#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101777.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_4101777
loop_
_publ_author_name
'Alexander Laskavy'
'Linda J. W. Shimon'
'Leonid Konstantinovski'
'Mark A. Iron'
'Ronny Neumann'
_publ_section_title
;
 Activation of Molecular Oxygen by a Dioxygenase Pathway by a Ruthenium
 Bis-bipyridine Compound with a Proximal Selenium Site
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              517
_journal_page_last               523
_journal_paper_doi               10.1021/ja9047027
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C48 H38 N6 Ru Se4, 3(Cl O4), Na'
_chemical_formula_sum            'C48 H38 Cl3 N6 Na O12 Ru Se4'
_chemical_formula_weight         1437.09
_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                90.61(2)
_cell_angle_beta                 104.71(2)
_cell_angle_gamma                116.42(1)
_cell_formula_units_Z            2
_cell_length_a                   12.830(3)
_cell_length_b                   14.283(3)
_cell_length_c                   16.894(5)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.55
_cell_volume                     2654.2(12)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0686
_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       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33181
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.6145
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.841
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         9972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0580
_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)+(0.0826P)²+4.8391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                7242
_reflns_number_total             9972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9047027_si_002.cif
_cod_data_source_block           n173a
_cod_original_cell_volume        2654.2(13)
_cod_database_code               4101777
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 0.31884(5) 0.77371(4) 0.23934(3) 0.02564(14) Uani 1 1 d . . .
Se2 Se 0.38867(6) 0.67255(5) 0.07517(4) 0.03279(18) Uani 1 1 d . . .
Se3 Se 0.08587(7) 0.82552(5) 0.28237(5) 0.03739(19) Uani 1 1 d . . .
Se4 Se 0.59203(6) 0.74419(5) 0.30101(4) 0.03378(18) Uani 1 1 d . . .
Se5 Se 0.15293(6) 0.83630(5) 0.05790(4) 0.03777(19) Uani 1 1 d . . .
N1 N 0.4251(5) 0.8574(4) 0.1648(3) 0.0282(12) Uani 1 1 d . . .
N2 N 0.3078(5) 0.9163(4) 0.2469(3) 0.0268(11) Uani 1 1 d . . .
N3 N 0.3375(5) 0.6368(4) 0.2369(3) 0.0266(11) Uani 1 1 d . . .
N4 N 0.1642(5) 0.6747(4) 0.1450(3) 0.0286(12) Uani 1 1 d . . .
C1 C 0.4218(6) 0.6671(5) -0.0292(4) 0.0337(15) Uani 1 1 d . . .
C2 C 0.5029(7) 0.6304(5) -0.0364(5) 0.0396(17) Uani 1 1 d . . .
H2 H 0.5487 0.6160 0.0111 0.048 Uiso 1 1 calc R . .
C3 C 0.5167(8) 0.6150(6) -0.1128(5) 0.050(2) Uani 1 1 d . . .
H3 H 0.5739 0.5916 -0.1174 0.060 Uiso 1 1 calc R . .
C4 C 0.4485(8) 0.6329(6) -0.1830(5) 0.048(2) Uani 1 1 d . . .
H4 H 0.4579 0.6213 -0.2357 0.058 Uiso 1 1 calc R . .
C5 C 0.3672(8) 0.6677(5) -0.1754(5) 0.046(2) Uani 1 1 d . . .
H5 H 0.3201 0.6798 -0.2235 0.055 Uiso 1 1 calc R . .
C6 C 0.3522(7) 0.6856(5) -0.0996(4) 0.0365(16) Uani 1 1 d . . .
H6 H 0.2958 0.7100 -0.0952 0.044 Uiso 1 1 calc R . .
C7 C 0.4611(6) 0.8230(5) 0.1074(4) 0.0294(14) Uani 1 1 d . . .
C8 C 0.5489(6) 0.8911(5) 0.0726(4) 0.0358(16) Uani 1 1 d . . .
H8 H 0.5725 0.8645 0.0322 0.043 Uiso 1 1 calc R . .
C9 C 0.6017(6) 0.9996(5) 0.0984(5) 0.0393(17) Uani 1 1 d . . .
H9 H 0.6663 1.0480 0.0792 0.047 Uiso 1 1 calc R . .
C10 C 0.5587(6) 1.0349(5) 0.1517(5) 0.0396(17) Uani 1 1 d . . .
H10 H 0.5896 1.1086 0.1669 0.048 Uiso 1 1 calc R . .
C11 C 0.4698(6) 0.9633(5) 0.1838(4) 0.0308(14) Uani 1 1 d . . .
C12 C 0.4067(6) 0.9959(5) 0.2320(4) 0.0274(13) Uani 1 1 d . . .
C13 C 0.4399(6) 1.1014(5) 0.2561(4) 0.0354(16) Uani 1 1 d . . .
H13 H 0.5110 1.1562 0.2475 0.042 Uiso 1 1 calc R . .
C14 C 0.3684(6) 1.1253(5) 0.2927(4) 0.0349(15) Uani 1 1 d . . .
H14 H 0.3916 1.1966 0.3117 0.042 Uiso 1 1 calc R . .
C15 C 0.2645(6) 1.0460(5) 0.3014(4) 0.0299(14) Uani 1 1 d . . .
H15 H 0.2114 1.0614 0.3230 0.036 Uiso 1 1 calc R . .
C16 C 0.2362(6) 0.9412(5) 0.2782(4) 0.0284(14) Uani 1 1 d . . .
C17 C 0.0007(6) 0.8988(5) 0.3078(4) 0.0345(15) Uani 1 1 d . . .
C18 C -0.0440(7) 0.9497(5) 0.2487(5) 0.0399(17) Uani 1 1 d . . .
H18 H -0.0261 0.9552 0.1972 0.048 Uiso 1 1 calc R . .
C19 C -0.1153(7) 0.9923(6) 0.2669(5) 0.048(2) Uani 1 1 d . . .
H19 H -0.1457 1.0283 0.2280 0.058 Uiso 1 1 calc R . .
C20 C -0.1419(7) 0.9824(6) 0.3413(6) 0.049(2) Uani 1 1 d . . .
H20 H -0.1915 1.0107 0.3531 0.059 Uiso 1 1 calc R . .
C21 C -0.0981(7) 0.9326(6) 0.3975(5) 0.0463(19) Uani 1 1 d . . .
H21 H -0.1172 0.9268 0.4486 0.056 Uiso 1 1 calc R . .
C22 C -0.0252(7) 0.8896(5) 0.3822(5) 0.0388(17) Uani 1 1 d . . .
H22 H 0.0056 0.8550 0.4222 0.047 Uiso 1 1 calc R . .
C23 C 0.6855(6) 0.6789(5) 0.2766(4) 0.0328(15) Uani 1 1 d . . .
C24 C 0.7397(6) 0.6366(5) 0.3373(5) 0.0395(17) Uani 1 1 d . . .
H24 H 0.7288 0.6367 0.3908 0.047 Uiso 1 1 calc R . .
C25 C 0.8104(7) 0.5939(6) 0.3181(6) 0.048(2) Uani 1 1 d . . .
H25 H 0.8476 0.5640 0.3586 0.058 Uiso 1 1 calc R . .
C26 C 0.8265(7) 0.5948(6) 0.2420(6) 0.051(2) Uani 1 1 d . . .
H26 H 0.8749 0.5653 0.2298 0.062 Uiso 1 1 calc R . .
C27 C 0.7745(7) 0.6375(6) 0.1825(5) 0.050(2) Uani 1 1 d . . .
H27 H 0.7867 0.6375 0.1294 0.060 Uiso 1 1 calc R . .
C28 C 0.7032(7) 0.6813(6) 0.1996(5) 0.0450(18) Uani 1 1 d . . .
H28 H 0.6677 0.7122 0.1589 0.054 Uiso 1 1 calc R . .
C29 C 0.4353(6) 0.6212(5) 0.2686(4) 0.0284(14) Uani 1 1 d . . .
C30 C 0.4251(7) 0.5217(5) 0.2768(4) 0.0369(16) Uani 1 1 d . . .
H30 H 0.4948 0.5130 0.3018 0.044 Uiso 1 1 calc R . .
C31 C 0.3118(6) 0.4348(5) 0.2481(4) 0.0365(16) Uani 1 1 d . . .
H31 H 0.3030 0.3660 0.2548 0.044 Uiso 1 1 calc R . .
C32 C 0.2117(6) 0.4478(5) 0.2100(4) 0.0336(15) Uani 1 1 d . . .
H32 H 0.1343 0.3881 0.1882 0.040 Uiso 1 1 calc R . .
C33 C 0.2253(6) 0.5488(5) 0.2037(4) 0.0317(15) Uani 1 1 d . . .
C34 C 0.1277(6) 0.5718(5) 0.1565(4) 0.0275(13) Uani 1 1 d . . .
C35 C 0.0099(6) 0.4939(5) 0.1217(4) 0.0327(15) Uani 1 1 d . . .
H35 H -0.0150 0.4237 0.1340 0.039 Uiso 1 1 calc R . .
C36 C -0.0709(6) 0.5206(5) 0.0684(4) 0.0353(16) Uani 1 1 d . . .
H36 H -0.1538 0.4697 0.0464 0.042 Uiso 1 1 calc R . .
C37 C -0.0306(6) 0.6213(5) 0.0474(4) 0.0356(16) Uani 1 1 d . . .
H37 H -0.0826 0.6385 0.0062 0.043 Uiso 1 1 calc R . .
C38 C 0.0877(6) 0.6971(5) 0.0875(4) 0.0294(14) Uani 1 1 d . . .
C39 C 0.0039(6) 0.8372(5) -0.0012(4) 0.0365(16) Uani 1 1 d . . .
C40 C -0.0217(7) 0.8427(6) -0.0851(5) 0.0416(17) Uani 1 1 d . . .
H40 H 0.0313 0.8412 -0.1149 0.050 Uiso 1 1 calc R . .
C41 C -0.1254(8) 0.8505(6) -0.1253(5) 0.053(2) Uani 1 1 d . . .
H41 H -0.1429 0.8546 -0.1828 0.064 Uiso 1 1 calc R . .
C42 C -0.2028(8) 0.8522(6) -0.0836(5) 0.052(2) Uani 1 1 d . . .
H42 H -0.2743 0.8566 -0.1120 0.062 Uiso 1 1 calc R . .
C43 C -0.1758(8) 0.8474(7) 0.0013(6) 0.059(2) Uani 1 1 d . . .
H43 H -0.2287 0.8495 0.0310 0.070 Uiso 1 1 calc R . .
C44 C -0.0737(7) 0.8398(7) 0.0420(5) 0.050(2) Uani 1 1 d . . .
H44 H -0.0560 0.8364 0.0997 0.060 Uiso 1 1 calc R . .
N5 N 0.4600(5) 0.8551(4) 0.3422(3) 0.0297(12) Uani 1 1 d . . .
C55 C 0.5312(6) 0.8992(5) 0.4037(4) 0.0329(15) Uani 1 1 d . . .
C56 C 0.6275(8) 0.9517(6) 0.4817(5) 0.055(2) Uani 1 1 d . . .
H56A H 0.6791 0.9166 0.4933 0.082 Uiso 1 1 calc R . .
H56B H 0.5909 0.9477 0.5267 0.082 Uiso 1 1 calc R . .
H56C H 0.6769 1.0259 0.4771 0.082 Uiso 1 1 calc R . .
N6 N 0.2212(5) 0.6960(4) 0.3174(3) 0.0301(12) Uani 1 1 d . . .
C57 C 0.1633(6) 0.6337(5) 0.3525(4) 0.0331(15) Uani 1 1 d . . .
C58 C 0.0883(7) 0.5549(6) 0.3943(5) 0.050(2) Uani 1 1 d . . .
H58A H 0.0468 0.5839 0.4203 0.075 Uiso 1 1 calc R . .
H58B H 0.1395 0.5347 0.4367 0.075 Uiso 1 1 calc R . .
H58C H 0.0278 0.4925 0.3541 0.075 Uiso 1 1 calc R . .
Na1 Na 0.8868(2) 0.25109(16) 0.21289(13) 0.0208(5) Uani 1 1 d . . .
Cl2 Cl 0.4271(3) 0.62771(19) 0.53419(16) 0.0749(7) Uani 1 1 d . . .
O1 O 0.4440(6) 0.7348(5) 0.5142(4) 0.0647(17) Uani 1 1 d . A .
O2A O 0.4000(18) 0.6016(14) 0.6066(11) 0.068(4) Uiso 0.40 1 d P A 1
O3A O 0.4235(18) 0.5658(13) 0.4542(10) 0.065(4) Uiso 0.40 1 d P A 1
O4A O 0.5329(9) 0.6335(7) 0.6019(5) 0.072(4) Uani 0.74(2) 1 d P A 1
O2B O 0.3133(11) 0.5777(9) 0.5749(9) 0.089(4) Uani 0.60 1 d P A 2
O3B O 0.3621(11) 0.5576(8) 0.4539(7) 0.059(3) Uiso 0.60 1 d P A 2
O4B O 0.555(3) 0.612(2) 0.534(2) 0.087(12) Uiso 0.26(2) 1 d P A 2
Cl3 Cl 0.1558(2) 0.2697(2) 0.40880(17) 0.0755(7) Uani 1 1 d . . .
O5 O 0.2856(8) 0.3583(7) 0.4419(7) 0.120(3) Uani 1 1 d . . .
O6 O 0.1134(6) 0.2441(6) 0.3143(4) 0.0720(18) Uani 1 1 d . . .
O7 O 0.0684(12) 0.2681(10) 0.4495(8) 0.152(4) Uiso 1 1 d . . .
O8 O 0.1733(9) 0.1728(7) 0.4321(5) 0.110(3) Uani 1 1 d . . .
Cl4 Cl 0.7745(3) 0.2419(3) 0.41065(17) 0.0996(11) Uani 1 1 d . . .
O9 O 0.7427(6) 0.1676(5) 0.3323(4) 0.0688(17) Uani 1 1 d . B .
O10A O 0.718(2) 0.2150(17) 0.4742(11) 0.050(5) Uani 0.39(2) 1 d P B 1
O11A O 0.9257(16) 0.3188(17) 0.4530(11) 0.076(8) Uani 0.39(2) 1 d P B 1
O12A O 0.804(3) 0.3406(18) 0.391(2) 0.061(8) Uani 0.39(2) 1 d P B 1
O10B O 0.6584(16) 0.1757(12) 0.4398(11) 0.061(4) Uani 0.61(2) 1 d P B 2
O11B O 0.8761(13) 0.2211(14) 0.4690(7) 0.089(6) Uani 0.61(2) 1 d P B 2
O12B O 0.759(3) 0.349(2) 0.383(2) 0.116(10) Uani 0.61(2) 1 d P B 2
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'
N N 0.0061 0.0033 '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'
Na Na 0.0362 0.0249 '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'
Se Se -0.0929 2.2259 '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
N5 Ru1 N6 86.9(2) . . ?
N5 Ru1 N3 96.9(2) . . ?
N6 Ru1 N3 79.4(2) . . ?
N5 Ru1 N4 171.82(19) . . ?
N6 Ru1 N4 85.4(2) . . ?
N3 Ru1 N4 79.0(2) . . ?
N5 Ru1 N1 90.4(2) . . ?
N6 Ru1 N1 177.2(2) . . ?
N3 Ru1 N1 101.2(2) . . ?
N4 Ru1 N1 97.4(2) . . ?
N5 Ru1 N2 80.2(2) . . ?
N6 Ru1 N2 100.6(2) . . ?
N3 Ru1 N2 177.1(2) . . ?
N4 Ru1 N2 103.9(2) . . ?
N1 Ru1 N2 78.7(2) . . ?
C1 Se2 C7 101.0(3) . . ?
C16 Se3 C17 101.6(3) . . ?
C29 Se4 C23 97.8(3) . . ?
C38 Se5 C39 99.4(3) . . ?
C7 N1 C11 117.9(5) . . ?
C7 N1 Ru1 130.1(4) . . ?
C11 N1 Ru1 111.9(4) . . ?
C16 N2 C12 118.5(5) . . ?
C16 N2 Ru1 130.1(4) . . ?
C12 N2 Ru1 110.0(4) . . ?
C29 N3 C33 118.3(5) . . ?
C29 N3 Ru1 130.6(4) . . ?
C33 N3 Ru1 110.8(4) . . ?
C38 N4 C34 117.9(5) . . ?
C38 N4 Ru1 130.3(4) . . ?
C34 N4 Ru1 110.4(4) . . ?
C2 C1 C6 120.1(7) . . ?
C2 C1 Se2 119.2(5) . . ?
C6 C1 Se2 120.0(5) . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.6(8) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.7(7) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
N1 C7 C8 122.7(6) . . ?
N1 C7 Se2 117.6(4) . . ?
C8 C7 Se2 119.6(5) . . ?
C7 C8 C9 118.4(7) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N1 C11 C10 121.7(6) . . ?
N1 C11 C12 115.3(5) . . ?
C10 C11 C12 122.6(6) . . ?
N2 C12 C13 121.1(6) . . ?
N2 C12 C11 115.8(5) . . ?
C13 C12 C11 123.0(6) . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N2 C16 C15 122.1(6) . . ?
N2 C16 Se3 116.3(4) . . ?
C15 C16 Se3 121.4(5) . . ?
C22 C17 C18 121.4(7) . . ?
C22 C17 Se3 117.7(5) . . ?
C18 C17 Se3 120.6(5) . . ?
C19 C18 C17 118.5(7) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C18 120.0(8) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.6(8) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 118.1(7) . . ?
C17 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C28 C23 C24 121.0(7) . . ?
C28 C23 Se4 118.4(5) . . ?
C24 C23 Se4 120.5(5) . . ?
C23 C24 C25 118.6(7) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.1(8) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 120.1(8) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 118.7(8) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N3 C29 C30 122.1(6) . . ?
N3 C29 Se4 117.2(4) . . ?
C30 C29 Se4 120.7(5) . . ?
C29 C30 C31 119.0(7) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 120.2(6) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.1(6) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 N3 121.0(6) . . ?
C32 C33 C34 123.7(6) . . ?
N3 C33 C34 115.1(5) . . ?
N4 C34 C35 122.3(6) . . ?
N4 C34 C33 114.9(5) . . ?
C35 C34 C33 122.6(6) . . ?
C34 C35 C36 118.3(6) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 118.7(7) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
N4 C38 C37 122.0(6) . . ?
N4 C38 Se5 116.6(4) . . ?
C37 C38 Se5 121.2(5) . . ?
C40 C39 C44 120.1(7) . . ?
C40 C39 Se5 120.3(6) . . ?
C44 C39 Se5 119.5(5) . . ?
C39 C40 C41 119.3(8) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 121.2(8) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 119.2(8) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 120.4(8) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C39 119.8(8) . . ?
C43 C44 H44 120.1 . . ?
C39 C44 H44 120.1 . . ?
C55 N5 Ru1 173.5(6) . . ?
N5 C55 C56 175.8(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 N6 Ru1 165.8(5) . . ?
N6 C57 C58 178.4(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2A Cl2 O3B 124.4(9) . . ?
O2A Cl2 O1 116.2(8) . . ?
O3B Cl2 O1 104.8(5) . . ?
O2A Cl2 O4A 66.6(9) . . ?
O3B Cl2 O4A 129.1(6) . . ?
O1 Cl2 O4A 112.4(5) . . ?
O2A Cl2 O3A 135.7(10) . . ?
O1 Cl2 O3A 107.1(7) . . ?
O4A Cl2 O3A 105.9(8) . . ?
O3B Cl2 O2B 96.5(8) . . ?
O1 Cl2 O2B 107.9(5) . . ?
O4A Cl2 O2B 103.4(6) . . ?
O3A Cl2 O2B 120.3(9) . . ?
O2A Cl2 O4B 108.2(13) . . ?
O3B Cl2 O4B 88.5(12) . . ?
O1 Cl2 O4B 111.2(10) . . ?
O4A Cl2 O4B 46.6(11) . . ?
O3A Cl2 O4B 61.6(13) . . ?
O2B Cl2 O4B 137.8(11) . . ?
Cl2 O2A O4A 60.9(8) . . ?
Cl2 O4A O2A 52.5(7) . . ?
O7 Cl3 O5 117.1(7) . . ?
O7 Cl3 O6 117.5(6) . . ?
O5 Cl3 O6 112.9(5) . . ?
O7 Cl3 O8 104.4(7) . . ?
O5 Cl3 O8 101.2(6) . . ?
O6 Cl3 O8 100.3(5) . . ?
O12A Cl4 O10A 116.1(14) . . ?
O12A Cl4 O9 108.5(14) . . ?
O10A Cl4 O9 125.5(10) . . ?
O12A Cl4 O11B 118.8(16) . . ?
O10A Cl4 O11B 85.2(10) . . ?
O9 Cl4 O11B 99.8(7) . . ?
O12A Cl4 O10B 122.7(12) . . ?
O9 Cl4 O10B 98.9(7) . . ?
O11B Cl4 O10B 104.1(7) . . ?
O10A Cl4 O12B 102.9(11) . . ?
O9 Cl4 O12B 109.0(11) . . ?
O11B Cl4 O12B 136.1(14) . . ?
O10B Cl4 O12B 103.3(10) . . ?
O12A Cl4 O11A 71.5(17) . . ?
O10A Cl4 O11A 109.2(11) . . ?
O9 Cl4 O11A 113.6(6) . . ?
O11B Cl4 O11A 47.4(8) . . ?
O10B Cl4 O11A 138.6(9) . . ?
O12B Cl4 O11A 90.2(15) . . ?
Cl4 O9 Na1 118.0(3) . . ?
Cl4 O11A O12A 45.6(9) . . ?
Cl4 O12A O11A 63.0(16) . . ?
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 N5 2.033(6) . ?
Ru1 N6 2.042(5) . ?
Ru1 N3 2.075(5) . ?
Ru1 N4 2.080(5) . ?
Ru1 N1 2.080(5) . ?
Ru1 N2 2.108(5) . ?
Se2 C1 1.924(7) . ?
Se2 C7 1.929(6) . ?
Se3 C16 1.921(6) . ?
Se3 C17 1.929(7) . ?
Se4 C29 1.925(6) . ?
Se4 C23 1.927(7) . ?
Se5 C38 1.912(6) . ?
Se5 C39 1.925(7) . ?
N1 C7 1.346(8) . ?
N1 C11 1.357(8) . ?
N2 C16 1.335(8) . ?
N2 C12 1.360(8) . ?
N3 C29 1.348(8) . ?
N3 C33 1.389(8) . ?
N4 C38 1.346(8) . ?
N4 C34 1.363(8) . ?
C1 C2 1.386(10) . ?
C1 C6 1.400(10) . ?
C2 C3 1.375(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.392(9) . ?
C8 C9 1.398(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.482(9) . ?
C12 C13 1.394(9) . ?
C13 C14 1.380(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(9) . ?
C15 H15 0.9500 . ?
C17 C22 1.372(10) . ?
C17 C18 1.397(10) . ?
C18 C19 1.392(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.350(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.374(10) . ?
C23 C24 1.388(10) . ?
C24 C25 1.391(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.352(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(11) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.380(9) . ?
C30 C31 1.383(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.475(9) . ?
C34 C35 1.381(9) . ?
C35 C36 1.383(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(9) . ?
C37 H37 0.9500 . ?
C39 C40 1.382(10) . ?
C39 C44 1.389(11) . ?
C40 C41 1.384(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.363(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
N5 C55 1.142(9) . ?
C55 C56 1.467(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N6 C57 1.159(8) . ?
C57 C58 1.445(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Na1 O9 2.981(7) . ?
Cl2 O2A 1.366(17) . ?
Cl2 O3B 1.480(11) . ?
Cl2 O1 1.501(6) . ?
Cl2 O4A 1.506(9) . ?
Cl2 O3A 1.586(17) . ?
Cl2 O2B 1.645(11) . ?
Cl2 O4B 1.76(3) . ?
O2A O4A 1.58(2) . ?
Cl3 O7 1.449(13) . ?
Cl3 O5 1.525(9) . ?
Cl3 O6 1.532(7) . ?
Cl3 O8 1.537(8) . ?
Cl4 O12A 1.36(3) . ?
Cl4 O10A 1.408(19) . ?
Cl4 O9 1.535(7) . ?
Cl4 O11B 1.568(12) . ?
Cl4 O10B 1.576(15) . ?
Cl4 O12B 1.69(3) . ?
Cl4 O11A 1.692(18) . ?
O11A O12A 1.80(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Ru1 N1 C7 118.1(6) . . . . ?
N3 Ru1 N1 C7 21.0(6) . . . . ?
N4 Ru1 N1 C7 -59.2(6) . . . . ?
N2 Ru1 N1 C7 -161.9(6) . . . . ?
N5 Ru1 N1 C11 -56.5(4) . . . . ?
N3 Ru1 N1 C11 -153.6(4) . . . . ?
N4 Ru1 N1 C11 126.2(4) . . . . ?
N2 Ru1 N1 C11 23.4(4) . . . . ?
N5 Ru1 N2 C16 -98.2(6) . . . . ?
N6 Ru1 N2 C16 -13.2(6) . . . . ?
N4 Ru1 N2 C16 74.6(6) . . . . ?
N1 Ru1 N2 C16 169.5(6) . . . . ?
N5 Ru1 N2 C12 67.4(4) . . . . ?
N6 Ru1 N2 C12 152.3(4) . . . . ?
N4 Ru1 N2 C12 -119.9(4) . . . . ?
N1 Ru1 N2 C12 -25.0(4) . . . . ?
N5 Ru1 N3 C29 -24.1(6) . . . . ?
N6 Ru1 N3 C29 -109.6(6) . . . . ?
N4 Ru1 N3 C29 163.1(6) . . . . ?
N1 Ru1 N3 C29 67.6(6) . . . . ?
N5 Ru1 N3 C33 148.7(4) . . . . ?
N6 Ru1 N3 C33 63.2(4) . . . . ?
N4 Ru1 N3 C33 -24.1(4) . . . . ?
N1 Ru1 N3 C33 -119.6(4) . . . . ?
N6 Ru1 N4 C38 114.0(6) . . . . ?
N3 Ru1 N4 C38 -165.9(6) . . . . ?
N1 Ru1 N4 C38 -65.9(6) . . . . ?
N2 Ru1 N4 C38 14.3(6) . . . . ?
N6 Ru1 N4 C34 -52.4(4) . . . . ?
N3 Ru1 N4 C34 27.8(4) . . . . ?
N1 Ru1 N4 C34 127.8(4) . . . . ?
N2 Ru1 N4 C34 -152.1(4) . . . . ?
C7 Se2 C1 C2 112.2(5) . . . . ?
C7 Se2 C1 C6 -76.8(5) . . . . ?
C6 C1 C2 C3 1.7(10) . . . . ?
Se2 C1 C2 C3 172.7(5) . . . . ?
C1 C2 C3 C4 -1.7(11) . . . . ?
C2 C3 C4 C5 0.7(11) . . . . ?
C3 C4 C5 C6 0.3(11) . . . . ?
C4 C5 C6 C1 -0.3(10) . . . . ?
C2 C1 C6 C5 -0.7(9) . . . . ?
Se2 C1 C6 C5 -171.6(5) . . . . ?
C11 N1 C7 C8 5.5(9) . . . . ?
Ru1 N1 C7 C8 -168.9(5) . . . . ?
C11 N1 C7 Se2 -175.8(5) . . . . ?
Ru1 N1 C7 Se2 9.8(8) . . . . ?
C1 Se2 C7 N1 160.5(5) . . . . ?
C1 Se2 C7 C8 -20.8(6) . . . . ?
N1 C7 C8 C9 -0.1(10) . . . . ?
Se2 C7 C8 C9 -178.7(5) . . . . ?
C7 C8 C9 C10 -4.9(11) . . . . ?
C8 C9 C10 C11 4.4(11) . . . . ?
C7 N1 C11 C10 -6.1(9) . . . . ?
Ru1 N1 C11 C10 169.2(5) . . . . ?
C7 N1 C11 C12 166.5(6) . . . . ?
Ru1 N1 C11 C12 -18.2(7) . . . . ?
C9 C10 C11 N1 1.2(11) . . . . ?
C9 C10 C11 C12 -170.8(7) . . . . ?
C16 N2 C12 C13 6.2(9) . . . . ?
Ru1 N2 C12 C13 -161.2(5) . . . . ?
C16 N2 C12 C11 -169.5(6) . . . . ?
Ru1 N2 C12 C11 23.0(6) . . . . ?
N1 C11 C12 N2 -3.7(8) . . . . ?
C10 C11 C12 N2 168.8(6) . . . . ?
N1 C11 C12 C13 -179.4(6) . . . . ?
C10 C11 C12 C13 -6.9(10) . . . . ?
N2 C12 C13 C14 -2.6(10) . . . . ?
C11 C12 C13 C14 172.8(6) . . . . ?
C12 C13 C14 C15 -2.7(10) . . . . ?
C13 C14 C15 C16 4.3(10) . . . . ?
C12 N2 C16 C15 -4.6(9) . . . . ?
Ru1 N2 C16 C15 159.9(5) . . . . ?
C12 N2 C16 Se3 171.0(4) . . . . ?
Ru1 N2 C16 Se3 -24.5(7) . . . . ?
C14 C15 C16 N2 -0.6(10) . . . . ?
C14 C15 C16 Se3 -176.1(5) . . . . ?
C17 Se3 C16 N2 -168.2(5) . . . . ?
C17 Se3 C16 C15 7.4(6) . . . . ?
C16 Se3 C17 C22 -115.6(5) . . . . ?
C16 Se3 C17 C18 71.1(6) . . . . ?
C22 C17 C18 C19 0.5(10) . . . . ?
Se3 C17 C18 C19 173.6(5) . . . . ?
C17 C18 C19 C20 -1.0(11) . . . . ?
C18 C19 C20 C21 0.8(12) . . . . ?
C19 C20 C21 C22 -0.2(12) . . . . ?
C18 C17 C22 C21 0.1(10) . . . . ?
Se3 C17 C22 C21 -173.2(5) . . . . ?
C20 C21 C22 C17 -0.2(11) . . . . ?
C29 Se4 C23 C28 92.1(6) . . . . ?
C29 Se4 C23 C24 -91.9(6) . . . . ?
C28 C23 C24 C25 -1.6(10) . . . . ?
Se4 C23 C24 C25 -177.5(5) . . . . ?
C23 C24 C25 C26 0.6(11) . . . . ?
C24 C25 C26 C27 0.2(12) . . . . ?
C25 C26 C27 C28 0.0(12) . . . . ?
C24 C23 C28 C27 1.8(10) . . . . ?
Se4 C23 C28 C27 177.7(5) . . . . ?
C26 C27 C28 C23 -1.0(11) . . . . ?
C33 N3 C29 C30 -6.9(9) . . . . ?
Ru1 N3 C29 C30 165.5(5) . . . . ?
C33 N3 C29 Se4 172.2(4) . . . . ?
Ru1 N3 C29 Se4 -15.4(7) . . . . ?
C23 Se4 C29 N3 -147.9(5) . . . . ?
C23 Se4 C29 C30 31.2(6) . . . . ?
N3 C29 C30 C31 3.0(10) . . . . ?
Se4 C29 C30 C31 -176.0(5) . . . . ?
C29 C30 C31 C32 1.8(10) . . . . ?
C30 C31 C32 C33 -2.5(10) . . . . ?
C31 C32 C33 N3 -1.5(10) . . . . ?
C31 C32 C33 C34 173.2(6) . . . . ?
C29 N3 C33 C32 6.1(9) . . . . ?
Ru1 N3 C33 C32 -167.7(5) . . . . ?
C29 N3 C33 C34 -169.0(5) . . . . ?
Ru1 N3 C33 C34 17.2(6) . . . . ?
C38 N4 C34 C35 -10.6(9) . . . . ?
Ru1 N4 C34 C35 157.7(5) . . . . ?
C38 N4 C34 C33 165.1(6) . . . . ?
Ru1 N4 C34 C33 -26.6(6) . . . . ?
C32 C33 C34 N4 -168.5(6) . . . . ?
N3 C33 C34 N4 6.5(8) . . . . ?
C32 C33 C34 C35 7.1(10) . . . . ?
N3 C33 C34 C35 -177.9(6) . . . . ?
N4 C34 C35 C36 4.9(10) . . . . ?
C33 C34 C35 C36 -170.5(6) . . . . ?
C34 C35 C36 C37 4.1(10) . . . . ?
C35 C36 C37 C38 -7.0(10) . . . . ?
C34 N4 C38 C37 7.4(9) . . . . ?
Ru1 N4 C38 C37 -158.1(5) . . . . ?
C34 N4 C38 Se5 -168.3(4) . . . . ?
Ru1 N4 C38 Se5 26.2(7) . . . . ?
C36 C37 C38 N4 1.2(10) . . . . ?
C36 C37 C38 Se5 176.7(5) . . . . ?
C39 Se5 C38 N4 -166.6(5) . . . . ?
C39 Se5 C38 C37 17.6(6) . . . . ?
C38 Se5 C39 C40 -114.2(6) . . . . ?
C38 Se5 C39 C44 70.3(6) . . . . ?
C44 C39 C40 C41 -0.2(11) . . . . ?
Se5 C39 C40 C41 -175.7(6) . . . . ?
C39 C40 C41 C42 -0.3(12) . . . . ?
C40 C41 C42 C43 0.8(12) . . . . ?
C41 C42 C43 C44 -0.8(13) . . . . ?
C42 C43 C44 C39 0.2(13) . . . . ?
C40 C39 C44 C43 0.3(12) . . . . ?
Se5 C39 C44 C43 175.8(7) . . . . ?
N5 Ru1 N6 C57 -122(2) . . . . ?
N3 Ru1 N6 C57 -24(2) . . . . ?
N4 Ru1 N6 C57 55(2) . . . . ?
N2 Ru1 N6 C57 158(2) . . . . ?
O3B Cl2 O2A O4A 122.5(9) . . . . ?
O1 Cl2 O2A O4A -104.5(7) . . . . ?
O3A Cl2 O2A O4A 89.1(14) . . . . ?
O2B Cl2 O2A O4A 170.2(16) . . . . ?
O4B Cl2 O2A O4A 21.4(13) . . . . ?
O3B Cl2 O4A O2A -116.1(10) . . . . ?
O1 Cl2 O4A O2A 110.0(9) . . . . ?
O3A Cl2 O4A O2A -133.4(10) . . . . ?
O2B Cl2 O4A O2A -6.1(10) . . . . ?
O4B Cl2 O4A O2A -151.5(16) . . . . ?
O12A Cl4 O9 Na1 37.5(14) . . . . ?
O10A Cl4 O9 Na1 -178.6(10) . . . . ?
O11B Cl4 O9 Na1 -87.5(6) . . . . ?
O10B Cl4 O9 Na1 166.5(6) . . . . ?
O12B Cl4 O9 Na1 59.0(11) . . . . ?
O11A Cl4 O9 Na1 -39.8(10) . . . . ?
O10A Cl4 O11A O12A -112.0(16) . . . . ?
O9 Cl4 O11A O12A 102.6(14) . . . . ?
O11B Cl4 O11A O12A -175.9(16) . . . . ?
O10B Cl4 O11A O12A -118.8(18) . . . . ?
O12B Cl4 O11A O12A -8(2) . . . . ?
O10A Cl4 O12A O11A 102.8(14) . . . . ?
O9 Cl4 O12A O11A -109.4(9) . . . . ?
O11B Cl4 O12A O11A 3.5(14) . . . . ?
O10B Cl4 O12A O11A 136.5(12) . . . . ?
O12B Cl4 O12A O11A 156(7) . . . . ?
