#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008899.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_7008899
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            'C50.615 H37.23 Cl1.23 O8 P2 Ru3'
_chemical_formula_weight         1182.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.585(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.0780(10)
_cell_length_b                   24.641(2)
_cell_length_c                   15.348(2)
_cell_measurement_reflns_used    5295
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     4913.3(8)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_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_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  .035
_diffrn_reflns_av_sigmaI/netI    .055
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            53658
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  .862
_exptl_absorpt_correction_T_min  .649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352.16
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.182
_refine_diff_density_min         -.62
_refine_ls_extinction_coef       .00000
_refine_ls_goodness_of_fit_all   1.537
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .035
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .05
_reflns_d_resolution_high        .733
_reflns_d_resolution_low         12.932
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -20
_reflns_number_gt                9458
_reflns_number_total             12360
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            a906379j.txt
_cod_data_source_block           br596
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               7008899
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+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_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 .74264(2) .393060(12) .73163(2) .04634(16) Uani ? ? 1.00000 ? ?
Ru2 .91878(2) .433496(11) .670142(17) .03731(14) Uani ? ? 1.00000 ? ?
Ru3 .72461(2) .448503(11) .57497(2) .04248(15) Uani ? ? 1.00000 ? ?
C11 .6645(4) .43475(19) .8057(4) .088(3) Uani ? ? 1.00000 ? ?
O11 .6190(4) .46239(18) .8468(4) .162(4) Uani ? ? 1.00000 ? ?
C12 .6303(3) .3491(2) .6926(3) .076(3) Uani ? ? 1.00000 ? ?
O12 .5618(3) .32298(18) .6662(3) .124(3) Uani ? ? 1.00000 ? ?
C13 .8431(4) .4624(2) .7705(3) .077(3) Uani ? ? 1.00000 ? ?
O13 .8406(3) .49705(18) .8207(3) .116(3) Uani ? ? 1.00000 ? ?
C21 .9928(4) .49981(17) .6953(3) .062(2) Uani ? ? 1.00000 ? ?
O21 1.0346(4) .54040(14) .7093(3) .105(3) Uani ? ? 1.00000 ? ?
C22 .9760(3) .42617(17) .5614(3) .056(2) Uani ? ? 1.00000 ? ?
O22 1.0091(3) .42215(17) .4967(2) .090(2) Uani ? ? 1.00000 ? ?
C31 .7044(4) .51672(19) .6263(3) .069(3) Uani ? ? 1.00000 ? ?
O31 .6927(4) .55739(15) .6594(3) .122(3) Uani ? ? 1.00000 ? ?
C32 .5806(3) .43724(16) .5422(3) .060(2) Uani ? ? 1.00000 ? ?
O32 .4931(3) .43200(15) .5247(3) .092(2) Uani ? ? 1.00000 ? ?
C33 .7638(3) .47665(17) .4675(3) .062(2) Uani ? ? 1.00000 ? ?
O33 .7854(3) .49338(16) .4036(2) .108(3) Uani ? ? 1.00000 ? ?
P1 .82912(7) .32767(4) .82381(6) .0415(5) Uani ? ? 1.00000 ? ?
C111 .8672(3) .33993(15) .9409(2) .047(2) Uani ? ? 1.00000 ? ?
C112 .9327(3) .30431(17) .9903(3) .057(2) Uani ? ? 1.00000 ? ?
C113 .9610(4) .3136(2) 1.0796(3) .074(3) Uani ? ? 1.00000 ? ?
C114 .9269(4) .3574(2) 1.1188(3) .083(3) Uani ? ? 1.00000 ? ?
C115 .8613(5) .3937(2) 1.0710(3) .088(4) Uani ? ? 1.00000 ? ?
C116 .8310(4) .38499(17) .9827(3) .065(3) Uani ? ? 1.00000 ? ?
C121 .7649(3) .26157(14) .8218(2) .0459(19) Uani ? ? 1.00000 ? ?
C122 .7514(3) .23162(19) .7458(3) .063(2) Uani ? ? 1.00000 ? ?
C123 .6966(4) .1831(2) .7405(4) .083(3) Uani ? ? 1.00000 ? ?
C124 .6540(4) .1649(2) .8126(4) .087(4) Uani ? ? 1.00000 ? ?
C125 .6651(4) .1944(2) .8875(4) .090(4) Uani ? ? 1.00000 ? ?
C126 .7217(4) .24260(18) .8939(3) .067(3) Uani ? ? 1.00000 ? ?
C0 .9524(3) .31113(13) .7824(2) .0428(18) Uani ? ? 1.00000 ? ?
P2 1.02603(7) .37084(4) .75351(6) .0392(4) Uani ? ? 1.00000 ? ?
C211 1.0924(3) .39059(15) .8599(2) .0454(18) Uani ? ? 1.00000 ? ?
C212 1.1617(3) .35448(18) .9047(3) .066(3) Uani ? ? 1.00000 ? ?
C213 1.2127(4) .3678(2) .9864(3) .076(3) Uani ? ? 1.00000 ? ?
C214 1.1937(4) .4164(2) 1.0229(3) .076(3) Uani ? ? 1.00000 ? ?
C215 1.1220(4) .4512(2) .9818(3) .081(3) Uani ? ? 1.00000 ? ?
C216 1.0734(4) .43819(17) .8996(3) .063(2) Uani ? ? 1.00000 ? ?
C221 1.1311(3) .34162(14) .6995(2) .0436(18) Uani ? ? 1.00000 ? ?
C222 1.1501(3) .28658(16) .6936(2) .051(2) Uani ? ? 1.00000 ? ?
C223 1.2339(3) .26871(18) .6525(3) .064(3) Uani ? ? 1.00000 ? ?
C224 1.2980(3) .3051(2) .6179(3) .073(3) Uani ? ? 1.00000 ? ?
C225 1.2783(4) .3595(2) .6237(4) .082(3) Uani ? ? 1.00000 ? ?
C226 1.1952(3) .37719(18) .6635(3) .066(3) Uani ? ? 1.00000 ? ?
C1 .8116(2) .37679(13) .6216(2) .0408(17) Uani ? ? 1.00000 ? ?
C2 .7734(3) .36419(14) .5395(2) .0440(18) Uani ? ? 1.00000 ? ?
C3 .7685(3) .33348(14) .4661(2) .048(2) Uani ? ? 1.00000 ? ?
C311 .8378(3) .28619(15) .4602(3) .051(2) Uani ? ? 1.00000 ? ?
C312 .8334(3) .25517(18) .3842(3) .065(3) Uani ? ? 1.00000 ? ?
C313 .9005(4) .21159(19) .3782(3) .072(3) Uani ? ? 1.00000 ? ?
C314 .9711(3) .19656(17) .4481(3) .066(3) Uani ? ? 1.00000 ? ?
C3141 1.0403(4) .1489(2) .4418(4) .094(4) Uani ? ? 1.00000 ? ?
C315 .9768(3) .22839(18) .5220(3) .067(3) Uani ? ? 1.00000 ? ?
C316 .9120(3) .27247(17) .5278(3) .059(2) Uani ? ? 1.00000 ? ?
C321 .6895(3) .34578(15) .3895(3) .053(2) Uani ? ? 1.00000 ? ?
C322 .5864(3) .33672(18) .3966(3) .063(3) Uani ? ? 1.00000 ? ?
C323 .5100(3) .3490(2) .3281(3) .069(3) Uani ? ? 1.00000 ? ?
C324 .5366(4) .3704(2) .2515(3) .070(3) Uani ? ? 1.00000 ? ?
C3241 .4524(5) .3860(3) .1793(4) .101(4) Uani ? ? 1.00000 ? ?
C325 .6385(4) .3776(2) .2428(3) .084(3) Uani ? ? 1.00000 ? ?
C326 .7143(4) .3661(2) .3111(3) .076(3) Uani ? ? 1.00000 ? ?
Cl1 1.3830(3) .50175(16) .9244(3) .159(3) Uani ? ? .615(4) ? ?
Cl2 1.4111(4) .4693(3) .7454(4) .219(5) Uani ? ? .615(4) ? ?
C01 1.3231(9) .4801(6) .8188(11) .170(12) Uani ? ? .615(4) ? ?
H112 .95899 .27255 .96249 .07400 Uiso ? ? 1.00000 ? ?
H113 1.00721 .28819 1.11297 .09200 Uiso ? ? 1.00000 ? ?
H114 .94701 .36482 1.18020 .10400 Uiso ? ? 1.00000 ? ?
H115 .83284 .42465 1.10070 .10800 Uiso ? ? 1.00000 ? ?
H116 .78541 .41056 .94825 .08300 Uiso ? ? 1.00000 ? ?
H122 .78160 .24420 .69459 .07900 Uiso ? ? 1.00000 ? ?
H123 .68925 .16224 .68676 .10000 Uiso ? ? 1.00000 ? ?
H124 .61562 .13136 .81080 .10800 Uiso ? ? 1.00000 ? ?
H125 .63207 .18196 .93858 .10900 Uiso ? ? 1.00000 ? ?
H126 .72985 .26313 .94821 .08600 Uiso ? ? 1.00000 ? ?
H0a .93765 .28858 .73179 .05300 Uiso ? ? 1.00000 ? ?
H0b .99285 .29069 .82675 .05300 Uiso ? ? 1.00000 ? ?
H212 1.17433 .32012 .87811 .08200 Uiso ? ? 1.00000 ? ?
H213 1.26187 .34287 1.01608 .09600 Uiso ? ? 1.00000 ? ?
H214 1.23156 .42636 1.07954 .09500 Uiso ? ? 1.00000 ? ?
H215 1.10570 .48373 1.01116 .10100 Uiso ? ? 1.00000 ? ?
H216 1.02278 .46352 .87061 .08100 Uiso ? ? 1.00000 ? ?
H222 1.10596 .26058 .71735 .06600 Uiso ? ? 1.00000 ? ?
H223 1.24778 .23037 .64918 .08100 Uiso ? ? 1.00000 ? ?
H224 1.35650 .29246 .58996 .09000 Uiso ? ? 1.00000 ? ?
H225 1.32388 .38569 .59981 .10000 Uiso ? ? 1.00000 ? ?
H226 1.18169 .41627 .66732 .08300 Uiso ? ? 1.00000 ? ?
H312 .78316 .26413 .33430 .08300 Uiso ? ? 1.00000 ? ?
H313 .89747 .19114 .32481 .09200 Uiso ? ? 1.00000 ? ?
H3141a .99984 .11682 .42832 .13900 Uiso ? ? 1.00000 ? ?
H3141b 1.08166 .14311 .49664 .13900 Uiso ? ? 1.00000 ? ?
H3141c 1.08572 .15429 .39742 .13900 Uiso ? ? 1.00000 ? ?
H315 1.02711 .21961 .57159 .08400 Uiso ? ? 1.00000 ? ?
H316 .91803 .29344 .58110 .07500 Uiso ? ? 1.00000 ? ?
H322 .56687 .32148 .45071 .07900 Uiso ? ? 1.00000 ? ?
H323 .43835 .34213 .33591 .08700 Uiso ? ? 1.00000 ? ?
H3241a .41002 .35579 .16266 .14600 Uiso ? ? 1.00000 ? ?
H3241b .41137 .41460 .19883 .14600 Uiso ? ? 1.00000 ? ?
H3241c .48242 .39850 .12734 .14600 Uiso ? ? 1.00000 ? ?
H325 .65902 .39181 .18743 .10400 Uiso ? ? 1.00000 ? ?
H326 .78828 .37310 .30488 .09200 Uiso ? ? 1.00000 ? ?
H01a 1.27841 .44752 .82759 .23600 Uiso ? ? .615(4) ? ?
H01b 1.26961 .50760 .79746 .23600 Uiso ? ? .615(4) ? ?
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 ? 0 202.48 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 148.96 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 4.96 .132 .159 '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'
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 Ru3 . . . 61.022(12) ?
Ru2 Ru1 C11 . . . 122.05(15) ?
Ru2 Ru1 C12 . . . 138.85(17) ?
Ru2 Ru1 C13 . . . 47.02(14) ?
Ru2 Ru1 P1 . . . 95.17(3) ?
Ru2 Ru1 C1 . . . 47.67(9) ?
Ru3 Ru1 C11 . . . 104.75(16) ?
Ru3 Ru1 C12 . . . 91.27(16) ?
Ru3 Ru1 C13 . . . 80.77(13) ?
Ru3 Ru1 P1 . . . 148.70(3) ?
Ru3 Ru1 C1 . . . 51.47(9) ?
C11 Ru1 C12 . . . 92.7(2) ?
C11 Ru1 C13 . . . 76.4(2) ?
C11 Ru1 P1 . . . 105.29(16) ?
C11 Ru1 C1 . . . 155.95(18) ?
C12 Ru1 C13 . . . 164.2(2) ?
C12 Ru1 P1 . . . 95.88(15) ?
C12 Ru1 C1 . . . 91.54(19) ?
C13 Ru1 P1 . . . 97.97(13) ?
C13 Ru1 C1 . . . 94.02(17) ?
P1 Ru1 C1 . . . 97.79(9) ?
Ru1 Ru2 Ru3 . . . 59.122(12) ?
Ru1 Ru2 C13 . . . 51.53(14) ?
Ru1 Ru2 C21 . . . 131.17(14) ?
Ru1 Ru2 C22 . . . 133.31(12) ?
Ru1 Ru2 P2 . . . 92.62(3) ?
Ru1 Ru2 C1 . . . 47.24(10) ?
Ru3 Ru2 C13 . . . 81.90(13) ?
Ru3 Ru2 C21 . . . 113.53(13) ?
Ru3 Ru2 C22 . . . 88.83(12) ?
Ru3 Ru2 P2 . . . 144.52(3) ?
Ru3 Ru2 C1 . . . 50.39(9) ?
C13 Ru2 C21 . . . 80.1(2) ?
C13 Ru2 C22 . . . 163.29(19) ?
C13 Ru2 P2 . . . 97.36(14) ?
C13 Ru2 C1 . . . 98.05(17) ?
C21 Ru2 C22 . . . 90.98(18) ?
C21 Ru2 P2 . . . 101.13(13) ?
C21 Ru2 C1 . . . 163.71(16) ?
C22 Ru2 P2 . . . 98.24(12) ?
C22 Ru2 C1 . . . 86.48(16) ?
P2 Ru2 C1 . . . 95.15(9) ?
Ru1 Ru3 Ru2 . . . 59.856(11) ?
Ru1 Ru3 C31 . . . 94.57(15) ?
Ru1 Ru3 C32 . . . 98.09(13) ?
Ru1 Ru3 C33 . . . 158.27(13) ?
Ru1 Ru3 C1 . . . 47.22(9) ?
Ru1 Ru3 C2 . . . 75.86(9) ?
Ru2 Ru3 C31 . . . 93.56(13) ?
Ru2 Ru3 C32 . . . 157.36(13) ?
Ru2 Ru3 C33 . . . 100.42(13) ?
Ru2 Ru3 C1 . . . 46.71(8) ?
Ru2 Ru3 C2 . . . 74.96(8) ?
C31 Ru3 C32 . . . 93.33(19) ?
C31 Ru3 C33 . . . 95.8(2) ?
C31 Ru3 C1 . . . 132.72(16) ?
C31 Ru3 C2 . . . 167.65(16) ?
C32 Ru3 C33 . . . 100.30(19) ?
C32 Ru3 C1 . . . 115.47(15) ?
C32 Ru3 C2 . . . 95.73(15) ?
C33 Ru3 C1 . . . 113.34(16) ?
C33 Ru3 C2 . . . 90.83(16) ?
C1 Ru3 C2 . . . 35.06(12) ?
Ru1 C11 O11 . . . 175.7(5) ?
Ru1 C12 O12 . . . 177.8(5) ?
Ru1 C13 Ru2 . . . 81.45(18) ?
Ru1 C13 O13 . . . 134.1(4) ?
Ru2 C13 O13 . . . 144.3(4) ?
Ru2 C21 O21 . . . 177.9(4) ?
Ru2 C22 O22 . . . 179.3(4) ?
Ru3 C31 O31 . . . 178.2(5) ?
Ru3 C32 O32 . . . 177.4(4) ?
Ru3 C33 O33 . . . 178.9(4) ?
Ru1 P1 C111 . . . 122.38(12) ?
Ru1 P1 C121 . . . 114.31(11) ?
Ru1 P1 C0 . . . 108.89(11) ?
C111 P1 C121 . . . 103.64(17) ?
C111 P1 C0 . . . 102.95(16) ?
C121 P1 C0 . . . 102.41(16) ?
P1 C111 C112 . . . 120.8(3) ?
P1 C111 C116 . . . 121.0(3) ?
C112 C111 C116 . . . 118.3(3) ?
C111 C112 C113 . . . 120.6(4) ?
C111 C112 H112 . . . 119.7(4) ?
C113 C112 H112 . . . 119.6(4) ?
C112 C113 C114 . . . 120.6(4) ?
C112 C113 H113 . . . 119.4(5) ?
C114 C113 H113 . . . 120.0(4) ?
C113 C114 C115 . . . 120.0(5) ?
C113 C114 H114 . . . 121.6(5) ?
C115 C114 H114 . . . 118.4(6) ?
C114 C115 C116 . . . 120.5(5) ?
C114 C115 H115 . . . 119.9(5) ?
C116 C115 H115 . . . 119.5(5) ?
C111 C116 C115 . . . 120.0(4) ?
C111 C116 H116 . . . 118.8(4) ?
C115 C116 H116 . . . 121.2(5) ?
P1 C121 C122 . . . 120.4(3) ?
P1 C121 C126 . . . 121.1(3) ?
C122 C121 C126 . . . 118.3(4) ?
C121 C122 C123 . . . 121.8(4) ?
C121 C122 H122 . . . 119.4(4) ?
C123 C122 H122 . . . 118.8(5) ?
C122 C123 C124 . . . 119.2(5) ?
C122 C123 H123 . . . 120.4(5) ?
C124 C123 H123 . . . 120.4(5) ?
C123 C124 C125 . . . 119.8(5) ?
C123 C124 H124 . . . 121.0(6) ?
C125 C124 H124 . . . 119.2(6) ?
C124 C125 C126 . . . 121.4(5) ?
C124 C125 H125 . . . 119.6(5) ?
C126 C125 H125 . . . 119.0(5) ?
C121 C126 C125 . . . 119.6(4) ?
C121 C126 H126 . . . 119.8(4) ?
C125 C126 H126 . . . 120.6(5) ?
P1 C0 P2 . . . 114.10(18) ?
P1 C0 H0a . . . 107.7(3) ?
P1 C0 H0b . . . 107.7(3) ?
P2 C0 H0a . . . 109.4(3) ?
P2 C0 H0b . . . 109.3(3) ?
H0a C0 H0b . . . 108.4(3) ?
Ru2 P2 C0 . . . 111.02(11) ?
Ru2 P2 C211 . . . 120.16(12) ?
Ru2 P2 C221 . . . 116.19(11) ?
C0 P2 C211 . . . 101.88(16) ?
C0 P2 C221 . . . 103.59(16) ?
C211 P2 C221 . . . 101.85(16) ?
P2 C211 C212 . . . 119.1(3) ?
P2 C211 C216 . . . 122.6(3) ?
C212 C211 C216 . . . 118.2(4) ?
C211 C212 C213 . . . 120.8(4) ?
C211 C212 H212 . . . 119.1(4) ?
C213 C212 H212 . . . 120.1(4) ?
C212 C213 C214 . . . 119.3(4) ?
C212 C213 H213 . . . 120.0(5) ?
C214 C213 H213 . . . 120.7(4) ?
C213 C214 C215 . . . 120.7(4) ?
C213 C214 H214 . . . 119.3(5) ?
C215 C214 H214 . . . 120.0(5) ?
C214 C215 C216 . . . 119.6(5) ?
C214 C215 H215 . . . 119.1(5) ?
C216 C215 H215 . . . 121.3(5) ?
C211 C216 C215 . . . 121.4(4) ?
C211 C216 H216 . . . 119.7(4) ?
C215 C216 H216 . . . 118.9(4) ?
P2 C221 C222 . . . 124.4(3) ?
P2 C221 C226 . . . 117.1(3) ?
C222 C221 C226 . . . 118.5(4) ?
C221 C222 C223 . . . 119.6(4) ?
C221 C222 H222 . . . 120.5(4) ?
C223 C222 H222 . . . 119.8(4) ?
C222 C223 C224 . . . 120.9(4) ?
C222 C223 H223 . . . 119.7(4) ?
C224 C223 H223 . . . 119.4(5) ?
C223 C224 C225 . . . 119.0(4) ?
C223 C224 H224 . . . 120.5(5) ?
C225 C224 H224 . . . 120.5(5) ?
C224 C225 C226 . . . 120.2(5) ?
C224 C225 H225 . . . 119.6(5) ?
C226 C225 H225 . . . 120.1(5) ?
C221 C226 C225 . . . 121.7(4) ?
C221 C226 H226 . . . 118.7(4) ?
C225 C226 H226 . . . 119.6(5) ?
Ru1 C1 Ru2 . . . 85.09(13) ?
Ru1 C1 Ru3 . . . 81.32(12) ?
Ru1 C1 C2 . . . 132.2(3) ?
Ru2 C1 Ru3 . . . 82.90(12) ?
Ru2 C1 C2 . . . 131.6(3) ?
Ru3 C1 C2 . . . 75.8(2) ?
Ru3 C2 C1 . . . 69.2(2) ?
Ru3 C2 C3 . . . 136.7(3) ?
C1 C2 C3 . . . 153.0(3) ?
C2 C3 C311 . . . 121.2(3) ?
C2 C3 C321 . . . 120.1(3) ?
C311 C3 C321 . . . 118.6(3) ?
C3 C311 C312 . . . 121.0(3) ?
C3 C311 C316 . . . 121.9(3) ?
C312 C311 C316 . . . 117.0(4) ?
C311 C312 C313 . . . 120.8(4) ?
C311 C312 H312 . . . 119.6(4) ?
C313 C312 H312 . . . 119.7(4) ?
C312 C313 C314 . . . 121.6(4) ?
C312 C313 H313 . . . 119.7(4) ?
C314 C313 H313 . . . 118.7(5) ?
C313 C314 C3141 . . . 121.1(4) ?
C313 C314 C315 . . . 117.1(4) ?
C3141 C314 C315 . . . 121.8(4) ?
C314 C3141 H3141a . . . 109.8(5) ?
C314 C3141 H3141b . . . 110.2(5) ?
C314 C3141 H3141c . . . 111.5(5) ?
H3141a C3141 H3141b . . . 107.9(5) ?
H3141a C3141 H3141c . . . 109.3(6) ?
H3141b C3141 H3141c . . . 108.1(5) ?
C314 C315 C316 . . . 121.6(4) ?
C314 C315 H315 . . . 119.2(4) ?
C316 C315 H315 . . . 119.2(4) ?
C311 C316 C315 . . . 121.8(4) ?
C311 C316 H316 . . . 119.3(4) ?
C315 C316 H316 . . . 118.9(4) ?
C3 C321 C322 . . . 119.6(4) ?
C3 C321 C326 . . . 123.2(4) ?
C322 C321 C326 . . . 117.2(4) ?
C321 C322 C323 . . . 121.7(4) ?
C321 C322 H322 . . . 118.9(4) ?
C323 C322 H322 . . . 119.4(4) ?
C322 C323 C324 . . . 120.0(4) ?
C322 C323 H323 . . . 119.0(5) ?
C324 C323 H323 . . . 121.0(4) ?
C323 C324 C3241 . . . 119.3(4) ?
C323 C324 C325 . . . 118.6(4) ?
C3241 C324 C325 . . . 122.0(5) ?
C324 C3241 H3241a . . . 110.5(5) ?
C324 C3241 H3241b . . . 110.1(5) ?
C324 C3241 H3241c . . . 110.4(5) ?
H3241a C3241 H3241b . . . 109.4(6) ?
H3241a C3241 H3241c . . . 107.8(5) ?
H3241b C3241 H3241c . . . 108.4(6) ?
C324 C325 C326 . . . 121.4(5) ?
C324 C325 H325 . . . 119.7(5) ?
C326 C325 H325 . . . 118.9(5) ?
C321 C326 C325 . . . 121.0(4) ?
C321 C326 H326 . . . 118.3(4) ?
C325 C326 H326 . . . 120.7(5) ?
Cl1 C01 Cl2 . . . 112.4(7) ?
Cl1 C01 H01a . . . 108.3(12) ?
Cl1 C01 H01b . . . 108.1(12) ?
Cl2 C01 H01a . . . 113.8(12) ?
Cl2 C01 H01b . . . 112.7(13) ?
H01a C01 H01b . . . 100.9(11) ?
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 . . 2.7728(4) ?
Ru1 Ru3 . . 2.7519(5) ?
Ru1 C11 . . 1.913(6) ?
Ru1 C12 . . 1.868(5) ?
Ru1 C13 . . 2.195(5) ?
Ru1 P1 . . 2.3472(9) ?
Ru1 C1 . . 2.043(4) ?
Ru2 Ru3 . . 2.8049(4) ?
Ru2 C13 . . 2.051(5) ?
Ru2 C21 . . 1.916(4) ?
Ru2 C22 . . 1.914(4) ?
Ru2 P2 . . 2.3615(9) ?
Ru2 C1 . . 2.057(3) ?
Ru3 C31 . . 1.888(5) ?
Ru3 C32 . . 1.913(4) ?
Ru3 C33 . . 1.913(5) ?
Ru3 C1 . . 2.178(3) ?
Ru3 C2 . . 2.258(3) ?
C11 O11 . . 1.141(8) ?
C12 O12 . . 1.140(6) ?
C13 O13 . . 1.154(7) ?
C21 O21 . . 1.148(6) ?
C22 O22 . . 1.133(5) ?
C31 O31 . . 1.142(6) ?
C32 O32 . . 1.153(6) ?
C33 O33 . . 1.128(6) ?
P1 C111 . . 1.835(4) ?
P1 C121 . . 1.831(4) ?
P1 C0 . . 1.846(4) ?
C111 C112 . . 1.389(5) ?
C111 C116 . . 1.392(6) ?
C112 C113 . . 1.396(6) ?
C112 H112 . . .973(4) ?
C113 C114 . . 1.337(8) ?
C113 H113 . . .974(5) ?
C114 C115 . . 1.389(8) ?
C114 H114 . . .967(5) ?
C115 C116 . . 1.384(7) ?
C115 H115 . . .984(6) ?
C116 H116 . . .980(4) ?
C121 C122 . . 1.374(6) ?
C121 C126 . . 1.381(6) ?
C122 C123 . . 1.392(7) ?
C122 H122 . . .970(5) ?
C123 C124 . . 1.370(9) ?
C123 H123 . . .967(6) ?
C124 C125 . . 1.354(8) ?
C124 H124 . . .966(5) ?
C125 C126 . . 1.396(7) ?
C125 H125 . . .987(6) ?
C126 H126 . . .971(4) ?
C0 P2 . . 1.840(4) ?
C0 H0a . . .957(3) ?
C0 H0b . . .956(3) ?
P2 C211 . . 1.825(4) ?
P2 C221 . . 1.832(4) ?
C211 C212 . . 1.394(6) ?
C211 C216 . . 1.358(6) ?
C212 C213 . . 1.391(6) ?
C212 H212 . . .962(4) ?
C213 C214 . . 1.357(7) ?
C213 H213 . . .965(5) ?
C214 C215 . . 1.369(7) ?
C214 H214 . . .981(4) ?
C215 C216 . . 1.384(6) ?
C215 H215 . . .956(5) ?
C216 H216 . . .979(4) ?
C221 C222 . . 1.384(5) ?
C221 C226 . . 1.372(6) ?
C222 C223 . . 1.397(6) ?
C222 H222 . . .962(4) ?
C223 C224 . . 1.376(7) ?
C223 H223 . . .964(4) ?
C224 C225 . . 1.369(8) ?
C224 H224 . . .970(5) ?
C225 C226 . . 1.377(7) ?
C225 H225 . . .978(5) ?
C226 H226 . . .982(4) ?
C1 C2 . . 1.338(5) ?
C2 C3 . . 1.352(5) ?
C3 C311 . . 1.486(5) ?
C3 C321 . . 1.504(5) ?
C311 C312 . . 1.391(6) ?
C311 C316 . . 1.378(5) ?
C312 C313 . . 1.396(7) ?
C312 H312 . . .975(4) ?
C313 C314 . . 1.383(6) ?
C313 H313 . . .959(5) ?
C314 C3141 . . 1.492(7) ?
C314 C315 . . 1.373(7) ?
C3141 H3141a . . .961(5) ?
C3141 H3141b . . .958(6) ?
C3141 H3141c . . .963(6) ?
C315 C316 . . 1.387(6) ?
C315 H315 . . .972(4) ?
C316 H316 . . .963(4) ?
C321 C322 . . 1.384(6) ?
C321 C326 . . 1.376(6) ?
C322 C323 . . 1.398(6) ?
C322 H322 . . .972(5) ?
C323 C324 . . 1.369(7) ?
C323 H323 . . .973(4) ?
C324 C3241 . . 1.519(7) ?
C324 C325 . . 1.367(7) ?
C3241 H3241a . . .945(6) ?
C3241 H3241b . . .955(6) ?
C3241 H3241c . . .978(6) ?
C325 C326 . . 1.386(7) ?
C325 H325 . . .985(5) ?
C326 H326 . . .998(5) ?
Cl1 C01 . . 1.799(16) ?
Cl2 C01 . . 1.722(16) ?
C01 H01a . . 1.012(15) ?
C01 H01b . . 1.001(14) ?
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 3.052(6) . . ?
Ru1 O12 3.007(4) . . ?
Ru1 O13 3.111(4) . . ?
Ru1 C31 3.459(5) . . ?
Ru1 C32 3.565(4) . . ?
Ru1 C111 3.673(3) . . ?
Ru1 C116 3.899(4) . . ?
Ru1 C121 3.522(3) . . ?
Ru1 C122 3.985(5) . . ?
Ru1 C0 3.424(3) . . ?
Ru1 P2 3.7233(10) . . ?
Ru1 C2 3.104(4) . . ?
Ru1 H116 3.3355(5) . . ?
Ru1 H122 3.7555(4) . . ?
Ru1 H0a 3.6237(4) . . ?
Ru1 H3141c 3.6394(4) . '4 455' ?
Ru2 O13 3.063(4) . . ?
Ru2 O21 3.064(4) . . ?
Ru2 O22 3.047(3) . . ?
Ru2 C31 3.477(5) . . ?
Ru2 C33 3.670(4) . . ?
Ru2 P1 3.7909(10) . . ?
Ru2 C0 3.476(3) . . ?
Ru2 C211 3.638(3) . . ?
Ru2 C216 3.857(4) . . ?
Ru2 C221 3.571(3) . . ?
Ru2 C226 3.885(4) . . ?
Ru2 C2 3.111(3) . . ?
Ru2 H0a 3.6951(4) . . ?
Ru2 H216 3.3021(4) . . ?
Ru2 H226 3.4697(4) . . ?
Ru2 H316 3.7115(4) . . ?
Ru3 C11 3.730(6) . . ?
Ru3 C12 3.360(5) . . ?
Ru3 O12 4.092(5) . . ?
Ru3 C13 3.233(5) . . ?
Ru3 O13 4.080(4) . . ?
Ru3 C21 3.979(4) . . ?
Ru3 C22 3.363(4) . . ?
Ru3 O22 4.091(4) . . ?
Ru3 O31 3.030(4) . . ?
Ru3 O32 3.065(3) . . ?
Ru3 O33 3.042(4) . . ?
Ru3 C3 3.372(4) . . ?
Ru3 C321 3.798(4) . . ?
C11 C12 2.736(7) . . ?
C11 C13 2.550(8) . . ?
C11 O13 2.755(7) . . ?
C11 H116 2.617(5) . . ?
O11 Cl2 2.979(7) . '1 455' ?
C12 C1 2.805(6) . . ?
C13 C21 2.556(7) . . ?
C13 H216 2.657(5) . . ?
O13 C21 2.924(6) . . ?
O13 H214 2.669(4) . '3 767' ?
O13 H215 2.638(4) . '3 767' ?
O13 H216 2.555(4) . . ?
C21 C22 2.732(6) . . ?
C22 C1 2.723(5) . . ?
C31 C32 2.764(6) . . ?
C31 C33 2.820(7) . . ?
C32 C33 2.937(7) . . ?
C33 C2 2.981(5) . . ?
O33 H226 2.537(4) . '3 766' ?
P1 C112 2.811(4) . . ?
P1 C116 2.816(4) . . ?
P1 C122 2.791(5) . . ?
P1 C126 2.806(5) . . ?
P1 P2 3.0927(13) . . ?
P1 H0a 2.3231(10) . . ?
P1 H0b 2.3228(9) . . ?
C111 C113 2.420(6) . . ?
C111 C114 2.785(6) . . ?
C111 C115 2.404(7) . . ?
C111 C121 2.882(5) . . ?
C111 C0 2.879(5) . . ?
C111 H112 2.053(4) . . ?
C111 H116 2.053(4) . . ?
C111 H126 2.620(4) . . ?
C112 C114 2.374(7) . . ?
C112 C115 2.742(7) . . ?
C112 C116 2.387(6) . . ?
C112 H113 2.057(4) . . ?
C113 C115 2.361(8) . . ?
C113 C116 2.760(6) . . ?
C113 H112 2.059(5) . . ?
C113 H114 2.019(5) . . ?
C114 C116 2.407(6) . . ?
C114 H113 2.010(6) . . ?
C114 H115 2.064(6) . . ?
C115 H114 2.035(5) . . ?
C115 H116 2.068(5) . . ?
C116 H115 2.055(4) . . ?
C121 C123 2.416(6) . . ?
C121 C124 2.783(6) . . ?
C121 C125 2.400(7) . . ?
C121 C0 2.866(5) . . ?
C121 H122 2.034(4) . . ?
C121 H126 2.045(4) . . ?
C122 C124 2.382(7) . . ?
C122 C125 2.721(8) . . ?
C122 C126 2.365(6) . . ?
C122 H123 2.058(4) . . ?
C123 C125 2.356(8) . . ?
C123 C126 2.761(7) . . ?
C123 H122 2.045(5) . . ?
C123 H124 2.042(6) . . ?
C124 C126 2.398(7) . . ?
C124 H123 2.037(7) . . ?
C124 H125 2.031(7) . . ?
C125 H124 2.011(5) . . ?
C125 H126 2.067(5) . . ?
C126 H125 2.064(5) . . ?
C0 C211 2.846(5) . . ?
C0 C221 2.885(5) . . ?
C0 H222 2.653(4) . . ?
P2 C212 2.784(4) . . ?
P2 C216 2.802(4) . . ?
P2 C222 2.852(4) . . ?
P2 C226 2.744(5) . . ?
P2 H0a 2.3382(9) . . ?
P2 H0b 2.3376(9) . . ?
P2 H226 2.7866(9) . . ?
C211 C213 2.421(6) . . ?
C211 C214 2.767(6) . . ?
C211 C215 2.390(6) . . ?
C211 C221 2.839(5) . . ?
C211 H212 2.043(4) . . ?
C211 H216 2.030(4) . . ?
C212 C214 2.371(7) . . ?
C212 C215 2.737(7) . . ?
C212 C216 2.361(6) . . ?
C212 H213 2.051(4) . . ?
C213 C215 2.369(7) . . ?
C213 C216 2.747(6) . . ?
C213 H212 2.050(5) . . ?
C213 H214 2.026(5) . . ?
C214 C216 2.379(6) . . ?
C214 H213 2.027(5) . . ?
C214 H215 2.016(5) . . ?
C215 H214 2.045(5) . . ?
C215 H216 2.045(5) . . ?
C216 H215 2.050(4) . . ?
C221 C223 2.404(6) . . ?
C221 C224 2.788(6) . . ?
C221 C225 2.401(6) . . ?
C221 H222 2.047(4) . . ?
C221 H226 2.035(4) . . ?
C222 C224 2.412(6) . . ?
C222 C225 2.757(7) . . ?
C222 C226 2.368(6) . . ?
C222 H223 2.053(4) . . ?
C223 C225 2.365(7) . . ?
C223 C226 2.729(6) . . ?
C223 H222 2.052(5) . . ?
C223 H224 2.046(5) . . ?
C224 C226 2.381(7) . . ?
C224 H223 2.031(5) . . ?
C224 H225 2.039(6) . . ?
C225 H224 2.040(5) . . ?
C225 H226 2.049(5) . . ?
C226 H225 2.051(5) . . ?
C1 C3 2.616(5) . . ?
C1 H316 2.596(3) . . ?
C2 C311 2.474(5) . . ?
C2 C316 2.916(5) . . ?
C2 C321 2.476(5) . . ?
C2 H316 2.598(3) . . ?
C3 C312 2.505(6) . . ?
C3 C316 2.504(5) . . ?
C3 C322 2.497(5) . . ?
C3 C326 2.535(6) . . ?
C3 H312 2.672(4) . . ?
C3 H316 2.669(3) . . ?
C3 H322 2.637(4) . . ?
C311 C313 2.423(6) . . ?
C311 C314 2.833(6) . . ?
C311 C315 2.416(6) . . ?
C311 C321 2.572(5) . . ?
C311 H312 2.055(4) . . ?
C311 H316 2.032(4) . . ?
C312 C314 2.426(6) . . ?
C312 C315 2.742(6) . . ?
C312 C316 2.361(6) . . ?
C312 C321 2.927(6) . . ?
C312 H313 2.048(5) . . ?
C313 C3141 2.504(7) . . ?
C313 C315 2.352(6) . . ?
C313 C316 2.732(6) . . ?
C313 H312 2.061(5) . . ?
C314 C316 2.410(6) . . ?
C314 H313 2.028(5) . . ?
C314 H3141a 2.030(4) . . ?
C314 H3141b 2.032(4) . . ?
C314 H3141c 2.050(5) . . ?
C314 H315 2.032(5) . . ?
C3141 C315 2.505(7) . . ?
C3141 H313 2.651(5) . . ?
C3141 H315 2.667(6) . . ?
C315 H3141b 2.563(5) . . ?
C315 H316 2.036(5) . . ?
C316 H315 2.045(4) . . ?
C321 C323 2.429(6) . . ?
C321 C324 2.808(6) . . ?
C321 C325 2.404(6) . . ?
C321 H312 2.550(4) . . ?
C321 H322 2.040(4) . . ?
C321 H326 2.047(4) . . ?
C322 C324 2.396(6) . . ?
C322 C325 2.723(7) . . ?
C322 C326 2.355(7) . . ?
C322 H323 2.054(4) . . ?
C323 C3241 2.494(7) . . ?
C323 C325 2.353(7) . . ?
C323 C326 2.746(7) . . ?
C323 H322 2.058(5) . . ?
C324 C326 2.401(7) . . ?
C324 H323 2.049(5) . . ?
C324 H3241a 2.052(4) . . ?
C324 H3241b 2.053(5) . . ?
C324 H3241c 2.074(5) . . ?
C324 H325 2.042(5) . . ?
C3241 C325 2.525(8) . . ?
C3241 H323 2.662(6) . . ?
C3241 H325 2.695(6) . . ?
C325 H3241c 2.597(5) . . ?
C325 H326 2.080(5) . . ?
C326 H312 2.679(5) . . ?
C326 H325 2.052(5) . . ?
Cl1 Cl2 2.925(7) . . ?
Cl1 H01a 2.323(4) . . ?
Cl1 H01b 2.314(4) . . ?
Cl2 H01a 2.323(5) . . ?
Cl2 H01b 2.301(5) . . ?
H112 H113 2.3550(3) . . ?
H112 H0b 2.2244(3) . . ?
H113 H114 2.33159(14) . . ?
H114 H115 2.33962(12) . . ?
H115 H116 2.3764(3) . . ?
H122 H123 2.34915(15) . . ?
H122 H0a 2.32800(14) . . ?
H123 H124 2.3561(2) . . ?
H124 H125 2.3131(2) . . ?
H125 H126 2.36943(15) . . ?
H0a H0b 1.55135(17) . . ?
H0a H222 2.34139(16) . . ?
H0a H316 2.3007(3) . . ?
H212 H213 2.3565(2) . . ?
H213 H214 2.32953(16) . . ?
H214 H215 2.32658(12) . . ?
H215 H216 2.3539(2) . . ?
H222 H223 2.35242(14) . . ?
H223 H224 2.34199(12) . . ?
H224 H225 2.34460(18) . . ?
H225 H226 2.35399(14) . . ?
H312 H313 2.35389(13) . . ?
H3141a H3141b 1.55139(10) . . ?
H3141a H3141c 1.56876(8) . . ?
H3141b H3141c 1.5544(2) . . ?
H3141b H315 2.36089(15) . . ?
H315 H316 2.32675(13) . . ?
H322 H323 2.34717(17) . . ?
H3241a H3241b 1.55121(11) . . ?
H3241a H3241c 1.55425(8) . . ?
H3241b H3241c 1.56797(12) . . ?
H3241c H325 2.39235(17) . . ?
H325 H326 2.37081(18) . . ?
H01a H01b 1.55131(12) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
