#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:30:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178716 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/27/4082702.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_4082702
loop_
_publ_author_name
'Mishra, Anurag'
'Jeong, Yong Joon'
'Jo, Jae-Ho'
'Kang, Se Chan'
'Kim, Hyunuk'
'Chi, Ki-Whan'
_publ_section_title
;
 Coordination-Driven Self-Assembly and Anticancer Potency Studies of
 Arene--Ruthenium-Based Molecular Metalla-Rectangles
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1144
_journal_paper_doi               10.1021/om401042m
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C58 H58 F6 N4 O14 Ru2 S2'
_chemical_formula_weight         1415.34
_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                109.07(3)
_cell_angle_beta                 98.42(3)
_cell_angle_gamma                97.32(3)
_cell_formula_units_Z            2
_cell_length_a                   13.777(3)
_cell_length_b                   13.963(3)
_cell_length_c                   18.590(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3284.2(15)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  'Materials Studio 4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.645
_diffrn_measured_fraction_theta_max 0.645
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron-PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3467
_diffrn_reflns_theta_full        21.63
_diffrn_reflns_theta_max         21.63
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.9376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.588
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.536
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1165
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2884
_refine_ls_wR_factor_ref         0.2900
_reflns_number_gt                3396
_reflns_number_total             3467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401042m_si_002.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3284.0(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082702
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
Ru1 Ru 0.87944(10) 1.14336(10) 0.14569(7) 0.2369(10) Uani 1 1 d .
Ru2 Ru 0.61626(10) 1.39347(10) 0.25399(8) 0.2379(10) Uani 1 1 d .
O1 O 0.3108(11) 0.6092(10) 0.4896(8) 0.261(4) Uani 1 1 d .
O2 O -0.1082(11) 0.1938(11) 0.4149(8) 0.270(5) Uani 1 1 d .
O3 O 0.7577(8) 1.3581(9) 0.2889(7) 0.243(3) Uani 1 1 d U
O4 O 0.6366(9) 1.2873(8) 0.1519(6) 0.243(3) Uani 1 1 d .
O5 O 0.8610(9) 1.2548(8) 0.2474(6) 0.237(3) Uani 1 1 d .
O6 O 0.7437(7) 1.1887(9) 0.1069(7) 0.240(3) Uani 1 1 d U
N1 N 0.7805(10) 1.0389(11) 0.1729(11) 0.234(4) Uani 1 1 d .
N2 N 0.2392(9) 0.5644(9) 0.3626(10) 0.239(4) Uani 1 1 d .
H2A H 0.1863 0.5286 0.3265 0.287 Uiso 1 1 calc R
N3 N -0.0802(11) 0.2734(11) 0.5475(11) 0.240(4) Uani 1 1 d .
H3A H -0.0422 0.3247 0.5870 0.289 Uiso 1 1 calc R
N4 N -0.5566(11) -0.2597(10) 0.7246(10) 0.233(4) Uani 1 1 d U
C1 C 0.7738(14) 1.0553(14) 0.2505(13) 0.242(5) Uani 1 1 d .
H1A H 0.8161 1.1127 0.2907 0.290 Uiso 1 1 calc R
C2 C 0.7202(15) 0.9610(17) 0.1213(11) 0.234(5) Uani 1 1 d U
H2B H 0.7244 0.9483 0.0686 0.281 Uiso 1 1 calc R
C3 C 0.7083(17) 0.9911(16) 0.2694(11) 0.253(6) Uani 1 1 d .
H3B H 0.7060 1.0030 0.3224 0.303 Uiso 1 1 calc R
C4 C 0.6511(15) 0.8955(14) 0.1359(12) 0.253(6) Uani 1 1 d U
H4B H 0.6075 0.8413 0.0941 0.303 Uiso 1 1 calc R
C5 C 0.6441(15) 0.9072(17) 0.2110(14) 0.251(5) Uani 1 1 d U
C6 C 0.5671(16) 0.8439(15) 0.2332(11) 0.246(6) Uani 1 1 d U
C7 C 0.5086(18) 0.7897(15) 0.2519(11) 0.255(6) Uani 1 1 d .
C8 C 0.4454(15) 0.7315(14) 0.2796(11) 0.240(5) Uani 1 1 d U
C9 C 0.4597(14) 0.7428(13) 0.3559(11) 0.244(5) Uani 1 1 d U
H9A H 0.5164 0.7904 0.3900 0.292 Uiso 1 1 calc R
C10 C 0.3569(16) 0.6596(14) 0.2271(11) 0.256(6) Uani 1 1 d U
H10A H 0.3445 0.6492 0.1732 0.307 Uiso 1 1 calc R
C11 C 0.2937(15) 0.6088(14) 0.2566(12) 0.265(6) Uani 1 1 d U
H11A H 0.2349 0.5635 0.2237 0.318 Uiso 1 1 calc R
C12 C 0.3979(15) 0.6904(14) 0.3864(10) 0.239(5) Uani 1 1 d .
H12A H 0.4127 0.7009 0.4403 0.287 Uiso 1 1 calc R
C13 C 0.3151(15) 0.6229(14) 0.3403(12) 0.237(5) Uani 1 1 d U
C14 C 0.2425(17) 0.5598(17) 0.4359(14) 0.241(5) Uani 1 1 d .
C15 C 0.1589(14) 0.4891(14) 0.4466(14) 0.246(5) Uani 1 1 d .
C16 C 0.1475(15) 0.4944(16) 0.5184(13) 0.254(6) Uani 1 1 d .
H16A H 0.1902 0.5482 0.5612 0.305 Uiso 1 1 calc R
C17 C 0.1026(17) 0.4023(17) 0.3825(11) 0.254(5) Uani 1 1 d U
H17A H 0.1129 0.3930 0.3315 0.304 Uiso 1 1 calc R
C18 C 0.0782(16) 0.4272(15) 0.5346(10) 0.232(5) Uani 1 1 d .
H18A H 0.0707 0.4374 0.5865 0.279 Uiso 1 1 calc R
C19 C 0.0338(12) 0.3323(12) 0.3946(11) 0.228(4) Uani 1 1 d U
H19A H -0.0046 0.2758 0.3514 0.273 Uiso 1 1 calc R
C20 C 0.0186(16) 0.3426(16) 0.4710(13) 0.244(5) Uani 1 1 d .
C21 C -0.0609(15) 0.2668(18) 0.4774(17) 0.248(6) Uani 1 1 d .
C22 C -0.1483(16) 0.2138(14) 0.5658(10) 0.233(5) Uani 1 1 d U
C23 C -0.1455(14) 0.2174(13) 0.6414(12) 0.253(6) Uani 1 1 d U
H23A H -0.0918 0.2629 0.6807 0.304 Uiso 1 1 calc R
C24 C -0.2321(15) 0.1411(14) 0.5104(10) 0.255(5) Uani 1 1 d U
H24A H -0.2388 0.1317 0.4568 0.306 Uiso 1 1 calc R
C25 C -0.2155(16) 0.1593(14) 0.6628(10) 0.246(5) Uani 1 1 d U
H25A H -0.2076 0.1674 0.7162 0.295 Uiso 1 1 calc R
C26 C -0.3031(12) 0.0848(12) 0.5347(10) 0.239(5) Uani 1 1 d U
H26A H -0.3590 0.0406 0.4970 0.287 Uiso 1 1 calc R
C27 C -0.2962(14) 0.0903(14) 0.6124(10) 0.234(5) Uani 1 1 d U
C28 C -0.3565(16) 0.0312(15) 0.6369(10) 0.239(5) Uani 1 1 d .
C29 C -0.4106(15) -0.0261(15) 0.6558(10) 0.239(5) Uani 1 1 d .
C30 C -0.4689(14) -0.1038(14) 0.6819(12) 0.225(4) Uani 1 1 d .
C31 C -0.5482(15) -0.1703(15) 0.6342(10) 0.231(5) Uani 1 1 d U
H31A H -0.5764 -0.1613 0.5876 0.278 Uiso 1 1 calc R
C32 C -0.4373(13) -0.1083(14) 0.7541(13) 0.244(5) Uani 1 1 d .
H32A H -0.3848 -0.0572 0.7907 0.293 Uiso 1 1 calc R
C33 C -0.5895(12) -0.2521(13) 0.6524(11) 0.237(5) Uani 1 1 d U
H33A H -0.6411 -0.3040 0.6155 0.285 Uiso 1 1 calc R
C34 C -0.4841(14) -0.1902(16) 0.7727(9) 0.236(5) Uani 1 1 d U
H34A H -0.4617 -0.1944 0.8222 0.283 Uiso 1 1 calc R
C35 C 0.7851(15) 1.2904(14) 0.2363(12) 0.225(5) Uani 1 1 d U
C36 C 0.7228(18) 1.2565(15) 0.1627(14) 0.244(6) Uani 1 1 d U
C1A C 1.0110(13) 1.0732(13) 0.1581(11) 0.238(5) Uani 1 1 d U
C2A C 0.9494(13) 1.0231(13) 0.0837(10) 0.237(5) Uani 1 1 d U
H2AA H 0.9147 0.9505 0.0713 0.284 Uiso 1 1 calc R
C3A C 0.9175(12) 1.0726(12) 0.0345(10) 0.233(4) Uani 1 1 d U
H3AA H 0.8615 1.0335 -0.0106 0.279 Uiso 1 1 calc R
C4A C 0.9452(12) 1.1796(14) 0.0514(10) 0.244(5) Uani 1 1 d U
C5A C 0.9015(14) 1.2338(14) 0.0005(11) 0.269(6) Uani 1 1 d U
H5AA H 0.9453 1.2392 -0.0356 0.403 Uiso 1 1 calc R
H5AB H 0.8952 1.3031 0.0328 0.403 Uiso 1 1 calc R
H5AC H 0.8354 1.1946 -0.0290 0.403 Uiso 1 1 calc R
C6A C 1.0456(11) 1.0229(11) 0.2120(9) 0.235(5) Uani 1 1 d U
H6AA H 1.0393 1.0679 0.2648 0.282 Uiso 1 1 calc R
C7A C 1.1642(12) 1.0273(14) 0.2135(10) 0.266(6) Uani 1 1 d .
H7AA H 1.1917 0.9948 0.2493 0.400 Uiso 1 1 calc R
H7AB H 1.1983 1.0994 0.2310 0.400 Uiso 1 1 calc R
H7AC H 1.1743 0.9905 0.1612 0.400 Uiso 1 1 calc R
C8A C 1.0366(12) 1.1771(16) 0.1760(10) 0.250(5) Uani 1 1 d U
H8AA H 1.0665 1.2188 0.2317 0.300 Uiso 1 1 calc R
C9A C 1.0059(13) 1.2334(15) 0.1276(12) 0.255(5) Uani 1 1 d U
H9AA H 1.0169 1.3105 0.1500 0.306 Uiso 1 1 calc R
C10A C 0.9949(12) 0.9212(13) 0.2001(9) 0.255(5) Uani 1 1 d U
H10B H 0.9245 0.9224 0.2028 0.383 Uiso 1 1 calc R
H10C H 1.0260 0.8975 0.2404 0.383 Uiso 1 1 calc R
H10D H 0.9994 0.8742 0.1489 0.383 Uiso 1 1 calc R
C1B C 0.4816(14) 1.4580(13) 0.2679(14) 0.246(5) Uani 1 1 d .
H1BA H 0.4171 1.4131 0.2644 0.295 Uiso 1 1 calc R
C2B C 0.6722(15) 1.5512(13) 0.2696(14) 0.258(6) Uani 1 1 d U
H2BA H 0.7442 1.5693 0.2680 0.310 Uiso 1 1 calc R
C3B C 0.519(2) 1.4754(19) 0.4069(12) 0.326(10) Uani 1 1 d .
H3BA H 0.4885 1.5316 0.4365 0.488 Uiso 1 1 calc R
H3BB H 0.5769 1.4684 0.4409 0.488 Uiso 1 1 calc R
H3BC H 0.4698 1.4108 0.3872 0.488 Uiso 1 1 calc R
C4B C 0.552(2) 1.4999(15) 0.3380(14) 0.263(6) Uani 1 1 d U
C5B C 0.6515(17) 1.5486(14) 0.3373(13) 0.264(6) Uani 1 1 d U
H5BA H 0.7064 1.5679 0.3839 0.317 Uiso 1 1 calc R
C6B C 0.6081(19) 1.5113(15) 0.2016(14) 0.274(6) Uani 1 1 d U
C7B C 0.5134(16) 1.4616(14) 0.2003(13) 0.263(6) Uani 1 1 d U
H7BA H 0.4701 1.4183 0.1489 0.316 Uiso 1 1 calc R
C8B C 0.652(2) 1.514(2) 0.1247(17) 0.335(9) Uani 1 1 d U
H8BA H 0.7256 1.5152 0.1287 0.402 Uiso 1 1 calc R
C9B C 0.613(2) 1.618(2) 0.1139(16) 0.360(10) Uani 1 1 d U
H9BA H 0.6335 1.6285 0.0681 0.540 Uiso 1 1 calc R
H9BB H 0.6434 1.6789 0.1602 0.540 Uiso 1 1 calc R
H9BC H 0.5405 1.6079 0.1070 0.540 Uiso 1 1 calc R
C10B C 0.582(2) 1.4300(18) 0.0489(14) 0.343(11) Uani 1 1 d .
H10E H 0.6084 1.4310 0.0030 0.515 Uiso 1 1 calc R
H10F H 0.5143 1.4455 0.0441 0.515 Uiso 1 1 calc R
H10G H 0.5795 1.3615 0.0529 0.515 Uiso 1 1 calc R
O1W O -0.3873(18) 0.1439(17) -0.0719(13) 0.270(7) Uani 0.50 1 d PU
O2W O -0.267(2) 0.772(2) 0.5573(17) 0.308(10) Uani 0.50 1 d PU
O3W O -0.2163(19) 0.7991(18) 0.4712(14) 0.282(8) Uani 0.50 1 d PU
O4W O -0.174(2) 0.819(2) 0.3600(18) 0.329(11) Uani 0.50 1 d PU
S3 S 0.9625(4) 0.5169(4) 0.2228(3) 0.2446(16) Uani 1 1 d .
S4 S 0.7305(5) 0.7592(4) -0.0877(4) 0.2548(18) Uani 1 1 d .
F1S F 1.0561(8) 0.6568(8) 0.1773(5) 0.270(3) Uani 1 1 d U
F3S F 0.9847(8) 0.5138(8) 0.0844(6) 0.275(4) Uani 1 1 d .
F2S F 0.8976(9) 0.6244(8) 0.1406(6) 0.278(4) Uani 1 1 d .
F4S F 0.7043(10) 0.5839(9) -0.0640(7) 0.288(4) Uani 1 1 d .
F6S F 0.7912(10) 0.7119(11) 0.0338(8) 0.325(5) Uani 1 1 d .
F5S F 0.8545(10) 0.6425(9) -0.0622(8) 0.297(4) Uani 1 1 d .
O1S O 0.8778(8) 0.4339(8) 0.1806(6) 0.243(3) Uani 1 1 d .
O2S O 1.0573(8) 0.4843(8) 0.2346(6) 0.246(3) Uani 1 1 d .
O3S O 0.9448(8) 0.5959(8) 0.2901(6) 0.247(3) Uani 1 1 d .
O4S O 0.8073(9) 0.8484(9) -0.0525(7) 0.269(4) Uani 1 1 d .
O5S O 0.6344(10) 0.7694(9) -0.0691(7) 0.274(4) Uani 1 1 d .
O6S O 0.7300(9) 0.7089(9) -0.1695(8) 0.272(4) Uani 1 1 d .
C1S C 0.9715(17) 0.5826(16) 0.1525(12) 0.250(5) Uani 1 1 d U
C2S C 0.7695(17) 0.671(2) -0.0460(14) 0.266(7) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0021 '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'
N N -0.0031 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0042 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0054 0.0133 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1577 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.1448 1.0405 '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
O5 Ru1 C2A 152.8(6) . .
O5 Ru1 N1 86.1(6) . .
C2A Ru1 N1 91.7(6) . .
O5 Ru1 C8A 94.2(6) . .
C2A Ru1 C8A 66.0(7) . .
N1 Ru1 C8A 128.0(7) . .
O5 Ru1 C9A 96.7(6) . .
C2A Ru1 C9A 79.9(7) . .
N1 Ru1 C9A 166.9(7) . .
C8A Ru1 C9A 39.2(6) . .
O5 Ru1 O6 77.8(5) . .
C2A Ru1 O6 128.9(6) . .
N1 Ru1 O6 82.8(4) . .
C8A Ru1 O6 148.0(7) . .
C9A Ru1 O6 110.3(6) . .
O5 Ru1 C3A 161.6(5) . .
C2A Ru1 C3A 37.3(6) . .
N1 Ru1 C3A 111.6(7) . .
C8A Ru1 C3A 79.1(6) . .
C9A Ru1 C3A 67.2(6) . .
O6 Ru1 C3A 98.8(5) . .
O5 Ru1 C1A 115.2(6) . .
C2A Ru1 C1A 38.2(6) . .
N1 Ru1 C1A 97.2(6) . .
C8A Ru1 C1A 37.0(6) . .
C9A Ru1 C1A 70.1(7) . .
O6 Ru1 C1A 167.1(6) . .
C3A Ru1 C1A 69.1(6) . .
O5 Ru1 C4A 124.3(5) . .
C2A Ru1 C4A 68.0(6) . .
N1 Ru1 C4A 146.3(7) . .
C8A Ru1 C4A 69.3(6) . .
C9A Ru1 C4A 38.0(6) . .
O6 Ru1 C4A 89.6(5) . .
C3A Ru1 C4A 37.2(5) . .
C1A Ru1 C4A 83.3(7) . .
O4 Ru2 C7B 96.1(7) . .
O4 Ru2 N4 83.7(5) . 2_566
C7B Ru2 N4 116.7(8) . 2_566
O4 Ru2 O3 77.5(5) . .
C7B Ru2 O3 157.1(7) . .
N4 Ru2 O3 84.7(5) 2_566 .
O4 Ru2 C6B 91.8(7) . .
C7B Ru2 C6B 37.8(7) . .
N4 Ru2 C6B 153.7(8) 2_566 .
O3 Ru2 C6B 119.7(7) . .
O4 Ru2 C4B 162.6(8) . .
C7B Ru2 C4B 68.4(8) . .
N4 Ru2 C4B 96.1(7) 2_566 .
O3 Ru2 C4B 119.8(8) . .
C6B Ru2 C4B 80.6(8) . .
O4 Ru2 C2B 114.2(7) . .
C7B Ru2 C2B 66.3(7) . .
N4 Ru2 C2B 161.9(8) 2_566 .
O3 Ru2 C2B 95.9(6) . .
C6B Ru2 C2B 35.9(6) . .
C4B Ru2 C2B 67.8(8) . .
O4 Ru2 C1B 124.7(7) . .
C7B Ru2 C1B 38.2(7) . .
N4 Ru2 C1B 92.7(6) 2_566 .
O3 Ru2 C1B 157.3(7) . .
C6B Ru2 C1B 68.6(7) . .
C4B Ru2 C1B 37.9(7) . .
C2B Ru2 C1B 79.7(7) . .
O4 Ru2 C5B 149.1(8) . .
C7B Ru2 C5B 80.2(7) . .
N4 Ru2 C5B 125.6(9) 2_566 .
O3 Ru2 C5B 94.0(6) . .
C6B Ru2 C5B 66.3(8) . .
C4B Ru2 C5B 39.3(7) . .
C2B Ru2 C5B 36.3(7) . .
C1B Ru2 C5B 69.1(7) . .
C35 O3 Ru2 114.4(11) . .
C36 O4 Ru2 110.9(12) . .
C35 O5 Ru1 111.7(12) . .
C36 O6 Ru1 109.5(13) . .
C2 N1 C1 116.3(14) . .
C2 N1 Ru1 123.3(14) . .
C1 N1 Ru1 120.3(14) . .
C14 N2 C13 125.3(16) . .
C22 N3 C21 129.4(16) . .
C34 N4 C33 118.5(14) . .
C34 N4 Ru2 122.4(14) . 2_566
C33 N4 Ru2 118.8(13) . 2_566
C3 C1 N1 121.5(16) . .
N1 C2 C4 125.4(16) . .
C1 C3 C5 120.1(18) . .
C2 C4 C5 120.2(18) . .
C3 C5 C4 116.6(18) . .
C3 C5 C6 118.7(19) . .
C4 C5 C6 124(2) . .
C7 C6 C5 176.5(18) . .
C6 C7 C8 175(2) . .
C9 C8 C7 121.8(19) . .
C9 C8 C10 118.1(18) . .
C7 C8 C10 120.0(17) . .
C12 C9 C8 124.1(19) . .
C11 C10 C8 118.6(17) . .
C10 C11 C13 120.5(18) . .
C9 C12 C13 120.1(17) . .
C12 C13 N2 128.1(17) . .
C12 C13 C11 118.6(16) . .
N2 C13 C11 113.3(18) . .
O1 C14 N2 121.9(19) . .
O1 C14 C15 120.7(18) . .
N2 C14 C15 117(2) . .
C16 C15 C17 117.7(17) . .
C16 C15 C14 120.4(19) . .
C17 C15 C14 121(2) . .
C15 C16 C18 124.9(17) . .
C19 C17 C15 120.1(17) . .
C16 C18 C20 117.8(16) . .
C17 C19 C20 121.2(16) . .
C19 C20 C18 118.0(17) . .
C19 C20 C21 117(2) . .
C18 C20 C21 125(2) . .
O2 C21 N3 122.0(18) . .
O2 C21 C20 118(2) . .
N3 C21 C20 120(2) . .
N3 C22 C23 122.0(18) . .
N3 C22 C24 124.3(15) . .
C23 C22 C24 113.7(19) . .
C25 C23 C22 123.8(18) . .
C26 C24 C22 120.9(17) . .
C27 C25 C23 124.4(17) . .
C24 C26 C27 123.2(17) . .
C28 C27 C25 120.7(17) . .
C28 C27 C26 125.3(17) . .
C25 C27 C26 113.9(18) . .
C29 C28 C27 176.8(18) . .
C28 C29 C30 173.6(18) . .
C31 C30 C32 119.7(17) . .
C31 C30 C29 120.4(17) . .
C32 C30 C29 119.9(18) . .
C30 C31 C33 119.9(16) . .
C30 C32 C34 118.7(16) . .
C31 C33 N4 120.7(14) . .
N4 C34 C32 122.0(15) . .
O3 C35 O5 123.5(17) . .
O3 C35 C36 115.5(19) . .
O5 C35 C36 121(2) . .
O6 C36 O4 118(2) . .
O6 C36 C35 120(2) . .
O4 C36 C35 121(2) . .
C8A C1A C2A 112.6(17) . .
C8A C1A C6A 121.7(16) . .
C2A C1A C6A 125.6(15) . .
C8A C1A Ru1 68.4(10) . .
C2A C1A Ru1 68.9(10) . .
C6A C1A Ru1 131.1(12) . .
C3A C2A C1A 124.3(16) . .
C3A C2A Ru1 72.2(9) . .
C1A C2A Ru1 72.9(10) . .
C2A C3A C4A 123.7(16) . .
C2A C3A Ru1 70.5(10) . .
C4A C3A Ru1 75.2(9) . .
C9A C4A C3A 113.4(16) . .
C9A C4A C5A 123.1(16) . .
C3A C4A C5A 122.8(15) . .
C9A C4A Ru1 67.1(9) . .
C3A C4A Ru1 67.6(10) . .
C5A C4A Ru1 126.5(12) . .
C10A C6A C1A 118.5(13) . .
C10A C6A C7A 111.7(13) . .
C1A C6A C7A 105.9(14) . .
C1A C8A C9A 125.9(17) . .
C1A C8A Ru1 74.6(10) . .
C9A C8A Ru1 72.0(10) . .
C4A C9A C8A 119.9(17) . .
C4A C9A Ru1 74.9(10) . .
C8A C9A Ru1 68.8(9) . .
C4B C1B C7B 117.2(18) . .
C4B C1B Ru2 70.2(11) . .
C7B C1B Ru2 68.4(10) . .
C6B C2B C5B 125(2) . .
C6B C2B Ru2 73.2(12) . .
C5B C2B Ru2 72.1(12) . .
C1B C4B C5B 118.8(19) . .
C1B C4B C3B 114(2) . .
C5B C4B C3B 126(2) . .
C1B C4B Ru2 71.9(11) . .
C5B C4B Ru2 70.4(12) . .
C3B C4B Ru2 122.2(13) . .
C2B C5B C4B 118.6(19) . .
C2B C5B Ru2 71.5(11) . .
C4B C5B Ru2 70.3(11) . .
C2B C6B C7B 118(2) . .
C2B C6B C8B 117(2) . .
C7B C6B C8B 125(2) . .
C2B C6B Ru2 70.9(11) . .
C7B C6B Ru2 68.6(11) . .
C8B C6B Ru2 126.2(15) . .
C6B C7B C1B 122.7(19) . .
C6B C7B Ru2 73.6(12) . .
C1B C7B Ru2 73.4(10) . .
C10B C8B C9B 98(2) . .
C10B C8B C6B 109(2) . .
C9B C8B C6B 101(2) . .
O2S S3 O3S 114.5(7) . .
O2S S3 O1S 115.0(6) . .
O3S S3 O1S 115.5(6) . .
O2S S3 C1S 105.3(9) . .
O3S S3 C1S 103.4(9) . .
O1S S3 C1S 100.7(8) . .
O4S S4 O5S 116.4(8) . .
O4S S4 O6S 112.1(7) . .
O5S S4 O6S 115.1(8) . .
O4S S4 C2S 104.0(10) . .
O5S S4 C2S 104.0(10) . .
O6S S4 C2S 103.2(10) . .
F2S C1S F3S 110.8(17) . .
F2S C1S F1S 108.3(17) . .
F3S C1S F1S 104.6(16) . .
F2S C1S S3 113.7(15) . .
F3S C1S S3 109.0(13) . .
F1S C1S S3 110.1(14) . .
F4S C2S F5S 106(2) . .
F4S C2S F6S 105.7(17) . .
F5S C2S F6S 102.3(17) . .
F4S C2S S4 115.3(14) . .
F5S C2S S4 114.3(15) . .
F6S C2S S4 112.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O5 2.093(11) .
Ru1 C2A 2.133(16) .
Ru1 N1 2.102(13) .
Ru1 C8A 2.107(16) .
Ru1 C9A 2.149(16) .
Ru1 O6 2.150(10) .
Ru1 C3A 2.155(16) .
Ru1 C1A 2.185(19) .
Ru1 C4A 2.253(17) .
Ru2 O4 2.073(11) .
Ru2 C7B 2.111(19) .
Ru2 N4 2.125(12) 2_566
Ru2 O3 2.132(11) .
Ru2 C6B 2.18(2) .
Ru2 C4B 2.154(19) .
Ru2 C2B 2.147(17) .
Ru2 C1B 2.177(17) .
Ru2 C5B 2.155(19) .
O1 C14 1.21(2) .
O2 C21 1.28(2) .
O3 C35 1.259(19) .
O4 C36 1.32(2) .
O5 C35 1.233(19) .
O6 C36 1.25(2) .
N1 C2 1.283(19) .
N1 C1 1.40(2) .
N2 C14 1.38(2) .
N2 C13 1.44(2) .
N3 C22 1.33(2) .
N3 C21 1.34(2) .
N4 C34 1.290(18) .
N4 C33 1.394(19) .
N4 Ru2 2.125(12) 2_566
C1 C3 1.35(2) .
C2 C4 1.35(2) .
C3 C5 1.40(2) .
C4 C5 1.37(2) .
C5 C6 1.48(3) .
C6 C7 1.20(3) .
C7 C8 1.38(3) .
C8 C9 1.36(2) .
C8 C10 1.47(2) .
C9 C12 1.36(2) .
C10 C11 1.34(2) .
C11 C13 1.48(2) .
C12 C13 1.35(2) .
C14 C15 1.50(2) .
C15 C16 1.35(2) .
C15 C17 1.43(2) .
C16 C18 1.39(2) .
C17 C19 1.37(2) .
C18 C20 1.42(2) .
C19 C20 1.43(2) .
C20 C21 1.47(2) .
C22 C23 1.38(2) .
C22 C24 1.45(2) .
C23 C25 1.37(2) .
C24 C26 1.39(2) .
C25 C27 1.37(2) .
C26 C27 1.41(2) .
C27 C28 1.33(2) .
C28 C29 1.19(2) .
C29 C30 1.51(3) .
C30 C31 1.327(19) .
C30 C32 1.37(2) .
C31 C33 1.374(19) .
C32 C34 1.41(2) .
C35 C36 1.40(3) .
C1A C8A 1.36(2) .
C1A C2A 1.41(2) .
C1A C6A 1.46(2) .
C2A C3A 1.37(2) .
C3A C4A 1.41(2) .
C4A C9A 1.44(2) .
C4A C5A 1.50(2) .
C6A C10A 1.431(19) .
C6A C7A 1.62(2) .
C8A C9A 1.43(2) .
C1B C4B 1.41(3) .
C1B C7B 1.40(2) .
C2B C6B 1.33(2) .
C2B C5B 1.34(2) .
C3B C4B 1.55(3) .
C4B C5B 1.45(3) .
C6B C7B 1.39(3) .
C6B C8B 1.64(3) .
C8B C10B 1.59(3) .
C8B C9B 1.67(3) .
S3 O2S 1.447(11) .
S3 O3S 1.448(10) .
S3 O1S 1.453(10) .
S3 C1S 1.83(2) .
S4 O4S 1.423(12) .
S4 O5S 1.429(13) .
S4 O6S 1.450(13) .
S4 C2S 1.76(2) .
F1S C1S 1.366(18) .
F3S C1S 1.37(2) .
F2S C1S 1.26(2) .
F4S C2S 1.33(2) .
F6S C2S 1.37(2) .
F5S C2S 1.33(2) .
