#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008624.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_7008624
loop_
_publ_author_name
'McGrath, Thomas D.'
'Stone, F Gordon A'
'Sukcharoenphon, Kengkaj'
_publ_section_title
;
 Substitution, cage functionalization, and oxidation of the
 charge-compensated triruthenium monocarbollide cluster complex
 [1-SMe2-2,2-(CO)2-7,11-(mu-H)2-2,7,11-{Ru2(CO)6}-closo-2,1-RuCB10H8].
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2500
_journal_page_last               2507
_journal_paper_doi               10.1039/b505243b
_journal_year                    2005
_chemical_formula_moiety         'C28 H49 B10 O7 P Ru3 S C H2 Cl2'
_chemical_formula_sum            'C29 H51 B10 Cl2 O7 P Ru3 S'
_chemical_formula_weight         1056.94
_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-97
_cell_angle_alpha                107.28(2)
_cell_angle_beta                 100.15(2)
_cell_angle_gamma                94.40(2)
_cell_formula_units_Z            4
_cell_length_a                   11.878(4)
_cell_length_b                   19.443(8)
_cell_length_c                   19.706(7)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      2.63
_cell_volume                     4237(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2000)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2000)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker-Nonius X8 Apex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62894
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.82
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         27629
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0312P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                17069
_reflns_number_total             27629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505243b.txt
_cod_data_source_block           5
_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 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7008624
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.21373(2) 0.857292(13) 0.163712(14) 0.01175(5) Uani 1 1 d . . .
Ru2 Ru 0.07660(2) 0.969491(14) 0.160644(14) 0.01449(5) Uani 1 1 d D . .
Ru3 Ru 0.22654(2) 0.963347(13) 0.296907(14) 0.01186(5) Uani 1 1 d D A .
C1 C 0.3491(3) 0.82984(18) 0.09460(18) 0.0152(6) Uani 1 1 d . . .
B3 B 0.2431(3) 0.8727(2) 0.0586(2) 0.0153(7) Uani 1 1 d . . .
H3 H 0.1668 0.8434 0.0143 0.018 Uiso 1 1 calc R . .
B4 B 0.3848(4) 0.8777(2) 0.0383(2) 0.0200(7) Uani 1 1 d . . .
H4 H 0.3989 0.8520 -0.0179 0.024 Uiso 1 1 calc R . .
B5 B 0.4855(3) 0.8770(2) 0.1156(2) 0.0202(7) Uani 1 1 d . . .
H5 H 0.5655 0.8507 0.1102 0.024 Uiso 1 1 calc R . .
B6 B 0.4089(3) 0.8728(2) 0.1866(2) 0.0161(7) Uani 1 1 d . . .
H6 H 0.4412 0.8441 0.2262 0.019 Uiso 1 1 calc R . .
B7 B 0.2414(3) 0.9572(2) 0.1318(2) 0.0159(7) Uani 1 1 d . . .
H99 H 0.139(3) 1.018(2) 0.2539(18) 0.019 Uiso 1 1 d D . .
B8 B 0.3176(4) 0.9575(2) 0.0612(2) 0.0198(7) Uani 1 1 d . . .
H8 H 0.2863 0.9843 0.0197 0.024 Uiso 1 1 calc R . .
B9 B 0.4682(4) 0.9606(2) 0.0961(2) 0.0215(8) Uani 1 1 d . . .
H9 H 0.5365 0.9900 0.0784 0.026 Uiso 1 1 calc R . .
B10 B 0.4846(3) 0.9578(2) 0.1883(2) 0.0192(7) Uani 1 1 d . . .
H10 H 0.5642 0.9849 0.2308 0.023 Uiso 1 1 calc R . .
B11 B 0.3449(3) 0.9562(2) 0.2096(2) 0.0154(7) Uani 1 1 d . . .
H11 H 0.351(4) 1.002(2) 0.272(2) 0.019 Uiso 1 1 d . . .
B12 B 0.3800(4) 1.0083(2) 0.1538(2) 0.0191(7) Uani 1 1 d . . .
H12 H 0.3911 1.0692 0.1736 0.023 Uiso 1 1 calc R . .
C11 C 0.2119(3) 0.79770(18) 0.22473(19) 0.0171(6) Uani 1 1 d . . .
O11 O 0.2130(3) 0.76218(14) 0.26209(15) 0.0258(6) Uani 1 1 d . . .
C12 C 0.0619(3) 0.80963(18) 0.11626(19) 0.0175(6) Uani 1 1 d . . .
O12 O -0.0264(2) 0.77657(16) 0.08572(17) 0.0302(6) Uani 1 1 d . . .
C13 C 0.0122(3) 0.93731(19) 0.0594(2) 0.0206(7) Uani 1 1 d . . .
O13 O -0.0263(3) 0.91922(16) -0.00083(15) 0.0303(6) Uani 1 1 d . . .
C14 C -0.0747(3) 0.9495(2) 0.1878(2) 0.0265(8) Uani 1 1 d . . .
O14 O -0.1659(3) 0.9379(2) 0.1962(2) 0.0500(10) Uani 1 1 d . . .
C15 C 0.0870(4) 1.0665(2) 0.1615(2) 0.0267(8) Uani 1 1 d . . .
O15 O 0.0986(4) 1.12555(17) 0.16279(19) 0.0471(10) Uani 1 1 d . . .
C16 C 0.0921(3) 0.92042(19) 0.3156(2) 0.0190(7) Uani 1 1 d . . .
O16 O 0.0112(2) 0.89203(16) 0.32546(17) 0.0287(6) Uani 1 1 d . . .
C17 C 0.3259(3) 0.91949(18) 0.35316(19) 0.0185(6) Uani 1 1 d . . .
O17 O 0.3874(3) 0.89386(16) 0.38620(16) 0.0304(7) Uani 1 1 d . . .
S1 S 0.36254(8) 0.73535(5) 0.04837(5) 0.01785(16) Uani 1 1 d . . .
C21 C 0.3966(4) 0.6955(2) 0.1184(2) 0.0284(8) Uani 1 1 d . . .
H21A H 0.3357 0.7003 0.1465 0.043 Uiso 1 1 calc R . .
H21B H 0.4704 0.7204 0.1505 0.043 Uiso 1 1 calc R . .
H21C H 0.4025 0.6439 0.0968 0.043 Uiso 1 1 calc R . .
C22 C 0.2193(4) 0.6900(2) 0.0077(3) 0.0349(10) Uani 1 1 d . . .
H22A H 0.2210 0.6376 -0.0115 0.052 Uiso 1 1 calc R . .
H22B H 0.1869 0.7080 -0.0321 0.052 Uiso 1 1 calc R . .
H22C H 0.1713 0.6996 0.0442 0.052 Uiso 1 1 calc R . .
P1 P 0.24806(7) 1.07402(4) 0.39335(4) 0.01246(15) Uani 1 1 d . . .
C31A C 0.2272(4) 1.0707(2) 0.4849(2) 0.0233(7) Uani 0.842(7) 1 d P A 1
H31A H 0.1459 1.0805 0.4860 0.028 Uiso 0.842(7) 1 calc PR A 1
C32A C 0.2305(4) 0.9972(2) 0.4969(2) 0.0226(10) Uani 0.842(7) 1 d P A 1
H32A H 0.3100 0.9846 0.4995 0.027 Uiso 0.842(7) 1 calc PR A 1
H32B H 0.1789 0.9594 0.4554 0.027 Uiso 0.842(7) 1 calc PR A 1
C33A C 0.1914(5) 0.9991(3) 0.5681(3) 0.0357(10) Uani 0.842(7) 1 d P A 1
H33A H 0.1092 1.0066 0.5630 0.043 Uiso 0.842(7) 1 calc PR A 1
H33B H 0.1978 0.9516 0.5762 0.043 Uiso 0.842(7) 1 calc PR A 1
C34A C 0.2614(5) 1.0579(3) 0.6327(3) 0.0391(11) Uani 0.842(7) 1 d P A 1
H34A H 0.2290 1.0590 0.6759 0.047 Uiso 0.842(7) 1 calc PR A 1
H34B H 0.3415 1.0467 0.6420 0.047 Uiso 0.842(7) 1 calc PR A 1
C35A C 0.2638(5) 1.1313(3) 0.6227(2) 0.0277(11) Uani 0.842(7) 1 d P A 1
H35A H 0.3184 1.1671 0.6642 0.033 Uiso 0.842(7) 1 calc PR A 1
H35B H 0.1861 1.1465 0.6222 0.033 Uiso 0.842(7) 1 calc PR A 1
C36A C 0.3007(4) 1.1309(2) 0.5509(2) 0.0287(8) Uani 0.842(7) 1 d P A 1
H36A H 0.2932 1.1786 0.5436 0.034 Uiso 0.842(7) 1 calc PR A 1
H36B H 0.3829 1.1236 0.5548 0.034 Uiso 0.842(7) 1 calc PR A 1
C31B C 0.2272(4) 1.0707(2) 0.4849(2) 0.0233(7) Uani 0.158(7) 1 d PU A 2
H31B H 0.2820 1.0345 0.4873 0.028 Uiso 0.158(7) 1 calc PR A 2
C32B C 0.149(2) 1.0353(15) 0.4994(13) 0.026(5) Uani 0.158(7) 1 d PU A 2
H32C H 0.1111 0.9951 0.4549 0.031 Uiso 0.158(7) 1 calc PR A 2
H32D H 0.0898 1.0673 0.5130 0.031 Uiso 0.158(7) 1 calc PR A 2
C33B C 0.1914(5) 0.9991(3) 0.5681(3) 0.0357(10) Uani 0.158(7) 1 d PU A 2
H33C H 0.1228 0.9783 0.5812 0.043 Uiso 0.158(7) 1 calc PR A 2
H33D H 0.2381 0.9597 0.5517 0.043 Uiso 0.158(7) 1 calc PR A 2
C34B C 0.2614(5) 1.0579(3) 0.6327(3) 0.0391(11) Uani 0.158(7) 1 d PU A 2
H34C H 0.2078 1.0873 0.6581 0.047 Uiso 0.158(7) 1 calc PR A 2
H34D H 0.3024 1.0348 0.6665 0.047 Uiso 0.158(7) 1 calc PR A 2
C35B C 0.341(2) 1.1042(15) 0.6192(14) 0.028(5) Uani 0.158(7) 1 d PU A 2
H35C H 0.4102 1.0796 0.6122 0.033 Uiso 0.158(7) 1 calc PR A 2
H35D H 0.3651 1.1476 0.6629 0.033 Uiso 0.158(7) 1 calc PR A 2
C36B C 0.3007(4) 1.1309(2) 0.5509(2) 0.0287(8) Uani 0.158(7) 1 d PU A 2
H36C H 0.2555 1.1715 0.5652 0.034 Uiso 0.158(7) 1 calc PR A 2
H36D H 0.3699 1.1496 0.5368 0.034 Uiso 0.158(7) 1 calc PR A 2
C41 C 0.1421(3) 1.13439(18) 0.37277(18) 0.0147(6) Uani 1 1 d . A .
H41 H 0.1494 1.1391 0.3245 0.018 Uiso 1 1 calc R . .
C42 C 0.1605(3) 1.21212(19) 0.4259(2) 0.0206(7) Uani 1 1 d . . .
H42A H 0.1486 1.2106 0.4739 0.025 Uiso 1 1 calc R A .
H42B H 0.2409 1.2346 0.4321 0.025 Uiso 1 1 calc R . .
C43 C 0.0766(4) 1.2586(2) 0.3980(2) 0.0288(9) Uani 1 1 d . A .
H43A H 0.0883 1.3079 0.4339 0.035 Uiso 1 1 calc R . .
H43B H 0.0926 1.2634 0.3519 0.035 Uiso 1 1 calc R . .
C44 C -0.0475(4) 1.2243(2) 0.3857(2) 0.0306(9) Uani 1 1 d . . .
H44A H -0.0999 1.2532 0.3644 0.037 Uiso 1 1 calc R A .
H44B H -0.0662 1.2250 0.4329 0.037 Uiso 1 1 calc R . .
C45 C -0.0672(3) 1.1461(2) 0.3348(2) 0.0274(8) Uani 1 1 d . A .
H45A H -0.0566 1.1459 0.2861 0.033 Uiso 1 1 calc R . .
H45B H -0.1475 1.1243 0.3300 0.033 Uiso 1 1 calc R . .
C46 C 0.0168(3) 1.1001(2) 0.3636(2) 0.0206(7) Uani 1 1 d . . .
H46A H 0.0037 1.0500 0.3291 0.025 Uiso 1 1 calc R A .
H46B H 0.0031 1.0975 0.4109 0.025 Uiso 1 1 calc R . .
C51 C 0.3890(3) 1.12999(18) 0.40839(19) 0.0169(6) Uani 1 1 d . A .
H51 H 0.3930 1.1738 0.4515 0.020 Uiso 1 1 calc R . .
C52 C 0.4004(3) 1.1576(2) 0.3438(2) 0.0211(7) Uani 1 1 d . . .
H52A H 0.3966 1.1156 0.2999 0.025 Uiso 1 1 calc R A .
H52B H 0.3353 1.1845 0.3340 0.025 Uiso 1 1 calc R . .
C53 C 0.5140(3) 1.2073(2) 0.3599(3) 0.0304(9) Uani 1 1 d . A .
H53A H 0.5144 1.2518 0.4007 0.037 Uiso 1 1 calc R . .
H53B H 0.5213 1.2220 0.3167 0.037 Uiso 1 1 calc R . .
C54 C 0.6171(4) 1.1686(2) 0.3797(3) 0.0415(12) Uani 1 1 d . . .
H54A H 0.6210 1.1264 0.3375 0.050 Uiso 1 1 calc R A .
H54B H 0.6898 1.2025 0.3923 0.050 Uiso 1 1 calc R . .
C55 C 0.6033(3) 1.1431(2) 0.4440(3) 0.0380(11) Uani 1 1 d . A .
H55A H 0.6024 1.1857 0.4865 0.046 Uiso 1 1 calc R . .
H55B H 0.6700 1.1186 0.4569 0.046 Uiso 1 1 calc R . .
C56 C 0.4918(3) 1.0907(2) 0.4266(2) 0.0255(8) Uani 1 1 d . . .
H56A H 0.4850 1.0743 0.4688 0.031 Uiso 1 1 calc R A .
H56B H 0.4926 1.0475 0.3847 0.031 Uiso 1 1 calc R . .
Ru11 Ru 0.24802(2) 0.353573(13) 0.163230(13) 0.01145(5) Uani 1 1 d . . .
Ru12 Ru 0.10907(2) 0.464396(14) 0.155213(14) 0.01281(5) Uani 1 1 d D . .
Ru13 Ru 0.24939(2) 0.460014(13) 0.293795(13) 0.01075(5) Uani 1 1 d D . .
C101 C 0.3867(3) 0.32633(18) 0.09690(18) 0.0167(6) Uani 1 1 d . . .
B103 B 0.2839(3) 0.3682(2) 0.0588(2) 0.0170(7) Uani 1 1 d . . .
H103 H 0.2099 0.3381 0.0131 0.020 Uiso 1 1 calc R . .
B104 B 0.4272(4) 0.3751(2) 0.0422(2) 0.0205(7) Uani 1 1 d . . .
H104 H 0.4451 0.3498 -0.0131 0.025 Uiso 1 1 calc R . .
B105 B 0.5238(3) 0.3755(2) 0.1209(2) 0.0196(7) Uani 1 1 d . . .
H105 H 0.6049 0.3499 0.1173 0.023 Uiso 1 1 calc R . .
B106 B 0.4432(3) 0.3709(2) 0.1902(2) 0.0163(7) Uani 1 1 d . . .
H106 H 0.4741 0.3429 0.2308 0.020 Uiso 1 1 calc R . .
B107 B 0.2774(3) 0.4528(2) 0.1314(2) 0.0136(6) Uani 1 1 d . . .
H199 H 0.196(3) 0.512(2) 0.2450(18) 0.016 Uiso 1 1 d D . .
B108 B 0.3577(4) 0.4532(2) 0.0623(2) 0.0197(7) Uani 1 1 d . . .
H108 H 0.3279 0.4794 0.0199 0.024 Uiso 1 1 calc R . .
B109 B 0.5068(4) 0.4572(2) 0.1009(2) 0.0215(8) Uani 1 1 d . . .
H109 H 0.5768 0.4868 0.0847 0.026 Uiso 1 1 calc R . .
B110 B 0.5186(3) 0.4555(2) 0.1926(2) 0.0184(7) Uani 1 1 d . . .
H110 H 0.5962 0.4831 0.2366 0.022 Uiso 1 1 calc R . .
B111 B 0.3766(3) 0.45362(19) 0.2110(2) 0.0135(6) Uani 1 1 d . . .
H111 H 0.369(4) 0.494(2) 0.266(2) 0.016 Uiso 1 1 d . . .
B112 B 0.4160(3) 0.5052(2) 0.1553(2) 0.0179(7) Uani 1 1 d . . .
H112 H 0.4266 0.5661 0.1742 0.021 Uiso 1 1 calc R . .
C111 C 0.2477(3) 0.29514(19) 0.22579(19) 0.0177(6) Uani 1 1 d . . .
O111 O 0.2511(3) 0.25939(15) 0.26281(16) 0.0273(6) Uani 1 1 d . . .
C112 C 0.0973(3) 0.30315(18) 0.11543(19) 0.0173(6) Uani 1 1 d . . .
O112 O 0.0105(2) 0.26871(15) 0.08534(16) 0.0275(6) Uani 1 1 d . . .
C113 C 0.0472(3) 0.43090(18) 0.0536(2) 0.0195(7) Uani 1 1 d . . .
O113 O 0.0099(3) 0.41336(16) -0.00745(16) 0.0311(6) Uani 1 1 d . . .
C114 C -0.0451(3) 0.4487(2) 0.1816(2) 0.0215(7) Uani 1 1 d . . .
O114 O -0.1350(3) 0.4431(2) 0.19192(19) 0.0387(8) Uani 1 1 d . . .
C115 C 0.1292(3) 0.5598(2) 0.1525(2) 0.0243(8) Uani 1 1 d . . .
O115 O 0.1483(3) 0.61789(16) 0.15097(19) 0.0403(8) Uani 1 1 d . . .
C116 C 0.1129(3) 0.41252(18) 0.30525(19) 0.0166(6) Uani 1 1 d . . .
O116 O 0.0324(2) 0.38026(15) 0.30997(16) 0.0244(6) Uani 1 1 d . . .
C117 C 0.3435(3) 0.42151(18) 0.35721(18) 0.0167(6) Uani 1 1 d . . .
O117 O 0.4006(3) 0.40006(17) 0.39662(16) 0.0295(6) Uani 1 1 d . . .
S11 S 0.40344(8) 0.23249(5) 0.05243(5) 0.02000(17) Uani 1 1 d . . .
C121 C 0.4358(5) 0.1928(2) 0.1233(3) 0.0431(13) Uani 1 1 d . . .
H12A H 0.3706 0.1934 0.1477 0.065 Uiso 1 1 calc R . .
H12B H 0.5050 0.2208 0.1585 0.065 Uiso 1 1 calc R . .
H12C H 0.4494 0.1425 0.1025 0.065 Uiso 1 1 calc R . .
C122 C 0.2621(4) 0.1876(3) 0.0079(4) 0.0601(19) Uani 1 1 d . . .
H12D H 0.2653 0.1359 -0.0155 0.090 Uiso 1 1 calc R . .
H12E H 0.2302 0.2094 -0.0289 0.090 Uiso 1 1 calc R . .
H12F H 0.2128 0.1926 0.0436 0.090 Uiso 1 1 calc R . .
P11 P 0.25594(7) 0.57122(4) 0.38741(4) 0.01150(14) Uani 1 1 d . . .
C131 C 0.2669(3) 0.56253(18) 0.47974(17) 0.0152(6) Uani 1 1 d . . .
H131 H 0.3468 0.5510 0.4929 0.018 Uiso 1 1 calc R . .
C132 C 0.1873(3) 0.49851(19) 0.48459(19) 0.0188(6) Uani 1 1 d . . .
H13A H 0.1059 0.5076 0.4758 0.023 Uiso 1 1 calc R . .
H13B H 0.1945 0.4532 0.4469 0.023 Uiso 1 1 calc R . .
C133 C 0.2207(3) 0.4899(2) 0.5598(2) 0.0223(7) Uani 1 1 d . . .
H13C H 0.3000 0.4770 0.5665 0.027 Uiso 1 1 calc R . .
H13D H 0.1680 0.4494 0.5627 0.027 Uiso 1 1 calc R . .
C134 C 0.2157(4) 0.5593(2) 0.6218(2) 0.0282(8) Uani 1 1 d . . .
H13E H 0.1350 0.5697 0.6188 0.034 Uiso 1 1 calc R . .
H13F H 0.2429 0.5520 0.6693 0.034 Uiso 1 1 calc R . .
C135 C 0.2912(4) 0.6234(2) 0.6161(2) 0.0253(8) Uani 1 1 d . . .
H13G H 0.3732 0.6158 0.6259 0.030 Uiso 1 1 calc R . .
H13H H 0.2820 0.6684 0.6535 0.030 Uiso 1 1 calc R . .
C136 C 0.2601(3) 0.63267(19) 0.54125(19) 0.0205(7) Uani 1 1 d . . .
H13I H 0.3136 0.6732 0.5390 0.025 Uiso 1 1 calc R . .
H13J H 0.1809 0.6456 0.5337 0.025 Uiso 1 1 calc R . .
C141 C 0.1346(3) 0.62202(17) 0.36760(17) 0.0134(6) Uani 1 1 d . . .
H141 H 0.1297 0.6207 0.3160 0.016 Uiso 1 1 calc R . .
C142 C 0.0173(3) 0.58277(19) 0.36852(19) 0.0172(6) Uani 1 1 d . . .
H14A H 0.0099 0.5307 0.3400 0.021 Uiso 1 1 calc R . .
H14B H 0.0131 0.5862 0.4191 0.021 Uiso 1 1 calc R . .
C143 C -0.0817(3) 0.6172(2) 0.3360(2) 0.0213(7) Uani 1 1 d . . .
H14C H -0.1564 0.5920 0.3374 0.026 Uiso 1 1 calc R . .
H14D H -0.0798 0.6113 0.2846 0.026 Uiso 1 1 calc R . .
C144 C -0.0716(3) 0.6984(2) 0.3784(2) 0.0251(8) Uani 1 1 d . . .
H14E H -0.1341 0.7200 0.3552 0.030 Uiso 1 1 calc R . .
H14F H -0.0809 0.7041 0.4287 0.030 Uiso 1 1 calc R . .
C145 C 0.0452(3) 0.7384(2) 0.3804(2) 0.0248(8) Uani 1 1 d . . .
H14G H 0.0513 0.7899 0.4104 0.030 Uiso 1 1 calc R . .
H14H H 0.0505 0.7372 0.3305 0.030 Uiso 1 1 calc R . .
C146 C 0.1463(3) 0.70404(19) 0.4120(2) 0.0206(7) Uani 1 1 d . . .
H14I H 0.1460 0.7094 0.4635 0.025 Uiso 1 1 calc R . .
H14J H 0.2205 0.7295 0.4099 0.025 Uiso 1 1 calc R . .
C151 C 0.3847(3) 0.63621(18) 0.39729(18) 0.0148(6) Uani 1 1 d . . .
H151 H 0.3827 0.6814 0.4376 0.018 Uiso 1 1 calc R . .
C152 C 0.4988(3) 0.60707(18) 0.41695(19) 0.0172(6) Uani 1 1 d . . .
H15A H 0.5044 0.5988 0.4646 0.021 Uiso 1 1 calc R . .
H15B H 0.5002 0.5600 0.3800 0.021 Uiso 1 1 calc R . .
C153 C 0.6020(3) 0.6615(2) 0.4205(2) 0.0221(7) Uani 1 1 d . . .
H15C H 0.6031 0.7075 0.4597 0.027 Uiso 1 1 calc R . .
H15D H 0.6745 0.6416 0.4324 0.027 Uiso 1 1 calc R . .
C154 C 0.5964(3) 0.6773(2) 0.3487(2) 0.0241(7) Uani 1 1 d . . .
H15E H 0.5977 0.6319 0.3094 0.029 Uiso 1 1 calc R . .
H15F H 0.6641 0.7123 0.3525 0.029 Uiso 1 1 calc R . .
C155 C 0.4852(3) 0.70908(19) 0.3309(2) 0.0216(7) Uani 1 1 d . . .
H15G H 0.4866 0.7561 0.3688 0.026 Uiso 1 1 calc R . .
H15H H 0.4801 0.7183 0.2838 0.026 Uiso 1 1 calc R . .
C156 C 0.3796(3) 0.65678(19) 0.32707(19) 0.0176(6) Uani 1 1 d . . .
H15I H 0.3739 0.6120 0.2856 0.021 Uiso 1 1 calc R . .
H15J H 0.3092 0.6796 0.3181 0.021 Uiso 1 1 calc R . .
C100 C 0.8113(5) 0.1742(3) 0.1527(3) 0.0515(14) Uani 1 1 d D . .
H10A H 0.8090 0.1585 0.0998 0.062 Uiso 1 1 calc R . .
H10B H 0.8907 0.1734 0.1780 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.77662(16) 0.26365(9) 0.18034(12) 0.0709(5) Uani 1 1 d D . .
Cl2 Cl 0.71502(16) 0.11345(10) 0.17195(11) 0.0757(6) Uani 1 1 d D . .
C201 C -0.2768(9) 0.6394(5) 0.1543(5) 0.055(3) Uani 0.763(4) 1 d PD B 3
H20A H -0.2989 0.6159 0.1892 0.066 Uiso 0.763(4) 1 calc PR B 3
H20B H -0.3327 0.6178 0.1075 0.066 Uiso 0.763(4) 1 calc PR B 3
Cl3 Cl -0.1378(2) 0.62215(17) 0.14189(13) 0.0823(11) Uani 0.763(4) 1 d PD B 3
Cl4 Cl -0.2837(2) 0.73333(14) 0.18727(14) 0.0639(7) Uani 0.763(4) 1 d PD B 3
C202 C -0.186(2) 0.6876(9) 0.1598(12) 0.068(10) Uani 0.237(4) 1 d PD B 4
H20C H -0.1724 0.6716 0.1098 0.082 Uiso 0.237(4) 1 calc PR B 4
H20D H -0.1119 0.6949 0.1944 0.082 Uiso 0.237(4) 1 calc PR B 4
Cl5 Cl -0.2483(8) 0.7702(4) 0.1757(5) 0.073(3) Uani 0.237(4) 1 d PD B 4
Cl6 Cl -0.2836(11) 0.6222(6) 0.1716(6) 0.076(3) Uani 0.237(4) 1 d PD B 4
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'
S S 0.1246 0.1234 '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'
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
C12 Ru1 C11 86.62(15) . . ?
C12 Ru1 B11 151.85(14) . . ?
C11 Ru1 B11 114.18(15) . . ?
C12 Ru1 B7 107.72(14) . . ?
C11 Ru1 B7 159.01(14) . . ?
B11 Ru1 B7 47.48(14) . . ?
C12 Ru1 B3 89.89(15) . . ?
C11 Ru1 B3 149.72(13) . . ?
B11 Ru1 B3 81.13(14) . . ?
B7 Ru1 B3 48.38(13) . . ?
C12 Ru1 B6 156.38(14) . . ?
C11 Ru1 B6 91.22(15) . . ?
B11 Ru1 B6 47.67(14) . . ?
B7 Ru1 B6 81.60(14) . . ?
B3 Ru1 B6 80.22(14) . . ?
C12 Ru1 C1 114.25(14) . . ?
C11 Ru1 C1 110.72(13) . . ?
B11 Ru1 C1 77.32(13) . . ?
B7 Ru1 C1 77.90(13) . . ?
B3 Ru1 C1 44.68(12) . . ?
B6 Ru1 C1 45.18(13) . . ?
C12 Ru1 Ru3 114.40(11) . . ?
C11 Ru1 Ru3 79.95(11) . . ?
B11 Ru1 Ru3 55.55(10) . . ?
B7 Ru1 Ru3 80.14(10) . . ?
B3 Ru1 Ru3 128.23(10) . . ?
B6 Ru1 Ru3 88.27(10) . . ?
C1 Ru1 Ru3 130.64(9) . . ?
C12 Ru1 Ru2 74.27(10) . . ?
C11 Ru1 Ru2 125.96(10) . . ?
B11 Ru1 Ru2 78.03(10) . . ?
B7 Ru1 Ru2 48.38(10) . . ?
B3 Ru1 Ru2 81.51(9) . . ?
B6 Ru1 Ru2 124.58(10) . . ?
C1 Ru1 Ru2 123.27(8) . . ?
Ru3 Ru1 Ru2 64.32(3) . . ?
H99 Ru2 C15 78.1(12) . . ?
H99 Ru2 C13 168.4(12) . . ?
C15 Ru2 C13 90.39(15) . . ?
H99 Ru2 C14 89.7(13) . . ?
C15 Ru2 C14 105.20(18) . . ?
C13 Ru2 C14 93.76(17) . . ?
H99 Ru2 B7 93.3(13) . . ?
C15 Ru2 B7 92.47(17) . . ?
C13 Ru2 B7 86.75(15) . . ?
C14 Ru2 B7 162.32(15) . . ?
H99 Ru2 Ru1 90.9(11) . . ?
C15 Ru2 Ru1 141.58(14) . . ?
C13 Ru2 Ru1 98.06(10) . . ?
C14 Ru2 Ru1 111.50(12) . . ?
B7 Ru2 Ru1 51.08(10) . . ?
H99 Ru2 Ru3 34.3(11) . . ?
C15 Ru2 Ru3 108.57(12) . . ?
C13 Ru2 Ru3 155.18(10) . . ?
C14 Ru2 Ru3 96.40(12) . . ?
B7 Ru2 Ru3 76.83(10) . . ?
Ru1 Ru2 Ru3 57.13(2) . . ?
H11 Ru3 H99 88.7(18) . . ?
H11 Ru3 C16 175.8(14) . . ?
H99 Ru3 C16 89.3(13) . . ?
H11 Ru3 C17 89.5(13) . . ?
H99 Ru3 C17 171.7(12) . . ?
C16 Ru3 C17 93.03(15) . . ?
H11 Ru3 P1 87.2(13) . . ?
H99 Ru3 P1 78.3(12) . . ?
C16 Ru3 P1 96.02(12) . . ?
C17 Ru3 P1 93.53(11) . . ?
H11 Ru3 B11 31.6(14) . . ?
H99 Ru3 B11 88.5(13) . . ?
C16 Ru3 B11 144.62(15) . . ?
C17 Ru3 B11 94.20(14) . . ?
P1 Ru3 B11 117.99(10) . . ?
H11 Ru3 Ru1 81.8(14) . . ?
H99 Ru3 Ru1 91.7(12) . . ?
C16 Ru3 Ru1 94.57(12) . . ?
C17 Ru3 Ru1 96.12(11) . . ?
P1 Ru3 Ru1 165.25(2) . . ?
B11 Ru3 Ru1 50.23(9) . . ?
H11 Ru3 Ru2 89.7(14) . . ?
H99 Ru3 Ru2 33.6(12) . . ?
C16 Ru3 Ru2 86.57(11) . . ?
C17 Ru3 Ru2 154.48(10) . . ?
P1 Ru3 Ru2 111.89(4) . . ?
B11 Ru3 Ru2 72.51(10) . . ?
Ru1 Ru3 Ru2 58.55(3) . . ?
B5 C1 B3 113.9(3) . . ?
B5 C1 B4 61.7(2) . . ?
B3 C1 B4 62.7(2) . . ?
B5 C1 B6 63.2(2) . . ?
B3 C1 B6 114.2(2) . . ?
B4 C1 B6 114.1(3) . . ?
B5 C1 S1 106.0(2) . . ?
B3 C1 S1 120.9(2) . . ?
B4 C1 S1 105.3(2) . . ?
B6 C1 S1 122.3(2) . . ?
B5 C1 Ru1 124.4(2) . . ?
B3 C1 Ru1 67.07(16) . . ?
B4 C1 Ru1 124.2(2) . . ?
B6 C1 Ru1 66.86(17) . . ?
S1 C1 Ru1 120.64(17) . . ?
C1 B3 B8 104.7(3) . . ?
C1 B3 B4 58.8(2) . . ?
B8 B3 B4 59.2(2) . . ?
C1 B3 B7 105.3(2) . . ?
B8 B3 B7 59.0(2) . . ?
B4 B3 B7 106.5(3) . . ?
C1 B3 Ru1 68.25(16) . . ?
B8 B3 Ru1 119.0(2) . . ?
B4 B3 Ru1 121.7(2) . . ?
B7 B3 Ru1 65.00(17) . . ?
C1 B4 B5 58.8(2) . . ?
C1 B4 B9 106.2(3) . . ?
B5 B4 B9 60.9(2) . . ?
C1 B4 B8 105.2(3) . . ?
B5 B4 B8 108.8(3) . . ?
B9 B4 B8 60.6(2) . . ?
C1 B4 B3 58.5(2) . . ?
B5 B4 B3 108.0(3) . . ?
B9 B4 B3 109.1(3) . . ?
B8 B4 B3 60.2(2) . . ?
C1 B5 B4 59.5(2) . . ?
C1 B5 B10 105.7(3) . . ?
B4 B5 B10 108.5(3) . . ?
C1 B5 B9 105.8(3) . . ?
B4 B5 B9 59.7(2) . . ?
B10 B5 B9 60.7(2) . . ?
C1 B5 B6 59.1(2) . . ?
B4 B5 B6 109.0(3) . . ?
B10 B5 B6 60.3(2) . . ?
B9 B5 B6 109.1(3) . . ?
C1 B6 B10 103.6(3) . . ?
C1 B6 B11 104.5(2) . . ?
B10 B6 B11 59.0(2) . . ?
C1 B6 B5 57.7(2) . . ?
B10 B6 B5 59.1(2) . . ?
B11 B6 B5 105.8(3) . . ?
C1 B6 Ru1 67.96(17) . . ?
B10 B6 Ru1 118.8(2) . . ?
B11 B6 Ru1 65.11(17) . . ?
B5 B6 Ru1 120.5(2) . . ?
B12 B7 B8 60.3(2) . . ?
B12 B7 B11 60.0(2) . . ?
B8 B7 B11 107.7(3) . . ?
B12 B7 B3 107.3(3) . . ?
B8 B7 B3 59.2(2) . . ?
B11 B7 B3 106.7(2) . . ?
B12 B7 Ru2 138.4(2) . . ?
B8 B7 Ru2 142.7(2) . . ?
B11 B7 Ru2 109.2(2) . . ?
B3 B7 Ru2 114.2(2) . . ?
B12 B7 Ru1 120.8(2) . . ?
B8 B7 Ru1 120.6(2) . . ?
B11 B7 Ru1 66.05(17) . . ?
B3 B7 Ru1 66.62(16) . . ?
Ru2 B7 Ru1 80.54(14) . . ?
B4 B8 B12 107.7(3) . . ?
B4 B8 B7 109.8(3) . . ?
B12 B8 B7 59.3(2) . . ?
B4 B8 B9 59.6(2) . . ?
B12 B8 B9 59.9(2) . . ?
B7 B8 B9 108.4(3) . . ?
B4 B8 B3 60.6(2) . . ?
B12 B8 B3 108.5(3) . . ?
B7 B8 B3 61.8(2) . . ?
B9 B8 B3 108.6(3) . . ?
B4 B9 B12 107.8(3) . . ?
B4 B9 B8 59.8(2) . . ?
B12 B9 B8 60.0(2) . . ?
B4 B9 B5 59.4(2) . . ?
B12 B9 B5 107.4(3) . . ?
B8 B9 B5 107.0(3) . . ?
B4 B9 B10 107.2(3) . . ?
B12 B9 B10 60.3(2) . . ?
B8 B9 B10 107.7(3) . . ?
B5 B9 B10 59.4(2) . . ?
B11 B10 B5 108.4(3) . . ?
B11 B10 B12 59.5(2) . . ?
B5 B10 B12 107.0(3) . . ?
B11 B10 B6 60.7(2) . . ?
B5 B10 B6 60.7(2) . . ?
B12 B10 B6 108.1(3) . . ?
B11 B10 B9 107.5(3) . . ?
B5 B10 B9 59.9(2) . . ?
B12 B10 B9 59.2(2) . . ?
B6 B10 B9 108.8(3) . . ?
H11 B11 B12 105.9(18) . . ?
H11 B11 B10 109(2) . . ?
B12 B11 B10 60.9(2) . . ?
H11 B11 B7 121.4(19) . . ?
B12 B11 B7 59.3(2) . . ?
B10 B11 B7 108.6(3) . . ?
H11 B11 B6 128.4(18) . . ?
B12 B11 B6 109.0(3) . . ?
B10 B11 B6 60.4(2) . . ?
B7 B11 B6 108.9(3) . . ?
H11 B11 Ru1 122.4(19) . . ?
B12 B11 Ru1 120.6(2) . . ?
B10 B11 Ru1 122.0(2) . . ?
B7 B11 Ru1 66.46(18) . . ?
B6 B11 Ru1 67.22(17) . . ?
H11 B11 Ru3 48.3(19) . . ?
B12 B11 Ru3 136.9(2) . . ?
B10 B11 Ru3 149.6(2) . . ?
B7 B11 Ru3 101.4(2) . . ?
B6 B11 Ru3 113.9(2) . . ?
Ru1 B11 Ru3 74.23(12) . . ?
B7 B12 B11 60.7(2) . . ?
B7 B12 B9 109.4(3) . . ?
B11 B12 B9 108.6(3) . . ?
B7 B12 B8 60.4(2) . . ?
B11 B12 B8 108.3(3) . . ?
B9 B12 B8 60.1(2) . . ?
B7 B12 B10 108.8(3) . . ?
B11 B12 B10 59.6(2) . . ?
B9 B12 B10 60.5(2) . . ?
B8 B12 B10 108.0(3) . . ?
O11 C11 Ru1 178.7(4) . . ?
O12 C12 Ru1 175.3(3) . . ?
O13 C13 Ru2 179.0(3) . . ?
O14 C14 Ru2 172.9(4) . . ?
O15 C15 Ru2 176.9(4) . . ?
O16 C16 Ru3 177.6(3) . . ?
O17 C17 Ru3 178.3(4) . . ?
C21 S1 C22 99.8(2) . . ?
C21 S1 C1 105.51(17) . . ?
C22 S1 C1 106.43(17) . . ?
C51 P1 C41 103.13(15) . . ?
C51 P1 C31A 107.00(17) . . ?
C41 P1 C31A 102.10(16) . . ?
C51 P1 Ru3 112.18(11) . . ?
C41 P1 Ru3 112.05(11) . . ?
C31A P1 Ru3 118.83(12) . . ?
C32A C31A C36A 110.4(3) . . ?
C32A C31A P1 115.9(3) . . ?
C36A C31A P1 115.8(3) . . ?
C31A C32A C33A 110.2(3) . . ?
C34A C33A C32A 112.6(4) . . ?
C35A C34A C33A 112.6(4) . . ?
C34A C35A C36A 111.6(4) . . ?
C31A C36A C35A 112.0(3) . . ?
C42 C41 C46 108.9(3) . . ?
C42 C41 P1 116.3(2) . . ?
C46 C41 P1 111.9(2) . . ?
C43 C42 C41 111.0(3) . . ?
C44 C43 C42 110.7(3) . . ?
C43 C44 C45 111.2(3) . . ?
C44 C45 C46 111.3(3) . . ?
C45 C46 C41 109.7(3) . . ?
C56 C51 C52 110.3(3) . . ?
C56 C51 P1 112.7(2) . . ?
C52 C51 P1 112.4(2) . . ?
C53 C52 C51 111.0(3) . . ?
C52 C53 C54 110.9(3) . . ?
C55 C54 C53 109.5(4) . . ?
C54 C55 C56 111.3(4) . . ?
C55 C56 C51 108.8(3) . . ?
C112 Ru11 C111 86.34(15) . . ?
C112 Ru11 B107 109.53(14) . . ?
C111 Ru11 B107 158.02(15) . . ?
C112 Ru11 B111 152.82(13) . . ?
C111 Ru11 B111 112.82(14) . . ?
B107 Ru11 B111 47.31(13) . . ?
C112 Ru11 B106 156.62(14) . . ?
C111 Ru11 B106 89.75(14) . . ?
B107 Ru11 B106 81.36(14) . . ?
B111 Ru11 B106 47.74(13) . . ?
C112 Ru11 B103 91.73(15) . . ?
C111 Ru11 B103 149.26(14) . . ?
B107 Ru11 B103 48.63(14) . . ?
B111 Ru11 B103 81.29(14) . . ?
B106 Ru11 B103 80.01(14) . . ?
C112 Ru11 C101 114.69(14) . . ?
C111 Ru11 C101 109.89(13) . . ?
B107 Ru11 C101 77.94(13) . . ?
B111 Ru11 C101 78.00(13) . . ?
B106 Ru11 C101 45.76(13) . . ?
B103 Ru11 C101 44.13(12) . . ?
C112 Ru11 Ru13 112.79(11) . . ?
C111 Ru11 Ru13 79.89(11) . . ?
B107 Ru11 Ru13 79.92(10) . . ?
B111 Ru11 Ru13 55.90(10) . . ?
B106 Ru11 Ru13 89.10(10) . . ?
B103 Ru11 Ru13 128.33(10) . . ?
C101 Ru11 Ru13 131.95(9) . . ?
C112 Ru11 Ru12 75.06(10) . . ?
C111 Ru11 Ru12 127.06(10) . . ?
B107 Ru11 Ru12 48.35(10) . . ?
B111 Ru11 Ru12 77.93(9) . . ?
B106 Ru11 Ru12 124.47(10) . . ?
B103 Ru11 Ru12 81.54(10) . . ?
C101 Ru11 Ru12 122.98(8) . . ?
Ru13 Ru11 Ru12 63.76(3) . . ?
H199 Ru12 C115 78.5(11) . . ?
H199 Ru12 C113 164.2(12) . . ?
C115 Ru12 C113 89.84(15) . . ?
H199 Ru12 C114 99.6(13) . . ?
C115 Ru12 C114 106.91(16) . . ?
C113 Ru12 C114 93.97(15) . . ?
H199 Ru12 B107 80.9(13) . . ?
C115 Ru12 B107 88.60(16) . . ?
C113 Ru12 B107 88.25(15) . . ?
C114 Ru12 B107 164.32(14) . . ?
H199 Ru12 Ru11 83.4(11) . . ?
C115 Ru12 Ru11 137.60(13) . . ?
C113 Ru12 Ru11 98.68(10) . . ?
C114 Ru12 Ru11 113.74(11) . . ?
B107 Ru12 Ru11 50.61(9) . . ?
H199 Ru12 Ru13 30.4(11) . . ?
C115 Ru12 Ru13 108.35(12) . . ?
C113 Ru12 Ru13 155.84(10) . . ?
C114 Ru12 Ru13 95.67(11) . . ?
B107 Ru12 Ru13 76.76(10) . . ?
Ru11 Ru12 Ru13 57.16(2) . . ?
H199 Ru13 H111 75.2(19) . . ?
H199 Ru13 C116 101.4(14) . . ?
H111 Ru13 C116 169.4(14) . . ?
H199 Ru13 C117 164.6(13) . . ?
H111 Ru13 C117 92.4(13) . . ?
C116 Ru13 C117 92.38(15) . . ?
H199 Ru13 P11 79.3(13) . . ?
H111 Ru13 P11 92.3(13) . . ?
C116 Ru13 P11 97.00(11) . . ?
C117 Ru13 P11 92.31(11) . . ?
H199 Ru13 B111 77.1(14) . . ?
H111 Ru13 B111 27.4(14) . . ?
C116 Ru13 B111 142.38(14) . . ?
C117 Ru13 B111 96.17(13) . . ?
P11 Ru13 B111 119.08(9) . . ?
H199 Ru13 Ru11 87.7(13) . . ?
H111 Ru13 Ru11 77.7(14) . . ?
C116 Ru13 Ru11 92.24(11) . . ?
C117 Ru13 Ru11 98.78(11) . . ?
P11 Ru13 Ru11 165.26(2) . . ?
B111 Ru13 Ru11 50.28(9) . . ?
H199 Ru13 Ru12 33.2(13) . . ?
H111 Ru13 Ru12 86.4(14) . . ?
C116 Ru13 Ru12 85.58(11) . . ?
C117 Ru13 Ru12 157.59(10) . . ?
P11 Ru13 Ru12 110.10(3) . . ?
B111 Ru13 Ru12 72.91(9) . . ?
Ru11 Ru13 Ru12 59.08(3) . . ?
B103 C101 B104 62.7(2) . . ?
B103 C101 B105 113.1(3) . . ?
B104 C101 B105 60.8(2) . . ?
B103 C101 B106 113.9(3) . . ?
B104 C101 B106 112.8(3) . . ?
B105 C101 B106 62.7(2) . . ?
B103 C101 S11 121.3(2) . . ?
B104 C101 S11 105.9(2) . . ?
B105 C101 S11 106.2(2) . . ?
B106 C101 S11 122.4(2) . . ?
B103 C101 Ru11 67.59(17) . . ?
B104 C101 Ru11 124.2(2) . . ?
B105 C101 Ru11 123.6(2) . . ?
B106 C101 Ru11 66.62(17) . . ?
S11 C101 Ru11 121.01(18) . . ?
C101 B103 B108 105.3(3) . . ?
C101 B103 B104 59.4(2) . . ?
B108 B103 B104 58.9(2) . . ?
C101 B103 B107 105.4(3) . . ?
B108 B103 B107 59.2(2) . . ?
B104 B103 B107 106.2(3) . . ?
C101 B103 Ru11 68.27(17) . . ?
B108 B103 Ru11 118.8(2) . . ?
B104 B103 Ru11 121.9(2) . . ?
B107 B103 Ru11 64.37(16) . . ?
C101 B104 B109 106.5(3) . . ?
C101 B104 B105 59.6(2) . . ?
B109 B104 B105 60.4(2) . . ?
C101 B104 B108 105.4(3) . . ?
B109 B104 B108 61.1(2) . . ?
B105 B104 B108 109.1(3) . . ?
C101 B104 B103 57.9(2) . . ?
B109 B104 B103 109.4(3) . . ?
B105 B104 B103 108.1(3) . . ?
B108 B104 B103 60.4(2) . . ?
C101 B105 B104 59.6(2) . . ?
C101 B105 B109 105.9(3) . . ?
B104 B105 B109 59.7(2) . . ?
C101 B105 B110 105.9(3) . . ?
B104 B105 B110 108.8(3) . . ?
B109 B105 B110 61.0(2) . . ?
C101 B105 B106 59.4(2) . . ?
B104 B105 B106 109.1(3) . . ?
B109 B105 B106 108.9(3) . . ?
B110 B105 B106 59.8(2) . . ?
C101 B106 B110 103.9(3) . . ?
C101 B106 B111 104.6(2) . . ?
B110 B106 B111 59.3(2) . . ?
C101 B106 B105 57.9(2) . . ?
B110 B106 B105 58.9(2) . . ?
B111 B106 B105 105.9(3) . . ?
C101 B106 Ru11 67.61(17) . . ?
B110 B106 Ru11 119.1(2) . . ?
B111 B106 Ru11 65.11(16) . . ?
B105 B106 Ru11 120.3(2) . . ?
B112 B107 B111 60.3(2) . . ?
B112 B107 B108 60.1(2) . . ?
B111 B107 B108 108.0(3) . . ?
B112 B107 B103 106.8(3) . . ?
B111 B107 B103 107.4(2) . . ?
B108 B107 B103 58.7(2) . . ?
B112 B107 Ru12 138.5(2) . . ?
B111 B107 Ru12 109.6(2) . . ?
B108 B107 Ru12 141.7(2) . . ?
B103 B107 Ru12 114.4(2) . . ?
B112 B107 Ru11 121.3(2) . . ?
B111 B107 Ru11 66.51(16) . . ?
B108 B107 Ru11 120.7(2) . . ?
B103 B107 Ru11 67.00(16) . . ?
Ru12 B107 Ru11 81.04(12) . . ?
B104 B108 B109 59.2(2) . . ?
B104 B108 B103 60.6(2) . . ?
B109 B108 B103 108.0(3) . . ?
B104 B108 B112 107.4(3) . . ?
B109 B108 B112 59.5(2) . . ?
B103 B108 B112 108.9(3) . . ?
B104 B108 B107 109.8(3) . . ?
B109 B108 B107 107.6(3) . . ?
B103 B108 B107 62.0(2) . . ?
B112 B108 B107 59.4(2) . . ?
B104 B109 B105 59.9(2) . . ?
B104 B109 B112 108.5(3) . . ?
B105 B109 B112 108.5(3) . . ?
B104 B109 B108 59.7(2) . . ?
B105 B109 B108 107.6(3) . . ?
B112 B109 B108 60.4(2) . . ?
B104 B109 B110 108.1(3) . . ?
B105 B109 B110 59.9(2) . . ?
B112 B109 B110 60.6(2) . . ?
B108 B109 B110 108.3(3) . . ?
B105 B110 B111 109.0(3) . . ?
B105 B110 B106 61.2(2) . . ?
B111 B110 B106 60.9(2) . . ?
B105 B110 B109 59.1(2) . . ?
B111 B110 B109 107.5(3) . . ?
B106 B110 B109 108.5(3) . . ?
B105 B110 B112 106.6(3) . . ?
B111 B110 B112 59.8(2) . . ?
B106 B110 B112 108.4(3) . . ?
B109 B110 B112 59.0(2) . . ?
H111 B111 B107 118(2) . . ?
H111 B111 B110 115(2) . . ?
B107 B111 B110 108.5(3) . . ?
H111 B111 B112 108(2) . . ?
B107 B111 B112 59.7(2) . . ?
B110 B111 B112 60.6(2) . . ?
H111 B111 B106 131(2) . . ?
B107 B111 B106 108.5(3) . . ?
B110 B111 B106 59.8(2) . . ?
B112 B111 B106 108.2(3) . . ?
H111 B111 Ru11 118(2) . . ?
B107 B111 Ru11 66.18(17) . . ?
B110 B111 Ru11 121.3(2) . . ?
B112 B111 Ru11 120.5(2) . . ?
B106 B111 Ru11 67.15(17) . . ?
H111 B111 Ru13 44(2) . . ?
B107 B111 Ru13 100.6(2) . . ?
B110 B111 Ru13 150.7(2) . . ?
B112 B111 Ru13 137.1(2) . . ?
B106 B111 Ru13 114.4(2) . . ?
Ru11 B111 Ru13 73.82(11) . . ?
B109 B112 B107 109.0(3) . . ?
B109 B112 B111 108.5(3) . . ?
B107 B112 B111 60.0(2) . . ?
B109 B112 B108 60.1(2) . . ?
B107 B112 B108 60.5(2) . . ?
B111 B112 B108 108.2(3) . . ?
B109 B112 B110 60.4(2) . . ?
B107 B112 B110 108.0(3) . . ?
B111 B112 B110 59.7(2) . . ?
B108 B112 B110 108.0(3) . . ?
O111 C111 Ru11 177.6(3) . . ?
O112 C112 Ru11 175.3(3) . . ?
O113 C113 Ru12 177.5(3) . . ?
O114 C114 Ru12 173.7(4) . . ?
O115 C115 Ru12 176.0(4) . . ?
O116 C116 Ru13 176.1(3) . . ?
O117 C117 Ru13 178.3(3) . . ?
C122 S11 C121 101.6(3) . . ?
C122 S11 C101 105.75(19) . . ?
C121 S11 C101 105.95(19) . . ?
C151 P11 C141 102.85(15) . . ?
C151 P11 C131 103.81(16) . . ?
C141 P11 C131 109.86(15) . . ?
C151 P11 Ru13 111.78(11) . . ?
C141 P11 Ru13 112.94(11) . . ?
C131 P11 Ru13 114.59(11) . . ?
C132 C131 C136 109.6(3) . . ?
C132 C131 P11 115.6(2) . . ?
C136 C131 P11 116.2(2) . . ?
C133 C132 C131 109.7(3) . . ?
C132 C133 C134 112.9(3) . . ?
C135 C134 C133 110.0(3) . . ?
C134 C135 C136 111.8(3) . . ?
C135 C136 C131 111.9(3) . . ?
C142 C141 C146 109.8(3) . . ?
C142 C141 P11 112.2(2) . . ?
C146 C141 P11 118.0(2) . . ?
C143 C142 C141 110.2(3) . . ?
C142 C143 C144 110.9(3) . . ?
C145 C144 C143 110.8(3) . . ?
C144 C145 C146 111.8(3) . . ?
C145 C146 C141 109.8(3) . . ?
C152 C151 C156 110.5(3) . . ?
C152 C151 P11 112.8(2) . . ?
C156 C151 P11 109.9(2) . . ?
C153 C152 C151 110.3(3) . . ?
C154 C153 C152 111.7(3) . . ?
C153 C154 C155 109.2(3) . . ?
C156 C155 C154 110.7(3) . . ?
C155 C156 C151 112.6(3) . . ?
Cl2 C100 Cl1 111.4(3) . . ?
Cl3 C201 Cl4 111.5(6) . . ?
Cl6 C202 Cl5 107.8(12) . . ?
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
Ru1 C12 1.902(4) . ?
Ru1 C11 1.903(3) . ?
Ru1 B11 2.225(4) . ?
Ru1 B7 2.232(4) . ?
Ru1 B3 2.260(4) . ?
Ru1 B6 2.261(4) . ?
Ru1 C1 2.280(3) . ?
Ru1 Ru3 2.7857(11) . ?
Ru1 Ru2 2.8294(10) . ?
Ru2 H99 1.79(3) . ?
Ru2 C15 1.875(4) . ?
Ru2 C13 1.899(4) . ?
Ru2 C14 2.005(4) . ?
Ru2 B7 2.144(4) . ?
Ru2 Ru3 2.9889(11) . ?
Ru3 H11 1.81(4) . ?
Ru3 H99 1.82(3) . ?
Ru3 C16 1.889(4) . ?
Ru3 C17 1.898(3) . ?
Ru3 P1 2.3711(12) . ?
Ru3 B11 2.387(4) . ?
C1 B5 1.717(5) . ?
C1 B3 1.726(5) . ?
C1 B4 1.731(5) . ?
C1 B6 1.745(5) . ?
C1 S1 1.826(3) . ?
B3 B8 1.793(6) . ?
B3 B4 1.800(5) . ?
B3 B7 1.841(5) . ?
B4 B5 1.768(6) . ?
B4 B9 1.773(6) . ?
B4 B8 1.775(6) . ?
B5 B10 1.786(6) . ?
B5 B9 1.795(6) . ?
B5 B6 1.815(6) . ?
B6 B10 1.808(6) . ?
B6 B11 1.813(5) . ?
B7 B12 1.768(6) . ?
B7 B8 1.789(6) . ?
B7 B11 1.794(5) . ?
B8 B12 1.787(6) . ?
B8 B9 1.790(6) . ?
B9 B12 1.787(6) . ?
B9 B10 1.810(6) . ?
B10 B11 1.782(5) . ?
B10 B12 1.806(6) . ?
B11 H11 1.27(4) . ?
B11 B12 1.781(5) . ?
C11 O11 1.149(4) . ?
C12 O12 1.149(5) . ?
C13 O13 1.130(5) . ?
C14 O14 1.140(5) . ?
C15 O15 1.138(5) . ?
C16 O16 1.146(5) . ?
C17 O17 1.135(4) . ?
S1 C21 1.776(4) . ?
S1 C22 1.784(4) . ?
P1 C51 1.852(4) . ?
P1 C41 1.859(3) . ?
P1 C31A 1.884(4) . ?
C31A C32A 1.518(5) . ?
C31A C36A 1.537(6) . ?
C32A C33A 1.546(6) . ?
C33A C34A 1.496(7) . ?
C34A C35A 1.495(6) . ?
C35A C36A 1.551(6) . ?
C41 C42 1.535(5) . ?
C41 C46 1.541(5) . ?
C42 C43 1.533(5) . ?
C43 C44 1.517(6) . ?
C44 C45 1.526(6) . ?
C45 C46 1.535(5) . ?
C51 C56 1.534(4) . ?
C51 C52 1.543(5) . ?
C52 C53 1.523(5) . ?
C53 C54 1.538(6) . ?
C54 C55 1.521(7) . ?
C55 C56 1.527(5) . ?
Ru11 C112 1.908(4) . ?
Ru11 C111 1.909(3) . ?
Ru11 B107 2.220(4) . ?
Ru11 B111 2.225(4) . ?
Ru11 B106 2.261(4) . ?
Ru11 B103 2.266(4) . ?
Ru11 C101 2.277(3) . ?
Ru11 Ru13 2.7785(11) . ?
Ru11 Ru12 2.8370(10) . ?
Ru12 H199 1.81(3) . ?
Ru12 C115 1.869(4) . ?
Ru12 C113 1.899(4) . ?
Ru12 C114 2.015(4) . ?
Ru12 B107 2.146(4) . ?
Ru12 Ru13 2.9661(11) . ?
Ru13 H199 1.67(3) . ?
Ru13 H111 1.75(4) . ?
Ru13 C116 1.886(4) . ?
Ru13 C117 1.888(3) . ?
Ru13 P11 2.3745(12) . ?
Ru13 B111 2.396(4) . ?
C101 B103 1.707(5) . ?
C101 B104 1.734(5) . ?
C101 B105 1.735(5) . ?
C101 B106 1.764(5) . ?
C101 S11 1.818(3) . ?
B103 B108 1.787(6) . ?
B103 B104 1.791(6) . ?
B103 B107 1.847(5) . ?
B104 B109 1.751(6) . ?
B104 B105 1.756(6) . ?
B104 B108 1.760(6) . ?
B105 B109 1.764(6) . ?
B105 B110 1.779(6) . ?
B105 B106 1.820(6) . ?
B106 B110 1.795(6) . ?
B106 B111 1.816(5) . ?
B107 B112 1.777(5) . ?
B107 B111 1.784(5) . ?
B107 B108 1.797(5) . ?
B108 B109 1.786(6) . ?
B108 B112 1.790(6) . ?
B109 B112 1.775(5) . ?
B109 B110 1.799(6) . ?
B110 B111 1.786(5) . ?
B110 B112 1.803(5) . ?
B111 H111 1.16(4) . ?
B111 B112 1.788(5) . ?
C111 O111 1.145(4) . ?
C112 O112 1.143(4) . ?
C113 O113 1.142(5) . ?
C114 O114 1.126(5) . ?
C115 O115 1.146(5) . ?
C116 O116 1.136(4) . ?
C117 O117 1.135(4) . ?
S11 C122 1.775(5) . ?
S11 C121 1.786(4) . ?
P11 C151 1.851(3) . ?
P11 C141 1.859(3) . ?
P11 C131 1.860(3) . ?
C131 C132 1.541(5) . ?
C131 C136 1.551(5) . ?
C132 C133 1.528(5) . ?
C133 C134 1.541(6) . ?
C134 C135 1.522(6) . ?
C135 C136 1.524(5) . ?
C141 C142 1.541(4) . ?
C141 C146 1.556(5) . ?
C142 C143 1.534(4) . ?
C143 C144 1.534(5) . ?
C144 C145 1.526(5) . ?
C145 C146 1.543(5) . ?
C151 C152 1.540(4) . ?
C151 C156 1.543(5) . ?
C152 C153 1.535(5) . ?
C153 C154 1.525(5) . ?
C154 C155 1.529(5) . ?
C155 C156 1.529(5) . ?
C100 Cl2 1.749(6) . ?
C100 Cl1 1.765(6) . ?
C201 Cl3 1.754(9) . ?
C201 Cl4 1.761(9) . ?
C202 Cl6 1.746(15) . ?
C202 Cl5 1.785(17) . ?
