#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/44/2224440.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224440
loop_
_publ_author_name
'bin Shawkataly, Omar'
'Khan, Imthyaz Ahmed'
'Yeap, Chin Sing'
'Fun, Hoong-Kun'
_publ_section_title
Undecacarbonyl-1κ³C,2κ⁴C,3κ⁴C-[tris(4-methylphenyl)arsine-1κAs]-triangulo-triruthenium(0)
_journal_coeditor_code           SJ2671
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1624
_journal_page_last               m1625
_journal_paper_doi               10.1107/S1600536809046935
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ru3 (C21 H21 As) (C O)11]'
_chemical_formula_moiety         'C32 H21 As O11 Ru3'
_chemical_formula_sum            'C32 H21 As O11 Ru3'
_chemical_formula_weight         959.62
_chemical_name_systematic
;
Undecacarbonyl-1κ³C,2κ⁴C,3κ⁴C-[tris(4-
methylphenyl)arsine-1κAs]-triangulo-triruthenium(0)
;
_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-97
_cell_angle_alpha                98.3260(10)
_cell_angle_beta                 94.056(2)
_cell_angle_gamma                98.9230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5081(3)
_cell_length_b                   11.2922(3)
_cell_length_c                   14.4625(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.51
_cell_volume                     1669.84(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       'φ and ω'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39493
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  0.8379
_exptl_absorpt_correction_T_min  0.5107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.316
_refine_diff_density_min         -1.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0749P)²+0.6277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                7073
_reflns_number_total             9594
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2671.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1669.83(8)
_cod_database_code               2224440
_cod_database_fobs_code          2224440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.23059(3) 0.12873(3) 0.66692(2) 0.01823(9) Uani d . 1 . .
Ru Ru2 0.33724(4) 0.23746(3) 0.51800(2) 0.02163(10) Uani d . 1 . .
Ru Ru3 0.23882(4) 0.38423(3) 0.66627(3) 0.02160(10) Uani d . 1 . .
As As1 0.13525(4) 0.08572(4) 0.81172(3) 0.01913(11) Uani d . 1 . .
O O1 0.4975(3) 0.1608(3) 0.7762(2) 0.0293(8) Uani d . 1 . .
O O2 0.2735(4) -0.1180(3) 0.5748(3) 0.0360(9) Uani d . 1 . .
O O3 -0.0494(3) 0.0798(3) 0.5754(2) 0.0306(8) Uani d . 1 . .
O O4 0.6137(4) 0.2848(3) 0.6172(3) 0.0336(8) Uani d . 1 . .
O O5 0.3994(4) 0.0132(4) 0.3972(3) 0.0488(11) Uani d . 1 . .
O O6 0.0618(4) 0.1858(4) 0.4178(2) 0.0370(9) Uani d . 1 . .
O O7 0.4120(4) 0.4309(4) 0.3970(3) 0.0399(9) Uani d . 1 . .
O O8 -0.0382(4) 0.3463(4) 0.5683(3) 0.0538(12) Uani d . 1 . .
O O9 0.1278(4) 0.4566(3) 0.8512(3) 0.0351(8) Uani d . 1 . .
O O10 0.5054(4) 0.4325(3) 0.7784(3) 0.0379(9) Uani d . 1 . .
O O11 0.3037(4) 0.6226(4) 0.5889(3) 0.0493(11) Uani d . 1 . .
C C1 0.2562(4) 0.1045(4) 0.9228(3) 0.0223(9) Uani d . 1 . .
C C2 0.3300(5) 0.2195(4) 0.9560(3) 0.0280(10) Uani d . 1 . .
H H2A 0.3235 0.2836 0.9231 0.034 Uiso calc R 1 . .
C C3 0.4123(5) 0.2374(5) 1.0376(3) 0.0328(11) Uani d . 1 . .
H H3A 0.4591 0.3144 1.0598 0.039 Uiso calc R 1 . .
C C4 0.4267(5) 0.1425(5) 1.0873(3) 0.0327(11) Uani d . 1 . .
C C5 0.3553(5) 0.0296(5) 1.0535(4) 0.0326(11) Uani d . 1 . .
H H5A 0.3651 -0.0350 1.0851 0.039 Uiso calc R 1 . .
C C6 0.2684(5) 0.0097(4) 0.9728(3) 0.0264(10) Uani d . 1 . .
H H6A 0.2190 -0.0666 0.9526 0.032 Uiso calc R 1 . .
C C7 0.0462(4) -0.0807(4) 0.8001(3) 0.0210(9) Uani d . 1 . .
C C8 -0.0832(4) -0.1076(4) 0.8174(3) 0.0238(9) Uani d . 1 . .
H H8A -0.1272 -0.0453 0.8392 0.029 Uiso calc R 1 . .
C C9 -0.1461(4) -0.2265(4) 0.8022(3) 0.0247(10) Uani d . 1 . .
H H9A -0.2324 -0.2428 0.8140 0.030 Uiso calc R 1 . .
C C10 -0.0839(5) -0.3228(4) 0.7697(3) 0.0257(10) Uani d . 1 . .
C C11 0.0470(4) -0.2935(4) 0.7533(3) 0.0260(10) Uani d . 1 . .
H H11A 0.0916 -0.3555 0.7320 0.031 Uiso calc R 1 . .
C C12 0.1103(4) -0.1751(4) 0.7680(3) 0.0238(9) Uani d . 1 . .
H H12A 0.1967 -0.1582 0.7563 0.029 Uiso calc R 1 . .
C C13 0.0045(4) 0.1772(4) 0.8591(3) 0.0220(9) Uani d . 1 . .
C C14 -0.0947(5) 0.1967(4) 0.7974(3) 0.0251(10) Uani d . 1 . .
H H14A -0.0983 0.1659 0.7338 0.030 Uiso calc R 1 . .
C C15 -0.1886(5) 0.2618(4) 0.8300(3) 0.0277(10) Uani d . 1 . .
H H15A -0.2551 0.2733 0.7880 0.033 Uiso calc R 1 . .
C C16 -0.1850(5) 0.3104(4) 0.9248(3) 0.0269(10) Uani d . 1 . .
C C17 -0.0850(5) 0.2906(4) 0.9860(3) 0.0296(11) Uani d . 1 . .
H H17A -0.0805 0.3222 1.0494 0.036 Uiso calc R 1 . .
C C18 0.0087(5) 0.2241(4) 0.9538(3) 0.0237(9) Uani d . 1 . .
H H18A 0.0743 0.2110 0.9958 0.028 Uiso calc R 1 . .
C C19 0.5165(5) 0.1637(6) 1.1765(4) 0.0462(15) Uani d . 1 . .
H H19A 0.5476 0.0899 1.1846 0.069 Uiso calc R 1 . .
H H19B 0.4707 0.1888 1.2290 0.069 Uiso calc R 1 . .
H H19C 0.5885 0.2260 1.1726 0.069 Uiso calc R 1 . .
C C20 -0.1530(5) -0.4518(4) 0.7531(4) 0.0362(12) Uani d . 1 . .
H H20A -0.2420 -0.4534 0.7645 0.054 Uiso calc R 1 . .
H H20B -0.1130 -0.4971 0.7948 0.054 Uiso calc R 1 . .
H H20C -0.1480 -0.4873 0.6893 0.054 Uiso calc R 1 . .
C C21 -0.2861(5) 0.3826(5) 0.9587(4) 0.0380(13) Uani d . 1 . .
H H21A -0.2986 0.3736 1.0226 0.057 Uiso calc R 1 . .
H H21B -0.3661 0.3537 0.9200 0.057 Uiso calc R 1 . .
H H21C -0.2581 0.4668 0.9551 0.057 Uiso calc R 1 . .
C C22 0.4009(5) 0.1548(4) 0.7333(3) 0.0240(10) Uani d . 1 . .
C C23 0.2559(5) -0.0277(4) 0.6123(3) 0.0258(10) Uani d . 1 . .
C C24 0.0568(5) 0.1036(4) 0.6070(3) 0.0239(9) Uani d . 1 . .
C C25 0.5090(5) 0.2675(4) 0.5847(3) 0.0272(10) Uani d . 1 . .
C C26 0.3754(5) 0.0942(5) 0.4432(4) 0.0333(12) Uani d . 1 . .
C C27 0.1617(5) 0.2062(4) 0.4593(3) 0.0291(11) Uani d . 1 . .
C C28 0.3839(5) 0.3601(4) 0.4424(3) 0.0284(10) Uani d . 1 . .
C C29 0.0661(6) 0.3529(5) 0.6015(4) 0.0371(12) Uani d . 1 . .
C C30 0.1685(5) 0.4274(4) 0.7818(4) 0.0278(10) Uani d . 1 . .
C C31 0.4087(5) 0.4051(4) 0.7326(3) 0.0279(10) Uani d . 1 . .
C C32 0.2800(5) 0.5349(5) 0.6172(4) 0.0349(12) Uani d . 1 . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C23 Ru1 C24 . . 92.0(2) ?
C23 Ru1 C22 . . 89.4(2) ?
C24 Ru1 C22 . . 176.97(18) ?
C23 Ru1 As1 . . 101.53(13) ?
C24 Ru1 As1 . . 87.54(13) ?
C22 Ru1 As1 . . 89.57(13) ?
C23 Ru1 Ru2 . . 92.35(13) ?
C24 Ru1 Ru2 . . 92.87(13) ?
C22 Ru1 Ru2 . . 89.73(12) ?
As1 Ru1 Ru2 . . 166.094(19) ?
C23 Ru1 Ru3 . . 152.51(13) ?
C24 Ru1 Ru3 . . 87.74(13) ?
C22 Ru1 Ru3 . . 92.21(13) ?
As1 Ru1 Ru3 . . 105.919(17) ?
Ru2 Ru1 Ru3 . . 60.235(12) ?
C28 Ru2 C26 . . 102.5(2) ?
C28 Ru2 C27 . . 90.7(2) ?
C26 Ru2 C27 . . 91.0(2) ?
C28 Ru2 C25 . . 92.3(2) ?
C26 Ru2 C25 . . 90.7(2) ?
C27 Ru2 C25 . . 176.23(18) ?
C28 Ru2 Ru1 . . 158.50(15) ?
C26 Ru2 Ru1 . . 98.74(15) ?
C27 Ru2 Ru1 . . 85.47(13) ?
C25 Ru2 Ru1 . . 90.94(13) ?
C28 Ru2 Ru3 . . 98.21(15) ?
C26 Ru2 Ru3 . . 159.03(15) ?
C27 Ru2 Ru3 . . 85.33(14) ?
C25 Ru2 Ru3 . . 91.90(14) ?
Ru1 Ru2 Ru3 . . 60.427(12) ?
C30 Ru3 C31 . . 89.9(2) ?
C30 Ru3 C32 . . 105.2(2) ?
C31 Ru3 C32 . . 92.2(2) ?
C30 Ru3 C29 . . 89.7(2) ?
C31 Ru3 C29 . . 176.4(2) ?
C32 Ru3 C29 . . 91.3(2) ?
C30 Ru3 Ru2 . . 159.15(14) ?
C31 Ru3 Ru2 . . 86.66(14) ?
C32 Ru3 Ru2 . . 95.54(15) ?
C29 Ru3 Ru2 . . 92.39(16) ?
C30 Ru3 Ru1 . . 99.92(14) ?
C31 Ru3 Ru1 . . 86.07(14) ?
C32 Ru3 Ru1 . . 154.87(15) ?
C29 Ru3 Ru1 . . 90.44(16) ?
Ru2 Ru3 Ru1 . . 59.337(12) ?
C1 As1 C7 . . 103.68(19) ?
C1 As1 C13 . . 101.46(19) ?
C7 As1 C13 . . 101.89(18) ?
C1 As1 Ru1 . . 115.94(13) ?
C7 As1 Ru1 . . 112.36(12) ?
C13 As1 Ru1 . . 119.40(12) ?
C6 C1 C2 . . 119.0(4) ?
C6 C1 As1 . . 122.5(4) ?
C2 C1 As1 . . 118.5(3) ?
C3 C2 C1 . . 119.9(5) ?
C3 C2 H2A . . 120.0 ?
C1 C2 H2A . . 120.0 ?
C2 C3 C4 . . 121.5(5) ?
C2 C3 H3A . . 119.2 ?
C4 C3 H3A . . 119.2 ?
C5 C4 C3 . . 118.1(5) ?
C5 C4 C19 . . 121.1(5) ?
C3 C4 C19 . . 120.8(5) ?
C4 C5 C6 . . 121.6(5) ?
C4 C5 H5A . . 119.2 ?
C6 C5 H5A . . 119.2 ?
C1 C6 C5 . . 119.8(5) ?
C1 C6 H6A . . 120.1 ?
C5 C6 H6A . . 120.1 ?
C12 C7 C8 . . 119.1(4) ?
C12 C7 As1 . . 119.2(3) ?
C8 C7 As1 . . 121.6(3) ?
C9 C8 C7 . . 120.1(4) ?
C9 C8 H8A . . 119.9 ?
C7 C8 H8A . . 119.9 ?
C8 C9 C10 . . 121.9(4) ?
C8 C9 H9A . . 119.0 ?
C10 C9 H9A . . 119.0 ?
C9 C10 C11 . . 116.9(4) ?
C9 C10 C20 . . 121.6(4) ?
C11 C10 C20 . . 121.4(4) ?
C12 C11 C10 . . 121.5(4) ?
C12 C11 H11A . . 119.2 ?
C10 C11 H11A . . 119.2 ?
C11 C12 C7 . . 120.4(4) ?
C11 C12 H12A . . 119.8 ?
C7 C12 H12A . . 119.8 ?
C14 C13 C18 . . 119.2(4) ?
C14 C13 As1 . . 119.6(3) ?
C18 C13 As1 . . 121.2(3) ?
C13 C14 C15 . . 120.3(4) ?
C13 C14 H14A . . 119.8 ?
C15 C14 H14A . . 119.8 ?
C14 C15 C16 . . 121.2(5) ?
C14 C15 H15A . . 119.4 ?
C16 C15 H15A . . 119.4 ?
C17 C16 C15 . . 118.0(4) ?
C17 C16 C21 . . 121.5(4) ?
C15 C16 C21 . . 120.5(5) ?
C16 C17 C18 . . 121.1(4) ?
C16 C17 H17A . . 119.5 ?
C18 C17 H17A . . 119.5 ?
C13 C18 C17 . . 120.3(4) ?
C13 C18 H18A . . 119.9 ?
C17 C18 H18A . . 119.9 ?
C4 C19 H19A . . 109.5 ?
C4 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C4 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C10 C20 H20A . . 109.5 ?
C10 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C10 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C16 C21 H21A . . 109.5 ?
C16 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C16 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O1 C22 Ru1 . . 173.5(4) ?
O2 C23 Ru1 . . 175.6(4) ?
O3 C24 Ru1 . . 173.8(4) ?
O4 C25 Ru2 . . 174.6(4) ?
O5 C26 Ru2 . . 177.4(5) ?
O6 C27 Ru2 . . 174.5(4) ?
O7 C28 Ru2 . . 179.0(5) ?
O8 C29 Ru3 . . 172.5(5) ?
O9 C30 Ru3 . . 178.1(4) ?
O10 C31 Ru3 . . 170.3(4) ?
O11 C32 Ru3 . . 179.8(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C23 . 1.893(5) ?
Ru1 C24 . 1.927(5) ?
Ru1 C22 . 1.929(5) ?
Ru1 As1 . 2.4629(5) ?
Ru1 Ru2 . 2.8430(5) ?
Ru1 Ru3 . 2.8745(5) ?
Ru2 C28 . 1.912(5) ?
Ru2 C26 . 1.925(5) ?
Ru2 C27 . 1.933(6) ?
Ru2 C25 . 1.942(5) ?
Ru2 Ru3 . 2.8690(5) ?
Ru3 C30 . 1.905(5) ?
Ru3 C31 . 1.929(6) ?
Ru3 C32 . 1.937(5) ?
Ru3 C29 . 1.940(6) ?
As1 C1 . 1.942(5) ?
As1 C7 . 1.943(4) ?
As1 C13 . 1.948(4) ?
O1 C22 . 1.139(6) ?
O2 C23 . 1.132(5) ?
O3 C24 . 1.150(6) ?
O4 C25 . 1.142(6) ?
O5 C26 . 1.122(6) ?
O6 C27 . 1.145(6) ?
O7 C28 . 1.124(6) ?
O8 C29 . 1.151(7) ?
O9 C30 . 1.142(6) ?
O10 C31 . 1.147(6) ?
O11 C32 . 1.124(6) ?
C1 C6 . 1.392(6) ?
C1 C2 . 1.405(6) ?
C2 C3 . 1.384(7) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.395(8) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.378(8) ?
C4 C19 . 1.510(7) ?
C5 C6 . 1.399(7) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 C12 . 1.389(6) ?
C7 C8 . 1.395(6) ?
C8 C9 . 1.381(6) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.396(6) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.409(6) ?
C10 C20 . 1.500(7) ?
C11 C12 . 1.378(6) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C14 . 1.389(6) ?
C13 C18 . 1.389(6) ?
C14 C15 . 1.389(7) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.396(7) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.392(7) ?
C16 C21 . 1.503(7) ?
C17 C18 . 1.394(6) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
C14 H14A O3 . 0.9300 2.4800 3.385(5) 165.00 yes
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
C23 Ru1 Ru2 C28 . . . . 170.9(4) ?
C24 Ru1 Ru2 C28 . . . . 78.8(4) ?
C22 Ru1 Ru2 C28 . . . . -99.7(4) ?
As1 Ru1 Ru2 C28 . . . . -12.6(4) ?
Ru3 Ru1 Ru2 C28 . . . . -7.0(4) ?
C23 Ru1 Ru2 C26 . . . . 0.4(2) ?
C24 Ru1 Ru2 C26 . . . . -91.7(2) ?
C22 Ru1 Ru2 C26 . . . . 89.8(2) ?
As1 Ru1 Ru2 C26 . . . . 176.92(19) ?
Ru3 Ru1 Ru2 C26 . . . . -177.48(17) ?
C23 Ru1 Ru2 C27 . . . . 90.7(2) ?
C24 Ru1 Ru2 C27 . . . . -1.45(19) ?
C22 Ru1 Ru2 C27 . . . . -179.89(19) ?
As1 Ru1 Ru2 C27 . . . . -92.79(17) ?
Ru3 Ru1 Ru2 C27 . . . . -87.19(15) ?
C23 Ru1 Ru2 C25 . . . . -90.5(2) ?
C24 Ru1 Ru2 C25 . . . . 177.40(19) ?
C22 Ru1 Ru2 C25 . . . . -1.05(19) ?
As1 Ru1 Ru2 C25 . . . . 86.05(16) ?
Ru3 Ru1 Ru2 C25 . . . . 91.65(14) ?
C23 Ru1 Ru2 Ru3 . . . . 177.87(15) ?
C24 Ru1 Ru2 Ru3 . . . . 85.74(13) ?
C22 Ru1 Ru2 Ru3 . . . . -92.71(13) ?
As1 Ru1 Ru2 Ru3 . . . . -5.60(8) ?
C28 Ru2 Ru3 C30 . . . . -176.1(5) ?
C26 Ru2 Ru3 C30 . . . . 13.4(6) ?
C27 Ru2 Ru3 C30 . . . . 93.9(5) ?
C25 Ru2 Ru3 C30 . . . . -83.6(5) ?
Ru1 Ru2 Ru3 C30 . . . . 6.4(4) ?
C28 Ru2 Ru3 C31 . . . . -95.2(2) ?
C26 Ru2 Ru3 C31 . . . . 94.4(5) ?
C27 Ru2 Ru3 C31 . . . . 174.85(19) ?
C25 Ru2 Ru3 C31 . . . . -2.59(18) ?
Ru1 Ru2 Ru3 C31 . . . . 87.41(13) ?
C28 Ru2 Ru3 C32 . . . . -3.2(2) ?
C26 Ru2 Ru3 C32 . . . . -173.7(5) ?
C27 Ru2 Ru3 C32 . . . . -93.2(2) ?
C25 Ru2 Ru3 C32 . . . . 89.3(2) ?
Ru1 Ru2 Ru3 C32 . . . . 179.35(18) ?
C28 Ru2 Ru3 C29 . . . . 88.3(2) ?
C26 Ru2 Ru3 C29 . . . . -82.1(5) ?
C27 Ru2 Ru3 C29 . . . . -1.7(2) ?
C25 Ru2 Ru3 C29 . . . . -179.1(2) ?
Ru1 Ru2 Ru3 C29 . . . . -89.09(17) ?
C28 Ru2 Ru3 Ru1 . . . . 177.43(15) ?
C26 Ru2 Ru3 Ru1 . . . . 7.0(5) ?
C27 Ru2 Ru3 Ru1 . . . . 87.44(13) ?
C25 Ru2 Ru3 Ru1 . . . . -90.00(13) ?
C23 Ru1 Ru3 C30 . . . . 177.7(4) ?
C24 Ru1 Ru3 C30 . . . . 87.7(2) ?
C22 Ru1 Ru3 C30 . . . . -89.3(2) ?
As1 Ru1 Ru3 C30 . . . . 0.93(16) ?
Ru2 Ru1 Ru3 C30 . . . . -177.67(16) ?
C23 Ru1 Ru3 C31 . . . . -93.0(4) ?
C24 Ru1 Ru3 C31 . . . . 176.95(18) ?
C22 Ru1 Ru3 C31 . . . . -0.02(18) ?
As1 Ru1 Ru3 C31 . . . . 90.16(14) ?
Ru2 Ru1 Ru3 C31 . . . . -88.44(14) ?
C23 Ru1 Ru3 C32 . . . . -6.1(5) ?
C24 Ru1 Ru3 C32 . . . . -96.1(4) ?
C22 Ru1 Ru3 C32 . . . . 86.9(4) ?
As1 Ru1 Ru3 C32 . . . . 177.1(4) ?
Ru2 Ru1 Ru3 C32 . . . . -1.5(4) ?
C23 Ru1 Ru3 C29 . . . . 87.9(4) ?
C24 Ru1 Ru3 C29 . . . . -2.1(2) ?
C22 Ru1 Ru3 C29 . . . . -179.1(2) ?
As1 Ru1 Ru3 C29 . . . . -88.88(17) ?
Ru2 Ru1 Ru3 C29 . . . . 92.52(17) ?
C23 Ru1 Ru3 Ru2 . . . . -4.6(3) ?
C24 Ru1 Ru3 Ru2 . . . . -94.61(12) ?
C22 Ru1 Ru3 Ru2 . . . . 88.42(13) ?
As1 Ru1 Ru3 Ru2 . . . . 178.60(2) ?
C23 Ru1 As1 C1 . . . . 93.0(2) ?
C24 Ru1 As1 C1 . . . . -175.5(2) ?
C22 Ru1 As1 C1 . . . . 3.6(2) ?
Ru2 Ru1 As1 C1 . . . . -83.48(17) ?
Ru3 Ru1 As1 C1 . . . . -88.53(15) ?
C23 Ru1 As1 C7 . . . . -26.0(2) ?
C24 Ru1 As1 C7 . . . . 65.6(2) ?
C22 Ru1 As1 C7 . . . . -115.3(2) ?
Ru2 Ru1 As1 C7 . . . . 157.54(16) ?
Ru3 Ru1 As1 C7 . . . . 152.49(15) ?
C23 Ru1 As1 C13 . . . . -145.2(2) ?
C24 Ru1 As1 C13 . . . . -53.6(2) ?
C22 Ru1 As1 C13 . . . . 125.5(2) ?
Ru2 Ru1 As1 C13 . . . . 38.38(18) ?
Ru3 Ru1 As1 C13 . . . . 33.32(16) ?
C7 As1 C1 C6 . . . . 2.4(4) ?
C13 As1 C1 C6 . . . . 107.8(4) ?
Ru1 As1 C1 C6 . . . . -121.3(3) ?
C7 As1 C1 C2 . . . . -174.9(3) ?
C13 As1 C1 C2 . . . . -69.5(4) ?
Ru1 As1 C1 C2 . . . . 61.5(4) ?
C6 C1 C2 C3 . . . . -0.6(7) ?
As1 C1 C2 C3 . . . . 176.8(4) ?
C1 C2 C3 C4 . . . . 1.6(7) ?
C2 C3 C4 C5 . . . . -0.7(7) ?
C2 C3 C4 C19 . . . . -179.7(5) ?
C3 C4 C5 C6 . . . . -1.3(7) ?
C19 C4 C5 C6 . . . . 177.7(5) ?
C2 C1 C6 C5 . . . . -1.3(6) ?
As1 C1 C6 C5 . . . . -178.6(3) ?
C4 C5 C6 C1 . . . . 2.3(7) ?
C1 As1 C7 C12 . . . . -74.5(4) ?
C13 As1 C7 C12 . . . . -179.6(4) ?
Ru1 As1 C7 C12 . . . . 51.4(4) ?
C1 As1 C7 C8 . . . . 109.7(4) ?
C13 As1 C7 C8 . . . . 4.6(4) ?
Ru1 As1 C7 C8 . . . . -124.4(3) ?
C12 C7 C8 C9 . . . . -0.3(7) ?
As1 C7 C8 C9 . . . . 175.5(3) ?
C7 C8 C9 C10 . . . . 0.1(7) ?
C8 C9 C10 C11 . . . . 0.2(7) ?
C8 C9 C10 C20 . . . . -179.8(5) ?
C9 C10 C11 C12 . . . . -0.4(7) ?
C20 C10 C11 C12 . . . . 179.6(5) ?
C10 C11 C12 C7 . . . . 0.3(7) ?
C8 C7 C12 C11 . . . . 0.1(7) ?
As1 C7 C12 C11 . . . . -175.8(4) ?
C1 As1 C13 C14 . . . . 173.4(4) ?
C7 As1 C13 C14 . . . . -79.8(4) ?
Ru1 As1 C13 C14 . . . . 44.6(4) ?
C1 As1 C13 C18 . . . . -6.3(4) ?
C7 As1 C13 C18 . . . . 100.5(4) ?
Ru1 As1 C13 C18 . . . . -135.1(3) ?
C18 C13 C14 C15 . . . . -0.2(7) ?
As1 C13 C14 C15 . . . . -179.9(3) ?
C13 C14 C15 C16 . . . . 0.8(7) ?
C14 C15 C16 C17 . . . . -0.6(7) ?
C14 C15 C16 C21 . . . . 178.9(5) ?
C15 C16 C17 C18 . . . . -0.1(7) ?
C21 C16 C17 C18 . . . . -179.6(5) ?
C14 C13 C18 C17 . . . . -0.5(7) ?
As1 C13 C18 C17 . . . . 179.2(3) ?
C16 C17 C18 C13 . . . . 0.7(7) ?
