#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:45:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178666 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/77/4077776.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_4077776
loop_
_publ_author_name
'Ellis, Dianne D.'
'Franken, Andreas'
'Stone, F. Gordon A.'
_publ_section_title
;
 Synthesis and Reactions of the Triruthenamonocarboncarborane Cluster
 Complex [NHMe3][Ru3(CO)8(η5-7-CB10H11)]†
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2362
_journal_paper_doi               10.1021/om990133x
_journal_volume                  18
_journal_year                    1999
_chemical_formula_moiety         'C45 H43 B10 Cl2 Cu O7 P2 Ru3'
_chemical_formula_structural
'[Ru~3~(\m-H)(CO)~7~(PPh~3~){CB~10~H~10~}(CuPPh~3~)].CH~2~Cl~2~'
_chemical_formula_sum            'C45 H43 B10 Cl2 Cu O7 P2 Ru3'
_chemical_formula_weight         1303.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                102.307(12)
_cell_angle_beta                 106.77(2)
_cell_angle_gamma                100.54(2)
_cell_formula_units_Z            2
_cell_length_a                   12.913(3)
_cell_length_b                   14.336(3)
_cell_length_c                   15.879(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      2.32
_cell_volume                     2654.3(11)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Bruker, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       ω-θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8737
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_obs          0.0508
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0996
_refine_ls_wR_factor_obs         0.0839
_reflns_number_observed          5483
_reflns_number_total             8314
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990133x.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2654.3(8)
_cod_database_code               4077776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru -0.02272(5) 0.26644(4) 0.33471(4) 0.0344(2) Uani 1 d . .
Ru2 Ru 0.13459(5) 0.16475(4) 0.39896(4) 0.0306(2) Uani 1 d . .
H23 H 0.1331(46) 0.1335(39) 0.2851(37) 0.042(18) Uiso 1 d . .
Ru3 Ru 0.03217(5) 0.14622(4) 0.19843(4) 0.0342(2) Uani 1 d . .
C11 C -0.1711(7) 0.2069(6) 0.2518(6) 0.055(2) Uani 1 d . .
O11 O -0.2621(5) 0.1743(4) 0.2032(4) 0.078(2) Uani 1 d . .
C12 C -0.0790(6) 0.2205(5) 0.4216(6) 0.047(2) Uani 1 d . .
O12 O -0.1141(5) 0.1979(4) 0.4737(5) 0.077(2) Uani 1 d . .
C21 C 0.1471(6) 0.2119(5) 0.5238(5) 0.045(2) Uani 1 d . .
O21 O 0.1550(5) 0.2417(4) 0.5975(4) 0.067(2) Uani 1 d . .
C23 C 0.0392(6) 0.0416(6) 0.3861(5) 0.045(2) Uani 1 d . .
O23 O -0.0159(5) -0.0301(4) 0.3842(4) 0.067(2) Uani 1 d . .
C31 C -0.0644(7) 0.1758(6) 0.1000(5) 0.051(2) Uani 1 d . .
O31 O -0.1223(5) 0.1922(4) 0.0379(4) 0.082(2) Uani 1 d . .
C32 C 0.0967(6) 0.0846(5) 0.1172(5) 0.046(2) Uani 1 d . .
O32 O 0.1262(5) 0.0388(4) 0.0650(4) 0.074(2) Uani 1 d . .
C33 C -0.0703(7) 0.0229(6) 0.1880(5) 0.053(2) Uani 1 d . .
O33 O -0.1300(6) -0.0493(4) 0.1788(4) 0.091(2) Uani 1 d . .
P2 P 0.2909(2) 0.10105(13) 0.43488(12) 0.0335(4) Uani 1 d . .
C70 C 0.4134(6) 0.1616(5) 0.4134(5) 0.036(2) Uani 1 d . .
C71 C 0.4856(6) 0.1098(6) 0.3904(5) 0.050(2) Uani 1 d . .
H71 H 0.4690(6) 0.0417(6) 0.3812(5) 0.060 Uiso 1 calc R .
C72 C 0.5822(6) 0.1576(6) 0.3808(5) 0.057(2) Uani 1 d . .
H72 H 0.6301(6) 0.1214(6) 0.3653(5) 0.068 Uiso 1 calc R .
C73 C 0.6087(7) 0.2571(7) 0.3937(6) 0.068(3) Uani 1 d . .
H73 H 0.6738(7) 0.2886(7) 0.3862(6) 0.082 Uiso 1 calc R .
C74 C 0.5393(7) 0.3102(6) 0.4175(6) 0.068(3) Uani 1 d . .
H74 H 0.5573(7) 0.3784(6) 0.4270(6) 0.082 Uiso 1 calc R .
C75 C 0.4414(6) 0.2629(5) 0.4278(5) 0.050(2) Uani 1 d . .
H75 H 0.3944(6) 0.2996(5) 0.4444(5) 0.061 Uiso 1 calc R .
C80 C 0.3458(6) 0.1056(5) 0.5560(5) 0.037(2) Uani 1 d . .
C81 C 0.4539(6) 0.1562(6) 0.6113(5) 0.053(2) Uani 1 d . .
H81 H 0.5042(6) 0.1841(6) 0.5862(5) 0.063 Uiso 1 calc R .
C82 C 0.4878(8) 0.1656(7) 0.7050(6) 0.075(3) Uani 1 d . .
H82 H 0.5608(8) 0.2005(7) 0.7419(6) 0.091 Uiso 1 calc R .
C83 C 0.4161(9) 0.1247(8) 0.7434(6) 0.080(3) Uani 1 d . .
H83 H 0.4396(9) 0.1321(8) 0.8062(6) 0.096 Uiso 1 calc R .
C84 C 0.3099(9) 0.0729(7) 0.6893(6) 0.075(3) Uani 1 d . .
H84 H 0.2612(9) 0.0434(7) 0.7149(6) 0.090 Uiso 1 calc R .
C85 C 0.2741(7) 0.0636(6) 0.5968(6) 0.053(2) Uani 1 d . .
H85 H 0.2008(7) 0.0288(6) 0.5608(6) 0.063 Uiso 1 calc R .
C90 C 0.2609(5) -0.0283(5) 0.3712(5) 0.035(2) Uani 1 d . .
C91 C 0.2267(6) -0.0534(5) 0.2768(5) 0.053(2) Uani 1 d . .
H91 H 0.2231(6) -0.0037(5) 0.2476(5) 0.064 Uiso 1 calc R .
C92 C 0.1976(7) -0.1504(6) 0.2248(6) 0.067(3) Uani 1 d . .
H92 H 0.1768(7) -0.1659(6) 0.1613(6) 0.081 Uiso 1 calc R .
C93 C 0.1996(8) -0.2237(6) 0.2675(7) 0.074(3) Uani 1 d . .
H93 H 0.1781(8) -0.2895(6) 0.2326(7) 0.089 Uiso 1 calc R .
C94 C 0.2325(8) -0.2015(6) 0.3597(7) 0.071(3) Uani 1 d . .
H94 H 0.2340(8) -0.2518(6) 0.3882(7) 0.085 Uiso 1 calc R .
C95 C 0.2644(6) -0.1029(5) 0.4123(6) 0.051(2) Uani 1 d . .
H95 H 0.2883(6) -0.0879(5) 0.4759(6) 0.062 Uiso 1 calc R .
C1 C 0.0009(6) 0.4341(5) 0.3643(5) 0.041(2) Uani 1 d . .
H1 H -0.0734(6) 0.4514(5) 0.3776(5) 0.049 Uiso 1 calc R .
B2 B 0.0941(7) 0.4013(5) 0.4464(5) 0.039(2) Uani 1 d . .
H2 H 0.0841(7) 0.3954(5) 0.5117(5) 0.046 Uiso 1 calc R .
B3 B 0.1606(7) 0.3278(5) 0.3851(5) 0.033(2) Uani 1 d . .
H3 H 0.2213(43) 0.2748(37) 0.4095(34) 0.026(15) Uiso 1 d . .
B4 B 0.0944(7) 0.3082(6) 0.2644(5) 0.035(2) Uani 1 d . .
B5 B -0.0114(8) 0.3777(6) 0.2548(6) 0.043(2) Uani 1 d . .
H5 H -0.0898(8) 0.3572(6) 0.1962(6) 0.052 Uiso 1 calc R .
B6 B 0.1238(8) 0.5192(6) 0.4262(6) 0.048(2) Uani 1 d . .
H6 H 0.1328(8) 0.5872(6) 0.4785(6) 0.057 Uiso 1 calc R .
B7 B 0.2279(7) 0.4531(5) 0.4399(6) 0.039(2) Uani 1 d . .
H7 H 0.3046(7) 0.4779(5) 0.5005(6) 0.046 Uiso 1 calc R .
B8 B 0.2256(7) 0.3955(6) 0.3268(6) 0.037(2) Uani 1 d . .
H8 H 0.3050(44) 0.3840(36) 0.3209(34) 0.021(15) Uiso 1 d . .
B9 B 0.1196(8) 0.4278(6) 0.2458(6) 0.047(2) Uani 1 d . .
H9 H 0.1261(8) 0.4361(6) 0.1801(6) 0.057 Uiso 1 calc R .
B10 B 0.0592(8) 0.5051(6) 0.3078(6) 0.049(2) Uani 1 d . .
H10 H 0.0268(8) 0.5637(6) 0.2832(6) 0.058 Uiso 1 calc R .
B11 B 0.2046(8) 0.5161(6) 0.3521(6) 0.048(2) Uani 1 d . .
H11 H 0.2673(8) 0.5815(6) 0.3557(6) 0.058 Uiso 1 calc R .
Cu Cu 0.19933(8) 0.27899(7) 0.18725(6) 0.0477(3) Uani 1 d . .
P1 P 0.3265(2) 0.28891(15) 0.11752(13) 0.0453(5) Uani 1 d . .
C40 C 0.2838(7) 0.3199(6) 0.0106(5) 0.058(2) Uani 1 d . .
C41 C 0.1706(9) 0.2960(7) -0.0398(7) 0.086(3) Uani 1 d . .
H41 H 0.1185(9) 0.2689(7) -0.0158(7) 0.103 Uiso 1 calc R .
C42 C 0.1339(10) 0.3115(9) -0.1245(8) 0.113(4) Uani 1 d . .
H42 H 0.0576(10) 0.2956(9) -0.1571(8) 0.135 Uiso 1 calc R .
C43 C 0.2085(13) 0.3496(10) -0.1603(8) 0.118(5) Uani 1 d . .
H43 H 0.1832(13) 0.3591(10) -0.2181(8) 0.142 Uiso 1 calc R .
C44 C 0.3224(11) 0.3751(9) -0.1124(7) 0.108(4) Uani 1 d . .
H44 H 0.3738(11) 0.4022(9) -0.1370(7) 0.129 Uiso 1 calc R .
C45 C 0.3573(9) 0.3593(8) -0.0281(6) 0.091(3) Uani 1 d . .
H45 H 0.4337(9) 0.3759(8) 0.0043(6) 0.109 Uiso 1 calc R .
C50 C 0.4613(7) 0.3783(6) 0.1865(5) 0.051(2) Uani 1 d . .
C51 C 0.4630(8) 0.4696(6) 0.2351(6) 0.073(3) Uani 1 d . .
H51 H 0.3955(8) 0.4858(6) 0.2308(6) 0.088 Uiso 1 calc R .
C52 C 0.5617(11) 0.5384(7) 0.2904(7) 0.087(4) Uani 1 d . .
H52 H 0.5616(11) 0.6006(7) 0.3226(7) 0.104 Uiso 1 calc R .
C53 C 0.6602(11) 0.5125(9) 0.2966(7) 0.099(4) Uani 1 d . .
H53 H 0.7273(11) 0.5571(9) 0.3360(7) 0.119 Uiso 1 calc R .
C54 C 0.6627(8) 0.4237(9) 0.2471(7) 0.092(4) Uani 1 d . .
H54 H 0.7305(8) 0.4087(9) 0.2500(7) 0.111 Uiso 1 calc R .
C55 C 0.5622(8) 0.3561(7) 0.1922(6) 0.067(3) Uani 1 d . .
H55 H 0.5626(8) 0.2946(7) 0.1586(6) 0.081 Uiso 1 calc R .
C60 C 0.3594(6) 0.1708(5) 0.0889(5) 0.045(2) Uani 1 d . .
C61 C 0.3886(7) 0.1252(6) 0.1580(6) 0.059(2) Uani 1 d . .
H61 H 0.3979(7) 0.1579(6) 0.2180(6) 0.071 Uiso 1 calc R .
C62 C 0.4035(8) 0.0329(7) 0.1376(7) 0.074(3) Uani 1 d . .
H62 H 0.4244(8) 0.0031(7) 0.1842(7) 0.088 Uiso 1 calc R .
C63 C 0.3883(8) -0.0174(7) 0.0490(8) 0.079(3) Uani 1 d . .
H63 H 0.3956(8) -0.0817(7) 0.0357(8) 0.095 Uiso 1 calc R .
C64 C 0.3628(8) 0.0271(7) -0.0188(7) 0.082(3) Uani 1 d . .
H64 H 0.3548(8) -0.0060(7) -0.0783(7) 0.098 Uiso 1 calc R .
C65 C 0.3486(7) 0.1211(7) 0.0006(6) 0.061(2) Uani 1 d . .
H65 H 0.3317(7) 0.1516(7) -0.0460(6) 0.074 Uiso 1 calc R .
C100 C -0.2470(34) 0.3912(22) 0.0063(14) 0.288(16) Uani 0.73(2) d P 1
H10A H -0.2282(34) 0.3543(22) 0.0506(14) 0.346 Uiso 0.73(2) calc PR 1
H10B H -0.2559(34) 0.4532(22) 0.0382(14) 0.346 Uiso 0.73(2) calc PR 1
Cl1 Cl -0.1249(21) 0.4198(8) -0.0345(10) 0.331(11) Uani 0.73(2) d P 1
Cl2 Cl -0.3547(13) 0.3355(18) -0.0634(15) 0.459(17) Uani 0.73(2) d P 1
C101 C -0.2470(34) 0.3912(22) 0.0063(14) 0.288(16) Uani 0.27(2) d P 2
H10C H -0.1776(26) 0.3765(16) 0.0364(20) 0.346 Uiso 0.27(2) calc PR 2
H10D H -0.2504(26) 0.4511(16) 0.0464(20) 0.346 Uiso 0.27(2) calc PR 2
Cl1A Cl -0.2379(26) 0.4172(16) -0.0913(20) 0.176(12) Uiso 0.27(2) d P 2
Cl2A Cl -0.3427(22) 0.3079(19) 0.0003(17) 0.160(11) Uiso 0.27(2) d P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C11 Ru1 C12 84.5(3) y
C11 Ru1 B4 112.1(3) y
C12 Ru1 B4 159.8(3) y
C11 Ru1 B3 159.8(3) y
C12 Ru1 B3 114.0(3) y
B4 Ru1 B3 48.1(3) y
C11 Ru1 B5 87.6(3) y
C12 Ru1 B5 148.0(3) y
B4 Ru1 B5 48.4(3) y
B3 Ru1 B5 80.5(3) y
C11 Ru1 B2 145.9(3) y
C12 Ru1 B2 90.4(3) y
B4 Ru1 B2 81.8(3) y
B3 Ru1 B2 47.1(3) y
B5 Ru1 B2 79.1(3) y
C11 Ru1 C1 106.4(3) y
C12 Ru1 C1 109.5(3) y
B4 Ru1 C1 77.6(3) y
B3 Ru1 C1 75.9(3) y
B5 Ru1 C1 44.0(3) y
B2 Ru1 C1 44.2(3) y
C11 Ru1 Ru2 125.4(2) y
C12 Ru1 Ru2 80.1(2) y
B4 Ru1 Ru2 80.9(2) y
B3 Ru1 Ru2 54.9(2) y
B5 Ru1 Ru2 128.5(2) y
B2 Ru1 Ru2 86.5(2) y
C1 Ru1 Ru2 128.1(2) y
C11 Ru1 Ru3 82.8(2) y
C12 Ru1 Ru3 124.5(2) y
B4 Ru1 Ru3 50.9(2) y
B3 Ru1 Ru3 80.0(2) y
B5 Ru1 Ru3 84.9(2) y
B2 Ru1 Ru3 126.3(2) y
C1 Ru1 Ru3 125.9(2) y
Ru2 Ru1 Ru3 64.87(3) y
H3 Ru2 H23 84.7(24) y
H3 Ru2 C23 179.2(17) y
H23 Ru2 C23 94.6(18) y
H3 Ru2 C21 89.1(17) y
H23 Ru2 C21 173.8(18) y
C23 Ru2 C21 91.6(3) y
H3 Ru2 P2 88.9(18) y
H23 Ru2 P2 86.4(18) y
C23 Ru2 P2 90.6(2) y
C21 Ru2 P2 93.4(2) y
H3 Ru2 B3 29.8(18) y
H23 Ru2 B3 84.0(18) y
C23 Ru2 B3 150.6(3) y
C21 Ru2 B3 90.6(3) y
P2 Ru2 B3 118.5(2) y
H3 Ru2 Ru1 79.6(18) y
H23 Ru2 Ru1 84.6(18) y
C23 Ru2 Ru1 100.8(2) y
C21 Ru2 Ru1 94.5(2) y
P2 Ru2 Ru1 165.91(5) y
B3 Ru2 Ru1 49.7(2) y
H3 Ru2 Ru3 88.0(17) y
H23 Ru2 Ru3 27.9(18) y
C23 Ru2 Ru3 91.6(2) y
C21 Ru2 Ru3 152.2(2) y
P2 Ru2 Ru3 114.20(5) y
B3 Ru2 Ru3 73.5(2) y
Ru1 Ru2 Ru3 57.81(2) y
H23 Ru3 C31 171.2(19) y
H23 Ru3 C32 88.6(19) y
C31 Ru3 C32 88.9(3) y
H23 Ru3 C33 92.7(19) y
C31 Ru3 C33 95.8(3) y
C32 Ru3 C33 93.8(3) y
H23 Ru3 B4 87.2(18) y
C31 Ru3 B4 86.8(3) y
C32 Ru3 B4 119.7(3) y
C33 Ru3 B4 146.5(3) y
H23 Ru3 Cu 83.8(19) y
C31 Ru3 Cu 87.5(3) y
C32 Ru3 Cu 69.8(2) y
C33 Ru3 Cu 163.2(2) y
B4 Ru3 Cu 50.0(2) y
H23 Ru3 Ru1 85.7(19) y
C31 Ru3 Ru1 95.2(2) y
C32 Ru3 Ru1 168.6(2) y
C33 Ru3 Ru1 96.4(2) y
B4 Ru3 Ru1 50.1(2) y
Cu Ru3 Ru1 99.67(3) y
H23 Ru3 Ru2 29.6(19) y
C31 Ru3 Ru2 152.6(2) y
C32 Ru3 Ru2 118.1(2) y
C33 Ru3 Ru2 87.7(2) y
B4 Ru3 Ru2 75.8(2) y
Cu Ru3 Ru2 96.90(3) y
Ru1 Ru3 Ru2 57.32(2) y
O11 C11 Ru1 177.2(7) y
O12 C12 Ru1 176.3(7) y
O21 C21 Ru2 178.6(7) y
O23 C23 Ru2 175.7(7) y
O31 C31 Ru3 177.9(7) y
O32 C32 Ru3 172.7(7) y
O33 C33 Ru3 177.7(7) y
C70 P2 C90 104.0(3) ?
C70 P2 C80 103.3(3) ?
C90 P2 C80 105.6(3) ?
C70 P2 Ru2 116.8(2) ?
C90 P2 Ru2 112.6(2) ?
C80 P2 Ru2 113.3(2) ?
C71 C70 C75 118.2(7) ?
C71 C70 P2 121.2(5) ?
C75 C70 P2 120.4(6) ?
C72 C71 C70 120.7(7) ?
C73 C72 C71 121.0(8) ?
C74 C73 C72 119.5(8) ?
C73 C74 C75 120.2(8) ?
C70 C75 C74 120.5(7) ?
C81 C80 C85 117.8(7) ?
C81 C80 P2 122.5(6) ?
C85 C80 P2 119.5(6) ?
C80 C81 C82 120.0(8) ?
C83 C82 C81 121.2(9) ?
C84 C83 C82 119.4(9) ?
C83 C84 C85 120.4(9) ?
C84 C85 C80 121.2(8) ?
C95 C90 C91 118.0(7) ?
C95 C90 P2 123.1(6) ?
C91 C90 P2 118.9(5) ?
C92 C91 C90 121.5(7) ?
C93 C92 C91 119.3(8) ?
C94 C93 C92 120.6(8) ?
C93 C94 C95 119.9(8) ?
C90 C95 C94 120.7(8) ?
B6 C1 B5 115.0(6) ?
B6 C1 B10 63.0(5) ?
B5 C1 B10 63.0(5) ?
B6 C1 B2 63.2(5) ?
B5 C1 B2 114.3(5) ?
B10 C1 B2 115.3(6) ?
B6 C1 Ru1 124.4(5) ?
B5 C1 Ru1 66.6(3) ?
B10 C1 Ru1 124.3(5) ?
B2 C1 Ru1 66.7(3) ?
C1 B2 B3 104.7(5) ?
C1 B2 B6 57.8(4) ?
B3 B2 B6 105.8(6) ?
C1 B2 B7 104.1(6) ?
B3 B2 B7 58.6(4) ?
B6 B2 B7 59.4(5) ?
C1 B2 Ru1 69.1(4) ?
B3 B2 Ru1 65.0(3) ?
B6 B2 Ru1 121.7(5) ?
B7 B2 Ru1 119.1(5) ?
B8 B3 B7 62.0(5) ?
B8 B3 B2 110.1(6) ?
B7 B3 B2 61.0(4) ?
B8 B3 B4 60.1(4) ?
B7 B3 B4 110.6(6) ?
B2 B3 B4 109.2(5) ?
B8 B3 Ru1 121.2(5) ?
B7 B3 Ru1 123.8(5) ?
B2 B3 Ru1 67.9(4) ?
B4 B3 Ru1 65.7(4) ?
B8 B3 Ru2 136.4(5) ?
B7 B3 Ru2 146.1(5) ?
B2 B3 Ru2 113.5(5) ?
B4 B3 Ru2 102.7(4) ?
Ru1 B3 Ru2 75.3(2) yes
B8 B4 B9 60.4(5) ?
B8 B4 B3 58.5(4) ?
B9 B4 B3 106.0(5) ?
B8 B4 B5 106.5(5) ?
B9 B4 B5 58.7(5) ?
B3 B4 B5 105.4(5) ?
B8 B4 Cu 74.4(4) ?
B9 B4 Cu 84.9(4) ?
B3 B4 Cu 113.5(5) ?
B5 B4 Cu 132.7(5) ?
B8 B4 Ru1 120.2(5) ?
B9 B4 Ru1 120.9(5) ?
B3 B4 Ru1 66.2(4) ?
B5 B4 Ru1 67.3(4) ?
Cu B4 Ru1 153.8(4) ?
B8 B4 Ru3 137.2(5) ?
B9 B4 Ru3 145.6(5) ?
B3 B4 Ru3 107.9(4) ?
B5 B4 Ru3 116.3(5) ?
Cu B4 Ru3 76.3(3) ?
Ru1 B4 Ru3 79.0(3) yes
C1 B5 B9 104.5(6) ?
C1 B5 B10 58.6(4) ?
B9 B5 B10 59.5(5) ?
C1 B5 B4 105.8(6) ?
B9 B5 B4 59.7(5) ?
B10 B5 B4 107.7(6) ?
C1 B5 Ru1 69.4(4) ?
B9 B5 Ru1 119.0(5) ?
B10 B5 Ru1 122.8(5) ?
B4 B5 Ru1 64.3(3) ?
C1 B6 B7 106.0(5) ?
C1 B6 B10 58.9(5) ?
B7 B6 B10 109.0(6) ?
C1 B6 B2 59.1(4) ?
B7 B6 B2 60.6(5) ?
B10 B6 B2 108.6(6) ?
C1 B6 B11 105.0(6) ?
B7 B6 B11 60.9(5) ?
B10 B6 B11 59.6(5) ?
B2 B6 B11 108.9(6) ?
B3 B7 B6 107.6(6) ?
B3 B7 B2 60.4(4) ?
B6 B7 B2 60.0(5) ?
B3 B7 B8 58.8(4) ?
B6 B7 B8 106.9(6) ?
B2 B7 B8 107.1(6) ?
B3 B7 B11 106.5(6) ?
B6 B7 B11 59.8(5) ?
B2 B7 B11 107.6(6) ?
B8 B7 B11 59.2(4) ?
B3 B8 B4 61.4(4) ?
B3 B8 B11 107.8(6) ?
B4 B8 B11 109.1(6) ?
B3 B8 B9 108.0(6) ?
B4 B8 B9 60.2(5) ?
B11 B8 B9 59.8(5) ?
B3 B8 B7 59.2(4) ?
B4 B8 B7 109.4(6) ?
B11 B8 B7 60.5(5) ?
B9 B8 B7 107.9(6) ?
B3 B8 Cu 104.6(4) ?
B4 B8 Cu 59.3(3) ?
B11 B8 Cu 132.4(5) ?
B9 B8 Cu 77.6(4) ?
B7 B8 Cu 163.7(5) ?
B10 B9 B5 60.5(5) ?
B10 B9 B11 59.9(5) ?
B5 B9 B11 108.3(6) ?
B10 B9 B4 110.2(6) ?
B5 B9 B4 61.6(5) ?
B11 B9 B4 108.4(6) ?
B10 B9 B8 107.8(6) ?
B5 B9 B8 108.0(6) ?
B11 B9 B8 59.7(5) ?
B4 B9 B8 59.4(4) ?
C1 B10 B9 104.8(6) ?
C1 B10 B11 105.0(6) ?
B9 B10 B11 60.6(5) ?
C1 B10 B6 58.1(5) ?
B9 B10 B6 108.4(6) ?
B11 B10 B6 60.5(5) ?
C1 B10 B5 58.4(4) ?
B9 B10 B5 60.0(5) ?
B11 B10 B5 108.4(6) ?
B6 B10 B5 107.2(6) ?
B10 B11 B8 108.1(6) ?
B10 B11 B9 59.5(5) ?
B8 B11 B9 60.5(5) ?
B10 B11 B6 59.9(5) ?
B8 B11 B6 107.3(6) ?
B9 B11 B6 107.1(6) ?
B10 B11 B7 107.9(6) ?
B8 B11 B7 60.3(4) ?
B9 B11 B7 108.4(6) ?
B6 B11 B7 59.3(5) ?
B4 Cu H8 72.3(14) ?
B4 Cu P1 165.7(2) y
H8 Cu P1 97.7(14) y
B4 Cu B8 46.2(3) y
H8 Cu B8 27.4(13) ?
P1 Cu B8 121.8(2) y
B4 Cu Ru3 53.7(2) y
H8 Cu Ru3 113.1(13) y
P1 Cu Ru3 140.54(7) y
B8 Cu Ru3 94.9(2) y
C40 P1 C60 105.1(4) ?
C40 P1 C50 105.3(4) ?
C60 P1 C50 105.2(4) ?
C40 P1 Cu 115.0(3) ?
C60 P1 Cu 110.6(3) ?
C50 P1 Cu 114.7(3) ?
C45 C40 C41 117.1(8) ?
C45 C40 P1 123.9(7) ?
C41 C40 P1 118.8(7) ?
C42 C41 C40 121.2(10) ?
C43 C42 C41 119.8(11) ?
C42 C43 C44 121.0(11) ?
C45 C44 C43 118.3(11) ?
C44 C45 C40 122.5(10) ?
C51 C50 C55 118.3(8) ?
C51 C50 P1 119.4(7) ?
C55 C50 P1 122.2(7) ?
C50 C51 C52 121.8(10) ?
C53 C52 C51 118.1(11) ?
C54 C53 C52 122.0(12) ?
C53 C54 C55 118.5(11) ?
C50 C55 C54 121.1(10) ?
C65 C60 C61 118.7(8) ?
C65 C60 P1 123.2(7) ?
C61 C60 P1 117.9(6) ?
C62 C61 C60 119.8(8) ?
C61 C62 C63 121.0(9) ?
C64 C63 C62 119.9(9) ?
C63 C64 C65 119.9(9) ?
C64 C65 C60 120.6(9) ?
Cl2 C100 Cl1 116.9(16) ?
Cl2A C101 Cl1A 119.5(26) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C11 1.897(9) y
Ru1 C12 1.912(8) y
Ru1 B4 2.196(8) y
Ru1 B3 2.206(8) y
Ru1 B5 2.250(8) y
Ru1 B2 2.255(8) y
Ru1 C1 2.294(6) y
Ru1 Ru2 2.7953(10) y
Ru1 Ru3 2.8102(9) y
Ru2 H3 1.70(5) y
Ru2 H23 1.76(5) y
Ru2 C23 1.892(8) y
Ru2 C21 1.901(8) y
Ru2 P2 2.337(2) y
Ru2 B3 2.366(8) y
Ru2 Ru3 3.0065(10) y
Ru3 C31 1.879(8) y
Ru3 C32 1.882(8) y
Ru3 C33 1.948(9) y
Ru3 B4 2.221(8) y
Ru3 Cu 2.6787(12) y
C11 O11 1.148(8) y
C12 O12 1.128(8) y
C21 O21 1.125(8) y
C23 O23 1.127(8) y
C31 O31 1.150(8) y
C32 O32 1.142(8) y
C33 O33 1.125(8) y
P2 C70 1.819(7) ?
P2 C90 1.822(7) ?
P2 C80 1.829(7) ?
C70 C71 1.375(9) ?
C70 C75 1.382(9) ?
C71 C72 1.374(9) ?
C72 C73 1.361(10) ?
C73 C74 1.360(11) ?
C74 C75 1.393(10) ?
C80 C81 1.378(9) ?
C80 C85 1.395(9) ?
C81 C82 1.392(10) ?
C82 C83 1.363(12) ?
C83 C84 1.358(12) ?
C84 C85 1.376(10) ?
C90 C95 1.368(9) ?
C90 C91 1.380(9) ?
C91 C92 1.377(10) ?
C92 C93 1.367(11) ?
C93 C94 1.349(11) ?
C94 C95 1.397(10) ?
C1 B6 1.689(11) ?
C1 B5 1.702(10) ?
C1 B10 1.704(10) ?
C1 B2 1.713(10) ?
B2 B3 1.782(11) ?
B2 B6 1.782(11) ?
B2 B7 1.793(11) ?
B3 B8 1.743(11) ?
B3 B7 1.751(10) ?
B3 B4 1.795(11) ?
B4 B8 1.773(11) ?
B4 B9 1.788(11) ?
B4 B5 1.823(11) ?
B4 Cu 2.111(8) y
B5 B9 1.770(12) ?
B5 B10 1.779(11) ?
B6 B7 1.772(12) ?
B6 B10 1.773(12) ?
B6 B11 1.783(12) ?
B7 B8 1.799(11) ?
B7 B11 1.802(11) ?
B8 B11 1.779(11) ?
B8 B9 1.793(12) ?
B8 Cu 2.365(8) y
B9 B10 1.760(12) ?
B9 B11 1.780(12) ?
B10 B11 1.767(13) ?
Cu P1 2.230(2) y
P1 C40 1.804(8) ?
P1 C60 1.817(8) ?
P1 C50 1.832(8) ?
C40 C45 1.374(11) ?
C40 C41 1.385(11) ?
C41 C42 1.372(12) ?
C42 C43 1.344(14) ?
C43 C44 1.383(14) ?
C44 C45 1.366(12) ?
C50 C51 1.363(10) ?
C50 C55 1.380(11) ?
C51 C52 1.376(12) ?
C52 C53 1.371(14) ?
C53 C54 1.357(14) ?
C54 C55 1.382(11) ?
C60 C65 1.384(10) ?
C60 C61 1.389(10) ?
C61 C62 1.357(10) ?
C62 C63 1.375(12) ?
C63 C64 1.355(12) ?
C64 C65 1.375(11) ?
C100 Cl2 1.46(4) ?
C100 Cl1 1.88(3) ?
C101 Cl2A 1.52(4) ?
C101 Cl1A 1.70(4) ?
