#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:20:51 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178946 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/75/4117530.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_4117530
loop_
_publ_author_name
'Júlio S. Rebouças'
'Brian O. Patrick'
'Brian R. James'
_publ_section_title
;
 Thiol, Disulfide, and Trisulfide Complexes of Ru Porphyrins: Potential
 Models for Iron-Sulfur Bonds in Heme Proteins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3555
_journal_page_last               3570
_journal_paper_doi               10.1021/ja211226e
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C72 H76 N4 Ru S4'
_chemical_formula_weight         1226.68
_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                104.502(2)
_cell_angle_beta                 97.703(2)
_cell_angle_gamma                99.046(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5434(11)
_cell_length_b                   11.0635(19)
_cell_length_c                   14.3107(11)
_cell_measurement_reflns_used    9101
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      3.08
_cell_volume                     1569.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6022
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6022
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.9780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5264
_reflns_number_total             6022
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja211226e_si_002.cif
_cod_data_source_block           shelxtl
_cod_database_code               4117530
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 0.0000 0.0000 0.0000 0.01278(9) Uani 1 2 d S . .
S1 S -0.19778(6) -0.14416(6) -0.02136(5) 0.01866(15) Uani 1 1 d . . .
S2 S -0.23746(7) -0.14381(7) 0.11597(5) 0.02637(17) Uani 1 1 d . . .
N11 N -0.1125(2) 0.1055(2) -0.06102(15) 0.0158(4) Uani 1 1 d . . .
N12 N -0.0213(2) 0.0973(2) 0.13742(15) 0.0154(4) Uani 1 1 d . . .
C1 C -0.1493(3) 0.0917(3) -0.15958(18) 0.0176(5) Uani 1 1 d . . .
C2 C -0.2351(3) 0.1789(3) -0.17195(19) 0.0224(6) Uani 1 1 d . . .
H2 H -0.2735 0.1897 -0.2325 0.027 Uiso 1 1 calc R . .
C3 C -0.2505(3) 0.2422(3) -0.08152(19) 0.0216(6) Uani 1 1 d . . .
H3 H -0.3015 0.3057 -0.0666 0.026 Uiso 1 1 calc R . .
C4 C -0.1745(2) 0.1950(2) -0.01187(18) 0.0168(5) Uani 1 1 d . . .
C5 C -0.1698(3) 0.2326(2) 0.09017(18) 0.0166(5) Uani 1 1 d . . .
C6 C -0.0964(3) 0.1877(2) 0.15840(18) 0.0175(5) Uani 1 1 d . . .
C7 C -0.0880(3) 0.2307(3) 0.26350(19) 0.0244(6) Uani 1 1 d . . .
H7 H -0.1313 0.2922 0.2977 0.029 Uiso 1 1 calc R . .
C8 C -0.0066(3) 0.1668(3) 0.30406(19) 0.0252(6) Uani 1 1 d . . .
H8 H 0.0190 0.1764 0.3722 0.030 Uiso 1 1 calc R . .
C9 C 0.0344(3) 0.0812(3) 0.22456(18) 0.0174(5) Uani 1 1 d . . .
C10 C 0.1157(3) -0.0042(3) 0.23619(18) 0.0186(5) Uani 1 1 d . . .
C13 C -0.2551(3) 0.3225(3) 0.12892(18) 0.0185(5) Uani 1 1 d . . .
C14 C -0.2148(3) 0.4550(3) 0.1482(2) 0.0233(6) Uani 1 1 d . . .
C15 C -0.2974(3) 0.5341(3) 0.1848(2) 0.0299(7) Uani 1 1 d . . .
H15 H -0.2699 0.6237 0.1981 0.036 Uiso 1 1 calc R . .
C16 C -0.4193(3) 0.4862(3) 0.2027(2) 0.0308(7) Uani 1 1 d . . .
C17 C -0.4566(3) 0.3548(3) 0.1829(2) 0.0262(6) Uani 1 1 d . . .
H17 H -0.5395 0.3203 0.1944 0.031 Uiso 1 1 calc R . .
C18 C -0.3774(3) 0.2724(3) 0.14689(19) 0.0209(5) Uani 1 1 d . . .
C19 C -0.0829(3) 0.5109(3) 0.1308(3) 0.0360(7) Uani 1 1 d . . .
H19A H -0.0722 0.6038 0.1464 0.054 Uiso 1 1 calc R . .
H19B H -0.0767 0.4764 0.0619 0.054 Uiso 1 1 calc R . .
H19C H -0.0142 0.4888 0.1729 0.054 Uiso 1 1 calc R . .
C20 C -0.5081(4) 0.5727(4) 0.2432(3) 0.0511(10) Uani 1 1 d . . .
H20A H -0.5614 0.5915 0.1890 0.077 Uiso 1 1 calc R . .
H20B H -0.4553 0.6523 0.2876 0.077 Uiso 1 1 calc R . .
H20C H -0.5652 0.5306 0.2792 0.077 Uiso 1 1 calc R . .
C21 C -0.4220(3) 0.1309(3) 0.1284(2) 0.0281(6) Uani 1 1 d . . .
H21A H -0.3816 0.1042 0.1837 0.042 Uiso 1 1 calc R . .
H21B H -0.3962 0.0860 0.0680 0.042 Uiso 1 1 calc R . .
H21C H -0.5173 0.1106 0.1217 0.042 Uiso 1 1 calc R . .
C22 C 0.1753(3) 0.0031(3) 0.33978(18) 0.0193(5) Uani 1 1 d . . .
C23 C 0.2945(3) 0.0859(3) 0.3827(2) 0.0300(7) Uani 1 1 d . . .
C24 C 0.3511(3) 0.0939(3) 0.4781(2) 0.0339(7) Uani 1 1 d . . .
H24 H 0.4326 0.1502 0.5067 0.041 Uiso 1 1 calc R . .
C25 C 0.2919(3) 0.0222(3) 0.5322(2) 0.0347(7) Uani 1 1 d . . .
C26 C 0.1737(4) -0.0589(3) 0.4887(2) 0.0379(8) Uani 1 1 d . . .
H26 H 0.1318 -0.1088 0.5253 0.045 Uiso 1 1 calc R . .
C27 C 0.1134(3) -0.0704(3) 0.3928(2) 0.0269(6) Uani 1 1 d . . .
C28 C 0.3631(4) 0.1670(5) 0.3266(3) 0.0654(15) Uani 1 1 d . . .
H28A H 0.3807 0.1118 0.2665 0.098 Uiso 1 1 calc R . .
H28B H 0.4457 0.2176 0.3675 0.098 Uiso 1 1 calc R . .
H28C H 0.3074 0.2241 0.3093 0.098 Uiso 1 1 calc R . .
C29 C 0.3542(4) 0.0322(5) 0.6361(3) 0.0575(12) Uani 1 1 d . . .
H29A H 0.4495 0.0480 0.6420 0.086 Uiso 1 1 calc R . .
H29B H 0.3245 -0.0476 0.6519 0.086 Uiso 1 1 calc R . .
H29C H 0.3291 0.1026 0.6818 0.086 Uiso 1 1 calc R . .
C30 C -0.0148(4) -0.1618(4) 0.3494(3) 0.0459(9) Uani 1 1 d . . .
H30A H -0.0734 -0.1211 0.3138 0.069 Uiso 1 1 calc R . .
H30B H -0.0547 -0.1852 0.4021 0.069 Uiso 1 1 calc R . .
H30C H 0.0002 -0.2385 0.3040 0.069 Uiso 1 1 calc R . .
C31 C -0.1707(3) -0.3039(3) -0.0664(3) 0.0365(8) Uani 1 1 d . . .
H31A H -0.0955 -0.3160 -0.0239 0.055 Uiso 1 1 calc R . .
H31B H -0.1533 -0.3171 -0.1334 0.055 Uiso 1 1 calc R . .
H31C H -0.2485 -0.3654 -0.0663 0.055 Uiso 1 1 calc R . .
C32 C -0.4095(3) -0.2138(3) 0.0852(2) 0.0337(7) Uani 1 1 d . . .
H32A H -0.4554 -0.1653 0.0481 0.050 Uiso 1 1 calc R . .
H32B H -0.4443 -0.2119 0.1456 0.050 Uiso 1 1 calc R . .
H32C H -0.4221 -0.3023 0.0453 0.050 Uiso 1 1 calc R . .
C33A C 0.2219(10) -0.3971(9) 0.4218(7) 0.099(5) Uiso 0.492(8) 1 d PG A 1
H33A H 0.2242 -0.3472 0.3766 0.118 Uiso 0.492(8) 1 calc PR A 1
C34A C 0.3374(8) -0.4192(9) 0.4676(7) 0.091(4) Uiso 0.492(8) 1 d PG A 1
H34A H 0.4187 -0.3844 0.4537 0.109 Uiso 0.492(8) 1 calc PR A 1
C35A C 0.3340(8) -0.4923(10) 0.5336(7) 0.131(7) Uiso 0.492(8) 1 d PG A 1
H35A H 0.4130 -0.5074 0.5649 0.157 Uiso 0.492(8) 1 calc PR A 1
C36A C 0.2151(10) -0.5433(9) 0.5540(7) 0.110(5) Uiso 0.492(8) 1 d PG A 1
H36A H 0.2129 -0.5932 0.5992 0.132 Uiso 0.492(8) 1 calc PR A 1
C37A C 0.0996(8) -0.5212(9) 0.5082(7) 0.089(4) Uiso 0.492(8) 1 d PG A 1
H37A H 0.0183 -0.5561 0.5221 0.107 Uiso 0.492(8) 1 calc PR A 1
C38A C 0.1030(8) -0.4481(10) 0.4422(7) 0.113(5) Uiso 0.492(8) 1 d PG A 1
H38A H 0.0240 -0.4330 0.4109 0.135 Uiso 0.492(8) 1 calc PR A 1
C39 C 1.2882(13) -0.3313(8) 0.4928(12) 0.041(4) Uiso 0.239(11) 1 d PG B 2
H39 H 1.3117 -0.2411 0.5099 0.049 Uiso 0.239(11) 1 calc PR B 2
C40 C 1.3118(13) -0.3952(14) 0.5636(7) 0.050(5) Uiso 0.239(11) 1 d PG B 2
H40 H 1.3514 -0.3485 0.6290 0.060 Uiso 0.239(11) 1 calc PR B 2
C41 C 1.2776(16) -0.5273(14) 0.5386(9) 0.071(7) Uiso 0.239(11) 1 d PG B 2
H41 H 1.2937 -0.5709 0.5870 0.085 Uiso 0.239(11) 1 calc PR B 2
C42 C 1.2197(16) -0.5956(8) 0.4429(11) 0.066(6) Uiso 0.239(11) 1 d PG B 2
H42 H 1.1963 -0.6858 0.4259 0.079 Uiso 0.239(11) 1 calc PR B 2
C43 C 1.1961(14) -0.5317(13) 0.3722(7) 0.048(5) Uiso 0.239(11) 1 d PG B 2
H43 H 1.1565 -0.5784 0.3067 0.057 Uiso 0.239(11) 1 calc PR B 2
C44 C 1.2304(14) -0.3996(13) 0.3971(10) 0.071(8) Uiso 0.239(11) 1 d PG B 2
H44 H 1.2142 -0.3560 0.3487 0.086 Uiso 0.239(11) 1 calc PR B 2
C45 C 0.2535(16) -0.5652(10) 1.4755(10) 0.086(7) Uiso 0.282(11) 1 d PG C 3
H45 H 0.2514 -0.6453 1.4889 0.104 Uiso 0.282(11) 1 calc PR C 3
C46 C 0.2882(13) -0.4535(15) 1.5520(7) 0.051(4) Uiso 0.282(11) 1 d PG C 3
H46 H 0.3097 -0.4572 1.6177 0.061 Uiso 0.282(11) 1 calc PR C 3
C47 C 0.2912(13) -0.3364(11) 1.5323(9) 0.062(5) Uiso 0.282(11) 1 d PG C 3
H47 H 0.3149 -0.2600 1.5845 0.075 Uiso 0.282(11) 1 calc PR C 3
C48 C 0.2597(14) -0.3309(10) 1.4362(11) 0.069(6) Uiso 0.282(11) 1 d PG C 3
H48 H 0.2618 -0.2509 1.4227 0.083 Uiso 0.282(11) 1 calc PR C 3
C49 C 0.2250(14) -0.4427(14) 1.3597(7) 0.071(6) Uiso 0.282(11) 1 d PG C 3
H49 H 0.2035 -0.4390 1.2940 0.085 Uiso 0.282(11) 1 calc PR C 3
C50 C 0.2220(15) -0.5598(10) 1.3794(8) 0.067(6) Uiso 0.282(11) 1 d PG C 3
H50 H 0.1983 -0.6362 1.3271 0.081 Uiso 0.282(11) 1 calc PR C 3
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'
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'
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
N11 Ru1 N11 180.00(15) 2 .
N11 Ru1 N12 90.07(8) 2 2
N11 Ru1 N12 89.93(8) . 2
N11 Ru1 N12 89.93(8) 2 .
N11 Ru1 N12 90.07(8) . .
N12 Ru1 N12 180.00(12) 2 .
N11 Ru1 S1 94.90(6) 2 .
N11 Ru1 S1 85.10(6) . .
N12 Ru1 S1 88.27(6) 2 .
N12 Ru1 S1 91.73(6) . .
N11 Ru1 S1 85.10(6) 2 2
N11 Ru1 S1 94.90(6) . 2
N12 Ru1 S1 91.73(6) 2 2
N12 Ru1 S1 88.27(6) . 2
S1 Ru1 S1 180.00(4) . 2
C31 S1 S2 101.63(12) . .
C31 S1 Ru1 108.57(11) . .
S2 S1 Ru1 107.76(3) . .
C32 S2 S1 100.45(11) . .
C4 N11 C1 107.2(2) . .
C4 N11 Ru1 126.38(16) . .
C1 N11 Ru1 126.21(18) . .
C9 N12 C6 107.7(2) . .
C9 N12 Ru1 126.12(17) . .
C6 N12 Ru1 126.12(16) . .
N11 C1 C10 126.2(2) . 2
N11 C1 C2 108.8(2) . .
C10 C1 C2 124.8(2) 2 .
C3 C2 C1 107.5(2) . .
C3 C2 H2 126.3 . .
C1 C2 H2 126.3 . .
C2 C3 C4 106.9(2) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
N11 C4 C5 125.9(2) . .
N11 C4 C3 109.5(2) . .
C5 C4 C3 124.6(2) . .
C6 C5 C4 125.1(2) . .
C6 C5 C13 117.0(2) . .
C4 C5 C13 117.8(2) . .
N12 C6 C5 126.2(2) . .
N12 C6 C7 109.0(2) . .
C5 C6 C7 124.7(2) . .
C8 C7 C6 107.1(2) . .
C8 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
C7 C8 C9 107.5(2) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N12 C9 C10 126.4(2) . .
N12 C9 C8 108.7(2) . .
C10 C9 C8 124.9(2) . .
C1 C10 C9 125.0(2) 2 .
C1 C10 C22 118.0(2) 2 .
C9 C10 C22 117.0(2) . .
C18 C13 C14 119.7(3) . .
C18 C13 C5 118.8(2) . .
C14 C13 C5 121.5(2) . .
C15 C14 C13 119.1(3) . .
C15 C14 C19 120.3(3) . .
C13 C14 C19 120.5(3) . .
C14 C15 C16 122.0(3) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C17 C16 C15 117.6(3) . .
C17 C16 C20 120.6(3) . .
C15 C16 C20 121.7(3) . .
C18 C17 C16 122.4(3) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C17 C18 C13 119.2(3) . .
C17 C18 C21 120.0(3) . .
C13 C18 C21 120.8(3) . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 119.9(2) . .
C27 C22 C10 121.3(2) . .
C23 C22 C10 118.8(2) . .
C24 C23 C22 119.7(3) . .
C24 C23 C28 119.5(3) . .
C22 C23 C28 120.8(3) . .
C25 C24 C23 121.6(3) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 117.9(3) . .
C24 C25 C29 121.1(3) . .
C26 C25 C29 120.9(3) . .
C25 C26 C27 122.4(3) . .
C25 C26 H26 118.8 . .
C27 C26 H26 118.8 . .
C22 C27 C26 118.5(3) . .
C22 C27 C30 121.8(3) . .
C26 C27 C30 119.7(3) . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
S1 C31 H31A 109.5 . .
S1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
S1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
S2 C32 H32A 109.5 . .
S2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
S2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34A C33A C38A 120.0 . .
C34A C33A H33A 120.0 . .
C38A C33A H33A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A H34A 120.0 . .
C33A C34A H34A 120.0 . .
C34A C35A C36A 120.0 . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C37A C36A C35A 120.0 . .
C37A C36A H36A 120.0 . .
C35A C36A H36A 120.0 . .
C36A C37A C38A 120.0 . .
C36A C37A H37A 120.0 . .
C38A C37A H37A 120.0 . .
C37A C38A C33A 120.0 . .
C37A C38A H38A 120.0 . .
C33A C38A H38A 120.0 . .
C40 C39 C44 120.0 . .
C40 C39 H39 120.0 . .
C44 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
C46 C45 C50 120.0 . .
C46 C45 H45 120.0 . .
C50 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C49 C50 C45 120.0 . .
C49 C50 H50 120.0 . .
C45 C50 H50 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N11 2.050(2) 2
Ru1 N11 2.050(2) .
Ru1 N12 2.052(2) 2
Ru1 N12 2.052(2) .
Ru1 S1 2.3504(7) .
Ru1 S1 2.3504(7) 2
S1 C31 1.805(3) .
S1 S2 2.0627(9) .
S2 C32 1.804(3) .
N11 C4 1.370(3) .
N11 C1 1.375(3) .
N12 C9 1.371(3) .
N12 C6 1.371(3) .
C1 C10 1.394(4) 2
C1 C2 1.449(4) .
C2 C3 1.353(4) .
C2 H2 0.9500 .
C3 C4 1.445(3) .
C3 H3 0.9500 .
C4 C5 1.406(4) .
C5 C6 1.400(4) .
C5 C13 1.498(4) .
C6 C7 1.445(3) .
C7 C8 1.355(4) .
C7 H7 0.9500 .
C8 C9 1.448(4) .
C8 H8 0.9500 .
C9 C10 1.397(4) .
C10 C1 1.394(4) 2
C10 C22 1.508(3) .
C13 C18 1.404(4) .
C13 C14 1.405(4) .
C14 C15 1.390(4) .
C14 C19 1.509(4) .
C15 C16 1.393(5) .
C15 H15 0.9500 .
C16 C17 1.390(4) .
C16 C20 1.510(4) .
C17 C18 1.383(4) .
C17 H17 0.9500 .
C18 C21 1.506(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.393(4) .
C22 C23 1.394(4) .
C23 C24 1.391(4) .
C23 C28 1.512(5) .
C24 C25 1.378(5) .
C24 H24 0.9500 .
C25 C26 1.381(5) .
C25 C29 1.513(4) .
C26 C27 1.399(4) .
C26 H26 0.9500 .
C27 C30 1.505(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33A C34A 1.3900 .
C33A C38A 1.3900 .
C33A H33A 0.9500 .
C34A C35A 1.3900 .
C34A H34A 0.9500 .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A C37A 1.3900 .
C36A H36A 0.9500 .
C37A C38A 1.3900 .
C37A H37A 0.9500 .
C38A H38A 0.9500 .
C39 C40 1.3900 .
C39 C44 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 C50 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 H49 0.9500 .
C50 H50 0.9500 .
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_4
N11 Ru1 S1 C31 -42.18(14) 2 .
N11 Ru1 S1 C31 137.82(14) . .
N12 Ru1 S1 C31 47.74(14) 2 .
N12 Ru1 S1 C31 -132.26(14) . .
S1 Ru1 S1 C31 24(100) 2 .
N11 Ru1 S1 S2 67.14(7) 2 .
N11 Ru1 S1 S2 -112.86(7) . .
N12 Ru1 S1 S2 157.07(7) 2 .
N12 Ru1 S1 S2 -22.93(7) . .
S1 Ru1 S1 S2 133(100) 2 .
C31 S1 S2 C32 -84.06(17) . .
Ru1 S1 S2 C32 161.90(12) . .
N11 Ru1 N11 C4 -5(100) 2 .
N12 Ru1 N11 C4 176.2(2) 2 .
N12 Ru1 N11 C4 -3.8(2) . .
S1 Ru1 N11 C4 87.9(2) . .
S1 Ru1 N11 C4 -92.1(2) 2 .
N11 Ru1 N11 C1 -179(100) 2 .
N12 Ru1 N11 C1 2.4(2) 2 .
N12 Ru1 N11 C1 -177.6(2) . .
S1 Ru1 N11 C1 -85.9(2) . .
S1 Ru1 N11 C1 94.1(2) 2 .
N11 Ru1 N12 C9 2.1(2) 2 .
N11 Ru1 N12 C9 -177.9(2) . .
N12 Ru1 N12 C9 -108(89) 2 .
S1 Ru1 N12 C9 97.0(2) . .
S1 Ru1 N12 C9 -83.0(2) 2 .
N11 Ru1 N12 C6 -176.1(2) 2 .
N11 Ru1 N12 C6 3.9(2) . .
N12 Ru1 N12 C6 74(89) 2 .
S1 Ru1 N12 C6 -81.2(2) . .
S1 Ru1 N12 C6 98.8(2) 2 .
C4 N11 C1 C10 -175.5(3) . 2
Ru1 N11 C1 C10 -0.7(4) . 2
C4 N11 C1 C2 1.6(3) . .
Ru1 N11 C1 C2 176.35(18) . .
N11 C1 C2 C3 -0.9(3) . .
C10 C1 C2 C3 176.2(3) 2 .
C1 C2 C3 C4 -0.1(3) . .
C1 N11 C4 C5 176.2(3) . .
Ru1 N11 C4 C5 1.4(4) . .
C1 N11 C4 C3 -1.6(3) . .
Ru1 N11 C4 C3 -176.39(17) . .
C2 C3 C4 N11 1.0(3) . .
C2 C3 C4 C5 -176.8(3) . .
N11 C4 C5 C6 2.6(4) . .
C3 C4 C5 C6 -179.9(3) . .
N11 C4 C5 C13 -174.0(2) . .
C3 C4 C5 C13 3.6(4) . .
C9 N12 C6 C5 179.8(3) . .
Ru1 N12 C6 C5 -1.7(4) . .
C9 N12 C6 C7 0.0(3) . .
Ru1 N12 C6 C7 178.44(18) . .
C4 C5 C6 N12 -2.4(4) . .
C13 C5 C6 N12 174.1(2) . .
C4 C5 C6 C7 177.4(3) . .
C13 C5 C6 C7 -6.0(4) . .
N12 C6 C7 C8 0.8(3) . .
C5 C6 C7 C8 -179.0(3) . .
C6 C7 C8 C9 -1.2(3) . .
C6 N12 C9 C10 178.4(3) . .
Ru1 N12 C9 C10 -0.1(4) . .
C6 N12 C9 C8 -0.7(3) . .
Ru1 N12 C9 C8 -179.20(18) . .
C7 C8 C9 N12 1.3(3) . .
C7 C8 C9 C10 -177.9(3) . .
N12 C9 C10 C1 -2.8(5) . 2
C8 C9 C10 C1 176.2(3) . 2
N12 C9 C10 C22 174.7(2) . .
C8 C9 C10 C22 -6.3(4) . .
C6 C5 C13 C18 -81.1(3) . .
C4 C5 C13 C18 95.7(3) . .
C6 C5 C13 C14 98.3(3) . .
C4 C5 C13 C14 -84.9(3) . .
C18 C13 C14 C15 -0.1(4) . .
C5 C13 C14 C15 -179.5(3) . .
C18 C13 C14 C19 179.1(3) . .
C5 C13 C14 C19 -0.3(4) . .
C13 C14 C15 C16 -0.2(5) . .
C19 C14 C15 C16 -179.4(3) . .
C14 C15 C16 C17 0.2(5) . .
C14 C15 C16 C20 179.5(3) . .
C15 C16 C17 C18 0.2(5) . .
C20 C16 C17 C18 -179.2(3) . .
C16 C17 C18 C13 -0.5(4) . .
C16 C17 C18 C21 178.9(3) . .
C14 C13 C18 C17 0.4(4) . .
C5 C13 C18 C17 179.9(2) . .
C14 C13 C18 C21 -179.0(2) . .
C5 C13 C18 C21 0.5(4) . .
C1 C10 C22 C27 -91.1(3) 2 .
C9 C10 C22 C27 91.2(3) . .
C1 C10 C22 C23 89.2(3) 2 .
C9 C10 C22 C23 -88.5(3) . .
C27 C22 C23 C24 0.4(5) . .
C10 C22 C23 C24 -179.9(3) . .
C27 C22 C23 C28 -179.7(4) . .
C10 C22 C23 C28 -0.1(5) . .
C22 C23 C24 C25 -0.4(5) . .
C28 C23 C24 C25 179.7(4) . .
C23 C24 C25 C26 0.1(5) . .
C23 C24 C25 C29 -179.8(4) . .
C24 C25 C26 C27 0.1(6) . .
C29 C25 C26 C27 180.0(4) . .
C23 C22 C27 C26 -0.1(5) . .
C10 C22 C27 C26 -179.8(3) . .
C23 C22 C27 C30 -179.6(3) . .
C10 C22 C27 C30 0.8(5) . .
C25 C26 C27 C22 -0.1(5) . .
C25 C26 C27 C30 179.3(4) . .
C38A C33A C34A C35A 0.0 . .
C33A C34A C35A C36A 0.0 . .
C34A C35A C36A C37A 0.0 . .
C35A C36A C37A C38A 0.0 . .
C36A C37A C38A C33A 0.0 . .
C34A C33A C38A C37A 0.0 . .
C44 C39 C40 C41 0.0 . .
C39 C40 C41 C42 0.0 . .
C40 C41 C42 C43 0.0 . .
C41 C42 C43 C44 0.0 . .
C42 C43 C44 C39 0.0 . .
C40 C39 C44 C43 0.0 . .
C50 C45 C46 C47 0.0 . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C49 0.0 . .
C47 C48 C49 C50 0.0 . .
C48 C49 C50 C45 0.0 . .
C46 C45 C50 C49 0.0 . .
