#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:20:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179323 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/20/4322093.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_4322093
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         'C58 H61 Au B9 Cl4 P3 Ru'
_chemical_formula_structural
'[AuRu(\m-H)(\h^5^-C~2~B~9~H~11~)(PPh~3~)~3~].2CH~2~Cl~2~'
_chemical_formula_sum            'C58 H61 Au B9 Cl4 P3 Ru'
_chemical_formula_weight         1388.10
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 93.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.130(4)
_cell_length_b                   18.033(2)
_cell_length_c                   18.347(3)
_cell_measurement_reflns_used    111
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3
_cell_volume                     5988.9(18)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995)'
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measurement_device       'Siemens SMART CCD Area Detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31225
_diffrn_reflns_theta_full        49.62
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.92797
_exptl_absorpt_correction_T_min  0.59132
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.893
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.184
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.184
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+6.0086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0992
_refine_ls_wR_factor_obs         0.0884
_reflns_number_observed          7410
_reflns_number_total             10541
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990057q_5.cif
_cod_data_source_block           8a
_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^)+(0.0354P)^2^+6.0086P] 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^)+(0.0354P)^2^+6.0086P] 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        5988.6(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4322093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Au Au 0.164358(13) 0.618431(14) 0.256694(14) 0.02693(8) Uani 1 d . .
H001 H 0.2382(30) 0.6174(29) 0.2439(30) 0.030 Uiso 1 d . .
Ru Ru 0.30345(2) 0.61532(3) 0.32050(2) 0.02011(12) Uani 1 d . .
P1 P 0.04335(9) 0.60533(10) 0.22468(9) 0.0303(4) Uani 1 d . .
P2 P 0.39561(9) 0.62845(9) 0.23761(8) 0.0216(4) Uani 1 d . .
P3 P 0.29812(9) 0.74131(9) 0.35525(9) 0.0226(4) Uani 1 d . .
C1 C 0.2973(3) 0.5862(3) 0.4392(3) 0.0249(15) Uani 1 d . .
H1 H 0.2961(3) 0.6422(3) 0.4656(3) 0.030 Uiso 1 calc R .
C2 C 0.3721(3) 0.5547(3) 0.4064(3) 0.0234(14) Uani 1 d . .
H2 H 0.4249(3) 0.5869(3) 0.4099(3) 0.028 Uiso 1 calc R .
B3 B 0.3504(4) 0.4995(4) 0.3311(4) 0.027(2) Uani 1 d . .
H3 H 0.3851(4) 0.4910(4) 0.2832(4) 0.033 Uiso 1 calc R .
B4 B 0.2523(4) 0.4972(4) 0.3209(4) 0.028(2) Uani 1 d . .
H4 H 0.2209(4) 0.4867(4) 0.2676(4) 0.034 Uiso 1 calc R .
B5 B 0.2191(4) 0.5574(4) 0.3924(4) 0.031(2) Uani 1 d . .
H5 H 0.1655(4) 0.5883(4) 0.3865(4) 0.037 Uiso 1 calc R .
B6 B 0.2491(4) 0.5180(4) 0.4795(4) 0.032(2) Uani 1 d . .
H6 H 0.2161(4) 0.5256(4) 0.5288(4) 0.039 Uiso 1 calc R .
B7 B 0.3454(4) 0.5177(4) 0.4883(4) 0.029(2) Uani 1 d . .
H7 H 0.3761(4) 0.5251(4) 0.5426(4) 0.034 Uiso 1 calc R .
B8 B 0.3793(4) 0.4613(4) 0.4196(4) 0.028(2) Uani 1 d . .
H8 H 0.4330(4) 0.4312(4) 0.4285(4) 0.033 Uiso 1 calc R .
B9 B 0.3022(4) 0.4234(4) 0.3687(4) 0.033(2) Uani 1 d . .
H9 H 0.3045(4) 0.3664(4) 0.3446(4) 0.040 Uiso 1 calc R .
B10 B 0.2209(4) 0.4595(4) 0.4052(4) 0.033(2) Uani 1 d . .
H10 H 0.1682(4) 0.4270(4) 0.4048(4) 0.039 Uiso 1 calc R .
B11 B 0.2980(5) 0.4352(4) 0.4642(4) 0.036(2) Uani 1 d . .
H11 H 0.2964(5) 0.3865(4) 0.5021(4) 0.043 Uiso 1 calc R .
C71 C 0.2586(3) 0.8195(3) 0.3002(3) 0.0255(15) Uani 1 d . .
C72 C 0.2151(3) 0.8078(4) 0.2360(3) 0.031(2) Uani 1 d . .
H72 H 0.2067(3) 0.7587(4) 0.2185(3) 0.037 Uiso 1 calc R .
C73 C 0.1840(4) 0.8676(4) 0.1975(4) 0.039(2) Uani 1 d . .
H73 H 0.1558(4) 0.8593(4) 0.1531(4) 0.047 Uiso 1 calc R .
C74 C 0.1939(4) 0.9389(4) 0.2233(4) 0.042(2) Uani 1 d . .
H74 H 0.1727(4) 0.9796(4) 0.1967(4) 0.051 Uiso 1 calc R .
C75 C 0.2344(4) 0.9507(4) 0.2875(4) 0.039(2) Uani 1 d . .
H75 H 0.2402(4) 0.9998(4) 0.3058(4) 0.047 Uiso 1 calc R .
C76 C 0.2667(3) 0.8924(3) 0.3258(4) 0.032(2) Uani 1 d . .
H76 H 0.2949(3) 0.9017(3) 0.3701(4) 0.038 Uiso 1 calc R .
C81 C 0.2386(3) 0.7580(3) 0.4331(3) 0.028(2) Uani 1 d . .
C82 C 0.1665(4) 0.7337(4) 0.4255(4) 0.036(2) Uani 1 d . .
H82 H 0.1504(4) 0.7078(4) 0.3825(4) 0.043 Uiso 1 calc R .
C83 C 0.1168(4) 0.7460(4) 0.4789(4) 0.042(2) Uani 1 d . .
H83 H 0.0678(4) 0.7274(4) 0.4732(4) 0.051 Uiso 1 calc R .
C84 C 0.1398(4) 0.7864(4) 0.5412(4) 0.046(2) Uani 1 d . .
H84 H 0.1065(4) 0.7954(4) 0.5784(4) 0.056 Uiso 1 calc R .
C85 C 0.2108(4) 0.8130(4) 0.5485(4) 0.041(2) Uani 1 d . .
H85 H 0.2258(4) 0.8414(4) 0.5904(4) 0.049 Uiso 1 calc R .
C86 C 0.2611(4) 0.7990(3) 0.4958(3) 0.032(2) Uani 1 d . .
H86 H 0.3104(4) 0.8169(3) 0.5019(3) 0.039 Uiso 1 calc R .
C91 C 0.3880(3) 0.7770(3) 0.3889(3) 0.0260(15) Uani 1 d . .
C92 C 0.4226(4) 0.7481(4) 0.4535(3) 0.030(2) Uani 1 d . .
H92 H 0.3961(4) 0.7143(4) 0.4820(3) 0.036 Uiso 1 calc R .
C93 C 0.4936(4) 0.7674(4) 0.4765(4) 0.034(2) Uani 1 d . .
H93 H 0.5150(4) 0.7477(4) 0.5208(4) 0.041 Uiso 1 calc R .
C94 C 0.5337(4) 0.8156(4) 0.4353(4) 0.038(2) Uani 1 d . .
H94 H 0.5828(4) 0.8289(4) 0.4511(4) 0.045 Uiso 1 calc R .
C95 C 0.5021(4) 0.8440(4) 0.3713(4) 0.035(2) Uani 1 d . .
H95 H 0.5297(4) 0.8765(4) 0.3424(4) 0.042 Uiso 1 calc R .
C96 C 0.4301(4) 0.8254(3) 0.3488(3) 0.030(2) Uani 1 d . .
H96 H 0.4089(4) 0.8462(3) 0.3049(3) 0.036 Uiso 1 calc R .
C41 C 0.4879(3) 0.5966(3) 0.2718(3) 0.0244(15) Uani 1 d . .
C42 C 0.5208(3) 0.6329(3) 0.3327(3) 0.028(2) Uani 1 d . .
H42 H 0.4943(3) 0.6706(3) 0.3562(3) 0.034 Uiso 1 calc R .
C43 C 0.5913(3) 0.6147(4) 0.3590(4) 0.037(2) Uani 1 d . .
H43 H 0.6136(3) 0.6405(4) 0.3996(4) 0.044 Uiso 1 calc R .
C44 C 0.6294(4) 0.5587(4) 0.3258(4) 0.041(2) Uani 1 d . .
H44 H 0.6777(4) 0.5454(4) 0.3440(4) 0.050 Uiso 1 calc R .
C45 C 0.5970(4) 0.5223(4) 0.2666(4) 0.040(2) Uani 1 d . .
H45 H 0.6233(4) 0.4839(4) 0.2440(4) 0.048 Uiso 1 calc R .
C46 C 0.5266(4) 0.5406(3) 0.2391(4) 0.031(2) Uani 1 d . .
H46 H 0.5050(4) 0.5149(3) 0.1980(4) 0.038 Uiso 1 calc R .
C51 C 0.3795(4) 0.5765(3) 0.1512(3) 0.0268(15) Uani 1 d . .
C52 C 0.4257(4) 0.5897(3) 0.0933(3) 0.033(2) Uani 1 d . .
H52 H 0.4650(4) 0.6244(3) 0.0988(3) 0.039 Uiso 1 calc R .
C53 C 0.4131(4) 0.5514(4) 0.0278(4) 0.043(2) Uani 1 d . .
H53 H 0.4439(4) 0.5602(4) -0.0115(4) 0.051 Uiso 1 calc R .
C54 C 0.3563(4) 0.5008(4) 0.0196(4) 0.046(2) Uani 1 d . .
H54 H 0.3480(4) 0.4750(4) -0.0253(4) 0.055 Uiso 1 calc R .
C55 C 0.3118(4) 0.4876(4) 0.0757(4) 0.049(2) Uani 1 d . .
H55 H 0.2729(4) 0.4525(4) 0.0699(4) 0.059 Uiso 1 calc R .
C56 C 0.3234(4) 0.5254(4) 0.1411(4) 0.034(2) Uani 1 d . .
H56 H 0.2921(4) 0.5158(4) 0.1798(4) 0.041 Uiso 1 calc R .
C61 C 0.4193(3) 0.7194(3) 0.1997(3) 0.0230(14) Uani 1 d . .
C62 C 0.3632(3) 0.7607(3) 0.1652(3) 0.0253(15) Uani 1 d . .
H62 H 0.3147(3) 0.7407(3) 0.1610(3) 0.030 Uiso 1 calc R .
C63 C 0.3758(4) 0.8299(3) 0.1369(3) 0.030(2) Uani 1 d . .
H63 H 0.3361(4) 0.8573(3) 0.1142(3) 0.036 Uiso 1 calc R .
C64 C 0.4459(4) 0.8593(4) 0.1415(3) 0.033(2) Uani 1 d . .
H64 H 0.4547(4) 0.9073(4) 0.1225(3) 0.039 Uiso 1 calc R .
C65 C 0.5039(4) 0.8188(3) 0.1741(3) 0.031(2) Uani 1 d . .
H65 H 0.5525(4) 0.8385(3) 0.1768(3) 0.037 Uiso 1 calc R .
C66 C 0.4903(4) 0.7499(4) 0.2022(3) 0.030(2) Uani 1 d . .
H66 H 0.5303(4) 0.7222(4) 0.2241(3) 0.036 Uiso 1 calc R .
C11 C 0.0259(4) 0.5268(4) 0.1638(4) 0.041(2) Uani 1 d . .
C12 C 0.0791(5) 0.5051(5) 0.1184(5) 0.065(3) Uani 1 d . .
H12 H 0.1254(5) 0.5300(5) 0.1207(5) 0.078 Uiso 1 calc R .
C13 C 0.0668(6) 0.4476(7) 0.0693(6) 0.101(4) Uani 1 d . .
H13 H 0.1034(6) 0.4350(7) 0.0364(6) 0.121 Uiso 1 calc R .
C14 C 0.0023(6) 0.4093(6) 0.0683(6) 0.103(4) Uani 1 d . .
H14 H -0.0052(6) 0.3678(6) 0.0368(6) 0.124 Uiso 1 calc R .
C15 C -0.0529(5) 0.4310(6) 0.1136(5) 0.083(3) Uani 1 d . .
H15 H -0.0989(5) 0.4057(6) 0.1114(5) 0.100 Uiso 1 calc R .
C16 C -0.0412(4) 0.4890(5) 0.1615(4) 0.059(2) Uani 1 d . .
H16 H -0.0787(4) 0.5032(5) 0.1929(4) 0.071 Uiso 1 calc R .
C21 C -0.0119(4) 0.5882(4) 0.3020(4) 0.035(2) Uani 1 d . .
C22 C 0.0087(4) 0.5290(5) 0.3471(4) 0.050(2) Uani 1 d . .
H22 H 0.0500(4) 0.4994(5) 0.3365(4) 0.060 Uiso 1 calc R .
C23 C -0.0312(5) 0.5129(6) 0.4080(5) 0.067(3) Uani 1 d . .
H23 H -0.0186(5) 0.4711(6) 0.4378(5) 0.080 Uiso 1 calc R .
C24 C -0.0890(6) 0.5582(6) 0.4243(5) 0.070(3) Uani 1 d . .
H24 H -0.1153(6) 0.5484(6) 0.4666(5) 0.084 Uiso 1 calc R .
C25 C -0.1092(5) 0.6170(6) 0.3808(5) 0.076(3) Uani 1 d . .
H25 H -0.1495(5) 0.6478(6) 0.3921(5) 0.091 Uiso 1 calc R .
C26 C -0.0701(4) 0.6306(5) 0.3204(4) 0.055(2) Uani 1 d . .
H26 H -0.0842(4) 0.6715(5) 0.2901(4) 0.066 Uiso 1 calc R .
C31 C 0.0019(4) 0.6852(5) 0.1789(4) 0.046(2) Uani 1 d . .
C32 C -0.0441(4) 0.6777(6) 0.1154(5) 0.075(3) Uani 1 d . .
H32 H -0.0577(4) 0.6301(6) 0.0968(5) 0.090 Uiso 1 calc R .
C33 C -0.0697(6) 0.7432(9) 0.0799(7) 0.113(5) Uani 1 d . .
H33 H -0.0986(6) 0.7397(9) 0.0352(7) 0.136 Uiso 1 calc R .
C34 C -0.0533(7) 0.8119(8) 0.1093(9) 0.129(7) Uani 1 d . .
H34 H -0.0721(7) 0.8555(8) 0.0858(9) 0.155 Uiso 1 calc R .
C35 C -0.0099(6) 0.8168(6) 0.1723(8) 0.107(5) Uani 1 d . .
H35 H 0.0011(6) 0.8642(6) 0.1928(8) 0.129 Uiso 1 calc R .
C36 C 0.0187(5) 0.7533(5) 0.2074(6) 0.071(3) Uani 1 d . .
H36 H 0.0496(5) 0.7577(5) 0.2507(6) 0.085 Uiso 1 calc R .
C100 C -0.2448(15) 0.8212(10) 0.3049(9) 0.200(10) Uani 0.443(7) d P 1
H10A H -0.2865(15) 0.8015(10) 0.2736(9) 0.240 Uiso 0.443(7) calc PR 1
H10B H -0.2520(15) 0.8754(10) 0.3086(9) 0.240 Uiso 0.443(7) calc PR 1
Cl1 Cl -0.2513(6) 0.7816(5) 0.3968(6) 0.155(5) Uani 0.443(7) d P 1
Cl2 Cl -0.1686(5) 0.8069(4) 0.2624(4) 0.098(3) Uani 0.443(7) d P 1
C101 C -0.2448(15) 0.8212(10) 0.3049(9) 0.200(10) Uani 0.557(7) d P 2
H10C H -0.2718(6) 0.8609(6) 0.3293(5) 0.240 Uiso 0.557(7) calc PR 2
H10D H -0.2447(6) 0.8355(6) 0.2528(5) 0.240 Uiso 0.557(7) calc PR 2
Cl1A Cl -0.2908(6) 0.7574(6) 0.3068(5) 0.203(5) Uani 0.557(7) d P 2
Cl2A Cl -0.1525(9) 0.8290(7) 0.3388(10) 0.297(8) Uani 0.557(7) d P 2
C102 C -0.2778(10) 0.7164(8) 0.0933(10) 0.195(9) Uani 0.443(7) d P 1
H10E H -0.2531(10) 0.7508(8) 0.1289(10) 0.235 Uiso 0.443(7) calc PR 1
H10F H -0.2937(10) 0.7431(8) 0.0479(10) 0.235 Uiso 0.443(7) calc PR 1
Cl3 Cl -0.2201(5) 0.6279(6) 0.0760(8) 0.173(5) Uani 0.443(7) d P 1
Cl4 Cl -0.3449(6) 0.6677(9) 0.1278(7) 0.155(6) Uani 0.443(7) d P 1
C103 C -0.2778(10) 0.7164(8) 0.0933(10) 0.195(9) Uani 0.557(7) d P 2
H10G H -0.2320(4) 0.7368(5) 0.1176(5) 0.235 Uiso 0.557(7) calc PR 2
H10H H -0.3110(4) 0.7595(5) 0.0845(5) 0.235 Uiso 0.557(7) calc PR 2
Cl3A Cl -0.2530(4) 0.6917(5) 0.0092(5) 0.157(4) Uani 0.557(7) d P 2
Cl4A Cl -0.3151(13) 0.6700(9) 0.1555(14) 0.440(18) Uani 0.557(7) 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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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 Au P1 154.1(23) . . y
H001 Au Ru 35.3(23) . . ?
P1 Au Ru 167.47(5) . . y
H001 Ru C2 151.9(17) . . ?
H001 Ru C1 134.5(17) . . ?
C2 Ru C1 42.2(2) . . y
H001 Ru B3 108.5(17) . . ?
C2 Ru B3 45.2(2) . . y
C1 Ru B3 74.9(3) . . y
H001 Ru B5 91.6(17) . . ?
C2 Ru B5 74.8(2) . . y
C1 Ru B5 43.6(2) . . y
B3 Ru B5 78.0(3) . . y
H001 Ru B4 77.0(17) . . y
C2 Ru B4 75.9(2) . . y
C1 Ru B4 75.0(2) . . y
B3 Ru B4 45.7(3) . . y
B5 Ru B4 46.4(3) . . y
H001 Ru P2 87.2(17) . . y
C2 Ru P2 96.8(2) . . y
C1 Ru P2 136.9(2) . . y
B3 Ru P2 82.5(2) . . y
B5 Ru P2 159.1(2) . . y
B4 Ru P2 113.3(2) . . y
H001 Ru P3 99.0(17) . . y
C2 Ru P3 108.0(2) . . y
C1 Ru P3 87.6(2) . . y
B3 Ru P3 152.4(2) . . y
B5 Ru P3 103.9(2) . . y
B4 Ru P3 149.1(2) . . y
P2 Ru P3 96.89(6) . . y
H001 Ru Au 26.4(17) . . ?
C2 Ru Au 141.1(2) . . y
C1 Ru Au 109.1(2) . . y
B3 Ru Au 113.1(2) . . y
B5 Ru Au 68.3(2) . . y
B4 Ru Au 70.1(2) . . y
P2 Ru Au 113.44(4) . . y
P3 Ru Au 92.60(4) . . y
C21 P1 C31 105.5(3) . . ?
C21 P1 C11 105.3(3) . . ?
C31 P1 C11 106.3(4) . . ?
C21 P1 Au 112.8(2) . . ?
C31 P1 Au 114.3(3) . . ?
C11 P1 Au 112.0(2) . . ?
C61 P2 C41 100.3(3) . . ?
C61 P2 C51 98.9(3) . . ?
C41 P2 C51 103.3(3) . . ?
C61 P2 Ru 121.8(2) . . ?
C41 P2 Ru 114.6(2) . . ?
C51 P2 Ru 115.0(2) . . ?
C91 P3 C71 103.0(3) . . ?
C91 P3 C81 103.2(3) . . ?
C71 P3 C81 94.1(3) . . ?
C91 P3 Ru 112.4(2) . . ?
C71 P3 Ru 127.2(2) . . ?
C81 P3 Ru 113.4(2) . . ?
C2 C1 B5 113.4(5) . . ?
C2 C1 B6 111.7(5) . . ?
B5 C1 B6 64.1(4) . . ?
C2 C1 B7 62.3(4) . . ?
B5 C1 B7 115.2(5) . . ?
B6 C1 B7 61.0(4) . . ?
C2 C1 Ru 68.5(3) . . ?
B5 C1 Ru 70.5(3) . . ?
B6 C1 Ru 130.1(4) . . ?
B7 C1 Ru 128.2(4) . . ?
C1 C2 B8 110.7(5) . . ?
C1 C2 B3 110.0(5) . . ?
B8 C2 B3 63.7(4) . . ?
C1 C2 B7 62.2(4) . . ?
B8 C2 B7 61.4(4) . . ?
B3 C2 B7 114.1(5) . . ?
C1 C2 Ru 69.3(3) . . ?
B8 C2 Ru 128.2(4) . . ?
B3 C2 Ru 68.1(3) . . ?
B7 C2 Ru 128.8(4) . . ?
C2 B3 B4 106.1(5) . . ?
C2 B3 B9 103.2(5) . . ?
B4 B3 B9 61.0(4) . . ?
C2 B3 B8 57.4(4) . . ?
B4 B3 B8 108.8(5) . . ?
B9 B3 B8 59.1(4) . . ?
C2 B3 Ru 66.7(3) . . ?
B4 B3 Ru 69.0(3) . . ?
B9 B3 Ru 123.6(5) . . ?
B8 B3 Ru 121.0(4) . . ?
B3 B4 B9 59.7(4) . . ?
B3 B4 B10 106.2(5) . . ?
B9 B4 B10 58.8(4) . . ?
B3 B4 B5 106.1(5) . . ?
B9 B4 B5 105.4(5) . . ?
B10 B4 B5 58.6(4) . . ?
B3 B4 Ru 65.3(3) . . ?
B9 B4 Ru 119.2(4) . . ?
B10 B4 Ru 119.5(4) . . ?
B5 B4 Ru 66.8(3) . . ?
C1 B5 B10 103.2(5) . . ?
C1 B5 B6 58.1(4) . . ?
B10 B5 B6 59.4(4) . . ?
C1 B5 B4 104.2(5) . . ?
B10 B5 B4 60.1(4) . . ?
B6 B5 B4 107.8(5) . . ?
C1 B5 Ru 65.9(3) . . ?
B10 B5 Ru 120.8(5) . . ?
B6 B5 Ru 120.3(5) . . ?
B4 B5 Ru 66.8(3) . . ?
C1 B6 B7 60.4(4) . . ?
C1 B6 B11 105.5(5) . . ?
B7 B6 B11 60.3(4) . . ?
C1 B6 B10 103.2(5) . . ?
B7 B6 B10 108.2(6) . . ?
B11 B6 B10 60.1(4) . . ?
C1 B6 B5 57.8(4) . . ?
B7 B6 B5 109.4(5) . . ?
B11 B6 B5 108.7(5) . . ?
B10 B6 B5 59.7(4) . . ?
C1 B7 C2 55.5(3) . . ?
C1 B7 B6 58.6(4) . . ?
C2 B7 B6 104.1(5) . . ?
C1 B7 B8 103.0(5) . . ?
C2 B7 B8 58.4(4) . . ?
B6 B7 B8 108.9(6) . . ?
C1 B7 B11 104.3(5) . . ?
C2 B7 B11 105.2(5) . . ?
B6 B7 B11 60.5(4) . . ?
B8 B7 B11 61.1(4) . . ?
C2 B8 B7 60.2(4) . . ?
C2 B8 B9 104.7(5) . . ?
B7 B8 B9 107.8(5) . . ?
C2 B8 B11 105.5(5) . . ?
B7 B8 B11 59.7(4) . . ?
B9 B8 B11 59.6(4) . . ?
C2 B8 B3 58.8(4) . . ?
B7 B8 B3 109.2(5) . . ?
B9 B8 B3 59.7(4) . . ?
B11 B8 B3 107.8(5) . . ?
B11 B9 B8 60.6(4) . . ?
B11 B9 B10 60.0(4) . . ?
B8 B9 B10 107.8(5) . . ?
B11 B9 B3 109.8(5) . . ?
B8 B9 B3 61.3(4) . . ?
B10 B9 B3 107.4(5) . . ?
B11 B9 B4 110.1(6) . . ?
B8 B9 B4 109.2(5) . . ?
B10 B9 B4 60.7(4) . . ?
B3 B9 B4 59.3(4) . . ?
B11 B10 B9 59.9(4) . . ?
B11 B10 B6 59.7(4) . . ?
B9 B10 B6 107.4(6) . . ?
B11 B10 B5 109.5(5) . . ?
B9 B10 B5 108.8(5) . . ?
B6 B10 B5 61.0(4) . . ?
B11 B10 B4 109.9(6) . . ?
B9 B10 B4 60.6(4) . . ?
B6 B10 B4 110.0(5) . . ?
B5 B10 B4 61.3(4) . . ?
B7 B11 B6 59.2(4) . . ?
B7 B11 B9 107.6(5) . . ?
B6 B11 B9 108.0(6) . . ?
B7 B11 B10 107.5(5) . . ?
B6 B11 B10 60.2(4) . . ?
B9 B11 B10 60.1(4) . . ?
B7 B11 B8 59.3(4) . . ?
B6 B11 B8 106.4(5) . . ?
B9 B11 B8 59.8(4) . . ?
B10 B11 B8 107.2(5) . . ?
C72 C71 C76 118.0(6) . . ?
C72 C71 P3 121.7(5) . . ?
C76 C71 P3 120.0(5) . . ?
C73 C72 C71 120.2(6) . . ?
C74 C73 C72 120.6(7) . . ?
C75 C74 C73 119.6(6) . . ?
C74 C75 C76 120.8(7) . . ?
C75 C76 C71 120.7(7) . . ?
C82 C81 C86 118.7(6) . . ?
C82 C81 P3 117.2(5) . . ?
C86 C81 P3 123.8(5) . . ?
C81 C82 C83 121.9(7) . . ?
C82 C83 C84 119.0(7) . . ?
C85 C84 C83 119.8(6) . . ?
C84 C85 C86 121.2(7) . . ?
C85 C86 C81 119.4(7) . . ?
C96 C91 C92 116.3(6) . . ?
C96 C91 P3 123.1(5) . . ?
C92 C91 P3 120.0(5) . . ?
C93 C92 C91 121.9(6) . . ?
C92 C93 C94 120.2(6) . . ?
C95 C94 C93 119.5(7) . . ?
C94 C95 C96 120.2(6) . . ?
C95 C96 C91 121.9(6) . . ?
C46 C41 C42 118.9(6) . . ?
C46 C41 P2 123.4(5) . . ?
C42 C41 P2 117.6(5) . . ?
C43 C42 C41 120.8(6) . . ?
C42 C43 C44 119.7(7) . . ?
C45 C44 C43 119.6(7) . . ?
C44 C45 C46 121.3(7) . . ?
C41 C46 C45 119.6(7) . . ?
C56 C51 C52 118.5(6) . . ?
C56 C51 P2 122.2(5) . . ?
C52 C51 P2 119.2(5) . . ?
C53 C52 C51 119.4(6) . . ?
C54 C53 C52 120.6(7) . . ?
C55 C54 C53 120.1(7) . . ?
C54 C55 C56 120.1(7) . . ?
C51 C56 C55 121.3(6) . . ?
C62 C61 C66 117.1(6) . . ?
C62 C61 P2 118.1(5) . . ?
C66 C61 P2 124.9(5) . . ?
C63 C62 C61 121.8(6) . . ?
C62 C63 C64 119.9(6) . . ?
C63 C64 C65 119.9(6) . . ?
C66 C65 C64 119.5(6) . . ?
C65 C66 C61 121.8(6) . . ?
C12 C11 C16 119.2(7) . . ?
C12 C11 P1 119.5(5) . . ?
C16 C11 P1 121.3(6) . . ?
C11 C12 C13 121.2(8) . . ?
C14 C13 C12 119.8(9) . . ?
C13 C14 C15 119.8(9) . . ?
C16 C15 C14 120.3(8) . . ?
C15 C16 C11 119.6(8) . . ?
C26 C21 C22 118.0(7) . . ?
C26 C21 P1 124.7(6) . . ?
C22 C21 P1 117.2(6) . . ?
C21 C22 C23 120.3(8) . . ?
C24 C23 C22 119.0(9) . . ?
C25 C24 C23 121.2(8) . . ?
C24 C25 C26 118.5(9) . . ?
C21 C26 C25 122.9(9) . . ?
C36 C31 C32 121.1(8) . . ?
C36 C31 P1 117.4(7) . . ?
C32 C31 P1 121.5(7) . . ?
C31 C32 C33 117.8(11) . . ?
C34 C33 C32 120.9(13) . . ?
C35 C34 C33 119.5(12) . . ?
C34 C35 C36 121.2(13) . . ?
C31 C36 C35 119.5(11) . . ?
Cl2 C100 Cl1 118.2(12) . . ?
Cl1A C101 Cl2A 127.2(13) . . ?
Cl4 C102 Cl3 92.3(9) . . ?
Cl4A C103 Cl3A 131.2(13) . . ?
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
Au H001 1.37(5) . y
Au P1 2.252(2) . y
Au Ru 2.7205(8) . y
Ru C2 2.237(6) . y
Ru C1 2.249(6) . y
Ru B3 2.260(7) . y
Ru B5 2.322(7) . y
Ru B4 2.323(7) . y
Ru P2 2.334(2) . y
Ru P3 2.363(2) . y
Ru H001 1.79(6) . y
P1 C21 1.808(7) . y
P1 C31 1.809(8) . y
P1 C11 1.821(7) . y
P2 C61 1.842(6) . y
P2 C41 1.846(6) . y
P2 C51 1.851(6) . y
P3 C91 1.827(6) . y
P3 C71 1.856(6) . y
P3 C81 1.863(6) . y
C1 C2 1.616(8) . ?
C1 B5 1.697(10) . ?
C1 B6 1.702(9) . ?
C1 B7 1.734(9) . ?
C2 B8 1.705(9) . ?
C2 B3 1.730(9) . ?
C2 B7 1.737(9) . ?
B3 B4 1.779(10) . ?
B3 B9 1.786(10) . ?
B3 B8 1.814(10) . ?
B4 B9 1.808(11) . ?
B4 B10 1.810(10) . ?
B4 B5 1.830(11) . ?
B5 B10 1.782(10) . ?
B5 B6 1.805(11) . ?
B6 B7 1.745(11) . ?
B6 B11 1.768(11) . ?
B6 B10 1.777(11) . ?
B7 B8 1.757(10) . ?
B7 B11 1.764(10) . ?
B8 B9 1.774(11) . ?
B8 B11 1.789(11) . ?
B9 B11 1.772(11) . ?
B9 B10 1.776(11) . ?
B10 B11 1.774(11) . ?
C71 C72 1.397(9) . ?
C71 C76 1.400(8) . ?
C72 C73 1.392(8) . ?
C73 C74 1.377(9) . ?
C74 C75 1.369(10) . ?
C75 C76 1.378(9) . ?
C81 C82 1.378(9) . ?
C81 C86 1.407(9) . ?
C82 C83 1.385(9) . ?
C83 C84 1.401(10) . ?
C84 C85 1.372(10) . ?
C85 C86 1.390(9) . ?
C91 C96 1.395(8) . ?
C91 C92 1.409(8) . ?
C92 C93 1.377(9) . ?
C93 C94 1.385(9) . ?
C94 C95 1.377(9) . ?
C95 C96 1.388(9) . ?
C41 C46 1.384(8) . ?
C41 C42 1.400(9) . ?
C42 C43 1.380(9) . ?
C43 C44 1.384(9) . ?
C44 C45 1.373(10) . ?
C45 C46 1.385(9) . ?
C51 C56 1.377(9) . ?
C51 C52 1.408(8) . ?
C52 C53 1.394(9) . ?
C53 C54 1.378(10) . ?
C54 C55 1.363(10) . ?
C55 C56 1.386(9) . ?
C61 C62 1.385(8) . ?
C61 C66 1.398(8) . ?
C62 C63 1.375(8) . ?
C63 C64 1.377(9) . ?
C64 C65 1.387(9) . ?
C65 C66 1.373(8) . ?
C11 C12 1.365(10) . ?
C11 C16 1.393(9) . ?
C12 C13 1.384(11) . ?
C13 C14 1.358(12) . ?
C14 C15 1.393(12) . ?
C15 C16 1.375(11) . ?
C21 C26 1.361(10) . ?
C21 C22 1.388(10) . ?
C22 C23 1.395(10) . ?
C23 C24 1.374(12) . ?
C24 C25 1.365(13) . ?
C25 C26 1.372(11) . ?
C31 C36 1.364(12) . ?
C31 C32 1.400(11) . ?
C32 C33 1.414(14) . ?
C33 C34 1.38(2) . ?
C34 C35 1.37(2) . ?
C35 C36 1.398(12) . ?
C100 Cl2 1.64(3) . ?
C100 Cl1 1.84(2) . ?
C101 Cl1A 1.42(2) . ?
C101 Cl2A 1.76(2) . ?
C102 Cl4 1.66(2) . ?
C102 Cl3 1.94(2) . ?
C103 Cl4A 1.60(2) . ?
C103 Cl3A 1.69(2) . ?
