#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200916.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_7200916
loop_
_publ_author_name
'Chaia, Zulema D.'
'Rusjan, Marcia C.'
'Castro, Maria Ana'
'Donnio, Bertrand'
'Heinrich, Benoit'
'Guillon, Daniel'
'Baggio, Ricardo F.'
'Cukiernik, Fabio D.'
_publ_section_title
;
 Supramolecular architecture elucidation of the room temperature
 columnar mesophases exhibited by mixed-valent diruthenium
 alkoxybenzoates
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4981
_journal_paper_doi               10.1039/b900779b
_journal_volume                  19
_journal_year                    2009
_chemical_formula_iupac          '2Ru 2+, 4(C13 H17 O5 1-)  Cl, 0.45(H2 O)'
_chemical_formula_moiety         'C52 H68 Cl O20 Ru2, 0.45(H2 O)'
_chemical_formula_sum            'C52 H68.9 Cl O20.45 Ru2'
_chemical_formula_weight         1258.76
_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
_audit_update_record
;
2008-07-11 # Formatted by publCIF
;
_cell_angle_alpha                90.340(2)
_cell_angle_beta                 90.874(3)
_cell_angle_gamma                100.198(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7209(17)
_cell_length_b                   14.6283(19)
_cell_length_c                   16.413(2)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.60
_cell_measurement_theta_min      4.62
_cell_volume                     3005.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  '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  0.074
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15732
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT-NT (Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1299
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10326
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+3.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                7834
_reflns_number_total             10326
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b900779b.txt
_cod_data_source_block           MAP12
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200916
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 0.57645(4) 0.47323(3) 0.48504(3) 0.03639(15) Uani 1 1 d . . .
Ru2 Ru 0.91434(3) 0.47756(3) 0.47690(3) 0.03371(14) Uani 1 1 d . . .
Cl Cl 0.72967(13) 0.40469(12) 0.42906(11) 0.0587(5) Uani 1 1 d . . .
O1A O 0.3813(3) 0.4165(3) 0.5881(2) 0.0441(10) Uani 1 1 d D . .
O2A O 0.5321(3) 0.3657(3) 0.5612(2) 0.0450(10) Uani 1 1 d D . .
O3A O 0.5313(4) 0.1097(4) 0.7697(4) 0.0905(19) Uani 1 1 d D . .
O4A O 0.3412(4) 0.0842(4) 0.8333(3) 0.0827(17) Uani 1 1 d D . .
O5A O 0.1947(5) 0.1804(5) 0.7853(4) 0.101(2) Uani 1 1 d D . .
O1B O 0.4956(3) 0.4019(3) 0.3911(2) 0.0466(10) Uani 1 1 d D . .
O2B O 0.3474(3) 0.4553(3) 0.4191(2) 0.0414(10) Uani 1 1 d D . .
O3B O 0.0897(4) 0.2854(3) 0.2012(3) 0.0719(14) Uani 1 1 d D . .
O4B O 0.2052(4) 0.1824(4) 0.1200(3) 0.0794(15) Uani 1 1 d D . .
O5B O 0.4101(5) 0.1852(4) 0.1561(4) 0.102(2) Uani 1 1 d D . .
O1C O 0.8731(3) 0.4343(3) 0.5904(2) 0.0449(10) Uani 1 1 d D . .
O2C O 1.0403(3) 0.4752(3) 0.6352(2) 0.0442(10) Uani 1 1 d D . .
O3C O 1.0169(5) 0.3796(4) 0.9327(3) 0.0916(18) Uani 1 1 d D . .
O4C O 0.8133(5) 0.3583(5) 0.9656(3) 0.107(2) Uani 1 1 d D . .
O5C O 0.6638(5) 0.3686(5) 0.8461(4) 0.114(2) Uani 1 1 d D . .
O1D O 1.1184(3) 0.3954(3) 0.4948(2) 0.0452(10) Uani 1 1 d D . .
O2D O 0.9520(3) 0.3529(2) 0.4480(2) 0.0436(10) Uani 1 1 d D . .
O3D O 0.9391(5) 0.0344(4) 0.3273(4) 0.098(2) Uani 1 1 d D . .
O4D O 1.1243(5) -0.0130(3) 0.3672(3) 0.0813(17) Uani 1 1 d D . .
O5D O 1.2747(5) 0.1019(4) 0.4441(4) 0.0944(19) Uani 1 1 d D . .
C1A C 0.4449(5) 0.3598(4) 0.5983(3) 0.0419(14) Uani 1 1 d D . .
C2A C 0.4169(5) 0.2858(4) 0.6590(4) 0.0490(16) Uani 1 1 d D . .
C3A C 0.4916(6) 0.2333(4) 0.6823(4) 0.0566(18) Uani 1 1 d . . .
H3AA H 0.5589 0.2426 0.6591 0.068 Uiso 1 1 calc R . .
C4A C 0.4642(6) 0.1659(5) 0.7413(5) 0.065(2) Uani 1 1 d D . .
C5A C 0.3654(6) 0.1518(5) 0.7767(4) 0.0629(19) Uani 1 1 d D . .
C6A C 0.2900(6) 0.2025(5) 0.7495(5) 0.067(2) Uani 1 1 d D . .
C7A C 0.3150(5) 0.2705(5) 0.6916(4) 0.0561(18) Uani 1 1 d . . .
H7AA H 0.2646 0.3056 0.6747 0.067 Uiso 1 1 calc R . .
C8A C 0.6311(7) 0.1150(7) 0.7343(7) 0.115(4) Uani 1 1 d D . .
H8AA H 0.6737 0.1761 0.7435 0.138 Uiso 1 1 calc R . .
H8AB H 0.6229 0.1041 0.6760 0.138 Uiso 1 1 calc R . .
C9A C 0.6842(8) 0.0432(9) 0.7723(8) 0.164(6) Uani 1 1 d D . .
H9AA H 0.7534 0.0455 0.7491 0.246 Uiso 1 1 calc R . .
H9AB H 0.6417 -0.0170 0.7625 0.246 Uiso 1 1 calc R . .
H9AC H 0.6919 0.0546 0.8300 0.246 Uiso 1 1 calc R . .
C10A C 0.3529(12) 0.1209(8) 0.9159(5) 0.170(6) Uani 1 1 d D . .
H10A H 0.4251 0.1544 0.9247 0.204 Uiso 1 1 calc R . .
H10B H 0.3042 0.1642 0.9237 0.204 Uiso 1 1 calc R . .
C11A C 0.3313(18) 0.0492(12) 0.9723(9) 0.286(11) Uani 1 1 d D . .
H11A H 0.3396 0.0746 1.0265 0.430 Uiso 1 1 calc R . .
H11B H 0.3800 0.0068 0.9649 0.430 Uiso 1 1 calc R . .
H11C H 0.2593 0.0168 0.9642 0.430 Uiso 1 1 calc R . .
C12A C 0.1051(7) 0.2053(7) 0.7501(6) 0.105(3) Uani 1 1 d D . .
H12A H 0.0961 0.1818 0.6946 0.126 Uiso 1 1 calc R . .
H12B H 0.1127 0.2724 0.7488 0.126 Uiso 1 1 calc R . .
C13A C 0.0111(7) 0.1658(7) 0.7984(8) 0.132(4) Uani 1 1 d D . .
H13A H -0.0520 0.1824 0.7741 0.198 Uiso 1 1 calc R . .
H13B H 0.0201 0.1901 0.8530 0.198 Uiso 1 1 calc R . .
H13C H 0.0040 0.0994 0.7995 0.198 Uiso 1 1 calc R . .
C1B C 0.4001(4) 0.4081(4) 0.3771(3) 0.0408(14) Uani 1 1 d D . .
C2B C 0.3466(5) 0.3524(4) 0.3076(3) 0.0422(14) Uani 1 1 d D . .
C3B C 0.2406(5) 0.3510(4) 0.2875(4) 0.0468(15) Uani 1 1 d . . .
H3BA H 0.2012 0.3881 0.3161 0.056 Uiso 1 1 calc R . .
C4B C 0.1932(5) 0.2943(5) 0.2248(4) 0.0547(17) Uani 1 1 d D . .
C5B C 0.2502(6) 0.2375(5) 0.1828(4) 0.0614(19) Uani 1 1 d D . .
C6B C 0.3580(6) 0.2416(5) 0.2010(4) 0.0638(19) Uani 1 1 d D . .
C7B C 0.4057(6) 0.2986(5) 0.2630(4) 0.0639(19) Uani 1 1 d . . .
H7BA H 0.4778 0.3013 0.2752 0.077 Uiso 1 1 calc R . .
C8B C 0.0314(6) 0.3530(5) 0.2254(5) 0.071(2) Uani 1 1 d D . .
H8BA H 0.0696 0.4141 0.2112 0.085 Uiso 1 1 calc R . .
H8BB H 0.0230 0.3512 0.2841 0.085 Uiso 1 1 calc R . .
C9B C -0.0742(6) 0.3365(6) 0.1851(6) 0.101(3) Uani 1 1 d D . .
H9BA H -0.1138 0.3831 0.2023 0.152 Uiso 1 1 calc R . .
H9BB H -0.1121 0.2762 0.1996 0.152 Uiso 1 1 calc R . .
H9BC H -0.0657 0.3395 0.1271 0.152 Uiso 1 1 calc R . .
C10B C 0.1252(7) 0.1055(5) 0.1415(5) 0.092(3) Uani 1 1 d D . .
H10C H 0.1581 0.0521 0.1535 0.111 Uiso 1 1 calc R . .
H10D H 0.0887 0.1209 0.1899 0.111 Uiso 1 1 calc R . .
C11B C 0.0508(12) 0.0841(11) 0.0761(8) 0.228(9) Uani 1 1 d D . .
H11D H -0.0027 0.0321 0.0903 0.342 Uiso 1 1 calc R . .
H11E H 0.0873 0.0690 0.0284 0.342 Uiso 1 1 calc R . .
H11F H 0.0175 0.1369 0.0651 0.342 Uiso 1 1 calc R . .
C12B C 0.5218(8) 0.1932(10) 0.1715(10) 0.198(8) Uani 1 1 d D . .
H12C H 0.5580 0.2527 0.1519 0.238 Uiso 1 1 calc R . .
H12D H 0.5344 0.1917 0.2299 0.238 Uiso 1 1 calc R . .
C13B C 0.5656(16) 0.1222(13) 0.1342(14) 0.373(19) Uani 1 1 d D . .
H13D H 0.6405 0.1304 0.1472 0.560 Uiso 1 1 calc R . .
H13E H 0.5557 0.1247 0.0762 0.560 Uiso 1 1 calc R . .
H13F H 0.5306 0.0631 0.1537 0.560 Uiso 1 1 calc R . .
C1C C 0.9432(4) 0.4417(4) 0.6469(3) 0.0367(13) Uani 1 1 d D . .
C2C C 0.9083(5) 0.4144(4) 0.7296(4) 0.0477(15) Uani 1 1 d D . .
C3C C 0.9828(6) 0.4100(4) 0.7900(4) 0.0570(18) Uani 1 1 d . . .
H3CA H 1.0552 0.4217 0.7784 0.068 Uiso 1 1 calc R . .
C4C C 0.9493(6) 0.3877(5) 0.8686(4) 0.0618(19) Uani 1 1 d D . .
C5C C 0.8437(7) 0.3737(5) 0.8861(4) 0.072(2) Uani 1 1 d D . .
C6C C 0.7678(6) 0.3805(6) 0.8248(5) 0.071(2) Uani 1 1 d D . .
C7C C 0.7998(6) 0.3979(5) 0.7460(4) 0.0608(18) Uani 1 1 d . . .
H7CA H 0.7496 0.3985 0.7043 0.073 Uiso 1 1 calc R . .
C8C C 1.1267(8) 0.4075(8) 0.9254(5) 0.112(3) Uani 1 1 d D . .
H8CA H 1.1425 0.4726 0.9108 0.134 Uiso 1 1 calc R . .
H8CB H 1.1525 0.3719 0.8824 0.134 Uiso 1 1 calc R . .
C9C C 1.1814(9) 0.3934(8) 1.0025(6) 0.134(4) Uani 1 1 d D . .
H9CA H 1.2570 0.4129 0.9967 0.200 Uiso 1 1 calc R . .
H9CB H 1.1665 0.3288 1.0164 0.200 Uiso 1 1 calc R . .
H9CC H 1.1564 0.4293 1.0448 0.200 Uiso 1 1 calc R . .
C10C C 0.7557(13) 0.2732(10) 0.9853(8) 0.205(9) Uani 1 1 d D . .
H10E H 0.6883 0.2646 0.9553 0.246 Uiso 1 1 calc R . .
H10F H 0.7394 0.2742 1.0429 0.246 Uiso 1 1 calc R . .
C11C C 0.8044(18) 0.1954(12) 0.9702(14) 0.295(15) Uani 1 1 d D . .
H11G H 0.7568 0.1398 0.9852 0.442 Uiso 1 1 calc R . .
H11H H 0.8694 0.2009 1.0017 0.442 Uiso 1 1 calc R . .
H11I H 0.8201 0.1926 0.9133 0.442 Uiso 1 1 calc R . .
C12C C 0.6016(8) 0.4310(9) 0.8202(8) 0.135(4) Uani 1 1 d D . .
H12E H 0.5846 0.4202 0.7628 0.162 Uiso 1 1 calc R . .
H12F H 0.6422 0.4934 0.8263 0.162 Uiso 1 1 calc R . .
C13C C 0.5044(10) 0.4245(11) 0.8642(9) 0.193(7) Uani 1 1 d D . .
H13G H 0.4639 0.4689 0.8433 0.289 Uiso 1 1 calc R . .
H13H H 0.5206 0.4371 0.9209 0.289 Uiso 1 1 calc R . .
H13I H 0.4634 0.3631 0.8579 0.289 Uiso 1 1 calc R . .
C1D C 1.0456(4) 0.3379(4) 0.4609(3) 0.0386(13) Uani 1 1 d D . .
C2D C 1.0674(5) 0.2445(4) 0.4380(4) 0.0466(15) Uani 1 1 d D . .
C3D C 0.9897(6) 0.1847(4) 0.3935(4) 0.0587(18) Uani 1 1 d . . .
H3DA H 0.9250 0.2024 0.3798 0.070 Uiso 1 1 calc R . .
C4D C 1.0097(7) 0.0986(5) 0.3698(4) 0.066(2) Uani 1 1 d D . .
C5D C 1.1056(7) 0.0725(5) 0.3899(5) 0.068(2) Uani 1 1 d D . .
C6D C 1.1821(6) 0.1332(5) 0.4316(5) 0.0612(19) Uani 1 1 d D . .
C7D C 1.1644(5) 0.2200(4) 0.4567(4) 0.0532(17) Uani 1 1 d . . .
H7DA H 1.2168 0.2604 0.4854 0.064 Uiso 1 1 calc R . .
C8D C 0.8447(8) 0.0588(7) 0.2931(6) 0.109(3) Uani 1 1 d D . .
H8DA H 0.8239 0.0214 0.2445 0.131 Uiso 1 1 calc R . .
H8DB H 0.8593 0.1235 0.2770 0.131 Uiso 1 1 calc R . .
C9D C 0.7569(9) 0.0450(8) 0.3498(7) 0.143(5) Uani 1 1 d D . .
H9DA H 0.6949 0.0623 0.3244 0.215 Uiso 1 1 calc R . .
H9DB H 0.7765 0.0827 0.3976 0.215 Uiso 1 1 calc R . .
H9DC H 0.7412 -0.0192 0.3650 0.215 Uiso 1 1 calc R . .
C10D C 1.1018(8) -0.0820(5) 0.4269(6) 0.104(3) Uani 1 1 d D . .
H10G H 1.0250 -0.1000 0.4312 0.125 Uiso 1 1 calc R . .
H10H H 1.1295 -0.0564 0.4791 0.125 Uiso 1 1 calc R . .
C11D C 1.1473(10) -0.1637(6) 0.4092(7) 0.140(5) Uani 1 1 d D . .
H11J H 1.1296 -0.2083 0.4517 0.209 Uiso 1 1 calc R . .
H11K H 1.2235 -0.1466 0.4060 0.209 Uiso 1 1 calc R . .
H11L H 1.1190 -0.1903 0.3581 0.209 Uiso 1 1 calc R . .
C12D C 1.3626(7) 0.1611(6) 0.4704(7) 0.105(3) Uani 1 1 d D . .
H12G H 1.3520 0.1812 0.5256 0.126 Uiso 1 1 calc R . .
H12H H 1.3739 0.2156 0.4360 0.126 Uiso 1 1 calc R . .
C13D C 1.4573(8) 0.1162(8) 0.4684(8) 0.145(5) Uani 1 1 d D . .
H13J H 1.5189 0.1594 0.4869 0.218 Uiso 1 1 calc R . .
H13K H 1.4681 0.0968 0.4136 0.218 Uiso 1 1 calc R . .
H13L H 1.4466 0.0630 0.5033 0.218 Uiso 1 1 calc R . .
O1W O 1.276(2) 0.503(2) 0.7509(13) 0.24(2) Uani 0.45(2) 1 d P . .
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'
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
O1A Ru1 O1B 89.88(16) 2_666 . ?
O1A Ru1 O2B 90.84(16) 2_666 2_666 ?
O1B Ru1 O2B 178.06(16) . 2_666 ?
O1A Ru1 O2A 177.98(16) 2_666 . ?
O1B Ru1 O2A 91.34(17) . . ?
O2B Ru1 O2A 87.90(16) 2_666 . ?
O1A Ru1 Ru1 89.12(11) 2_666 2_666 ?
O1B Ru1 Ru1 87.75(12) . 2_666 ?
O2B Ru1 Ru1 90.46(11) 2_666 2_666 ?
O2A Ru1 Ru1 89.32(11) . 2_666 ?
O1A Ru1 Cl 88.68(12) 2_666 . ?
O1B Ru1 Cl 82.64(12) . . ?
O2B Ru1 Cl 99.18(11) 2_666 . ?
O2A Ru1 Cl 93.07(12) . . ?
Ru1 Ru1 Cl 170.15(5) 2_666 . y
O1C Ru2 O2D 91.34(16) . . ?
O1C Ru2 O2C 177.90(16) . 2_766 ?
O2D Ru2 O2C 89.77(16) . 2_766 ?
O1C Ru2 O1D 89.58(16) . 2_766 ?
O2D Ru2 O1D 178.11(16) . 2_766 ?
O2C Ru2 O1D 89.26(16) 2_766 2_766 ?
O1C Ru2 Ru2 88.76(12) . 2_766 ?
O2D Ru2 Ru2 88.07(11) . 2_766 ?
O2C Ru2 Ru2 89.50(11) 2_766 2_766 ?
O1D Ru2 Ru2 90.30(12) 2_766 2_766 ?
O1C Ru2 Cl 88.30(12) . . ?
O2D Ru2 Cl 84.34(12) . . ?
O2C Ru2 Cl 93.58(12) 2_766 . ?
O1D Ru2 Cl 97.34(12) 2_766 . ?
Ru2 Ru2 Cl 171.79(5) 2_766 . y
Ru2 Cl Ru1 116.74(7) . . y
C1A O1A Ru1 119.3(4) . 2_666 ?
C1A O2A Ru1 119.0(3) . . ?
C4A O3A C8A 118.9(6) . . ?
C5A O4A C10A 112.3(7) . . ?
C6A O5A C12A 120.4(7) . . ?
C1B O1B Ru1 120.1(4) . . ?
C1B O2B Ru1 117.2(3) . 2_666 ?
C4B O3B C8B 119.0(5) . . ?
C5B O4B C10B 115.9(6) . . ?
C6B O5B C12B 116.5(7) . . ?
C1C O1C Ru2 120.2(4) . . ?
C1C O2C Ru2 119.1(3) . 2_766 ?
C4C O3C C8C 120.6(6) . . ?
C10C O4C C5C 118.5(8) . . ?
C6C O5C C12C 119.7(7) . . ?
C1D O1D Ru2 117.7(3) . 2_766 ?
C1D O2D Ru2 120.1(4) . . ?
C4D O3D C8D 120.1(6) . . ?
C5D O4D C10D 114.9(6) . . ?
C6D O5D C12D 119.9(6) . . ?
O2A C1A O1A 123.2(5) . . ?
O2A C1A C2A 118.9(5) . . ?
O1A C1A C2A 117.9(5) . . ?
C3A C2A C7A 121.2(6) . . ?
C3A C2A C1A 119.6(6) . . ?
C7A C2A C1A 119.2(6) . . ?
C2A C3A C4A 118.4(6) . . ?
C2A C3A H3AA 120.8 . . ?
C4A C3A H3AA 120.8 . . ?
O3A C4A C5A 114.5(6) . . ?
O3A C4A C3A 123.9(7) . . ?
C5A C4A C3A 121.5(6) . . ?
O4A C5A C4A 119.6(6) . . ?
O4A C5A C6A 121.2(7) . . ?
C4A C5A C6A 119.0(6) . . ?
O5A C6A C7A 124.9(7) . . ?
O5A C6A C5A 114.3(7) . . ?
C7A C6A C5A 120.8(6) . . ?
C6A C7A C2A 118.9(6) . . ?
C6A C7A H7AA 120.5 . . ?
C2A C7A H7AA 120.5 . . ?
O3A C8A C9A 107.8(7) . . ?
O3A C8A H8AA 110.1 . . ?
C9A C8A H8AA 110.1 . . ?
O3A C8A H8AB 110.1 . . ?
C9A C8A H8AB 110.1 . . ?
H8AA C8A H8AB 108.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C11A C10A O4A 110.6(11) . . ?
C11A C10A H10A 109.5 . . ?
O4A C10A H10A 109.5 . . ?
C11A C10A H10B 109.5 . . ?
O4A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O5A C12A C13A 108.8(8) . . ?
O5A C12A H12A 109.9 . . ?
C13A C12A H12A 109.9 . . ?
O5A C12A H12B 109.9 . . ?
C13A C12A H12B 109.9 . . ?
H12A C12A H12B 108.3 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O1B C1B O2B 124.4(5) . . ?
O1B C1B C2B 116.5(5) . . ?
O2B C1B C2B 119.0(5) . . ?
C3B C2B C7B 119.7(6) . . ?
C3B C2B C1B 122.1(5) . . ?
C7B C2B C1B 118.2(5) . . ?
C2B C3B C4B 119.7(6) . . ?
C2B C3B H3BA 120.2 . . ?
C4B C3B H3BA 120.2 . . ?
O3B C4B C3B 124.9(6) . . ?
O3B C4B C5B 114.3(6) . . ?
C3B C4B C5B 120.8(6) . . ?
O4B C5B C4B 121.4(6) . . ?
O4B C5B C6B 119.0(7) . . ?
C4B C5B C6B 119.4(6) . . ?
O5B C6B C7B 123.7(7) . . ?
O5B C6B C5B 116.4(7) . . ?
C7B C6B C5B 119.8(6) . . ?
C6B C7B C2B 120.4(6) . . ?
C6B C7B H7BA 119.8 . . ?
C2B C7B H7BA 119.8 . . ?
O3B C8B C9B 110.1(6) . . ?
O3B C8B H8BA 109.6 . . ?
C9B C8B H8BA 109.6 . . ?
O3B C8B H8BB 109.6 . . ?
C9B C8B H8BB 109.6 . . ?
H8BA C8B H8BB 108.2 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C11B C10B O4B 109.4(9) . . ?
C11B C10B H10C 109.8 . . ?
O4B C10B H10C 109.8 . . ?
C11B C10B H10D 109.8 . . ?
O4B C10B H10D 109.8 . . ?
H10C C10B H10D 108.2 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B O5B 112.9(12) . . ?
C13B C12B H12C 109.0 . . ?
O5B C12B H12C 109.0 . . ?
C13B C12B H12D 109.0 . . ?
O5B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
O2C C1C O1C 122.4(5) . . ?
O2C C1C C2C 119.4(5) . . ?
O1C C1C C2C 118.2(5) . . ?
C3C C2C C7C 121.1(6) . . ?
C3C C2C C1C 119.8(6) . . ?
C7C C2C C1C 119.1(6) . . ?
C2C C3C C4C 119.5(7) . . ?
C2C C3C H3CA 120.3 . . ?
C4C C3C H3CA 120.3 . . ?
C5C C4C O3C 115.7(6) . . ?
C5C C4C C3C 120.2(7) . . ?
O3C C4C C3C 124.1(7) . . ?
C4C C5C O4C 119.0(8) . . ?
C4C C5C C6C 120.2(6) . . ?
O4C C5C C6C 120.6(7) . . ?
O5C C6C C7C 122.2(7) . . ?
O5C C6C C5C 117.9(7) . . ?
C7C C6C C5C 120.0(7) . . ?
C6C C7C C2C 118.9(7) . . ?
C6C C7C H7CA 120.6 . . ?
C2C C7C H7CA 120.6 . . ?
O3C C8C C9C 110.3(8) . . ?
O3C C8C H8CA 109.6 . . ?
C9C C8C H8CA 109.6 . . ?
O3C C8C H8CB 109.6 . . ?
C9C C8C H8CB 109.6 . . ?
H8CA C8C H8CB 108.1 . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
O4C C10C C11C 116.5(15) . . ?
O4C C10C H10E 108.2 . . ?
C11C C10C H10E 108.2 . . ?
O4C C10C H10F 108.2 . . ?
C11C C10C H10F 108.2 . . ?
H10E C10C H10F 107.3 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
O5C C12C C13C 113.0(11) . . ?
O5C C12C H12E 109.0 . . ?
C13C C12C H12E 109.0 . . ?
O5C C12C H12F 109.0 . . ?
C13C C12C H12F 109.0 . . ?
H12E C12C H12F 107.8 . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
O1D C1D O2D 123.7(5) . . ?
O1D C1D C2D 119.2(5) . . ?
O2D C1D C2D 117.0(5) . . ?
C7D C2D C3D 120.8(6) . . ?
C7D C2D C1D 120.5(6) . . ?
C3D C2D C1D 118.6(6) . . ?
C4D C3D C2D 119.3(7) . . ?
C4D C3D H3DA 120.3 . . ?
C2D C3D H3DA 120.3 . . ?
O3D C4D C5D 115.5(7) . . ?
O3D C4D C3D 124.2(7) . . ?
C5D C4D C3D 120.3(7) . . ?
O4D C5D C6D 120.4(7) . . ?
O4D C5D C4D 120.0(8) . . ?
C6D C5D C4D 119.6(6) . . ?
O5D C6D C5D 114.4(7) . . ?
O5D C6D C7D 124.1(7) . . ?
C5D C6D C7D 121.5(6) . . ?
C2D C7D C6D 118.4(7) . . ?
C2D C7D H7DA 120.8 . . ?
C6D C7D H7DA 120.8 . . ?
O3D C8D C9D 112.2(10) . . ?
O3D C8D H8DA 109.2 . . ?
C9D C8D H8DA 109.2 . . ?
O3D C8D H8DB 109.2 . . ?
C9D C8D H8DB 109.2 . . ?
H8DA C8D H8DB 107.9 . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
O4D C10D C11D 113.0(7) . . ?
O4D C10D H10G 109.0 . . ?
C11D C10D H10G 109.0 . . ?
O4D C10D H10H 109.0 . . ?
C11D C10D H10H 109.0 . . ?
H10G C10D H10H 107.8 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
O5D C12D C13D 110.7(8) . . ?
O5D C12D H12G 109.5 . . ?
C13D C12D H12G 109.5 . . ?
O5D C12D H12H 109.5 . . ?
C13D C12D H12H 109.5 . . ?
H12G C12D H12H 108.1 . . ?
C12D C13D H13J 109.5 . . ?
C12D C13D H13K 109.5 . . ?
H13J C13D H13K 109.5 . . ?
C12D C13D H13L 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
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 O1A 2.017(4) 2_666 y
Ru1 O1B 2.019(4) . y
Ru1 O2B 2.020(4) 2_666 y
Ru1 O2A 2.021(4) . y
Ru1 Ru1 2.2807(9) 2_666 y
Ru1 Cl 2.5266(16) . y
Ru2 O1C 2.018(4) . y
Ru2 O2D 2.022(3) . y
Ru2 O2C 2.025(4) 2_766 y
Ru2 O1D 2.028(4) 2_766 y
Ru2 Ru2 2.2788(9) 2_766 y
Ru2 Cl 2.5137(17) . y
O1A C1A 1.267(6) . ?
O1A Ru1 2.017(4) 2_666 ?
O2A C1A 1.265(6) . ?
O3A C4A 1.364(7) . ?
O3A C8A 1.395(8) . ?
O4A C5A 1.359(7) . ?
O4A C10A 1.451(10) . ?
O5A C6A 1.343(7) . ?
O5A C12A 1.376(9) . ?
O1B C1B 1.252(6) . ?
O2B C1B 1.255(6) . ?
O2B Ru1 2.020(4) 2_666 ?
O3B C4B 1.351(7) . ?
O3B C8B 1.397(7) . ?
O4B C5B 1.360(7) . ?
O4B C10B 1.427(8) . ?
O5B C6B 1.365(7) . ?
O5B C12B 1.423(10) . ?
O1C C1C 1.267(6) . ?
O2C C1C 1.264(6) . ?
O2C Ru2 2.025(4) 2_766 ?
O3C C4C 1.367(7) . ?
O3C C8C 1.392(9) . ?
O4C C10C 1.371(11) . ?
O4C C5C 1.375(7) . ?
O5C C6C 1.355(8) . ?
O5C C12C 1.374(10) . ?
O1D C1D 1.255(6) . ?
O1D Ru2 2.028(4) 2_766 ?
O2D C1D 1.264(6) . ?
O3D C4D 1.361(8) . ?
O3D C8D 1.421(9) . ?
O4D C5D 1.365(7) . ?
O4D C10D 1.407(8) . ?
O5D C6D 1.350(7) . ?
O5D C12D 1.350(9) . ?
C1A C2A 1.475(7) . ?
C2A C3A 1.375(9) . ?
C2A C7A 1.392(8) . ?
C3A C4A 1.390(9) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.375(10) . ?
C5A C6A 1.383(10) . ?
C6A C7A 1.380(9) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.481(9) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A C11A 1.396(12) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C13A 1.477(9) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C1B C2B 1.482(7) . ?
C2B C3B 1.380(8) . ?
C2B C7B 1.393(9) . ?
C3B C4B 1.380(8) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.384(9) . ?
C5B C6B 1.390(10) . ?
C6B C7B 1.374(9) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.468(8) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B C11B 1.416(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C13B 1.404(14) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C1C C2C 1.471(7) . ?
C2C C3C 1.371(9) . ?
C2C C7C 1.389(9) . ?
C3C C4C 1.386(9) . ?
C3C H3CA 0.9300 . ?
C4C C5C 1.358(10) . ?
C5C C6C 1.399(11) . ?
C6C C7C 1.373(9) . ?
C7C H7CA 0.9300 . ?
C8C C9C 1.467(9) . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C10C C11C 1.412(13) . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C12C C13C 1.431(10) . ?
C12C H12E 0.9700 . ?
C12C H12F 0.9700 . ?
C13C H13G 0.9600 . ?
C13C H13H 0.9600 . ?
C13C H13I 0.9600 . ?
C1D C2D 1.488(7) . ?
C2D C7D 1.376(9) . ?
C2D C3D 1.393(9) . ?
C3D C4D 1.382(9) . ?
C3D H3DA 0.9300 . ?
C4D C5D 1.376(10) . ?
C5D C6D 1.367(10) . ?
C6D C7D 1.389(9) . ?
C7D H7DA 0.9300 . ?
C8D C9D 1.453(10) . ?
C8D H8DA 0.9700 . ?
C8D H8DB 0.9700 . ?
C9D H9DA 0.9600 . ?
C9D H9DB 0.9600 . ?
C9D H9DC 0.9600 . ?
C10D C11D 1.446(9) . ?
C10D H10G 0.9700 . ?
C10D H10H 0.9700 . ?
C11D H11J 0.9600 . ?
C11D H11K 0.9600 . ?
C11D H11L 0.9600 . ?
C12D C13D 1.471(9) . ?
C12D H12G 0.9700 . ?
C12D H12H 0.9700 . ?
C13D H13J 0.9600 . ?
C13D H13K 0.9600 . ?
C13D H13L 0.9600 . ?
