#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:32:45 +0100 (vie 25 de mar de 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004978.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_7004978
loop_
_publ_author_name
'Derossi, Sofia'
'Adams, Harry'
'Ward, Michael D.'
_publ_section_title
;
 Hydrogen-bonded assemblies of ruthenium(II)-biimidazole complex
 cations and cyanometallate anions: structures and photophysics.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              33
_journal_page_last               36
_journal_paper_doi               10.1039/b614346f
_journal_year                    2007
_chemical_formula_sum            'C66 H55 Co N26 Ru2'
_chemical_formula_weight         1473.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.310(9)
_cell_length_b                   14.860(3)
_cell_length_c                   22.980(5)
_cell_measurement_temperature    273(2)
_cell_volume                     13674(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-2'
_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  0.1301
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            293518
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_correction_T_min  0.8092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         15632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+78.1028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                9301
_reflns_number_total             15632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614346f.txt
_cod_data_source_block           imw607
_cod_original_cell_volume        13674(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.216855(10) 0.01220(3) 0.163807(18) 0.02324(11) Uani 1 1 d . . .
Ru2 Ru 0.086193(11) 0.00979(3) 0.24902(2) 0.03143(13) Uani 1 1 d . . .
N11 N 0.21581(11) -0.0709(3) 0.0912(2) 0.0264(9) Uani 1 1 d . . .
C12 C 0.19887(12) -0.1495(3) 0.0832(2) 0.0255(11) Uani 1 1 d . . .
C13 C 0.19314(13) -0.2087(3) 0.0319(2) 0.0278(11) Uani 1 1 d . . .
H13A H 0.1802 -0.2600 0.0252 0.033 Uiso 1 1 calc R . .
C14 C 0.20712(13) -0.1894(3) -0.0087(2) 0.0314(12) Uani 1 1 d . . .
H14A H 0.2035 -0.2275 -0.0435 0.038 Uiso 1 1 calc R . .
C15 C 0.22655(14) -0.1131(3) 0.0028(3) 0.0338(13) Uani 1 1 d . . .
H15A H 0.2374 -0.1017 -0.0222 0.041 Uiso 1 1 calc R . .
C16 C 0.22963(13) -0.0542(3) 0.0515(2) 0.0293(11) Uani 1 1 d . . .
H16A H 0.2416 -0.0012 0.0573 0.035 Uiso 1 1 calc R . .
N21 N 0.19930(10) -0.1048(3) 0.18368(19) 0.0252(9) Uani 1 1 d . . .
C22 C 0.18958(12) -0.1688(3) 0.1359(2) 0.0259(11) Uani 1 1 d . . .
C23 C 0.17435(13) -0.2491(3) 0.1400(2) 0.0288(11) Uani 1 1 d . . .
H23A H 0.1672 -0.2916 0.1064 0.035 Uiso 1 1 calc R . .
C24 C 0.17014(13) -0.2638(3) 0.1953(2) 0.0291(11) Uani 1 1 d . . .
H24A H 0.1606 -0.3171 0.1999 0.035 Uiso 1 1 calc R . .
C25 C 0.18017(13) -0.1988(3) 0.2430(2) 0.0300(12) Uani 1 1 d . . .
H25A H 0.1772 -0.2076 0.2800 0.036 Uiso 1 1 calc R . .
C26 C 0.19455(13) -0.1205(3) 0.2364(2) 0.0299(12) Uani 1 1 d . . .
H26A H 0.2012 -0.0772 0.2694 0.036 Uiso 1 1 calc R . .
N31 N 0.26494(11) -0.0143(3) 0.2333(2) 0.0281(9) Uani 1 1 d . . .
C32 C 0.27431(13) 0.0194(3) 0.2946(2) 0.0285(11) Uani 1 1 d . . .
C33 C 0.30514(14) 0.0015(4) 0.3471(3) 0.0376(13) Uani 1 1 d . . .
H33A H 0.3105 0.0233 0.3888 0.045 Uiso 1 1 calc R . .
C34 C 0.32783(15) -0.0490(4) 0.3373(3) 0.0501(16) Uani 1 1 d . . .
H34A H 0.3487 -0.0620 0.3723 0.060 Uiso 1 1 calc R . .
C35 C 0.31920(16) -0.0803(4) 0.2740(3) 0.0494(16) Uani 1 1 d . . .
H35A H 0.3344 -0.1127 0.2658 0.059 Uiso 1 1 calc R . .
C36 C 0.28760(13) -0.0623(4) 0.2238(3) 0.0353(13) Uani 1 1 d . . .
H36A H 0.2817 -0.0842 0.1819 0.042 Uiso 1 1 calc R . .
N41 N 0.21999(11) 0.0857(3) 0.24242(19) 0.0264(9) Uani 1 1 d . . .
C42 C 0.24919(13) 0.0785(3) 0.2994(2) 0.0276(11) Uani 1 1 d . . .
C43 C 0.25466(14) 0.1269(3) 0.3552(3) 0.0336(12) Uani 1 1 d . . .
H43A H 0.2746 0.1209 0.3938 0.040 Uiso 1 1 calc R . .
C44 C 0.22976(14) 0.1846(4) 0.3524(3) 0.0351(13) Uani 1 1 d . . .
H44A H 0.2332 0.2188 0.3889 0.042 Uiso 1 1 calc R . .
C45 C 0.20001(14) 0.1906(3) 0.2951(3) 0.0330(12) Uani 1 1 d . . .
H45A H 0.1830 0.2280 0.2926 0.040 Uiso 1 1 calc R . .
C46 C 0.19588(13) 0.1405(3) 0.2417(3) 0.0292(11) Uani 1 1 d . . .
H46A H 0.1757 0.1442 0.2033 0.035 Uiso 1 1 calc R . .
N51 N 0.22680(10) 0.1318(3) 0.1274(2) 0.0281(10) Uani 1 1 d . . .
C52 C 0.25371(14) 0.1855(4) 0.1353(3) 0.0353(13) Uani 1 1 d . . .
H52A H 0.2762 0.1716 0.1612 0.042 Uiso 1 1 calc R . .
C53 C 0.24140(14) 0.2626(4) 0.0986(3) 0.0383(13) Uani 1 1 d . . .
H53A H 0.2539 0.3095 0.0947 0.046 Uiso 1 1 calc R . .
N54 N 0.20764(11) 0.2574(3) 0.0691(2) 0.0322(10) Uani 1 1 d . . .
H54A H 0.1939 0.2973 0.0438 0.039 Uiso 1 1 calc R . .
C55 C 0.19943(13) 0.1780(3) 0.0866(2) 0.0255(11) Uani 1 1 d . . .
N61 N 0.16893(10) 0.0566(3) 0.09803(18) 0.0228(9) Uani 1 1 d . . .
C62 C 0.13649(13) 0.0294(4) 0.0751(2) 0.0317(12) Uani 1 1 d . . .
H62A H 0.1296 -0.0237 0.0865 0.038 Uiso 1 1 calc R . .
C63 C 0.11566(15) 0.0946(4) 0.0319(3) 0.0389(13) Uani 1 1 d . . .
H63A H 0.0925 0.0934 0.0091 0.047 Uiso 1 1 calc R . .
N64 N 0.13625(11) 0.1612(3) 0.0296(2) 0.0318(10) Uani 1 1 d . . .
H64A H 0.1300 0.2100 0.0070 0.038 Uiso 1 1 calc R . .
C65 C 0.16757(12) 0.1358(3) 0.0691(2) 0.0263(11) Uani 1 1 d . . .
N71 N 0.10148(11) 0.1316(3) 0.2297(2) 0.0324(10) Uani 1 1 d . . .
C72 C 0.10196(13) 0.2021(4) 0.2685(3) 0.0356(13) Uani 1 1 d . . .
C73 C 0.10327(14) 0.2908(4) 0.2510(3) 0.0411(14) Uani 1 1 d . . .
H73A H 0.1030 0.3375 0.2776 0.049 Uiso 1 1 calc R . .
C74 C 0.10503(15) 0.3091(4) 0.1938(3) 0.0459(15) Uani 1 1 d . . .
H74A H 0.1056 0.3682 0.1812 0.055 Uiso 1 1 calc R . .
C75 C 0.10595(15) 0.2385(4) 0.1558(3) 0.0420(14) Uani 1 1 d . . .
H75A H 0.1078 0.2493 0.1178 0.050 Uiso 1 1 calc R . .
C76 C 0.10400(14) 0.1509(4) 0.1751(3) 0.0363(13) Uani 1 1 d . . .
H76A H 0.1045 0.1036 0.1490 0.044 Uiso 1 1 calc R . .
N81 N 0.09055(11) 0.0862(3) 0.3277(2) 0.0358(11) Uani 1 1 d . . .
C82 C 0.09879(13) 0.1743(4) 0.3270(3) 0.0376(13) Uani 1 1 d . . .
C83 C 0.10455(15) 0.2321(4) 0.3792(3) 0.0454(15) Uani 1 1 d . . .
H83A H 0.1103 0.2919 0.3783 0.055 Uiso 1 1 calc R . .
C84 C 0.10151(16) 0.1990(5) 0.4319(3) 0.0517(17) Uani 1 1 d . . .
H84A H 0.1054 0.2362 0.4674 0.062 Uiso 1 1 calc R . .
C85 C 0.09264(16) 0.1106(4) 0.4320(3) 0.0475(16) Uani 1 1 d . . .
H85A H 0.0902 0.0880 0.4672 0.057 Uiso 1 1 calc R . .
C86 C 0.08729(15) 0.0550(4) 0.3792(3) 0.0427(14) Uani 1 1 d . . .
H86A H 0.0814 -0.0049 0.3796 0.051 Uiso 1 1 calc R . .
N91 N 0.13097(10) -0.0480(3) 0.3116(2) 0.0302(10) Uani 1 1 d . . .
C92 C 0.12931(13) -0.1305(4) 0.3359(3) 0.0317(12) Uani 1 1 d . . .
C93 C 0.15749(14) -0.1711(4) 0.3860(3) 0.0367(13) Uani 1 1 d . . .
H93A H 0.1558 -0.2267 0.4029 0.044 Uiso 1 1 calc R . .
C94 C 0.18761(14) -0.1282(4) 0.4101(3) 0.0353(13) Uani 1 1 d . . .
H94A H 0.2066 -0.1542 0.4436 0.042 Uiso 1 1 calc R . .
C95 C 0.18965(14) -0.0458(4) 0.3842(3) 0.0342(12) Uani 1 1 d . . .
H95A H 0.2101 -0.0167 0.3992 0.041 Uiso 1 1 calc R . .
C96 C 0.16095(13) -0.0077(4) 0.3360(3) 0.0322(12) Uani 1 1 d . . .
H96A H 0.1624 0.0484 0.3196 0.039 Uiso 1 1 calc R . .
N101 N 0.07098(11) -0.1122(3) 0.2664(2) 0.0360(11) Uani 1 1 d . . .
C102 C 0.09584(14) -0.1716(4) 0.3050(3) 0.0348(13) Uani 1 1 d . . .
C103 C 0.08982(15) -0.2626(4) 0.3093(3) 0.0427(14) Uani 1 1 d . . .
H10A H 0.1073 -0.3006 0.3358 0.051 Uiso 1 1 calc R . .
C104 C 0.05781(16) -0.2964(4) 0.2740(3) 0.0508(16) Uani 1 1 d . . .
H10B H 0.0534 -0.3569 0.2766 0.061 Uiso 1 1 calc R . .
C105 C 0.03211(16) -0.2368(4) 0.2341(3) 0.0513(17) Uani 1 1 d . . .
H10C H 0.0104 -0.2575 0.2090 0.062 Uiso 1 1 calc R . .
C106 C 0.03974(15) -0.1466(4) 0.2328(3) 0.0459(15) Uani 1 1 d . . .
H10D H 0.0224 -0.1075 0.2074 0.055 Uiso 1 1 calc R . .
N111 N 0.07811(11) -0.0522(3) 0.1614(2) 0.0320(10) Uani 1 1 d . . .
C112 C 0.09180(14) -0.1179(3) 0.1391(3) 0.0358(13) Uani 1 1 d . . .
H11C H 0.1118 -0.1480 0.1641 0.043 Uiso 1 1 calc R . .
C113 C 0.07085(14) -0.1309(4) 0.0738(3) 0.0378(13) Uani 1 1 d . . .
H11B H 0.0746 -0.1716 0.0472 0.045 Uiso 1 1 calc R . .
N114 N 0.04341(12) -0.0757(3) 0.0526(2) 0.0401(12) Uani 1 1 d . . .
C115 C 0.04888(14) -0.0309(4) 0.1071(3) 0.0357(13) Uani 1 1 d . . .
N121 N 0.03935(11) 0.0583(3) 0.1828(2) 0.0372(11) Uani 1 1 d . . .
C122 C 0.01671(14) 0.1214(4) 0.1826(3) 0.0430(15) Uani 1 1 d . . .
H12E H 0.0180 0.1507 0.2195 0.052 Uiso 1 1 calc R . .
C123 C -0.00752(15) 0.1331(4) 0.1200(3) 0.0459(15) Uani 1 1 d . . .
H12F H -0.0258 0.1714 0.1061 0.055 Uiso 1 1 calc R . .
N124 N 0.00008(11) 0.0769(3) 0.0804(2) 0.0409(12) Uani 1 1 d . . .
H12D H -0.0113 0.0708 0.0384 0.049 Uiso 1 1 calc R . .
C125 C 0.02879(13) 0.0338(4) 0.1204(3) 0.0353(13) Uani 1 1 d . . .
C1S C 0.0636(2) 0.4712(7) 0.9353(5) 0.101(3) Uiso 1 1 d . . .
H1S1 H 0.0717 0.5310 0.9360 0.151 Uiso 1 1 calc R . .
H1S2 H 0.0396 0.4714 0.9127 0.151 Uiso 1 1 calc R . .
H1S3 H 0.0717 0.4317 0.9130 0.151 Uiso 1 1 calc R . .
N1S N 0.08440(18) 0.4169(6) 1.0556(3) 0.092(2) Uani 1 1 d . . .
C2S C 0.0753(2) 0.4396(6) 1.0029(4) 0.072(2) Uiso 1 1 d . . .
N2S N 0.0229(3) 0.4332(9) 0.6243(5) 0.153(4) Uani 1 1 d . . .
C3S C 0.0872(2) 0.4034(7) 0.6660(5) 0.102(3) Uiso 1 1 d . . .
H3S1 H 0.0995 0.4296 0.7089 0.153 Uiso 1 1 calc R . .
H3S2 H 0.0939 0.4308 0.6362 0.153 Uiso 1 1 calc R . .
H3S3 H 0.0916 0.3399 0.6684 0.153 Uiso 1 1 calc R . .
N3S N 0.0419(3) 0.1506(10) 0.9046(6) 0.193(6) Uani 1 1 d . . .
C4S C 0.0505(3) 0.4189(8) 0.6415(6) 0.106(3) Uiso 1 1 d . . .
C5S C 0.0175(3) 0.2401(9) 0.9678(6) 0.142(5) Uiso 1 1 d . . .
H5S1 H 0.0033 0.2858 0.9385 0.213 Uiso 1 1 calc R . .
H5S2 H 0.0350 0.2680 1.0060 0.213 Uiso 1 1 calc R . .
H5S3 H 0.0045 0.2020 0.9810 0.213 Uiso 1 1 calc R . .
N5S N 0.0428(4) 0.6660(10) 0.9832(7) 0.088(4) Uiso 0.50 1 d P . .
C6S C 0.0312(4) 0.1893(11) 0.9362(8) 0.139(6) Uiso 1 1 d . . .
N6S N 0.0203(4) 0.7048(12) 0.7918(8) 0.104(5) Uiso 0.50 1 d P A -1
C7S C -0.0197(5) 0.6458(15) 0.8968(10) 0.115(7) Uiso 0.50 1 d P . .
H7S1 H -0.0296 0.7039 0.8813 0.172 Uiso 0.50 1 calc PR . .
H7S2 H -0.0315 0.6154 0.9165 0.172 Uiso 0.50 1 calc PR . .
H7S3 H -0.0211 0.6109 0.8604 0.172 Uiso 0.50 1 calc PR . .
C8S C 0.0162(5) 0.6572(12) 0.9469(9) 0.081(5) Uiso 0.50 1 d P . .
C11S C 0.0130(4) 0.6356(13) 0.7735(9) 0.088(6) Uiso 0.50 1 d P A -1
C12S C -0.0025(11) 0.5369(10) 0.754(3) 0.096(6) Uiso 0.50 1 d P A -1
H12A H 0.0110 0.5087 0.7374 0.144 Uiso 0.50 1 d PR A -1
H12B H -0.0012 0.5028 0.7907 0.144 Uiso 0.50 1 d PR A -1
H12C H -0.0253 0.5393 0.7201 0.144 Uiso 0.50 1 d PR A -1
Co1 Co 0.156813(17) 0.49036(4) -0.08215(3) 0.02464(16) Uani 1 1 d . . .
C201 C 0.16360(13) 0.4148(4) -0.1421(3) 0.0312(12) Uani 1 1 d . . .
N201 N 0.16665(12) 0.3692(3) -0.1800(2) 0.0394(11) Uani 1 1 d . . .
C202 C 0.17172(13) 0.5915(3) -0.1126(2) 0.0282(11) Uani 1 1 d . . .
N202 N 0.18128(12) 0.6521(3) -0.1296(2) 0.0351(11) Uani 1 1 d . . .
C203 C 0.20138(14) 0.4701(3) -0.0151(3) 0.0299(12) Uani 1 1 d . . .
N203 N 0.22798(12) 0.4561(3) 0.0269(2) 0.0380(11) Uani 1 1 d . . .
C204 C 0.14862(13) 0.5671(3) -0.0243(2) 0.0282(11) Uani 1 1 d . . .
N204 N 0.14331(12) 0.6109(3) 0.0103(2) 0.0371(11) Uani 1 1 d . . .
C205 C 0.14379(12) 0.3906(3) -0.0474(2) 0.0264(11) Uani 1 1 d . . .
N205 N 0.13688(11) 0.3302(3) -0.0246(2) 0.0341(10) Uani 1 1 d . . .
C206 C 0.11200(14) 0.5074(3) -0.1497(3) 0.0302(11) Uani 1 1 d . . .
N206 N 0.08500(12) 0.5163(3) -0.1895(2) 0.0397(11) 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 0.0033 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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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
N31 Ru1 N21 92.61(16) . . ?
N31 Ru1 N11 97.44(16) . . ?
N21 Ru1 N11 78.90(15) . . ?
N31 Ru1 N41 78.81(16) . . ?
N21 Ru1 N41 97.40(15) . . ?
N11 Ru1 N41 174.68(16) . . ?
N31 Ru1 N61 172.32(15) . . ?
N21 Ru1 N61 92.80(16) . . ?
N11 Ru1 N61 88.95(16) . . ?
N41 Ru1 N61 95.09(16) . . ?
N31 Ru1 N51 97.18(16) . . ?
N21 Ru1 N51 169.66(16) . . ?
N11 Ru1 N51 96.46(15) . . ?
N41 Ru1 N51 87.79(15) . . ?
N61 Ru1 N51 77.79(16) . . ?
N101 Ru2 N91 78.76(17) . . ?
N101 Ru2 N71 178.79(17) . . ?
N91 Ru2 N71 101.37(17) . . ?
N101 Ru2 N81 102.66(18) . . ?
N91 Ru2 N81 87.63(17) . . ?
N71 Ru2 N81 78.55(18) . . ?
N101 Ru2 N121 97.38(18) . . ?
N91 Ru2 N121 175.48(19) . . ?
N71 Ru2 N121 82.44(18) . . ?
N81 Ru2 N121 95.56(18) . . ?
N101 Ru2 N111 82.77(17) . . ?
N91 Ru2 N111 99.27(17) . . ?
N71 Ru2 N111 96.02(17) . . ?
N81 Ru2 N111 172.01(17) . . ?
N121 Ru2 N111 77.78(18) . . ?
C16 N11 C12 118.5(4) . . ?
C16 N11 Ru1 126.5(3) . . ?
C12 N11 Ru1 114.9(3) . . ?
N11 C12 C13 121.7(4) . . ?
N11 C12 C22 114.4(4) . . ?
C13 C12 C22 123.8(4) . . ?
C14 C13 C12 118.5(5) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
N11 C16 C15 122.0(5) . . ?
N11 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C26 N21 C22 118.5(4) . . ?
C26 N21 Ru1 126.1(3) . . ?
C22 N21 Ru1 115.2(3) . . ?
N21 C22 C23 121.7(4) . . ?
N21 C22 C12 114.5(4) . . ?
C23 C22 C12 123.7(4) . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
N21 C26 C25 121.9(5) . . ?
N21 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C36 N31 C32 118.0(4) . . ?
C36 N31 Ru1 126.0(3) . . ?
C32 N31 Ru1 116.1(3) . . ?
N31 C32 C33 122.2(5) . . ?
N31 C32 C42 114.6(4) . . ?
C33 C32 C42 123.2(5) . . ?
C34 C33 C32 119.4(5) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 119.1(5) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C36 C35 C34 118.7(5) . . ?
C36 C35 H35A 120.6 . . ?
C34 C35 H35A 120.6 . . ?
N31 C36 C35 122.5(5) . . ?
N31 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
C46 N41 C42 118.3(4) . . ?
C46 N41 Ru1 125.7(3) . . ?
C42 N41 Ru1 116.0(3) . . ?
N41 C42 C43 121.4(5) . . ?
N41 C42 C32 114.1(4) . . ?
C43 C42 C32 124.4(5) . . ?
C42 C43 C44 119.1(5) . . ?
C42 C43 H43A 120.5 . . ?
C44 C43 H43A 120.5 . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C46 C45 C44 118.9(5) . . ?
C46 C45 H45A 120.5 . . ?
C44 C45 H45A 120.5 . . ?
N41 C46 C45 122.9(5) . . ?
N41 C46 H46A 118.5 . . ?
C45 C46 H46A 118.5 . . ?
C55 N51 C52 105.3(4) . . ?
C55 N51 Ru1 114.2(3) . . ?
C52 N51 Ru1 140.2(4) . . ?
C53 C52 N51 108.5(5) . . ?
C53 C52 H52A 125.8 . . ?
N51 C52 H52A 125.8 . . ?
N54 C53 C52 107.3(5) . . ?
N54 C53 H53A 126.4 . . ?
C52 C53 H53A 126.4 . . ?
C55 N54 C53 107.8(4) . . ?
C55 N54 H54A 126.1 . . ?
C53 N54 H54A 126.1 . . ?
N51 C55 N54 111.1(4) . . ?
N51 C55 C65 116.7(4) . . ?
N54 C55 C65 132.2(5) . . ?
C65 N61 C62 106.1(4) . . ?
C65 N61 Ru1 115.3(3) . . ?
C62 N61 Ru1 138.5(3) . . ?
N61 C62 C63 108.3(5) . . ?
N61 C62 H62A 125.8 . . ?
C63 C62 H62A 125.8 . . ?
N64 C63 C62 106.4(5) . . ?
N64 C63 H63A 126.8 . . ?
C62 C63 H63A 126.8 . . ?
C65 N64 C63 107.2(4) . . ?
C65 N64 H64A 126.4 . . ?
C63 N64 H64A 126.4 . . ?
N64 C65 N61 111.9(4) . . ?
N64 C65 C55 132.3(5) . . ?
N61 C65 C55 115.7(4) . . ?
C76 N71 C72 117.5(5) . . ?
C76 N71 Ru2 125.0(4) . . ?
C72 N71 Ru2 115.9(4) . . ?
N71 C72 C73 121.9(5) . . ?
N71 C72 C82 113.6(5) . . ?
C73 C72 C82 124.4(5) . . ?
C74 C73 C72 119.5(5) . . ?
C74 C73 H73A 120.3 . . ?
C72 C73 H73A 120.3 . . ?
C75 C74 C73 119.1(6) . . ?
C75 C74 H74A 120.4 . . ?
C73 C74 H74A 120.4 . . ?
C74 C75 C76 118.9(6) . . ?
C74 C75 H75A 120.6 . . ?
C76 C75 H75A 120.6 . . ?
N71 C76 C75 123.0(5) . . ?
N71 C76 H76A 118.5 . . ?
C75 C76 H76A 118.5 . . ?
C86 N81 C82 119.2(5) . . ?
C86 N81 Ru2 125.2(4) . . ?
C82 N81 Ru2 115.6(4) . . ?
N81 C82 C83 121.4(5) . . ?
N81 C82 C72 115.1(5) . . ?
C83 C82 C72 123.5(5) . . ?
C84 C83 C82 118.8(6) . . ?
C84 C83 H83A 120.6 . . ?
C82 C83 H83A 120.6 . . ?
C83 C84 C85 119.6(6) . . ?
C83 C84 H84A 120.2 . . ?
C85 C84 H84A 120.2 . . ?
C84 C85 C86 119.9(6) . . ?
C84 C85 H85A 120.1 . . ?
C86 C85 H85A 120.1 . . ?
N81 C86 C85 121.1(6) . . ?
N81 C86 H86A 119.5 . . ?
C85 C86 H86A 119.5 . . ?
C96 N91 C92 117.9(4) . . ?
C96 N91 Ru2 125.7(4) . . ?
C92 N91 Ru2 116.0(3) . . ?
N91 C92 C93 121.5(5) . . ?
N91 C92 C102 114.7(5) . . ?
C93 C92 C102 123.8(5) . . ?
C94 C93 C92 119.1(5) . . ?
C94 C93 H93A 120.5 . . ?
C92 C93 H93A 120.5 . . ?
C93 C94 C95 119.7(5) . . ?
C93 C94 H94A 120.2 . . ?
C95 C94 H94A 120.2 . . ?
C96 C95 C94 118.9(5) . . ?
C96 C95 H95A 120.6 . . ?
C94 C95 H95A 120.6 . . ?
N91 C96 C95 122.9(5) . . ?
N91 C96 H96A 118.5 . . ?
C95 C96 H96A 118.5 . . ?
C106 N101 C102 116.5(5) . . ?
C106 N101 Ru2 125.5(4) . . ?
C102 N101 Ru2 116.4(4) . . ?
N101 C102 C103 122.6(5) . . ?
N101 C102 C92 113.1(5) . . ?
C103 C102 C92 124.1(5) . . ?
C104 C103 C102 119.9(6) . . ?
C104 C103 H10A 120.1 . . ?
C102 C103 H10A 120.1 . . ?
C103 C104 C105 118.3(6) . . ?
C103 C104 H10B 120.8 . . ?
C105 C104 H10B 120.8 . . ?
C106 C105 C104 118.9(6) . . ?
C106 C105 H10C 120.6 . . ?
C104 C105 H10C 120.6 . . ?
N101 C106 C105 123.8(6) . . ?
N101 C106 H10D 118.1 . . ?
C105 C106 H10D 118.1 . . ?
C115 N111 C112 103.6(4) . . ?
C115 N111 Ru2 116.0(4) . . ?
C112 N111 Ru2 140.1(4) . . ?
C113 C112 N111 107.9(5) . . ?
C113 C112 H11C 126.0 . . ?
N111 C112 H11C 126.0 . . ?
C112 C113 N114 110.7(5) . . ?
C112 C113 H11B 124.6 . . ?
N114 C113 H11B 124.6 . . ?
C115 N114 C113 103.0(5) . . ?
N114 C115 N111 114.7(5) . . ?
N114 C115 C125 131.9(5) . . ?
N111 C115 C125 113.3(5) . . ?
C125 N121 C122 106.8(5) . . ?
C125 N121 Ru2 115.0(4) . . ?
C122 N121 Ru2 137.4(4) . . ?
C123 C122 N121 108.7(5) . . ?
C123 C122 H12E 125.6 . . ?
N121 C122 H12E 125.6 . . ?
C122 C123 N124 107.0(5) . . ?
C122 C123 H12F 126.5 . . ?
N124 C123 H12F 126.5 . . ?
C125 N124 C123 107.0(5) . . ?
C125 N124 H12D 126.5 . . ?
C123 N124 H12D 126.5 . . ?
N121 C125 N124 110.4(5) . . ?
N121 C125 C115 117.6(5) . . ?
N124 C125 C115 132.0(5) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 178.6(10) . . ?
C4S C3S H3S1 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C4S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N2S C4S C3S 177.6(13) . . ?
C6S C5S H5S1 109.5 . . ?
C6S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
N3S C6S C5S 174.4(19) . . ?
C8S C7S H7S1 109.5 . . ?
C8S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C8S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
N5S C8S C7S 179(2) . . ?
N6S C11S C12S 168(2) . . ?
C11S C12S H12A 103.4 . . ?
C11S C12S H12B 113.8 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 111.0 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C205 Co1 C203 87.5(2) . . ?
C205 Co1 C206 91.4(2) . . ?
C203 Co1 C206 178.5(2) . . ?
C205 Co1 C202 177.0(2) . . ?
C203 Co1 C202 89.9(2) . . ?
C206 Co1 C202 91.3(2) . . ?
C205 Co1 C201 91.8(2) . . ?
C203 Co1 C201 91.3(2) . . ?
C206 Co1 C201 87.7(2) . . ?
C202 Co1 C201 89.7(2) . . ?
C205 Co1 C204 88.5(2) . . ?
C203 Co1 C204 90.5(2) . . ?
C206 Co1 C204 90.4(2) . . ?
C202 Co1 C204 90.1(2) . . ?
C201 Co1 C204 178.2(2) . . ?
N201 C201 Co1 177.8(5) . . ?
N202 C202 Co1 178.6(5) . . ?
N203 C203 Co1 177.6(5) . . ?
N204 C204 Co1 178.2(5) . . ?
N205 C205 Co1 177.9(5) . . ?
N206 C206 Co1 178.7(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 N31 2.049(4) . ?
Ru1 N21 2.050(4) . ?
Ru1 N11 2.058(4) . ?
Ru1 N41 2.058(4) . ?
Ru1 N61 2.089(4) . ?
Ru1 N51 2.102(4) . ?
Ru2 N101 2.044(5) . ?
Ru2 N91 2.047(4) . ?
Ru2 N71 2.059(4) . ?
Ru2 N81 2.065(5) . ?
Ru2 N121 2.078(4) . ?
Ru2 N111 2.084(4) . ?
N11 C16 1.350(6) . ?
N11 C12 1.362(6) . ?
C12 C13 1.394(6) . ?
C12 C22 1.484(7) . ?
C13 C14 1.382(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.376(7) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
N21 C26 1.346(6) . ?
N21 C22 1.361(6) . ?
C22 C23 1.403(7) . ?
C23 C24 1.388(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.369(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.376(7) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
N31 C36 1.350(6) . ?
N31 C32 1.360(6) . ?
C32 C33 1.379(7) . ?
C32 C42 1.483(7) . ?
C33 C34 1.374(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.397(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.380(8) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
N41 C46 1.356(6) . ?
N41 C42 1.362(6) . ?
C42 C43 1.387(7) . ?
C43 C44 1.395(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.378(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.371(7) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
N51 C55 1.342(6) . ?
N51 C52 1.396(7) . ?
C52 C53 1.377(8) . ?
C52 H52A 0.9300 . ?
C53 N54 1.354(7) . ?
C53 H53A 0.9300 . ?
N54 C55 1.353(6) . ?
N54 H54A 0.8600 . ?
C55 C65 1.447(7) . ?
N61 C65 1.339(6) . ?
N61 C62 1.371(6) . ?
C62 C63 1.393(8) . ?
C62 H62A 0.9300 . ?
C63 N64 1.378(7) . ?
C63 H63A 0.9300 . ?
N64 C65 1.332(6) . ?
N64 H64A 0.8600 . ?
N71 C76 1.343(7) . ?
N71 C72 1.369(7) . ?
C72 C73 1.387(8) . ?
C72 C82 1.475(8) . ?
C73 C74 1.380(8) . ?
C73 H73A 0.9300 . ?
C74 C75 1.379(8) . ?
C74 H74A 0.9300 . ?
C75 C76 1.391(8) . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
N81 C86 1.342(7) . ?
N81 C82 1.363(7) . ?
C82 C83 1.398(8) . ?
C83 C84 1.372(8) . ?
C83 H83A 0.9300 . ?
C84 C85 1.374(9) . ?
C84 H84A 0.9300 . ?
C85 C86 1.392(8) . ?
C85 H85A 0.9300 . ?
C86 H86A 0.9300 . ?
N91 C96 1.343(7) . ?
N91 C92 1.364(7) . ?
C92 C93 1.395(7) . ?
C92 C102 1.473(7) . ?
C93 C94 1.367(8) . ?
C93 H93A 0.9300 . ?
C94 C95 1.382(8) . ?
C94 H94A 0.9300 . ?
C95 C96 1.375(7) . ?
C95 H95A 0.9300 . ?
C96 H96A 0.9300 . ?
N101 C106 1.356(7) . ?
N101 C102 1.378(7) . ?
C102 C103 1.392(8) . ?
C103 C104 1.383(8) . ?
C103 H10A 0.9300 . ?
C104 C105 1.408(8) . ?
C104 H10B 0.9300 . ?
C105 C106 1.388(8) . ?
C105 H10C 0.9300 . ?
C106 H10D 0.9300 . ?
N111 C115 1.366(7) . ?
N111 C112 1.378(7) . ?
C112 C113 1.362(8) . ?
C112 H11C 0.9300 . ?
C113 N114 1.374(7) . ?
C113 H11B 0.9300 . ?
N114 C115 1.334(7) . ?
C115 C125 1.452(8) . ?
N121 C125 1.332(7) . ?
N121 C122 1.388(7) . ?
C122 C123 1.351(8) . ?
C122 H12E 0.9300 . ?
C123 N124 1.393(7) . ?
C123 H12F 0.9300 . ?
N124 C125 1.352(7) . ?
N124 H12D 0.8600 . ?
C1S C2S 1.464(12) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
N1S C2S 1.132(9) . ?
N2S C4S 1.143(12) . ?
C3S C4S 1.503(14) . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
N3S C6S 1.191(19) . ?
C5S C6S 1.381(16) . ?
C5S H5S1 0.9600 . ?
C5S H5S2 0.9600 . ?
C5S H5S3 0.9600 . ?
N5S C8S 1.11(2) . ?
N6S C11S 1.10(2) . ?
C7S C8S 1.50(2) . ?
C7S H7S1 0.9600 . ?
C7S H7S2 0.9600 . ?
C7S H7S3 0.9600 . ?
C11S C12S 1.60(3) . ?
C12S H12A 0.9599 . ?
C12S H12B 0.9599 . ?
C12S H12C 0.9599 . ?
Co1 C205 1.904(5) . ?
Co1 C203 1.906(6) . ?
Co1 C206 1.909(6) . ?
Co1 C202 1.910(5) . ?
Co1 C201 1.911(6) . ?
Co1 C204 1.914(5) . ?
C201 N201 1.161(6) . ?
C202 N202 1.145(6) . ?
C203 N203 1.156(7) . ?
C204 N204 1.138(6) . ?
C205 N205 1.153(6) . ?
C206 N206 1.142(7) . ?
