#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:20:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179323 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/20/4322089.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_4322089
loop_
_publ_author_name
'Dianne D. Ellis'
'Samantha M. Couchman'
'John C. Jeffery'
'John M. Malget'
'F. Gordon A. Stone'
_publ_contact_author_address
; Department of Chemistry
  Baylor University
  PO Box 97348
  Waco
  TX, 76798-7348
;
_publ_contact_author_email       Gordon_Stone@bearmail.baylor.edu
_publ_contact_author_fax         '(254) 710 2403'
_publ_contact_author_name        'Prof. F. Gordon A. Stone'
_publ_contact_author_phone       '(254) 710 4427'
_publ_section_title
;
 The Reagent [K(18-crown-6)][RuH(PPh3)2(η5-7,8-C2B9H11)] as a Precursor
 to New Ruthenacarborane Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2981
_journal_page_last               2988
_journal_paper_doi               10.1021/ic990057q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C40 H44 B9 Cl2 Cu O P2 Ru'
_chemical_formula_structural
'[RuCu(\m-H)(\h^5^-C~2~B~9~H~11~)(CO)(PPh~3~)~2~].CH~2~Cl~2~'
_chemical_formula_sum            'C40 H44 B9 Cl2 Cu O P2 Ru'
_chemical_formula_weight         935.49
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.996(5)
_cell_length_b                   13.440(3)
_cell_length_c                   19.689(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      4
_cell_volume                     4463(2)
_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 (Siemens, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       'ω-2θ scans'
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4202
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.79253
_exptl_absorpt_correction_T_min  0.64138
_exptl_absorpt_correction_type   'semi-empirical using \y scans'
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_goodness_of_fit_obs   1.284
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.287
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_obs          0.0622
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+3.0841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1354
_refine_ls_wR_factor_obs         0.1203
_reflns_number_observed          2680
_reflns_number_total             4039
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990057q_1.cif
_cod_data_source_block           7b
_cod_depositor_comments
;
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^)+(0.0494P)^2^+3.0841P] 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^)+(0.0494P)^2^+3.0841P] 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        4463.1(21)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4322089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ru Ru 0.21176(5) 0.16237(7) 0.01518(5) 0.0371(3) Uani 1 d D .
H001 H 0.2111(32) 0.1746(48) -0.0636(25) 0.030 Uiso 1 d D .
Cu Cu 0.29874(8) 0.10363(10) -0.05584(8) 0.0480(5) Uani 1 d D .
P1 P 0.3675(2) 0.1397(2) -0.1241(2) 0.0416(9) Uani 1 d . .
P2 P 0.1273(2) 0.2989(2) -0.0093(2) 0.0388(8) Uani 1 d . .
C3 C 0.2930(7) 0.2499(8) 0.0599(7) 0.052(3) Uani 1 d . .
O3 O 0.3452(5) 0.3017(7) 0.0925(5) 0.085(3) Uani 1 d . .
C1 C 0.1719(6) 0.0782(8) 0.0948(5) 0.039(3) Uani 1 d . .
H1 H 0.1558(6) 0.1366(8) 0.1262(5) 0.047 Uiso 1 calc R .
C2 C 0.1166(6) 0.0537(8) 0.0126(6) 0.043(3) Uani 1 d . .
H2 H 0.0623(6) 0.0967(8) -0.0146(6) 0.052 Uiso 1 calc R .
B3 B 0.1649(8) 0.0118(10) -0.0391(7) 0.052(4) Uani 1 d . .
H3 H 0.1459(8) 0.0208(10) -0.0982(7) 0.062 Uiso 1 calc R .
B4 B 0.2686(8) 0.0095(9) 0.0221(8) 0.043(4) Uani 1 d . .
H4 H 0.3204(54) 0.0019(64) 0.0055(48) 0.051 Uiso 1 d . .
B5 B 0.2690(8) 0.0560(10) 0.1071(7) 0.052(4) Uani 1 d . .
H5 H 0.3200(8) 0.0952(10) 0.1456(7) 0.062 Uiso 1 calc R .
B6 B 0.2137(8) -0.0260(11) 0.1399(8) 0.061(5) Uani 1 d . .
H6 H 0.2288(8) -0.0367(11) 0.1986(8) 0.074 Uiso 1 calc R .
B7 B 0.1144(8) -0.0254(9) 0.0806(7) 0.047(4) Uani 1 d . .
H7 H 0.0641(8) -0.0352(9) 0.0995(7) 0.056 Uiso 1 calc R .
B8 B 0.1119(9) -0.0703(10) -0.0028(8) 0.061(4) Uani 1 d . .
H8 H 0.0596(9) -0.1108(10) -0.0383(8) 0.073 Uiso 1 calc R .
B9 B 0.2094(8) -0.1007(9) 0.0038(7) 0.050(4) Uani 1 d . .
H9 H 0.2219(8) -0.1617(9) -0.0279(7) 0.060 Uiso 1 calc R .
B10 B 0.2730(8) -0.0744(10) 0.0938(7) 0.051(4) Uani 1 d . .
H10 H 0.3266(8) -0.1184(10) 0.1215(7) 0.061 Uiso 1 calc R .
B11 B 0.1775(9) -0.1236(12) 0.0775(8) 0.068(5) Uani 1 d . .
H11 H 0.1693(9) -0.1995(12) 0.0945(8) 0.082 Uiso 1 calc R .
C11 C 0.4152(6) 0.0367(8) -0.1517(7) 0.038(3) Uani 1 d . .
C12 C 0.4217(7) 0.0263(10) -0.2177(7) 0.061(4) Uani 1 d . .
H12 H 0.3977(7) 0.0729(10) -0.2536(7) 0.073 Uiso 1 calc R .
C13 C 0.4623(8) -0.0502(12) -0.2328(7) 0.070(4) Uani 1 d . .
H13 H 0.4659(8) -0.0548(12) -0.2787(7) 0.084 Uiso 1 calc R .
C14 C 0.4977(7) -0.1197(10) -0.1827(8) 0.061(4) Uani 1 d . .
H14 H 0.5264(7) -0.1712(10) -0.1933(8) 0.073 Uiso 1 calc R .
C15 C 0.4904(6) -0.1132(9) -0.1145(7) 0.057(3) Uani 1 d . .
H15 H 0.5134(6) -0.1610(9) -0.0793(7) 0.068 Uiso 1 calc R .
C16 C 0.4491(7) -0.0355(9) -0.1001(6) 0.047(3) Uani 1 d . .
H16 H 0.4437(7) -0.0312(9) -0.0549(6) 0.056 Uiso 1 calc R .
C21 C 0.3155(8) 0.2069(10) -0.2049(7) 0.064(4) Uani 1 d . .
C22 C 0.2335(9) 0.1944(11) -0.2382(8) 0.090(5) Uani 1 d . .
H22 H 0.2065(9) 0.1501(11) -0.2189(8) 0.108 Uiso 1 calc R .
C23 C 0.1929(11) 0.2482(18) -0.2999(11) 0.141(9) Uani 1 d . .
H23 H 0.1383(11) 0.2405(18) -0.3215(11) 0.169 Uiso 1 calc R .
C24 C 0.2305(15) 0.3101(16) -0.3284(11) 0.127(9) Uani 1 d . .
H24 H 0.2018(15) 0.3434(16) -0.3709(11) 0.152 Uiso 1 calc R .
C25 C 0.3088(13) 0.3270(12) -0.2984(9) 0.113(6) Uani 1 d . .
H25 H 0.3341(13) 0.3736(12) -0.3177(9) 0.135 Uiso 1 calc R .
C26 C 0.3506(9) 0.2714(11) -0.2368(8) 0.093(5) Uani 1 d . .
H26 H 0.4053(9) 0.2794(11) -0.2168(8) 0.111 Uiso 1 calc R .
C31 C 0.4475(7) 0.2210(9) -0.0763(6) 0.046(3) Uani 1 d . .
C32 C 0.4308(7) 0.3018(10) -0.0401(7) 0.058(4) Uani 1 d . .
H32 H 0.3784(7) 0.3131(10) -0.0441(7) 0.070 Uiso 1 calc R .
C33 C 0.4876(9) 0.3652(9) 0.0011(8) 0.073(4) Uani 1 d . .
H33 H 0.4738(9) 0.4184(9) 0.0245(8) 0.088 Uiso 1 calc R .
C34 C 0.5652(8) 0.3507(11) 0.0080(8) 0.086(5) Uani 1 d . .
H34 H 0.6042(8) 0.3941(11) 0.0358(8) 0.103 Uiso 1 calc R .
C35 C 0.5850(8) 0.2705(11) -0.0267(8) 0.088(5) Uani 1 d . .
H35 H 0.6375(8) 0.2607(11) -0.0227(8) 0.106 Uiso 1 calc R .
C36 C 0.5266(7) 0.2045(9) -0.0677(7) 0.056(3) Uani 1 d . .
H36 H 0.5406(7) 0.1495(9) -0.0892(7) 0.068 Uiso 1 calc R .
C41 C 0.0342(6) 0.2946(9) -0.0880(6) 0.037(3) Uani 1 d . .
C42 C 0.0171(7) 0.2138(8) -0.1326(6) 0.044(3) Uani 1 d . .
H42 H 0.0526(7) 0.1610(8) -0.1237(6) 0.053 Uiso 1 calc R .
C43 C -0.0529(9) 0.2106(10) -0.1908(7) 0.068(4) Uani 1 d . .
H43 H -0.0646(9) 0.1551(10) -0.2209(7) 0.082 Uiso 1 calc R .
C44 C -0.1050(8) 0.2878(13) -0.2046(7) 0.070(4) Uani 1 d . .
H44 H -0.1523(8) 0.2846(13) -0.2439(7) 0.084 Uiso 1 calc R .
C45 C -0.0879(8) 0.3707(11) -0.1607(8) 0.064(4) Uani 1 d . .
H45 H -0.1229(8) 0.4242(11) -0.1707(8) 0.077 Uiso 1 calc R .
C46 C -0.0183(7) 0.3736(9) -0.1016(7) 0.056(4) Uani 1 d . .
H46 H -0.0067(7) 0.4286(9) -0.0709(7) 0.067 Uiso 1 calc R .
C51 C 0.1690(6) 0.4157(8) -0.0253(6) 0.040(3) Uani 1 d . .
C52 C 0.1643(7) 0.5019(10) 0.0089(8) 0.066(4) Uani 1 d . .
H52 H 0.1424(7) 0.5009(10) 0.0453(8) 0.080 Uiso 1 calc R .
C53 C 0.1916(8) 0.5924(10) -0.0090(8) 0.077(4) Uani 1 d . .
H53 H 0.1881(8) 0.6507(10) 0.0152(8) 0.092 Uiso 1 calc R .
C54 C 0.2230(8) 0.5934(11) -0.0621(9) 0.071(4) Uani 1 d . .
H54 H 0.2423(8) 0.6530(11) -0.0736(9) 0.085 Uiso 1 calc R .
C55 C 0.2273(7) 0.5096(11) -0.0991(7) 0.072(4) Uani 1 d . .
H55 H 0.2485(7) 0.5120(11) -0.1360(7) 0.086 Uiso 1 calc R .
C56 C 0.1993(7) 0.4193(9) -0.0812(7) 0.056(3) Uani 1 d . .
H56 H 0.2010(7) 0.3618(9) -0.1069(7) 0.067 Uiso 1 calc R .
C61 C 0.0967(7) 0.3196(7) 0.0677(6) 0.038(3) Uani 1 d . .
C62 C 0.0193(7) 0.3072(8) 0.0659(7) 0.053(3) Uani 1 d . .
H62 H -0.0211(7) 0.2959(8) 0.0218(7) 0.064 Uiso 1 calc R .
C63 C 0.0017(8) 0.3114(10) 0.1280(8) 0.074(4) Uani 1 d . .
H63 H -0.0500(8) 0.2986(10) 0.1252(8) 0.089 Uiso 1 calc R .
C64 C 0.0562(9) 0.3333(10) 0.1928(8) 0.076(4) Uani 1 d . .
H64 H 0.0425(9) 0.3388(10) 0.2340(8) 0.091 Uiso 1 calc R .
C65 C 0.1532(7) 0.3403(8) 0.1341(7) 0.055(3) Uani 1 d . .
H65 H 0.2056(7) 0.3496(8) 0.1376(7) 0.067 Uiso 1 calc R .
C66 C 0.1333(8) 0.3475(10) 0.1957(7) 0.067(4) Uani 1 d . .
H66 H 0.1725(8) 0.3622(10) 0.2399(7) 0.081 Uiso 1 calc R .
Cl1 Cl 0.1590(10) 0.0777(15) 0.3188(8) 0.533(13) Uani 1 d D .
C70 C 0.0604(19) 0.0693(21) 0.2570(14) 0.372(38) Uani 0.50 d PD 1
H70A H 0.0363(19) 0.1338(21) 0.2411(14) 0.447 Uiso 0.50 calc PR 1
H70B H 0.0554(19) 0.0273(21) 0.2156(14) 0.447 Uiso 0.50 calc PR 1
Cl2 Cl 0.0257(18) 0.0120(27) 0.3207(15) 0.313(16) Uani 0.50 d PD 1
C70A C 0.0604(19) 0.0693(21) 0.2570(14) 0.372(38) Uani 0.50 d PD 2
H70C H 0.0433(18) 0.1358(35) 0.2391(23) 0.447 Uiso 0.50 calc PR 2
H70D H 0.0612(18) 0.0300(35) 0.2159(23) 0.447 Uiso 0.50 calc PR 2
Cl2A Cl -0.0104(18) 0.0198(35) 0.2870(23) 0.642(54) Uani 0.50 d PD 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H001 Ru C3 97.9(26) . . y
H001 Ru C2 107.9(26) . . ?
C3 Ru C2 154.2(5) . . y
H001 Ru C1 148.9(26) . . ?
C3 Ru C1 112.4(5) . . y
C2 Ru C1 42.1(3) . . ?
H001 Ru B5 135.3(18) . . ?
C3 Ru B5 87.6(5) . . y
C2 Ru B5 74.7(4) . . ?
C1 Ru B5 44.5(4) . . ?
H001 Ru B4 90.1(20) . . y
C3 Ru B4 106.4(5) . . y
C2 Ru B4 74.8(4) . . ?
C1 Ru B4 75.5(4) . . ?
B5 Ru B4 46.4(5) . . ?
H001 Ru B3 75.9(26) . . ?
C3 Ru B3 151.9(5) . . y
C2 Ru B3 42.6(4) . . ?
C1 Ru B3 74.1(4) . . ?
B5 Ru B3 78.8(5) . . ?
B4 Ru B3 47.2(5) . . ?
H001 Ru P2 86.1(17) . . y
C3 Ru P2 87.0(3) . . y
C2 Ru P2 94.1(3) . . y
C1 Ru P2 101.4(3) . . y
B5 Ru P2 138.6(3) . . y
B4 Ru P2 166.5(4) . . y
B3 Ru P2 119.3(3) . . y
H001 Ru Cu 44.1(16) . . ?
C3 Ru Cu 85.6(4) . . y
C2 Ru Cu 113.3(3) . . y
C1 Ru Cu 129.1(3) . . y
B5 Ru Cu 92.8(3) . . y
B4 Ru Cu 53.6(3) . . y
B3 Ru Cu 70.8(3) . . y
P2 Ru Cu 127.61(9) . . y
H001 Cu P1 120.0(16) . . y
H001 Cu B4 86.7(17) . . y
P1 Cu B4 153.1(3) . . y
H001 Cu Ru 36.9(14) . . ?
P1 Cu Ru 148.94(11) . . y
B4 Cu Ru 56.6(3) . . y
C21 P1 C31 103.6(6) . . ?
C21 P1 C11 106.0(6) . . ?
C31 P1 C11 104.3(5) . . ?
C21 P1 Cu 115.4(5) . . ?
C31 P1 Cu 109.7(4) . . ?
C11 P1 Cu 116.5(4) . . ?
C61 P2 C51 106.1(5) . . ?
C61 P2 C41 104.8(5) . . ?
C51 P2 C41 101.0(5) . . ?
C61 P2 Ru 108.4(3) . . ?
C51 P2 Ru 116.1(4) . . ?
C41 P2 Ru 119.1(4) . . ?
O3 C3 Ru 175.3(11) . . y
C2 C1 B6 111.4(9) . . ?
C2 C1 B7 62.6(7) . . ?
B6 C1 B7 62.7(8) . . ?
C2 C1 B5 110.5(8) . . ?
B6 C1 B5 62.2(7) . . ?
B7 C1 B5 114.5(9) . . ?
C2 C1 Ru 68.7(5) . . ?
B6 C1 Ru 126.4(7) . . ?
B7 C1 Ru 128.5(7) . . ?
B5 C1 Ru 68.0(6) . . ?
C1 C2 B3 114.6(9) . . ?
C1 C2 B8 110.9(9) . . ?
B3 C2 B8 63.7(8) . . ?
C1 C2 B7 61.2(7) . . ?
B3 C2 B7 115.4(9) . . ?
B8 C2 B7 61.2(7) . . ?
C1 C2 Ru 69.1(5) . . ?
B3 C2 Ru 70.9(6) . . ?
B8 C2 Ru 129.6(8) . . ?
B7 C2 Ru 127.6(7) . . ?
C2 B3 B8 59.2(7) . . ?
C2 B3 B9 104.1(9) . . ?
B8 B3 B9 59.6(7) . . ?
C2 B3 B4 103.5(9) . . ?
B8 B3 B4 107.1(10) . . ?
B9 B3 B4 59.2(7) . . ?
C2 B3 Ru 66.5(6) . . ?
B8 B3 Ru 121.6(9) . . ?
B9 B3 Ru 119.6(8) . . ?
B4 B3 Ru 65.6(6) . . ?
B5 B4 B9 106.6(9) . . ?
B5 B4 B10 59.7(7) . . ?
B9 B4 B10 59.7(7) . . ?
B5 B4 B3 106.3(9) . . ?
B9 B4 B3 58.8(7) . . ?
B10 B4 B3 106.5(9) . . ?
B5 B4 Cu 122.2(8) . . ?
B9 B4 Cu 127.7(9) . . ?
B10 B4 Cu 164.0(9) . . ?
B3 B4 Cu 88.5(7) . . ?
B5 B4 Ru 66.1(6) . . ?
B9 B4 Ru 120.8(8) . . ?
B10 B4 Ru 120.8(8) . . ?
B3 B4 Ru 67.2(6) . . ?
Cu B4 Ru 69.8(4) . . ?
C1 B5 B6 58.5(7) . . ?
C1 B5 B10 104.1(9) . . ?
B6 B5 B10 59.4(7) . . ?
C1 B5 B4 105.0(9) . . ?
B6 B5 B4 108.0(10) . . ?
B10 B5 B4 60.3(7) . . ?
C1 B5 Ru 67.4(6) . . ?
B6 B5 Ru 122.4(8) . . ?
B10 B5 Ru 122.5(8) . . ?
B4 B5 Ru 67.5(6) . . ?
C1 B6 B10 106.1(9) . . ?
C1 B6 B5 59.4(7) . . ?
B10 B6 B5 61.0(7) . . ?
C1 B6 B11 105.2(10) . . ?
B10 B6 B11 60.4(8) . . ?
B5 B6 B11 109.4(10) . . ?
C1 B6 B7 58.9(7) . . ?
B10 B6 B7 108.6(10) . . ?
B5 B6 B7 109.1(10) . . ?
B11 B6 B7 59.8(8) . . ?
C1 B7 C2 56.3(6) . . ?
C1 B7 B8 104.8(9) . . ?
C2 B7 B8 58.6(7) . . ?
C1 B7 B11 105.0(9) . . ?
C2 B7 B11 104.3(9) . . ?
B8 B7 B11 60.7(8) . . ?
C1 B7 B6 58.4(7) . . ?
C2 B7 B6 103.1(9) . . ?
B8 B7 B6 108.2(10) . . ?
B11 B7 B6 60.0(8) . . ?
C2 B8 B7 60.2(7) . . ?
C2 B8 B9 103.2(10) . . ?
B7 B8 B9 108.3(11) . . ?
C2 B8 B11 105.2(10) . . ?
B7 B8 B11 60.2(8) . . ?
B9 B8 B11 60.1(8) . . ?
C2 B8 B3 57.1(7) . . ?
B7 B8 B3 109.0(10) . . ?
B9 B8 B3 60.6(8) . . ?
B11 B8 B3 109.3(10) . . ?
B8 B9 B11 60.0(8) . . ?
B8 B9 B10 107.8(10) . . ?
B11 B9 B10 59.7(8) . . ?
B8 B9 B3 59.7(8) . . ?
B11 B9 B3 108.4(10) . . ?
B10 B9 B3 109.3(9) . . ?
B8 B9 B4 109.4(9) . . ?
B11 B9 B4 108.7(10) . . ?
B10 B9 B4 60.2(7) . . ?
B3 B9 B4 62.0(7) . . ?
B6 B10 B11 60.1(8) . . ?
B6 B10 B5 59.6(8) . . ?
B11 B10 B5 108.0(10) . . ?
B6 B10 B9 107.1(10) . . ?
B11 B10 B9 59.8(8) . . ?
B5 B10 B9 107.3(9) . . ?
B6 B10 B4 108.0(10) . . ?
B11 B10 B4 108.7(10) . . ?
B5 B10 B4 60.1(7) . . ?
B9 B10 B4 60.1(7) . . ?
B7 B11 B6 60.1(8) . . ?
B7 B11 B8 59.1(8) . . ?
B6 B11 B8 107.1(10) . . ?
B7 B11 B10 108.2(11) . . ?
B6 B11 B10 59.5(8) . . ?
B8 B11 B10 108.5(10) . . ?
B7 B11 B9 107.3(10) . . ?
B6 B11 B9 107.3(11) . . ?
B8 B11 B9 59.9(8) . . ?
B10 B11 B9 60.6(8) . . ?
C12 C11 C16 117.9(11) . . ?
C12 C11 P1 125.3(10) . . ?
C16 C11 P1 116.8(10) . . ?
C11 C12 C13 121.7(12) . . ?
C14 C13 C12 121.2(12) . . ?
C13 C14 C15 118.8(12) . . ?
C16 C15 C14 119.1(11) . . ?
C15 C16 C11 121.1(11) . . ?
C26 C21 C22 116.6(13) . . ?
C26 C21 P1 123.7(11) . . ?
C22 C21 P1 119.7(12) . . ?
C23 C22 C21 119.7(15) . . ?
C24 C23 C22 120.9(19) . . ?
C23 C24 C25 122.3(21) . . ?
C24 C25 C26 117.2(19) . . ?
C21 C26 C25 123.2(16) . . ?
C32 C31 C36 117.3(11) . . ?
C32 C31 P1 118.0(10) . . ?
C36 C31 P1 124.5(10) . . ?
C33 C32 C31 122.9(11) . . ?
C32 C33 C34 120.0(13) . . ?
C33 C34 C35 119.3(13) . . ?
C34 C35 C36 120.4(13) . . ?
C31 C36 C35 120.1(11) . . ?
C42 C41 C46 120.2(10) . . ?
C42 C41 P2 120.1(10) . . ?
C46 C41 P2 119.8(9) . . ?
C41 C42 C43 119.8(11) . . ?
C44 C43 C42 120.7(12) . . ?
C43 C44 C45 120.2(13) . . ?
C44 C45 C46 119.3(12) . . ?
C45 C46 C41 119.9(12) . . ?
C52 C51 C56 118.3(11) . . ?
C52 C51 P2 123.4(10) . . ?
C56 C51 P2 117.9(9) . . ?
C51 C52 C53 121.8(13) . . ?
C54 C53 C52 118.8(13) . . ?
C53 C54 C55 121.6(13) . . ?
C54 C55 C56 119.3(13) . . ?
C51 C56 C55 120.2(12) . . ?
C65 C61 C62 116.8(10) . . ?
C65 C61 P2 119.2(9) . . ?
C62 C61 P2 123.7(9) . . ?
C63 C62 C61 120.9(11) . . ?
C64 C63 C62 122.7(12) . . ?
C63 C64 C66 117.4(12) . . ?
C61 C65 C66 121.1(11) . . ?
C64 C66 C65 121.1(12) . . ?
Cl2 C70 Cl1 93.3(19) . . ?
Cl2A C70A Cl1 118.3(22) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru H001 1.56(4) . y
Ru C3 1.843(13) . y
Ru C2 2.239(10) . y
Ru C1 2.245(10) . y
Ru B5 2.254(14) . y
Ru B4 2.278(12) . y
Ru B3 2.307(14) . y
Ru P2 2.323(3) . y
Ru Cu 2.560(2) . y
Cu P1 2.176(3) . y
Cu B4 2.198(13) . y
Cu H001 1.80(4) . y
P1 C21 1.784(13) . ?
P1 C31 1.791(12) . ?
P1 C11 1.808(10) . ?
P2 C61 1.807(11) . ?
P2 C51 1.814(11) . ?
P2 C41 1.844(11) . ?
C3 O3 1.167(12) . ?
C1 C2 1.611(13) . ?
C1 B6 1.69(2) . ?
C1 B7 1.70(2) . ?
C1 B5 1.70(2) . ?
C2 B3 1.65(2) . ?
C2 B8 1.69(2) . ?
C2 B7 1.72(2) . ?
B3 B8 1.76(2) . ?
B3 B9 1.78(2) . ?
B3 B4 1.84(2) . ?
B4 B5 1.78(2) . ?
B4 B9 1.79(2) . ?
B4 B10 1.79(2) . ?
B5 B6 1.75(2) . ?
B5 B10 1.78(2) . ?
B6 B10 1.75(2) . ?
B6 B11 1.76(2) . ?
B6 B7 1.76(2) . ?
B7 B8 1.74(2) . ?
B7 B11 1.75(2) . ?
B8 B9 1.76(2) . ?
B8 B11 1.76(2) . ?
B9 B11 1.76(2) . ?
B9 B10 1.78(2) . ?
B10 B11 1.76(2) . ?
C11 C12 1.352(14) . ?
C11 C16 1.384(14) . ?
C12 C13 1.35(2) . ?
C13 C14 1.35(2) . ?
C14 C15 1.396(14) . ?
C15 C16 1.366(14) . ?
C21 C26 1.35(2) . ?
C21 C22 1.40(2) . ?
C22 C23 1.38(2) . ?
C23 C24 1.32(2) . ?
C24 C25 1.34(2) . ?
C25 C26 1.40(2) . ?
C31 C32 1.388(14) . ?
C31 C36 1.391(14) . ?
C32 C33 1.361(15) . ?
C33 C34 1.37(2) . ?
C34 C35 1.39(2) . ?
C35 C36 1.40(2) . ?
C41 C42 1.362(13) . ?
C41 C46 1.384(13) . ?
C42 C43 1.376(14) . ?
C43 C44 1.36(2) . ?
C44 C45 1.38(2) . ?
C45 C46 1.382(15) . ?
C51 C52 1.358(14) . ?
C51 C56 1.389(14) . ?
C52 C53 1.40(2) . ?
C53 C54 1.35(2) . ?
C54 C55 1.36(2) . ?
C55 C56 1.406(15) . ?
C61 C65 1.375(14) . ?
C61 C62 1.392(14) . ?
C62 C63 1.366(15) . ?
C63 C64 1.34(2) . ?
C64 C66 1.38(2) . ?
C65 C66 1.383(14) . ?
Cl1 C70A 1.77(3) . ?
Cl1 C70 1.77(3) . ?
C70 Cl2 1.76(2) . ?
C70A Cl2A 1.72(3) . ?
