 1.498(7) . . ?
C311 C312 1.402(7) . . ?
C311 C316 1.375(7) . . ?
C312 C313 1.383(8) . . ?
C312 H312 .966(5) . . ?
C313 C314 1.355(8) . . ?
C313 H313 .967(6) . . ?
C314 C315 1.398(9) . . ?
C314 H314 .975(6) . . ?
C315 C316 1.358(8) . . ?
C315 H315 .978(6) . . ?
C316 H316 .973(6) . . ?
C321 C322 1.378(8) . . ?
C321 C326 1.383(8) . . ?
C322 C323 1.385(10) . . ?
C322 H322 .977(6) . . ?
C323 C324 1.336(12) . . ?
C323 H323 .985(8) . . ?
C324 C325 1.370(14) . . ?
C324 H324 .965(8) . . ?
C325 C326 1.426(9) . . ?
C325 H325 .965(7) . . ?
C326 H326 .978(7) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ru1 O11 3.050(5) . . ?
Ru1 O12 3.029(4) . . ?
Ru1 O13 3.081(5) . . ?
Ru1 C31 3.417(5) . . ?
Ru1 C33 3.725(6) . . ?
Ru1 C111 3.562(4) . . ?
Ru1 C116 3.915(5) . . ?
Ru1 C121 3.651(4) . . ?
Ru1 C122 3.921(5) . . ?
Ru1 C0 3.460(4) . . ?
Ru1 P2 3.8209(13) . . ?
Ru1 C2 3.083(4) . . ?
Ru1 H116 3.5686(4) . . ?
Ru1 H122 3.4079(4) . . ?
Ru1 H0a 3.7376(4) . . ?
Ru2 O13 3.169(4) . . ?
Ru2 O21 3.054(5) . . ?
Ru2 O22 3.014(4) . . ?
Ru2 C31 3.352(5) . . ?
Ru2 O31 4.072(4) . . ?
Ru2 C32 3.504(5) . . ?
Ru2 P1 3.7719(12) . . ?
Ru2 C0 3.435(4) . . ?
Ru2 C211 3.624(5) . . ?
Ru2 C216 3.821(6) . . ?
Ru2 C221 3.586(5) . . ?
Ru2 C226 3.995(6) . . ?
Ru2 C2 3.114(5) . . ?
Ru2 H0a 3.7283(5) . . ?
Ru2 H216 3.2577(4) . . ?
Ru2 H226 3.6581(4) . . ?
Ru3 C11 3.864(5) . . ?
Ru3 C12 3.252(6) . . ?
Ru3 O12 3.966(4) . . ?
Ru3 C13 3.388(6) . . ?
Ru3 C21 3.756(6) . . ?
Ru3 C22 3.378(6) . . ?
Ru3 O31 3.032(5) . . ?
Ru3 O32 3.036(4) . . ?
Ru3 O33 3.063(5) . . ?
Ru3 C3 3.377(5) . . ?
Ru3 C321 3.743(5) . . ?
Ru3 H315 3.7432(4) . 1_455 ?
C11 C12 2.665(8) . . ?
C11 C13 2.620(8) . . ?
C11 O13 2.984(7) . . ?
O11 H125 2.569(5) . 1_455 ?
C12 C1 2.749(7) . . ?
C12 C2 2.991(7) . . ?
O12 H226 2.525(5) . 1_545 ?
C13 C21 2.720(8) . . ?
O13 H216 2.580(5) . . ?
C21 C22 2.677(8) . . ?
C21 H216 2.607(5) . . ?
O21 H114 2.687(5) . 3_666 ?
C22 C1 2.773(7) . . ?
C31 C32 2.805(8) . . ?
C31 C33 2.900(9) . . ?
C32 C33 2.919(9) . . ?
O32 H313 2.699(4) . 2_655 ?
P1 C112 2.829(5) . . ?
P1 C116 2.761(5) . . ?
P1 C122 2.782(5) . . ?
P1 C126 2.815(5) . . ?
P1 P2 3.1830(16) . . ?
P1 H0a 2.3134(12) . . ?
P1 H0b 2.3125(12) . . ?
C111 C113 2.400(7) . . ?
C111 C114 2.774(7) . . ?
C111 C115 2.390(7) . . ?
C111 C121 2.883(6) . . ?
C111 C0 2.949(6) . . ?
C111 H112 2.008(5) . . ?
C111 H116 2.046(5) . . ?
C111 H126 2.596(5) . . ?
C112 C114 2.375(8) . . ?
C112 C115 2.718(8) . . ?
C112 C116 2.356(8) . . ?
C112 H113 2.048(5) . . ?
C113 C115 2.363(9) . . ?
C113 C116 2.746(8) . . ?
C113 H112 2.043(6) . . ?
C113 H114 2.031(6) . . ?
C114 C116 2.384(8) . . ?
C114 H113 2.038(7) . . ?
C114 H115 2.028(7) . . ?
C115 H114 2.033(6) . . ?
C115 H116 2.033(6) . . ?
C116 H115 2.033(5) . . ?
C121 C123 2.401(7) . . ?
C121 C124 2.773(7) . . ?
C121 C125 2.395(7) . . ?
C121 C0 2.765(6) . . ?
C121 H122 2.027(4) . . ?
C121 H126 2.044(4) . . ?
C122 C124 2.374(7) . . ?
C122 C125 2.729(7) . . ?
C122 C126 2.366(7) . . ?
C122 H123 2.048(5) . . ?
C123 C125 2.366(8) . . ?
C123 C126 2.749(8) . . ?
C123 H122 2.036(6) . . ?
C123 H124 2.031(6) . . ?
C124 C126 2.390(8) . . ?
C124 H123 2.036(6) . . ?
C124 H125 2.035(6) . . ?
C125 H124 2.029(6) . . ?
C125 H126 2.054(6) . . ?
C126 H125 2.045(5) . . ?
C0 C211 2.880(7) . . ?
C0 C221 2.863(6) . . ?
C0 H112 2.690(4) . . ?
C0 H222 2.608(4) . . ?
P2 C212 2.797(5) . . ?
P2 C216 2.801(6) . . ?
P2 C222 2.853(6) . . ?
P2 C226 2.759(6) . . ?
P2 H0a 2.3223(12) . . ?
P2 H0b 2.3218(11) . . ?
C211 C213 2.422(8) . . ?
C211 C214 2.783(8) . . ?
C211 C215 2.416(8) . . ?
C211 C221 2.824(6) . . ?
C211 H212 2.050(5) . . ?
C211 H216 2.041(5) . . ?
C212 C214 2.382(9) . . ?
C212 C215 2.756(9) . . ?
C212 C216 2.383(8) . . ?
C212 H112 2.684(5) . . ?
C212 H213 2.070(5) . . ?
C213 C215 2.361(10) . . ?
C213 C216 2.747(9) . . ?
C213 H212 2.069(6) . . ?
C213 H214 2.000(6) . . ?
C214 C216 2.390(9) . . ?
C214 H213 2.023(8) . . ?
C214 H215 2.039(8) . . ?
C215 H214 2.041(7) . . ?
C215 H216 2.043(7) . . ?
C216 H215 2.049(6) . . ?
C221 C223 2.401(9) . . ?
C221 C224 2.787(8) . . ?
C221 C225 2.406(7) . . ?
C221 H222 2.036(5) . . ?
C221 H226 2.037(5) . . ?
C222 C224 2.381(9) . . ?
C222 C225 2.721(8) . . ?
C222 C226 2.351(8) . . ?
C222 H223 2.051(6) . . ?
C223 C225 2.344(10) . . ?
C223 C226 2.726(9) . . ?
C223 H222 2.041(7) . . ?
C223 H224 2.023(7) . . ?
C224 C226 2.378(9) . . ?
C224 H223 2.028(7) . . ?
C224 H225 2.013(7) . . ?
C225 H224 2.033(7) . . ?
C225 H226 2.036(7) . . ?
C226 H225 2.039(5) . . ?
C1 C3 2.626(6) . . ?
C1 H316 2.562(5) . . ?
C2 C311 2.455(6) . . ?
C2 C316 2.891(7) . . ?
C2 C321 2.465(7) . . ?
C2 H316 2.560(4) . . ?
C3 C312 2.499(7) . . ?
C3 C316 2.501(7) . . ?
C3 C322 2.493(8) . . ?
C3 C326 2.498(7) . . ?
C3 H312 2.653(5) . . ?
C3 H316 2.662(4) . . ?
C3 H322 2.642(5) . . ?
C3 H326 2.692(4) . . ?
C311 C313 2.420(8) . . ?
C311 C314 2.785(7) . . ?
C311 C315 2.393(8) . . ?
C311 C321 2.588(7) . . ?
C311 H312 2.053(4) . . ?
C311 H316 2.029(4) . . ?
C312 C314 2.376(8) . . ?
C312 C315 2.745(8) . . ?
C312 C316 2.373(7) . . ?
C312 C321 2.952(7) . . ?
C312 H313 2.045(5) . . ?
C313 C315 2.379(9) . . ?
C313 C316 2.740(8) . . ?
C313 H312 2.047(6) . . ?
C313 H314 2.033(6) . . ?
C314 C316 2.384(8) . . ?
C314 H313 2.016(6) . . ?
C314 H315 2.065(6) . . ?
C315 H314 2.065(7) . . ?
C315 H316 2.020(7) . . ?
C316 H315 2.039(5) . . ?
C321 C323 2.400(10) . . ?
C321 C324 2.775(10) . . ?
C321 C325 2.403(8) . . ?
C321 H312 2.572(5) . . ?
C321 H322 2.040(5) . . ?
C321 H326 2.073(5) . . ?
C322 C324 2.368(10) . . ?
C322 C325 2.731(9) . . ?
C322 C326 2.389(9) . . ?
C322 H323 2.053(6) . . ?
C323 C325 2.341(12) . . ?
C323 C326 2.770(11) . . ?
C323 H322 2.059(8) . . ?
C323 H324 2.006(8) . . ?
C324 C326 2.434(11) . . ?
C324 H323 2.015(9) . . ?
C324 H325 2.020(10) . . ?
C325 H324 2.029(9) . . ?
C325 H326 2.099(8) . . ?
C326 H325 2.085(6) . . ?
H112 H113 2.35151(18) . . ?
H112 H0b 2.09363(15) . . ?
H113 H114 2.34417(12) . . ?
H114 H115 2.33105(14) . . ?
H115 H116 2.33021(18) . . ?
H122 H123 2.33970(13) . . ?
H123 H124 2.34536(13) . . ?
H124 H125 2.32885(14) . . ?
H125 H126 2.35738(13) . . ?
H125 H214 2.28939(15) . 3_766 ?
H0a H0b 1.55120(10) . . ?
H0a H222 2.09416(10) . . ?
H212 H213 2.37326(14) . . ?
H213 H214 2.30962(13) . . ?
H214 H215 2.34389(15) . . ?
H215 H216 2.34863(14) . . ?
H222 H223 2.34491(11) . . ?
H223 H224 2.31830(13) . . ?
H224 H225 2.33236(15) . . ?
H225 H226 2.33584(11) . . ?
H312 H313 2.35224(17) . . ?
H313 H314 2.32831(11) . . ?
H314 H315 2.36711(13) . . ?
H315 H316 2.33264(17) . . ?
H322 H323 2.35844(11) . . ?
H323 H324 2.31553(11) . . ?
H324 H325 2.31171(18) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? 10.9853
