#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050078.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_7050078
loop_
_publ_author_name
'Gianferrara, Teresa'
'Serli, Barbara'
'Zangrando, Ennio'
'Iengo, Elisabetta'
'Alessio, Enzo'
_publ_section_title
;
 Pyridylporphyrins peripherally coordinated to ruthenium-nitrosyls,
 including the water-soluble Na4[Zn·4′TPyP{RuCl4(NO)}4]:
 synthesis and structural characterization
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              895
_journal_paper_doi               10.1039/b418855a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C43 H29 Cl4 N6 O Ru, C16 H36 N, 2(C H Cl3)'
_chemical_formula_sum            'C61 H67 Cl10 N7 O Ru'
_chemical_formula_weight         1369.79
_chemical_name_systematic
;
cis-nitrosyl-(5-(4'pyridyl)-10,15,20-trisphenyl-porphyrin)-
tetrachloro-ruthenate(III) tetrabutylamonium dichloroform solvate
;
_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                96.46(2)
_cell_angle_beta                 96.06(3)
_cell_angle_gamma                106.02(2)
_cell_formula_units_Z            2
_cell_length_a                   10.833(3)
_cell_length_b                   13.688(4)
_cell_length_c                   22.584(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3165.4(15)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18125
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0666
_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)+(0.0871P)²+2.8311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                7410
_reflns_number_total             11615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418855a.txt
_cod_data_source_block           1
_cod_original_cell_volume        3165.4(14)
_cod_database_code               7050078
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
Ru Ru 1.14786(4) -0.15974(3) 0.13622(2) 0.04847(15) Uani 1 1 d . . .
Cl1 Cl 1.35313(14) -0.03327(11) 0.14452(8) 0.0623(4) Uani 1 1 d . . .
Cl2 Cl 0.94069(13) -0.28323(11) 0.12561(6) 0.0552(3) Uani 1 1 d . . .
Cl3 Cl 1.20801(16) -0.26426(13) 0.06243(8) 0.0688(4) Uani 1 1 d . . .
Cl4 Cl 1.06631(15) -0.07882(11) 0.06149(6) 0.0578(4) Uani 1 1 d . . .
N1 N 1.2064(6) -0.2254(4) 0.1953(2) 0.0561(14) Uani 1 1 d . . .
O1 O 1.2258(6) -0.2626(5) 0.2257(3) 0.0949(18) Uani 1 1 d . . .
N5 N 0.8951(5) 0.2569(3) 0.3769(2) 0.0503(11) Uani 1 1 d . . .
N2 N 0.7895(4) 0.3520(3) 0.4707(2) 0.0493(10) Uani 1 1 d . . .
H2N H 0.8071 0.2933 0.4625 0.059 Uiso 1 1 calc R . .
N3 N 0.7255(4) 0.1589(3) 0.5230(2) 0.0495(10) Uani 1 1 d . . .
N4 N 0.8306(5) 0.0626(3) 0.4285(2) 0.0521(11) Uani 1 1 d . . .
H4N H 0.8290 0.1254 0.4412 0.063 Uiso 1 1 calc R . .
C1 C 0.9461(6) 0.1987(4) 0.3375(3) 0.0531(13) Uani 1 1 d . . .
C2 C 1.0099(6) 0.2627(4) 0.2971(3) 0.0615(16) Uani 1 1 d . . .
H2 H 1.0542 0.2424 0.2660 0.074 Uiso 1 1 calc R . .
C3 C 0.9958(6) 0.3562(5) 0.3111(3) 0.0613(15) Uani 1 1 d . . .
H3 H 1.0283 0.4141 0.2916 0.074 Uiso 1 1 calc R . .
C4 C 0.9224(6) 0.3541(4) 0.3611(3) 0.0541(13) Uani 1 1 d . . .
C5 C 0.8821(5) 0.4356(4) 0.3878(2) 0.0501(12) Uani 1 1 d . . .
C6 C 0.8191(6) 0.4330(4) 0.4392(3) 0.0513(13) Uani 1 1 d . . .
C7 C 0.7740(6) 0.5134(4) 0.4666(3) 0.0565(14) Uani 1 1 d . . .
H7 H 0.7823 0.5784 0.4537 0.068 Uiso 1 1 calc R . .
C8 C 0.7180(7) 0.4805(4) 0.5137(3) 0.0607(15) Uani 1 1 d . . .
H8 H 0.6789 0.5180 0.5401 0.073 Uiso 1 1 calc R . .
C9 C 0.7276(6) 0.3783(4) 0.5174(2) 0.0515(13) Uani 1 1 d . . .
C10 C 0.6809(5) 0.3204(4) 0.5612(2) 0.0476(12) Uani 1 1 d . . .
C11 C 0.6834(5) 0.2196(4) 0.5645(2) 0.0497(12) Uani 1 1 d . . .
C12 C 0.6379(5) 0.1609(4) 0.6110(3) 0.0536(13) Uani 1 1 d . . .
H12 H 0.6034 0.1842 0.6450 0.064 Uiso 1 1 calc R . .
C13 C 0.6533(6) 0.0655(4) 0.5972(2) 0.0513(13) Uani 1 1 d . . .
H13 H 0.6327 0.0106 0.6201 0.062 Uiso 1 1 calc R . .
C14 C 0.7067(5) 0.0639(4) 0.5415(2) 0.0465(12) Uani 1 1 d . . .
C15 C 0.7326(5) -0.0222(4) 0.5099(2) 0.0478(12) Uani 1 1 d . . .
C16 C 0.7860(5) -0.0206(4) 0.4558(3) 0.0508(13) Uani 1 1 d . . .
C17 C 0.8039(7) -0.1091(5) 0.4204(3) 0.0623(16) Uani 1 1 d . . .
H17 H 0.7799 -0.1777 0.4290 0.075 Uiso 1 1 calc R . .
C18 C 0.8610(6) -0.0764(4) 0.3730(3) 0.0617(15) Uani 1 1 d . . .
H18 H 0.8851 -0.1176 0.3422 0.074 Uiso 1 1 calc R . .
C19 C 0.8786(6) 0.0329(4) 0.3781(2) 0.0517(13) Uani 1 1 d . . .
C20 C 0.9355(6) 0.0945(4) 0.3376(3) 0.0540(13) Uani 1 1 d . . .
N6 N 0.3879(4) 0.2055(3) -0.0216(2) 0.0499(11) Uani 1 1 d . . .
C21 C 0.3526(6) 0.2341(4) -0.0831(3) 0.0558(14) Uani 1 1 d . . .
H21A H 0.3584 0.3081 -0.0777 0.067 Uiso 1 1 calc R . .
H21B H 0.2610 0.1954 -0.0982 0.067 Uiso 1 1 calc R . .
C22 C 0.4349(7) 0.2144(5) -0.1314(3) 0.0679(17) Uani 1 1 d . . .
H22A H 0.4296 0.1406 -0.1385 0.082 Uiso 1 1 calc R . .
H22B H 0.5269 0.2545 -0.1183 0.082 Uiso 1 1 calc R . .
C23 C 0.3821(8) 0.2475(6) -0.1895(4) 0.084(2) Uani 1 1 d . . .
H23A H 0.2863 0.2203 -0.1964 0.101 Uiso 1 1 calc R . .
H23B H 0.4053 0.3234 -0.1845 0.101 Uiso 1 1 calc R . .
C24 C 0.4348(10) 0.2097(8) -0.2432(4) 0.109(3) Uani 1 1 d . . .
H24A H 0.5298 0.2349 -0.2362 0.164 Uiso 1 1 calc R . .
H24B H 0.4021 0.2351 -0.2787 0.164 Uiso 1 1 calc R . .
H24C H 0.4072 0.1344 -0.2500 0.164 Uiso 1 1 calc R . .
C25 C 0.3920(5) 0.0937(4) -0.0275(3) 0.0513(13) Uani 1 1 d . . .
H25A H 0.4648 0.0884 -0.0494 0.062 Uiso 1 1 calc R . .
H25B H 0.4115 0.0774 0.0135 0.062 Uiso 1 1 calc R . .
C26 C 0.2711(6) 0.0135(4) -0.0589(3) 0.0540(13) Uani 1 1 d . . .
H26A H 0.2532 0.0250 -0.1011 0.065 Uiso 1 1 calc R . .
H26B H 0.1962 0.0185 -0.0384 0.065 Uiso 1 1 calc R . .
C27 C 0.2891(6) -0.0924(4) -0.0579(3) 0.0549(13) Uani 1 1 d . . .
H27A H 0.3634 -0.0967 -0.0790 0.066 Uiso 1 1 calc R . .
H27B H 0.3103 -0.1019 -0.0157 0.066 Uiso 1 1 calc R . .
C28 C 0.1700(6) -0.1782(5) -0.0873(3) 0.0671(16) Uani 1 1 d . . .
H28A H 0.0979 -0.1781 -0.0646 0.101 Uiso 1 1 calc R . .
H28B H 0.1888 -0.2443 -0.0877 0.101 Uiso 1 1 calc R . .
H28C H 0.1463 -0.1678 -0.1287 0.101 Uiso 1 1 calc R . .
C29 C 0.2825(6) 0.2215(4) 0.0158(3) 0.0558(14) Uani 1 1 d . . .
H29A H 0.2737 0.2910 0.0131 0.067 Uiso 1 1 calc R . .
H29B H 0.1987 0.1711 -0.0024 0.067 Uiso 1 1 calc R . .
C30 C 0.3070(7) 0.2108(5) 0.0810(3) 0.0688(17) Uani 1 1 d . . .
H30A H 0.3788 0.2702 0.1022 0.083 Uiso 1 1 calc R . .
H30B H 0.3327 0.1475 0.0849 0.083 Uiso 1 1 calc R . .
C31 C 0.1844(8) 0.2058(5) 0.1093(4) 0.086(2) Uani 1 1 d . . .
H31A H 0.1549 0.2663 0.1021 0.103 Uiso 1 1 calc R . .
H31B H 0.1149 0.1433 0.0900 0.103 Uiso 1 1 calc R . .
C32 C 0.2075(11) 0.2037(7) 0.1756(4) 0.121(4) Uani 1 1 d . . .
H32A H 0.2424 0.1467 0.1829 0.181 Uiso 1 1 calc R . .
H32B H 0.1254 0.1946 0.1920 0.181 Uiso 1 1 calc R . .
H32C H 0.2697 0.2687 0.1954 0.181 Uiso 1 1 calc R . .
C33 C 0.5218(5) 0.2716(4) 0.0085(3) 0.0515(13) Uani 1 1 d . . .
H33A H 0.5869 0.2562 -0.0158 0.062 Uiso 1 1 calc R . .
H33B H 0.5390 0.2513 0.0485 0.062 Uiso 1 1 calc R . .
C34 C 0.5420(6) 0.3871(4) 0.0167(3) 0.0587(15) Uani 1 1 d . . .
H34A H 0.4704 0.4030 0.0358 0.070 Uiso 1 1 calc R . .
H34B H 0.5409 0.4108 -0.0231 0.070 Uiso 1 1 calc R . .
C35 C 0.6718(7) 0.4436(5) 0.0560(3) 0.0720(18) Uani 1 1 d . . .
H35A H 0.7401 0.4157 0.0415 0.086 Uiso 1 1 calc R . .
H35B H 0.6945 0.5172 0.0512 0.086 Uiso 1 1 calc R . .
C36 C 0.6711(8) 0.4348(6) 0.1223(4) 0.091(2) Uani 1 1 d . . .
H36A H 0.6037 0.4621 0.1372 0.137 Uiso 1 1 calc R . .
H36B H 0.7559 0.4741 0.1449 0.137 Uiso 1 1 calc R . .
H36C H 0.6533 0.3624 0.1277 0.137 Uiso 1 1 calc R . .
N1A N 1.0865(4) -0.0643(3) 0.20073(19) 0.0473(10) Uani 1 1 d . . .
C2A C 1.1581(6) -0.0255(5) 0.2549(3) 0.0555(14) Uani 1 1 d . . .
H2A H 1.2412 -0.0358 0.2629 0.067 Uiso 1 1 calc R . .
C3A C 1.1143(6) 0.0294(5) 0.2997(3) 0.0575(14) Uani 1 1 d . . .
H3A H 1.1678 0.0566 0.3373 0.069 Uiso 1 1 calc R . .
C4A C 0.9922(6) 0.0444(4) 0.2894(2) 0.0529(13) Uani 1 1 d . . .
C5A C 0.9212(6) 0.0070(5) 0.2321(3) 0.0574(14) Uani 1 1 d . . .
H5A H 0.8394 0.0184 0.2222 0.069 Uiso 1 1 calc R . .
C6A C 0.9716(6) -0.0469(5) 0.1898(3) 0.0555(14) Uani 1 1 d . . .
H6A H 0.9218 -0.0727 0.1512 0.067 Uiso 1 1 calc R . .
C1B C 0.9064(5) 0.5307(4) 0.3590(3) 0.0518(13) Uani 1 1 d . . .
C2B C 0.8583(6) 0.5255(5) 0.2985(3) 0.0593(15) Uani 1 1 d . . .
H2B H 0.8084 0.4611 0.2762 0.071 Uiso 1 1 calc R . .
C3B C 0.8823(7) 0.6132(5) 0.2702(3) 0.0633(16) Uani 1 1 d . . .
H3B H 0.8475 0.6087 0.2292 0.076 Uiso 1 1 calc R . .
C4B C 0.9568(6) 0.7062(5) 0.3023(3) 0.0595(15) Uani 1 1 d . . .
H4B H 0.9751 0.7657 0.2829 0.071 Uiso 1 1 calc R . .
C5B C 1.0049(6) 0.7139(5) 0.3620(3) 0.0610(15) Uani 1 1 d . . .
H5B H 1.0547 0.7787 0.3839 0.073 Uiso 1 1 calc R . .
C6B C 0.9807(5) 0.6268(4) 0.3904(3) 0.0543(13) Uani 1 1 d . . .
H6B H 1.0150 0.6325 0.4315 0.065 Uiso 1 1 calc R . .
C1C C 0.6227(6) 0.3704(4) 0.6094(2) 0.0522(13) Uani 1 1 d . . .
C2C C 0.6968(7) 0.4194(6) 0.6629(3) 0.081(2) Uani 1 1 d . . .
H2C H 0.7856 0.4213 0.6696 0.097 Uiso 1 1 calc R . .
C3C C 0.6454(8) 0.4657(7) 0.7069(4) 0.091(2) Uani 1 1 d . . .
H3C H 0.6992 0.5003 0.7434 0.110 Uiso 1 1 calc R . .
C4C C 0.5181(8) 0.4628(5) 0.6992(3) 0.0727(19) Uani 1 1 d . . .
H4C H 0.4829 0.4949 0.7300 0.087 Uiso 1 1 calc R . .
C5C C 0.4410(8) 0.4128(7) 0.6460(3) 0.089(2) Uani 1 1 d . . .
H5C H 0.3516 0.4090 0.6399 0.107 Uiso 1 1 calc R . .
C6C C 0.4960(7) 0.3676(7) 0.6013(3) 0.082(2) Uani 1 1 d . . .
H6C H 0.4434 0.3342 0.5643 0.098 Uiso 1 1 calc R . .
C1D C 0.7018(5) -0.1200(4) 0.5357(2) 0.0536(13) Uani 1 1 d . . .
C2D C 0.5771(6) -0.1640(4) 0.5495(3) 0.0555(14) Uani 1 1 d . . .
H2D H 0.5107 -0.1325 0.5408 0.067 Uiso 1 1 calc R . .
C3D C 0.5496(6) -0.2527(4) 0.5758(3) 0.0568(14) Uani 1 1 d . . .
H3D H 0.4653 -0.2809 0.5857 0.068 Uiso 1 1 calc R . .
C4D C 0.6443(6) -0.3002(5) 0.5875(3) 0.0608(15) Uani 1 1 d . . .
H4D H 0.6250 -0.3608 0.6058 0.073 Uiso 1 1 calc R . .
C5D C 0.7680(6) -0.2602(5) 0.5728(3) 0.0583(14) Uani 1 1 d . . .
H5D H 0.8326 -0.2938 0.5803 0.070 Uiso 1 1 calc R . .
C6D C 0.7958(6) -0.1706(4) 0.5471(3) 0.0545(13) Uani 1 1 d . . .
H6D H 0.8803 -0.1431 0.5371 0.065 Uiso 1 1 calc R . .
C50 C 0.1294(8) 0.4943(5) 0.1041(4) 0.079(2) Uani 1 1 d . . .
H50 H 0.1192 0.5636 0.0995 0.095 Uiso 1 1 calc R . .
Cl5 Cl 0.0474(2) 0.44796(18) 0.16366(10) 0.0968(6) Uani 1 1 d . . .
Cl6 Cl 0.2958(2) 0.50577(17) 0.12116(10) 0.0894(6) Uani 1 1 d . . .
Cl7 Cl 0.0621(3) 0.41099(16) 0.03698(10) 0.1022(7) Uani 1 1 d . . .
C60 C 0.5511(8) 0.1629(6) 0.2530(4) 0.087(2) Uani 1 1 d . . .
H60 H 0.4693 0.1231 0.2259 0.104 Uiso 1 1 calc R . .
Cl8 Cl 0.5377(3) 0.28360(19) 0.27985(12) 0.1228(9) Uani 1 1 d . . .
Cl9 Cl 0.5759(2) 0.09299(17) 0.31154(11) 0.0978(6) Uani 1 1 d . . .
Cl10 Cl 0.6809(3) 0.1793(2) 0.21130(12) 0.1136(8) 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'
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'
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
N1 Ru N1A 91.5(2) . . ?
N1 Ru Cl3 90.58(17) . . ?
N1A Ru Cl3 177.59(13) . . ?
N1 Ru Cl4 178.13(17) . . ?
N1A Ru Cl4 87.92(12) . . ?
Cl3 Ru Cl4 89.99(6) . . ?
N1 Ru Cl2 89.00(17) . . ?
N1A Ru Cl2 89.17(13) . . ?
Cl3 Ru Cl2 89.59(6) . . ?
Cl4 Ru Cl2 89.22(6) . . ?
N1 Ru Cl1 92.79(18) . . ?
N1A Ru Cl1 90.76(13) . . ?
Cl3 Ru Cl1 90.41(6) . . ?
Cl4 Ru Cl1 88.99(6) . . ?
Cl2 Ru Cl1 178.21(6) . . ?
O1 N1 Ru 173.1(7) . . ?
C4 N5 C1 107.3(5) . . ?
C6 N2 C9 108.0(4) . . ?
C14 N3 C11 107.6(4) . . ?
C16 N4 C19 108.5(4) . . ?
N5 C1 C20 124.9(5) . . ?
N5 C1 C2 108.7(5) . . ?
C20 C1 C2 126.4(5) . . ?
C3 C2 C1 107.8(5) . . ?
C2 C3 C4 108.2(5) . . ?
N5 C4 C5 125.7(5) . . ?
N5 C4 C3 108.0(5) . . ?
C5 C4 C3 126.2(5) . . ?
C4 C5 C6 124.5(5) . . ?
C4 C5 C1B 117.4(5) . . ?
C6 C5 C1B 118.0(5) . . ?
N2 C6 C5 125.2(5) . . ?
N2 C6 C7 108.9(5) . . ?
C5 C6 C7 125.9(5) . . ?
C8 C7 C6 107.5(5) . . ?
C7 C8 C9 108.1(5) . . ?
N2 C9 C10 128.3(5) . . ?
N2 C9 C8 107.5(5) . . ?
C10 C9 C8 124.1(5) . . ?
C9 C10 C11 125.5(5) . . ?
C9 C10 C1C 117.2(5) . . ?
C11 C10 C1C 117.2(5) . . ?
N3 C11 C10 126.0(5) . . ?
N3 C11 C12 108.7(5) . . ?
C10 C11 C12 125.3(5) . . ?
C13 C12 C11 107.5(5) . . ?
C12 C13 C14 107.2(5) . . ?
N3 C14 C15 125.4(5) . . ?
N3 C14 C13 109.0(4) . . ?
C15 C14 C13 125.7(5) . . ?
C16 C15 C14 124.1(5) . . ?
C16 C15 C1D 118.0(5) . . ?
C14 C15 C1D 117.9(5) . . ?
N4 C16 C15 126.4(5) . . ?
N4 C16 C17 108.6(5) . . ?
C15 C16 C17 125.0(5) . . ?
C18 C17 C16 107.4(5) . . ?
C17 C18 C19 107.1(5) . . ?
N4 C19 C20 127.5(5) . . ?
N4 C19 C18 108.3(5) . . ?
C20 C19 C18 124.2(5) . . ?
C19 C20 C1 126.8(5) . . ?
C19 C20 C4A 116.7(5) . . ?
C1 C20 C4A 116.5(5) . . ?
C33 N6 C21 111.6(4) . . ?
C33 N6 C25 106.5(4) . . ?
C21 N6 C25 110.8(4) . . ?
C33 N6 C29 111.0(4) . . ?
C21 N6 C29 105.9(4) . . ?
C25 N6 C29 111.2(4) . . ?
N6 C21 C22 116.5(4) . . ?
C21 C22 C23 107.8(5) . . ?
C24 C23 C22 112.2(6) . . ?
C26 C25 N6 116.4(4) . . ?
C25 C26 C27 109.5(5) . . ?
C28 C27 C26 113.0(5) . . ?
C30 C29 N6 115.1(5) . . ?
C29 C30 C31 109.5(6) . . ?
C32 C31 C30 111.3(8) . . ?
N6 C33 C34 115.7(4) . . ?
C33 C34 C35 110.5(5) . . ?
C36 C35 C34 113.7(6) . . ?
C6A N1A C2A 118.2(5) . . ?
C6A N1A Ru 120.5(4) . . ?
C2A N1A Ru 121.1(4) . . ?
N1A C2A C3A 122.0(5) . . ?
C2A C3A C4A 120.1(5) . . ?
C3A C4A C5A 117.1(5) . . ?
C3A C4A C20 122.3(5) . . ?
C5A C4A C20 120.6(5) . . ?
C6A C5A C4A 119.3(5) . . ?
N1A C6A C5A 123.2(5) . . ?
C2B C1B C6B 117.9(5) . . ?
C2B C1B C5 120.3(5) . . ?
C6B C1B C5 121.8(5) . . ?
C1B C2B C3B 121.3(6) . . ?
C4B C3B C2B 119.3(6) . . ?
C5B C4B C3B 120.7(6) . . ?
C4B C5B C6B 120.0(6) . . ?
C5B C6B C1B 120.8(6) . . ?
C6C C1C C2C 118.3(6) . . ?
C6C C1C C10 121.2(5) . . ?
C2C C1C C10 120.5(6) . . ?
C1C C2C C3C 121.1(7) . . ?
C4C C3C C2C 120.9(7) . . ?
C3C C4C C5C 119.1(6) . . ?
C4C C5C C6C 119.1(7) . . ?
C1C C6C C5C 121.6(7) . . ?
C6D C1D C2D 118.0(6) . . ?
C6D C1D C15 121.3(5) . . ?
C2D C1D C15 120.7(5) . . ?
C3D C2D C1D 120.8(6) . . ?
C4D C3D C2D 120.1(6) . . ?
C3D C4D C5D 120.6(6) . . ?
C6D C5D C4D 119.3(6) . . ?
C5D C6D C1D 121.2(6) . . ?
Cl7 C50 Cl6 110.6(5) . . ?
Cl7 C50 Cl5 109.9(4) . . ?
Cl6 C50 Cl5 109.5(4) . . ?
Cl8 C60 Cl10 108.7(4) . . ?
Cl8 C60 Cl9 112.2(4) . . ?
Cl10 C60 Cl9 109.6(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
Ru N1 1.843(6) . ?
Ru N1A 2.127(4) . ?
Ru Cl3 2.3360(18) . ?
Ru Cl4 2.3455(16) . ?
Ru Cl2 2.3774(16) . ?
Ru Cl1 2.3855(17) . ?
N1 O1 0.939(7) . ?
N5 C4 1.377(7) . ?
N5 C1 1.385(7) . ?
N2 C6 1.367(7) . ?
N2 C9 1.374(7) . ?
N3 C14 1.378(7) . ?
N3 C11 1.379(7) . ?
N4 C16 1.352(7) . ?
N4 C19 1.369(7) . ?
C1 C20 1.400(8) . ?
C1 C2 1.433(8) . ?
C2 C3 1.337(8) . ?
C3 C4 1.446(8) . ?
C4 C5 1.405(7) . ?
C5 C6 1.406(8) . ?
C5 C1B 1.492(8) . ?
C6 C7 1.427(7) . ?
C7 C8 1.342(8) . ?
C8 C9 1.443(8) . ?
C9 C10 1.387(8) . ?
C10 C11 1.397(7) . ?
C10 C1C 1.505(7) . ?
C11 C12 1.439(8) . ?
C12 C13 1.368(7) . ?
C13 C14 1.438(7) . ?
C14 C15 1.419(7) . ?
C15 C16 1.405(8) . ?
C15 C1D 1.488(8) . ?
C16 C17 1.444(8) . ?
C17 C18 1.350(8) . ?
C18 C19 1.445(8) . ?
C19 C20 1.389(8) . ?
C20 C4A 1.496(7) . ?
N6 C33 1.521(7) . ?
N6 C21 1.523(7) . ?
N6 C25 1.534(7) . ?
N6 C29 1.537(7) . ?
C21 C22 1.527(9) . ?
C22 C23 1.540(10) . ?
C23 C24 1.494(11) . ?
C25 C26 1.503(8) . ?
C26 C27 1.517(8) . ?
C27 C28 1.513(8) . ?
C29 C30 1.500(9) . ?
C30 C31 1.523(9) . ?
C31 C32 1.496(13) . ?
C33 C34 1.521(7) . ?
C34 C35 1.531(9) . ?
C35 C36 1.517(11) . ?
N1A C6A 1.334(7) . ?
N1A C2A 1.344(7) . ?
C2A C3A 1.393(8) . ?
C3A C4A 1.394(8) . ?
C4A C5A 1.397(8) . ?
C5A C6A 1.390(8) . ?
C1B C2B 1.395(8) . ?
C1B C6B 1.403(8) . ?
C2B C3B 1.398(8) . ?
C3B C4B 1.378(9) . ?
C4B C5B 1.377(9) . ?
C5B C6B 1.391(8) . ?
C1C C6C 1.354(9) . ?
C1C C2C 1.367(9) . ?
C2C C3C 1.369(10) . ?
C3C C4C 1.361(11) . ?
C4C C5C 1.377(11) . ?
C5C C6C 1.396(9) . ?
C1D C6D 1.400(8) . ?
C1D C2D 1.403(8) . ?
C2D C3D 1.384(8) . ?
C3D C4D 1.376(9) . ?
C4D C5D 1.390(9) . ?
C5D C6D 1.387(8) . ?
C50 Cl7 1.745(8) . ?
C50 Cl6 1.763(8) . ?
C50 Cl5 1.771(8) . ?
C60 Cl8 1.745(8) . ?
C60 Cl10 1.752(8) . ?
C60 Cl9 1.756(8) . ?
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
N1A Ru N1 O1 71(6) . . . . ?
Cl3 Ru N1 O1 -108(6) . . . . ?
Cl4 Ru N1 O1 0(11) . . . . ?
Cl2 Ru N1 O1 -18(6) . . . . ?
Cl1 Ru N1 O1 162(6) . . . . ?
C4 N5 C1 C20 -178.2(6) . . . . ?
C4 N5 C1 C2 1.6(7) . . . . ?
N5 C1 C2 C3 -1.1(8) . . . . ?
C20 C1 C2 C3 178.7(6) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C1 N5 C4 C5 176.6(6) . . . . ?
C1 N5 C4 C3 -1.5(7) . . . . ?
C2 C3 C4 N5 0.9(7) . . . . ?
C2 C3 C4 C5 -177.2(6) . . . . ?
N5 C4 C5 C6 7.2(10) . . . . ?
C3 C4 C5 C6 -175.1(6) . . . . ?
N5 C4 C5 C1B -171.9(5) . . . . ?
C3 C4 C5 C1B 5.8(9) . . . . ?
C9 N2 C6 C5 -179.5(6) . . . . ?
C9 N2 C6 C7 -0.3(7) . . . . ?
C4 C5 C6 N2 0.7(10) . . . . ?
C1B C5 C6 N2 179.8(5) . . . . ?
C4 C5 C6 C7 -178.3(6) . . . . ?
C1B C5 C6 C7 0.8(9) . . . . ?
N2 C6 C7 C8 -0.1(7) . . . . ?
C5 C6 C7 C8 179.1(6) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C6 N2 C9 C10 -179.5(6) . . . . ?
C6 N2 C9 C8 0.5(7) . . . . ?
C7 C8 C9 N2 -0.6(7) . . . . ?
C7 C8 C9 C10 179.4(6) . . . . ?
N2 C9 C10 C11 -3.0(10) . . . . ?
C8 C9 C10 C11 177.0(6) . . . . ?
N2 C9 C10 C1C 176.9(5) . . . . ?
C8 C9 C10 C1C -3.1(9) . . . . ?
C14 N3 C11 C10 -177.4(5) . . . . ?
C14 N3 C11 C12 0.6(6) . . . . ?
C9 C10 C11 N3 -4.0(9) . . . . ?
C1C C10 C11 N3 176.0(5) . . . . ?
C9 C10 C11 C12 178.3(6) . . . . ?
C1C C10 C11 C12 -1.7(8) . . . . ?
N3 C11 C12 C13 0.2(7) . . . . ?
C10 C11 C12 C13 178.2(5) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C11 N3 C14 C15 177.3(5) . . . . ?
C11 N3 C14 C13 -1.2(6) . . . . ?
C12 C13 C14 N3 1.3(6) . . . . ?
C12 C13 C14 C15 -177.2(5) . . . . ?
N3 C14 C15 C16 2.4(9) . . . . ?
C13 C14 C15 C16 -179.4(5) . . . . ?
N3 C14 C15 C1D -177.8(5) . . . . ?
C13 C14 C15 C1D 0.4(8) . . . . ?
C19 N4 C16 C15 178.0(6) . . . . ?
C19 N4 C16 C17 -1.1(7) . . . . ?
C14 C15 C16 N4 6.0(9) . . . . ?
C1D C15 C16 N4 -173.8(5) . . . . ?
C14 C15 C16 C17 -174.9(5) . . . . ?
C1D C15 C16 C17 5.3(9) . . . . ?
N4 C16 C17 C18 1.0(7) . . . . ?
C15 C16 C17 C18 -178.2(6) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C16 N4 C19 C20 -178.9(6) . . . . ?
C16 N4 C19 C18 0.9(7) . . . . ?
C17 C18 C19 N4 -0.3(7) . . . . ?
C17 C18 C19 C20 179.5(6) . . . . ?
N4 C19 C20 C1 -5.6(10) . . . . ?
C18 C19 C20 C1 174.7(6) . . . . ?
N4 C19 C20 C4A 174.0(5) . . . . ?
C18 C19 C20 C4A -5.8(9) . . . . ?
N5 C1 C20 C19 -3.1(10) . . . . ?
C2 C1 C20 C19 177.1(6) . . . . ?
N5 C1 C20 C4A 177.3(5) . . . . ?
C2 C1 C20 C4A -2.4(9) . . . . ?
C33 N6 C21 C22 65.2(6) . . . . ?
C25 N6 C21 C22 -53.2(7) . . . . ?
C29 N6 C21 C22 -173.9(5) . . . . ?
N6 C21 C22 C23 179.4(5) . . . . ?
C21 C22 C23 C24 -166.8(7) . . . . ?
C33 N6 C25 C26 -177.2(5) . . . . ?
C21 N6 C25 C26 -55.7(6) . . . . ?
C29 N6 C25 C26 61.8(6) . . . . ?
N6 C25 C26 C27 -177.1(5) . . . . ?
C25 C26 C27 C28 178.5(5) . . . . ?
C33 N6 C29 C30 -51.2(6) . . . . ?
C21 N6 C29 C30 -172.5(5) . . . . ?
C25 N6 C29 C30 67.1(6) . . . . ?
N6 C29 C30 C31 -168.1(5) . . . . ?
C29 C30 C31 C32 -175.3(6) . . . . ?
C21 N6 C33 C34 56.6(6) . . . . ?
C25 N6 C33 C34 177.6(5) . . . . ?
C29 N6 C33 C34 -61.2(6) . . . . ?
N6 C33 C34 C35 171.0(5) . . . . ?
C33 C34 C35 C36 -74.5(7) . . . . ?
N5 Ru N1A C6A -136.0(5) . . . . ?
Cl3 Ru N1A C6A 12(3) . . . . ?
Cl4 Ru N1A C6A 42.3(4) . . . . ?
Cl2 Ru N1A C6A -47.0(4) . . . . ?
Cl1 Ru N1A C6A 131.2(4) . . . . ?
N5 Ru N1A C2A 39.7(5) . . . . ?
Cl3 Ru N1A C2A -172(3) . . . . ?
Cl4 Ru N1A C2A -142.1(4) . . . . ?
Cl2 Ru N1A C2A 128.7(4) . . . . ?
Cl1 Ru N1A C2A -53.1(4) . . . . ?
C6A N1A C2A C3A 1.7(9) . . . . ?
Ru N1A C2A C3A -174.1(4) . . . . ?
N1A C2A C3A C4A 0.8(9) . . . . ?
C2A C3A C4A C5A -3.2(9) . . . . ?
C2A C3A C4A C20 174.5(5) . . . . ?
C19 C20 C4A C3A -80.6(7) . . . . ?
C1 C20 C4A C3A 99.0(7) . . . . ?
C19 C20 C4A C5A 96.9(7) . . . . ?
C1 C20 C4A C5A -83.4(7) . . . . ?
C3A C4A C5A C6A 3.2(9) . . . . ?
C20 C4A C5A C6A -174.5(5) . . . . ?
C2A N1A C6A C5A -1.7(9) . . . . ?
Ru N1A C6A C5A 174.1(5) . . . . ?
C4A C5A C6A N1A -0.8(10) . . . . ?
C4 C5 C1B C2B 56.4(8) . . . . ?
C6 C5 C1B C2B -122.8(6) . . . . ?
C4 C5 C1B C6B -121.6(6) . . . . ?
C6 C5 C1B C6B 59.2(8) . . . . ?
C6B C1B C2B C3B -0.6(9) . . . . ?
C5 C1B C2B C3B -178.6(5) . . . . ?
C1B C2B C3B C4B 1.2(9) . . . . ?
C2B C3B C4B C5B -1.5(9) . . . . ?
C3B C4B C5B C6B 1.3(9) . . . . ?
C4B C5B C6B C1B -0.6(9) . . . . ?
C2B C1B C6B C5B 0.3(8) . . . . ?
C5 C1B C6B C5B 178.3(5) . . . . ?
C9 C10 C1C C6C 86.5(8) . . . . ?
C11 C10 C1C C6C -93.5(8) . . . . ?
C9 C10 C1C C2C -94.0(8) . . . . ?
C11 C10 C1C C2C 86.0(8) . . . . ?
C6C C1C C2C C3C -0.9(12) . . . . ?
C10 C1C C2C C3C 179.6(7) . . . . ?
C1C C2C C3C C4C 1.1(13) . . . . ?
C2C C3C C4C C5C -0.2(13) . . . . ?
C3C C4C C5C C6C -0.9(12) . . . . ?
C2C C1C C6C C5C -0.3(12) . . . . ?
C10 C1C C6C C5C 179.2(7) . . . . ?
C4C C5C C6C C1C 1.2(13) . . . . ?
C16 C15 C1D C6D 54.4(7) . . . . ?
C14 C15 C1D C6D -125.3(6) . . . . ?
C16 C15 C1D C2D -125.8(6) . . . . ?
C14 C15 C1D C2D 54.4(7) . . . . ?
C6D C1D C2D C3D 2.3(8) . . . . ?
C15 C1D C2D C3D -177.4(5) . . . . ?
C1D C2D C3D C4D -1.3(9) . . . . ?
C2D C3D C4D C5D -0.4(9) . . . . ?
C3D C4D C5D C6D 1.1(9) . . . . ?
C4D C5D C6D C1D -0.1(9) . . . . ?
C2D C1D C6D C5D -1.6(8) . . . . ?
C15 C1D C6D C5D 178.1(5) . . . . ?
