#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311643.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_4311643
loop_
_publ_author_name
'Mi Hee Lim'
'Stephen J. Lippard'
_publ_section_title
;
 Fluorescence-Based Nitric Oxide Detection by Ruthenium Porphyrin
 Fluorophore Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6366
_journal_page_last               6370
_journal_paper_doi               10.1021/ic035418n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C62.5 H51 Cl3 N6 O3 Ru S2'
_chemical_formula_weight         1205.63
_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                97.00(3)
_cell_angle_beta                 97.90(3)
_cell_angle_gamma                103.00(3)
_cell_formula_units_Z            2
_cell_length_a                   11.241(2)
_cell_length_b                   15.233(3)
_cell_length_c                   16.615(3)
_cell_measurement_reflns_used    9094
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      1.25
_cell_volume                     2711.2(10)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.1200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19865
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.9454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         9094
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0744
_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)+(0.0779P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                5620
_reflns_number_total             9094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035418nsi20040901_033002.cif
_cod_data_source_block           2
_cod_original_cell_volume        2711.2(9)
_cod_original_formula_sum        'C62.50 H51 Cl3 N6 O3 Ru S2'
_cod_database_code               4311643
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 0.50383(5) 0.77737(4) 0.73192(3) 0.02890(18) Uani 1 1 d . . .
S1 S 0.58315(15) 0.64109(12) 0.75853(12) 0.0390(5) Uani 1 1 d . . .
S2 S 0.32561(17) 0.39530(14) 0.84899(13) 0.0468(5) Uani 1 1 d . . .
O1 O 0.4377(5) 0.9457(4) 0.6909(4) 0.0582(15) Uani 1 1 d . . .
O2 O 0.1997(4) 0.3647(4) 0.8066(4) 0.0637(16) Uani 1 1 d . . .
O3 O 0.3470(5) 0.4084(4) 0.9368(3) 0.0531(14) Uani 1 1 d . . .
N1 N 0.4438(4) 0.7899(3) 0.8425(3) 0.0271(12) Uani 1 1 d . . .
N2 N 0.3316(4) 0.6996(4) 0.6769(3) 0.0326(14) Uani 1 1 d . . .
N3 N 0.5682(5) 0.7567(4) 0.6240(3) 0.0337(14) Uani 1 1 d . . .
N4 N 0.6798(5) 0.8451(4) 0.7898(3) 0.0311(13) Uani 1 1 d . . .
N5 N 0.3918(5) 0.4893(4) 0.8214(4) 0.0420(15) Uani 1 1 d . . .
N6 N 0.7533(7) 0.1774(5) 0.8082(5) 0.070(2) Uani 1 1 d . . .
C1 C 0.5137(6) 0.8279(4) 0.9178(4) 0.0305(16) Uani 1 1 d . . .
C2 C 0.4373(6) 0.8198(5) 0.9803(4) 0.0354(17) Uani 1 1 d . . .
H2 H 0.4638 0.8404 1.0376 0.042 Uiso 1 1 calc R . .
C3 C 0.3205(6) 0.7775(5) 0.9422(4) 0.0381(18) Uani 1 1 d . . .
H3 H 0.2494 0.7633 0.9677 0.046 Uiso 1 1 calc R . .
C4 C 0.3242(6) 0.7582(4) 0.8563(4) 0.0306(16) Uani 1 1 d . . .
C5 C 0.2241(5) 0.7071(4) 0.7972(4) 0.0308(16) Uani 1 1 d . . .
C6 C 0.2268(6) 0.6799(4) 0.7152(4) 0.0312(16) Uani 1 1 d . . .
C7 C 0.1269(6) 0.6244(5) 0.6560(4) 0.0370(18) Uani 1 1 d . . .
H7 H 0.0449 0.6013 0.6652 0.044 Uiso 1 1 calc R . .
C8 C 0.1684(6) 0.6099(5) 0.5842(4) 0.0368(18) Uani 1 1 d . . .
H8 H 0.1208 0.5751 0.5341 0.044 Uiso 1 1 calc R . .
C9 C 0.2977(6) 0.6566(5) 0.5970(4) 0.0344(17) Uani 1 1 d . . .
C10 C 0.3763(6) 0.6577(5) 0.5380(4) 0.0335(17) Uani 1 1 d . . .
C11 C 0.5024(6) 0.7055(5) 0.5505(4) 0.0358(17) Uani 1 1 d . . .
C12 C 0.5817(6) 0.7091(5) 0.4889(4) 0.0400(18) Uani 1 1 d . . .
H12 H 0.5594 0.6789 0.4335 0.048 Uiso 1 1 calc R . .
C13 C 0.6938(6) 0.7637(5) 0.5248(4) 0.0434(19) Uani 1 1 d . . .
H13 H 0.7641 0.7800 0.4989 0.052 Uiso 1 1 calc R . .
C14 C 0.6865(6) 0.7920(5) 0.6090(4) 0.0338(17) Uani 1 1 d . . .
C15 C 0.7866(6) 0.8446(5) 0.6692(4) 0.0341(17) Uani 1 1 d . . .
C16 C 0.7818(6) 0.8678(5) 0.7514(4) 0.0317(16) Uani 1 1 d . . .
C17 C 0.8862(6) 0.9173(4) 0.8133(4) 0.0331(16) Uani 1 1 d . . .
H17 H 0.9677 0.9422 0.8040 0.040 Uiso 1 1 calc R . .
C18 C 0.8479(6) 0.9219(4) 0.8861(4) 0.0352(17) Uani 1 1 d . . .
H18 H 0.8974 0.9496 0.9379 0.042 Uiso 1 1 calc R . .
C19 C 0.7164(6) 0.8769(4) 0.8716(4) 0.0295(15) Uani 1 1 d . . .
C20 C 0.6421(6) 0.8691(4) 0.9327(4) 0.0308(16) Uani 1 1 d . . .
C21 C 0.1066(6) 0.6728(5) 0.8308(4) 0.0317(16) Uani 1 1 d . . .
C22 C 0.0814(6) 0.5866(5) 0.8526(4) 0.0406(18) Uani 1 1 d . . .
H22 H 0.1307 0.5460 0.8383 0.049 Uiso 1 1 calc R . .
C23 C -0.0152(6) 0.5585(5) 0.8952(5) 0.046(2) Uani 1 1 d . . .
H23 H -0.0306 0.4995 0.9106 0.055 Uiso 1 1 calc R . .
C24 C -0.0884(6) 0.6167(5) 0.9148(5) 0.0444(19) Uani 1 1 d . . .
H24 H -0.1536 0.5987 0.9447 0.053 Uiso 1 1 calc R . .
C25 C -0.0663(7) 0.6999(6) 0.8908(5) 0.050(2) Uani 1 1 d . . .
H25 H -0.1178 0.7397 0.9031 0.060 Uiso 1 1 calc R . .
C26 C 0.0305(6) 0.7280(5) 0.8486(4) 0.0406(18) Uani 1 1 d . . .
H26 H 0.0438 0.7864 0.8319 0.049 Uiso 1 1 calc R . .
C27 C 0.3222(5) 0.5980(5) 0.4562(4) 0.0332(17) Uani 1 1 d . . .
C28 C 0.2920(6) 0.5057(5) 0.4512(4) 0.0407(18) Uani 1 1 d . . .
H28 H 0.3097 0.4793 0.4990 0.049 Uiso 1 1 calc R . .
C29 C 0.2355(6) 0.4491(6) 0.3771(5) 0.049(2) Uani 1 1 d . . .
H29 H 0.2143 0.3847 0.3748 0.059 Uiso 1 1 calc R . .
C30 C 0.2109(6) 0.4858(6) 0.3082(5) 0.045(2) Uani 1 1 d . . .
H30 H 0.1721 0.4474 0.2576 0.054 Uiso 1 1 calc R . .
C31 C 0.2427(6) 0.5792(6) 0.3121(5) 0.048(2) Uani 1 1 d . . .
H31 H 0.2253 0.6050 0.2639 0.058 Uiso 1 1 calc R . .
C32 C 0.2995(6) 0.6357(5) 0.3854(5) 0.0434(19) Uani 1 1 d . . .
H32 H 0.3229 0.6999 0.3872 0.052 Uiso 1 1 calc R . .
C33 C 0.9094(6) 0.8771(5) 0.6406(4) 0.0408(19) Uani 1 1 d . . .
C34 C 0.9903(7) 0.8240(6) 0.6387(5) 0.058(2) Uani 1 1 d . . .
H34 H 0.9693 0.7651 0.6542 0.070 Uiso 1 1 calc R . .
C35 C 1.1060(8) 0.8546(7) 0.6140(6) 0.074(3) Uani 1 1 d . . .
H35 H 1.1614 0.8158 0.6124 0.088 Uiso 1 1 calc R . .
C36 C 1.1384(7) 0.9379(7) 0.5927(5) 0.063(3) Uani 1 1 d . . .
H36 H 1.2164 0.9584 0.5764 0.076 Uiso 1 1 calc R . .
C37 C 1.0590(8) 0.9917(8) 0.5948(5) 0.078(3) Uani 1 1 d . . .
H37 H 1.0811 1.0504 0.5792 0.093 Uiso 1 1 calc R . .
C38 C 0.9421(7) 0.9626(7) 0.6200(5) 0.065(3) Uani 1 1 d . . .
H38 H 0.8877 1.0020 0.6224 0.078 Uiso 1 1 calc R . .
C39 C 0.7006(6) 0.9040(5) 1.0187(4) 0.0331(16) Uani 1 1 d . . .
C40 C 0.7686(6) 0.8557(5) 1.0632(4) 0.0431(19) Uani 1 1 d . . .
H40 H 0.7825 0.8009 1.0368 0.052 Uiso 1 1 calc R . .
C41 C 0.8166(7) 0.8859(6) 1.1453(5) 0.057(2) Uani 1 1 d . . .
H41 H 0.8644 0.8526 1.1751 0.068 Uiso 1 1 calc R . .
C42 C 0.7951(7) 0.9641(7) 1.1837(5) 0.058(3) Uani 1 1 d . . .
H42 H 0.8270 0.9844 1.2406 0.069 Uiso 1 1 calc R . .
C43 C 0.7289(8) 1.0125(6) 1.1414(5) 0.057(2) Uani 1 1 d . . .
H43 H 0.7145 1.0669 1.1683 0.069 Uiso 1 1 calc R . .
C44 C 0.6828(7) 0.9828(5) 1.0596(5) 0.046(2) Uani 1 1 d . . .
H44 H 0.6370 1.0176 1.0302 0.056 Uiso 1 1 calc R . .
C45 C 0.4635(6) 0.8816(5) 0.7086(4) 0.0377(18) Uani 1 1 d . . .
C46 C 0.5802(6) 0.6148(5) 0.8614(4) 0.0406(18) Uani 1 1 d . . .
H46A H 0.6332 0.5720 0.8710 0.049 Uiso 1 1 calc R . .
H46B H 0.6169 0.6717 0.9010 0.049 Uiso 1 1 calc R . .
C47 C 0.4884(7) 0.5340(5) 0.7030(4) 0.0440(19) Uani 1 1 d . . .
H47A H 0.4673 0.5407 0.6445 0.053 Uiso 1 1 calc R . .
H47B H 0.5376 0.4877 0.7050 0.053 Uiso 1 1 calc R . .
C48 C 0.3692(6) 0.4991(5) 0.7348(4) 0.0429(19) Uani 1 1 d . . .
H48A H 0.3156 0.5420 0.7276 0.051 Uiso 1 1 calc R . .
H48B H 0.3246 0.4392 0.7019 0.051 Uiso 1 1 calc R . .
C49 C 0.4524(7) 0.5732(5) 0.8790(4) 0.0448(19) Uani 1 1 d . . .
H49A H 0.4598 0.5595 0.9359 0.054 Uiso 1 1 calc R . .
H49B H 0.4007 0.6177 0.8746 0.054 Uiso 1 1 calc R . .
C50 C 0.4034(7) 0.3162(5) 0.8079(5) 0.0435(19) Uani 1 1 d . . .
C51 C 0.3413(8) 0.2526(5) 0.7406(5) 0.056(2) Uani 1 1 d . . .
H51 H 0.2581 0.2514 0.7190 0.067 Uiso 1 1 calc R . .
C52 C 0.3984(8) 0.1897(6) 0.7036(6) 0.061(2) Uani 1 1 d . . .
H52 H 0.3557 0.1472 0.6562 0.074 Uiso 1 1 calc R . .
C53 C 0.5174(8) 0.1903(6) 0.7370(5) 0.056(2) Uani 1 1 d . . .
H53 H 0.5561 0.1469 0.7127 0.067 Uiso 1 1 calc R . .
C54 C 0.7077(7) 0.2520(6) 0.8415(5) 0.052(2) Uani 1 1 d . . .
C55 C 0.7745(7) 0.3223(5) 0.8994(5) 0.049(2) Uani 1 1 d . . .
H55 H 0.8592 0.3257 0.9188 0.058 Uiso 1 1 calc R . .
C56 C 0.7213(7) 0.3893(5) 0.9308(5) 0.047(2) Uani 1 1 d . . .
H56 H 0.7703 0.4374 0.9721 0.056 Uiso 1 1 calc R . .
C57 C 0.6013(7) 0.3889(5) 0.9047(4) 0.0442(19) Uani 1 1 d . . .
H57 H 0.5665 0.4347 0.9291 0.053 Uiso 1 1 calc R . .
C58 C 0.5830(7) 0.2534(5) 0.8059(5) 0.0413(18) Uani 1 1 d . . .
C59 C 0.5287(6) 0.3200(5) 0.8413(4) 0.0399(18) Uani 1 1 d . . .
C60 C 0.6916(9) 0.0896(6) 0.8281(6) 0.073(3) Uani 1 1 d . . .
H60A H 0.7227 0.0859 0.8854 0.110 Uiso 1 1 calc R . .
H60B H 0.7088 0.0402 0.7915 0.110 Uiso 1 1 calc R . .
H60C H 0.6021 0.0838 0.8209 0.110 Uiso 1 1 calc R . .
C61 C 0.8870(9) 0.1916(7) 0.8291(7) 0.096(4) Uani 1 1 d . . .
H61A H 0.9281 0.2505 0.8155 0.144 Uiso 1 1 calc R . .
H61B H 0.9131 0.1425 0.7978 0.144 Uiso 1 1 calc R . .
H61C H 0.9099 0.1913 0.8881 0.144 Uiso 1 1 calc R . .
C62 C 0.9966(18) 0.6699(9) 0.3607(13) 0.087(5) Uani 0.577(15) 1 d PDU A 1
H62A H 0.9427 0.6574 0.3062 0.104 Uiso 0.577(15) 1 calc PR A 1
H62B H 1.0569 0.6318 0.3570 0.104 Uiso 0.577(15) 1 calc PR A 1
Cl1 Cl 0.9113(13) 0.6321(9) 0.4240(9) 0.147(5) Uani 0.577(15) 1 d PDU A 1
Cl2 Cl 1.0753(11) 0.7757(5) 0.3732(5) 0.126(3) Uani 0.577(15) 1 d PDU A 1
C62A C 0.996(3) 0.7016(16) 0.392(2) 0.118(9) Uani 0.423(15) 1 d PDU A 2
H62C H 1.0758 0.7060 0.4280 0.142 Uiso 0.423(15) 1 calc PR A 2
H62D H 0.9960 0.6653 0.3388 0.142 Uiso 0.423(15) 1 calc PR A 2
Cl1A Cl 0.8858(11) 0.6470(10) 0.4338(8) 0.075(3) Uani 0.423(15) 1 d PDU A 2
Cl2A Cl 0.9885(14) 0.8030(6) 0.3774(6) 0.114(5) Uani 0.423(15) 1 d PDU A 2
C63 C 1.519(3) 0.968(7) 0.445(3) 0.16(2) Uani 0.189(13) 1 d PDU B -1
H63A H 1.5408 0.9170 0.4118 0.191 Uiso 0.189(13) 1 calc PR B -1
H63B H 1.5402 1.0220 0.4178 0.191 Uiso 0.189(13) 1 calc PR B -1
Cl3 Cl 1.372(3) 0.941(3) 0.441(3) 0.116(11) Uani 0.189(13) 1 d PDU B -1
Cl4 Cl 1.607(3) 0.989(3) 0.533(3) 0.161(13) Uani 0.189(13) 1 d PDU B -1
C63A C 1.600(7) 0.986(3) 0.548(6) 0.17(2) Uani 0.311(13) 1 d PDU B -2
H63C H 1.6732 0.9629 0.5376 0.206 Uiso 0.311(13) 1 calc PR B -2
H63D H 1.5861 0.9774 0.6040 0.206 Uiso 0.311(13) 1 calc PR B -2
Cl3A Cl 1.482(3) 0.9278(13) 0.4831(11) 0.167(8) Uani 0.311(13) 1 d PDU B -2
Cl4A Cl 1.629(3) 1.093(2) 0.542(2) 0.185(13) Uani 0.311(13) 1 d PDU 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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
C45 Ru1 N3 92.6(3) . . ?
C45 Ru1 N1 91.7(3) . . ?
N3 Ru1 N1 175.7(2) . . ?
C45 Ru1 N2 91.8(3) . . ?
N3 Ru1 N2 90.2(2) . . ?
N1 Ru1 N2 90.1(2) . . ?
C45 Ru1 N4 93.1(3) . . ?
N3 Ru1 N4 89.9(2) . . ?
N1 Ru1 N4 89.5(2) . . ?
N2 Ru1 N4 175.0(2) . . ?
C45 Ru1 S1 173.2(2) . . ?
N3 Ru1 S1 82.72(16) . . ?
N1 Ru1 S1 93.01(15) . . ?
N2 Ru1 S1 93.07(16) . . ?
N4 Ru1 S1 82.01(16) . . ?
C47 S1 C46 98.1(3) . . ?
C47 S1 Ru1 114.9(3) . . ?
C46 S1 Ru1 114.5(2) . . ?
O3 S2 O2 118.1(4) . . ?
O3 S2 N5 107.6(3) . . ?
O2 S2 N5 109.8(3) . . ?
O3 S2 C50 111.5(3) . . ?
O2 S2 C50 105.5(4) . . ?
N5 S2 C50 103.5(3) . . ?
C1 N1 C4 106.2(5) . . ?
C1 N1 Ru1 127.3(4) . . ?
C4 N1 Ru1 126.5(4) . . ?
C9 N2 C6 107.5(5) . . ?
C9 N2 Ru1 126.6(4) . . ?
C6 N2 Ru1 125.8(4) . . ?
C11 N3 C14 105.9(5) . . ?
C11 N3 Ru1 127.0(4) . . ?
C14 N3 Ru1 127.1(4) . . ?
C19 N4 C16 108.0(5) . . ?
C19 N4 Ru1 126.5(4) . . ?
C16 N4 Ru1 125.5(4) . . ?
C48 N5 C49 115.9(6) . . ?
C48 N5 S2 118.9(5) . . ?
C49 N5 S2 123.9(5) . . ?
C54 N6 C61 114.0(8) . . ?
C54 N6 C60 113.7(7) . . ?
C61 N6 C60 109.7(7) . . ?
N1 C1 C20 125.5(6) . . ?
N1 C1 C2 109.9(5) . . ?
C20 C1 C2 124.6(6) . . ?
C3 C2 C1 107.2(6) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.0(6) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.6(6) . . ?
N1 C4 C3 109.7(6) . . ?
C5 C4 C3 124.4(6) . . ?
C6 C5 C4 126.2(6) . . ?
C6 C5 C21 118.9(6) . . ?
C4 C5 C21 114.6(6) . . ?
C5 C6 N2 125.5(6) . . ?
C5 C6 C7 126.4(6) . . ?
N2 C6 C7 108.1(6) . . ?
C8 C7 C6 108.2(6) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 C9 107.9(6) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C10 125.6(6) . . ?
N2 C9 C8 108.3(6) . . ?
C10 C9 C8 126.2(6) . . ?
C9 C10 C11 125.8(6) . . ?
C9 C10 C27 116.4(5) . . ?
C11 C10 C27 117.8(6) . . ?
N3 C11 C10 124.8(6) . . ?
N3 C11 C12 109.6(5) . . ?
C10 C11 C12 125.6(6) . . ?
C13 C12 C11 107.3(6) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.2(6) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 124.7(6) . . ?
N3 C14 C13 110.0(6) . . ?
C15 C14 C13 125.1(6) . . ?
C16 C15 C14 125.4(6) . . ?
C16 C15 C33 117.7(6) . . ?
C14 C15 C33 116.9(6) . . ?
C15 C16 N4 126.9(6) . . ?
C15 C16 C17 124.9(6) . . ?
N4 C16 C17 108.1(6) . . ?
C18 C17 C16 107.8(6) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
C17 C18 C19 107.6(6) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C20 126.8(6) . . ?
N4 C19 C18 108.4(6) . . ?
C20 C19 C18 124.8(6) . . ?
C19 C20 C1 124.4(6) . . ?
C19 C20 C39 118.6(6) . . ?
C1 C20 C39 116.9(6) . . ?
C26 C21 C22 118.2(7) . . ?
C26 C21 C5 121.8(6) . . ?
C22 C21 C5 119.7(6) . . ?
C21 C22 C23 121.0(7) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.2(7) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 120.9(7) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C32 118.9(7) . . ?
C28 C27 C10 120.0(6) . . ?
C32 C27 C10 121.1(6) . . ?
C27 C28 C29 121.1(7) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 120.0(8) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.5(7) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.7(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 119.7(7) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C34 C33 C38 118.9(7) . . ?
C34 C33 C15 120.6(7) . . ?
C38 C33 C15 120.5(7) . . ?
C33 C34 C35 120.9(9) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 120.6(9) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.1(8) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 121.3(9) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C37 119.1(9) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C44 C39 C40 117.4(7) . . ?
C44 C39 C20 121.3(7) . . ?
C40 C39 C20 121.2(6) . . ?
C41 C40 C39 120.9(7) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 119.7(8) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 C41 120.5(8) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.6(8) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 122.0(8) . . ?
C43 C44 H44 119.0 . . ?
C39 C44 H44 119.0 . . ?
O1 C45 Ru1 177.4(7) . . ?
C49 C46 S1 114.9(5) . . ?
C49 C46 H46A 108.5 . . ?
S1 C46 H46A 108.5 . . ?
C49 C46 H46B 108.5 . . ?
S1 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C48 C47 S1 114.7(5) . . ?
C48 C47 H47A 108.6 . . ?
S1 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
S1 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
N5 C48 C47 112.2(6) . . ?
N5 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
N5 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
N5 C49 C46 111.4(6) . . ?
N5 C49 H49A 109.4 . . ?
C46 C49 H49A 109.4 . . ?
N5 C49 H49B 109.4 . . ?
C46 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C59 120.7(7) . . ?
C51 C50 S2 118.1(6) . . ?
C59 C50 S2 121.2(6) . . ?
C50 C51 C52 121.1(8) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C51 118.8(8) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C52 C53 C58 121.6(8) . . ?
C52 C53 H53 119.2 . . ?
C58 C53 H53 119.2 . . ?
C55 C54 N6 124.7(8) . . ?
C55 C54 C58 118.8(7) . . ?
N6 C54 C58 116.4(8) . . ?
C54 C55 C56 120.8(7) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C57 C56 C55 122.2(8) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C59 119.6(7) . . ?
C56 C57 H57 120.2 . . ?
C59 C57 H57 120.2 . . ?
C53 C58 C59 120.1(7) . . ?
C53 C58 C54 121.0(7) . . ?
C59 C58 C54 119.0(7) . . ?
C58 C59 C57 118.9(7) . . ?
C58 C59 C50 117.5(7) . . ?
C57 C59 C50 123.5(7) . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl1 C62 Cl2 122.4(12) . . ?
Cl1 C62 H62A 106.7 . . ?
Cl2 C62 H62A 106.7 . . ?
Cl1 C62 H62B 106.7 . . ?
Cl2 C62 H62B 106.7 . . ?
H62A C62 H62B 106.6 . . ?
Cl2A C62A Cl1A 115.7(18) . . ?
Cl2A C62A H62C 108.3 . . ?
Cl1A C62A H62C 108.3 . . ?
Cl2A C62A H62D 108.3 . . ?
Cl1A C62A H62D 108.3 . . ?
H62C C62A H62D 107.4 . . ?
Cl4 C63 Cl3 119(3) . . ?
Cl4 C63 H63A 107.5 . . ?
Cl3 C63 H63A 107.5 . . ?
Cl4 C63 H63B 107.5 . . ?
Cl3 C63 H63B 107.5 . . ?
H63A C63 H63B 107.0 . . ?
Cl3A C63A Cl4A 113(2) . . ?
Cl3A C63A H63C 109.0 . . ?
Cl4A C63A H63C 109.0 . . ?
Cl3A C63A H63D 109.0 . . ?
Cl4A C63A H63D 109.0 . . ?
H63C C63A H63D 107.8 . . ?
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 C45 1.817(8) . ?
Ru1 N3 2.040(6) . ?
Ru1 N1 2.045(5) . ?
Ru1 N2 2.051(5) . ?
Ru1 N4 2.054(5) . ?
Ru1 S1 2.500(2) . ?
S1 C47 1.797(7) . ?
S1 C46 1.805(7) . ?
S2 O3 1.428(5) . ?
S2 O2 1.438(5) . ?
S2 N5 1.608(6) . ?
S2 C50 1.767(8) . ?
O1 C45 1.140(8) . ?
N1 C1 1.365(8) . ?
N1 C4 1.383(8) . ?
N2 C9 1.368(8) . ?
N2 C6 1.407(8) . ?
N3 C11 1.380(8) . ?
N3 C14 1.387(8) . ?
N4 C19 1.359(8) . ?
N4 C16 1.385(8) . ?
N5 C48 1.458(9) . ?
N5 C49 1.464(9) . ?
N6 C54 1.430(10) . ?
N6 C61 1.455(11) . ?
N6 C60 1.461(11) . ?
C1 C20 1.413(8) . ?
C1 C2 1.435(9) . ?
C2 C3 1.354(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(8) . ?
C5 C6 1.381(9) . ?
C5 C21 1.514(9) . ?
C6 C7 1.418(8) . ?
C7 C8 1.351(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.441(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(9) . ?
C10 C11 1.414(9) . ?
C10 C27 1.505(9) . ?
C11 C12 1.445(9) . ?
C12 C13 1.355(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.432(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(9) . ?
C15 C16 1.380(9) . ?
C15 C33 1.519(9) . ?
C16 C17 1.444(8) . ?
C17 C18 1.338(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.456(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(9) . ?
C20 C39 1.468(9) . ?
C21 C26 1.363(9) . ?
C21 C22 1.382(9) . ?
C22 C23 1.392(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.355(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.360(9) . ?
C27 C32 1.389(10) . ?
C28 C29 1.394(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.356(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.348(10) . ?
C33 C38 1.371(11) . ?
C34 C35 1.413(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.344(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.342(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.425(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.374(9) . ?
C39 C40 1.379(9) . ?
C40 C41 1.378(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.350(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 C49 1.518(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.517(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.376(10) . ?
C50 C59 1.426(9) . ?
C51 C52 1.397(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(11) . ?
C52 H52 0.9500 . ?
C53 C58 1.400(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.351(10) . ?
C54 C58 1.450(10) . ?
C55 C56 1.378(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.357(10) . ?
C56 H56 0.9500 . ?
C57 C59 1.408(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.408(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 Cl1 1.591(13) . ?
C62 Cl2 1.627(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62A Cl2A 1.613(17) . ?
C62A Cl1A 1.614(16) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63 Cl4 1.595(18) . ?
C63 Cl3 1.600(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63A Cl3A 1.598(18) . ?
C63A Cl4A 1.599(19) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
