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#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/27/7052719.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_7052719
loop_
_publ_author_name
'Duan, Gongping'
'Wong, Wing-Tak'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Synthesis and photochromic studies of η6-mesitylene ruthenium(ii)
 complexes bearing N-heterocyclic carbene ligands with the
 dithienylethene moiety
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2267
_journal_paper_doi               10.1039/c1nj20161a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C31 H37 Cl N3 O Ru S2, P F6, 0.5(H2 O)'
_chemical_formula_sum            'C31 H38 Cl F6 N3 O1.5 P Ru S2'
_chemical_formula_weight         822.25
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.867(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.598(7)
_cell_length_b                   17.640(7)
_cell_length_c                   22.631(8)
_cell_measurement_reflns_used    24147
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.73
_cell_volume                     7238(5)
_computing_cell_refinement       'SAINT v7.34A (Bruker AXS Inc, 2006)'
_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      305(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20165
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0546
_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)+(0.1093P)²+25.3766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                5982
_reflns_number_total             6867
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1nj20161a.txt
_cod_data_source_block           wt2106w-shelxl
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C31 H38 Cl F6 N3 O1.50 P Ru S2'
_cod_database_code               7052719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.260005(17) 0.649425(19) 0.176379(15) 0.03847(15) Uani 1 1 d .
Cl1 Cl 0.16940(7) 0.70831(8) 0.09755(6) 0.0599(3) Uani 1 1 d .
S1 S 0.12738(13) 0.27604(10) -0.00878(9) 0.0934(6) Uani 1 1 d .
S2 S 0.43316(7) 0.40281(8) -0.05134(6) 0.0545(3) Uani 1 1 d .
P1 P 0.5000 0.43304(11) 0.2500 0.0541(4) Uani 1 2 d S
P2 P 0.0000 0.46800(17) 0.2500 0.0885(8) Uani 1 2 d S
F1 F 0.5000 0.5239(5) 0.2500 0.135(3) Uani 1 2 d SU
F2 F 0.4626(3) 0.4367(4) 0.3050(3) 0.1297(17) Uani 1 1 d U
F3 F 0.5000 0.3472(5) 0.2500 0.153(3) Uani 1 2 d SU
F4 F 0.41996(18) 0.4351(2) 0.20608(16) 0.0792(10) Uani 1 1 d .
F5 F 0.0000 0.5570(5) 0.2500 0.197(5) Uani 1 2 d S
F6 F 0.0716(4) 0.4730(5) 0.3010(4) 0.203(4) Uani 1 1 d .
F7 F 0.0000 0.3786(8) 0.2500 0.199(5) Uani 1 2 d SU
F8 F 0.0450(5) 0.4742(5) 0.2013(4) 0.191(3) Uani 1 1 d U
O1 O 0.42898(18) 0.70647(18) 0.08851(15) 0.0489(7) Uani 1 1 d .
O2 O 0.2250(6) 0.8365(6) 0.0063(5) 0.095(3) Uani 0.50 1 d P
H2A H 0.2603 0.8231 -0.0132 0.114 Uiso 0.50 1 d P
H2B H 0.2169 0.7949 0.0327 0.114 Uiso 0.50 1 d P
N1 N 0.2056(2) 0.5191(2) 0.08463(17) 0.0424(8) Uani 1 1 d .
N2 N 0.32003(18) 0.54318(19) 0.09315(15) 0.0368(7) Uani 1 1 d .
N3 N 0.3373(2) 0.7017(2) 0.13438(17) 0.0417(8) Uani 1 1 d .
C1 C 0.1915(3) 0.6087(4) 0.2383(2) 0.0582(13) Uani 1 1 d .
H1 H 0.1448 0.5870 0.2281 0.070 Uiso 1 1 calc R
C2 C 0.1988(3) 0.6882(4) 0.2467(2) 0.0616(14) Uani 1 1 d .
C3 C 0.2694(3) 0.7203(3) 0.2605(2) 0.0602(13) Uani 1 1 d .
H3 H 0.2745 0.7724 0.2662 0.072 Uiso 1 1 calc R
C4 C 0.3331(3) 0.6745(3) 0.2660(2) 0.0568(12) Uani 1 1 d .
C5 C 0.3252(3) 0.5966(3) 0.2587(2) 0.0548(12) Uani 1 1 d .
H5 H 0.3670 0.5664 0.2628 0.066 Uiso 1 1 calc R
C6 C 0.2543(3) 0.5622(3) 0.2451(2) 0.0542(12) Uani 1 1 d .
C7 C 0.1313(4) 0.7379(5) 0.2380(3) 0.095(2) Uani 1 1 d .
H7A H 0.0902 0.7084 0.2441 0.114 Uiso 1 1 calc R
H7B H 0.1205 0.7583 0.1977 0.114 Uiso 1 1 calc R
H7C H 0.1404 0.7787 0.2668 0.114 Uiso 1 1 calc R
C8 C 0.4085(3) 0.7089(4) 0.2803(3) 0.0821(19) Uani 1 1 d .
H8A H 0.4443 0.6709 0.2772 0.099 Uiso 1 1 calc R
H8B H 0.4187 0.7289 0.3208 0.099 Uiso 1 1 calc R
H8C H 0.4107 0.7491 0.2521 0.099 Uiso 1 1 calc R
C9 C 0.2477(4) 0.4767(3) 0.2384(3) 0.0784(18) Uani 1 1 d .
H9A H 0.1995 0.4639 0.2151 0.094 Uiso 1 1 calc R
H9B H 0.2549 0.4538 0.2778 0.094 Uiso 1 1 calc R
H9C H 0.2843 0.4583 0.2181 0.094 Uiso 1 1 calc R
C10 C 0.2601(2) 0.5651(2) 0.11375(18) 0.0370(8) Uani 1 1 d .
C11 C 0.2309(2) 0.4676(2) 0.04692(19) 0.0417(9) Uani 1 1 d .
C12 C 0.3035(2) 0.4832(2) 0.05166(19) 0.0397(9) Uani 1 1 d .
C13 C 0.1286(3) 0.5201(3) 0.0908(3) 0.0574(12) Uani 1 1 d .
H13A H 0.1187 0.4749 0.1113 0.069 Uiso 1 1 calc R
H13B H 0.0963 0.5222 0.0513 0.069 Uiso 1 1 calc R
H13C H 0.1206 0.5638 0.1138 0.069 Uiso 1 1 calc R
C14 C 0.0376(5) 0.3305(5) -0.1153(4) 0.107(3) Uani 1 1 d .
H14A H -0.0039 0.3069 -0.1041 0.129 Uiso 1 1 calc R
H14B H 0.0570 0.2973 -0.1416 0.129 Uiso 1 1 calc R
H14C H 0.0223 0.3772 -0.1361 0.129 Uiso 1 1 calc R
C15 C 0.0960(4) 0.3464(4) -0.0597(3) 0.0711(17) Uani 1 1 d .
C16 C 0.1321(3) 0.4130(3) -0.0409(2) 0.0598(13) Uani 1 1 d .
H16 H 0.1231 0.4580 -0.0626 0.072 Uiso 1 1 calc R
C17 C 0.1850(3) 0.4061(3) 0.0155(2) 0.0479(10) Uani 1 1 d .
C18 C 0.1890(4) 0.3349(3) 0.0383(3) 0.0650(14) Uani 1 1 d .
C19 C 0.2378(6) 0.3059(5) 0.0952(4) 0.114(3) Uani 1 1 d .
H19A H 0.2271 0.2533 0.1003 0.137 Uiso 1 1 calc R
H19B H 0.2292 0.3343 0.1292 0.137 Uiso 1 1 calc R
H19C H 0.2884 0.3112 0.0929 0.137 Uiso 1 1 calc R
C20 C 0.2950(4) 0.4721(4) -0.0879(3) 0.0771(18) Uani 1 1 d .
H20A H 0.3167 0.4948 -0.1184 0.093 Uiso 1 1 calc R
H20B H 0.2654 0.5089 -0.0731 0.093 Uiso 1 1 calc R
H20C H 0.2646 0.4301 -0.1052 0.093 Uiso 1 1 calc R
C21 C 0.3545(3) 0.4447(3) -0.0369(2) 0.0470(10) Uani 1 1 d .
C22 C 0.3597(2) 0.4487(2) 0.0240(2) 0.0403(9) Uani 1 1 d .
C23 C 0.4266(3) 0.4181(2) 0.0583(2) 0.0440(10) Uani 1 1 d .
H23 H 0.4376 0.4160 0.1005 0.053 Uiso 1 1 calc R
C24 C 0.4730(3) 0.3923(2) 0.0246(2) 0.0455(10) Uani 1 1 d .
C25 C 0.5477(3) 0.3575(3) 0.0456(3) 0.0669(15) Uani 1 1 d .
H25A H 0.5590 0.3532 0.0889 0.080 Uiso 1 1 calc R
H25B H 0.5839 0.3890 0.0333 0.080 Uiso 1 1 calc R
H25C H 0.5481 0.3081 0.0279 0.080 Uiso 1 1 calc R
C26 C 0.3918(2) 0.5796(2) 0.1107(2) 0.0416(9) Uani 1 1 d .
H26A H 0.4216 0.5660 0.0822 0.050 Uiso 1 1 calc R
H26B H 0.4169 0.5618 0.1505 0.050 Uiso 1 1 calc R
C27 C 0.3838(2) 0.6634(2) 0.11193(19) 0.0405(9) Uani 1 1 d .
C28 C 0.3519(3) 0.7784(3) 0.1245(3) 0.0542(11) Uani 1 1 d .
C29 C 0.4078(3) 0.7809(3) 0.0963(3) 0.0571(12) Uani 1 1 d .
C30 C 0.4487(5) 0.8416(3) 0.0724(4) 0.087(2) Uani 1 1 d .
H30A H 0.4250 0.8895 0.0749 0.105 Uiso 1 1 calc R
H30B H 0.4491 0.8310 0.0309 0.105 Uiso 1 1 calc R
H30C H 0.4984 0.8436 0.0959 0.105 Uiso 1 1 calc R
C31 C 0.3099(4) 0.8425(3) 0.1440(4) 0.082(2) Uani 1 1 d .
H31A H 0.3337 0.8580 0.1843 0.099 Uiso 1 1 calc R
H31B H 0.2605 0.8263 0.1435 0.099 Uiso 1 1 calc R
H31C H 0.3085 0.8844 0.1167 0.099 Uiso 1 1 calc R
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C10 Ru1 N3 84.27(15) . .
C10 Ru1 C5 101.15(18) . .
N3 Ru1 C5 105.42(17) . .
C10 Ru1 C6 89.32(19) . .
N3 Ru1 C6 140.20(18) . .
C5 Ru1 C6 37.7(2) . .
C10 Ru1 C1 106.85(19) . .
N3 Ru1 C1 167.36(17) . .
C5 Ru1 C1 67.1(2) . .
C6 Ru1 C1 37.1(2) . .
C10 Ru1 C4 132.84(19) . .
N3 Ru1 C4 89.09(18) . .
C5 Ru1 C4 36.7(2) . .
C6 Ru1 C4 67.1(2) . .
C1 Ru1 C4 78.96(19) . .
C10 Ru1 C3 166.73(19) . .
N3 Ru1 C3 101.92(18) . .
C5 Ru1 C3 66.0(2) . .
C6 Ru1 C3 78.4(2) . .
C1 Ru1 C3 66.0(2) . .
C4 Ru1 C3 36.9(2) . .
C10 Ru1 C2 141.50(19) . .
N3 Ru1 C2 133.47(19) . .
C5 Ru1 C2 78.4(2) . .
C6 Ru1 C2 66.7(2) . .
C1 Ru1 C2 37.0(2) . .
C4 Ru1 C2 66.3(2) . .
C3 Ru1 C2 36.2(2) . .
C10 Ru1 Cl1 84.78(12) . .
N3 Ru1 Cl1 84.96(11) . .
C5 Ru1 Cl1 168.41(14) . .
C6 Ru1 Cl1 133.58(15) . .
C1 Ru1 Cl1 101.73(15) . .
C4 Ru1 Cl1 141.11(16) . .
C3 Ru1 Cl1 107.29(16) . .
C2 Ru1 Cl1 90.69(15) . .
C15 S1 C18 93.4(3) . .
C24 S2 C21 92.9(2) . .
F3 P1 F2 92.4(2) . .
F3 P1 F2 92.4(2) . 2_655
F2 P1 F2 175.2(5) . 2_655
F3 P1 F4 91.29(16) . .
F2 P1 F4 88.7(3) . .
F2 P1 F4 91.2(3) 2_655 .
F3 P1 F4 91.29(16) . 2_655
F2 P1 F4 91.2(3) . 2_655
F2 P1 F4 88.7(3) 2_655 2_655
F4 P1 F4 177.4(3) . 2_655
F3 P1 F1 180.000(2) . .
F2 P1 F1 87.6(2) . .
F2 P1 F1 87.6(2) 2_655 .
F4 P1 F1 88.71(16) . .
F4 P1 F1 88.71(16) 2_655 .
F8 P2 F8 171.7(7) 2 .
F8 P2 F6 88.7(5) 2 .
F8 P2 F6 90.9(5) . .
F8 P2 F6 90.9(5) 2 2
F8 P2 F6 88.7(5) . 2
F6 P2 F6 173.5(7) . 2
F8 P2 F5 85.9(4) 2 .
F8 P2 F5 85.9(4) . .
F6 P2 F5 86.8(4) . .
F6 P2 F5 86.8(4) 2 .
F8 P2 F7 94.1(4) 2 .
F8 P2 F7 94.1(4) . .
F6 P2 F7 93.2(4) . .
F6 P2 F7 93.2(4) 2 .
F5 P2 F7 180.000(3) . .
C27 O1 C29 105.5(4) . .
H2A O2 H2B 109.2 . .
C10 N1 C11 111.8(3) . .
C10 N1 C13 126.0(4) . .
C11 N1 C13 122.2(4) . .
C10 N2 C12 111.7(3) . .
C10 N2 C26 123.7(3) . .
C12 N2 C26 124.5(3) . .
C27 N3 C28 105.8(4) . .
C27 N3 Ru1 122.3(3) . .
C28 N3 Ru1 131.9(3) . .
C6 C1 C2 120.6(5) . .
C6 C1 Ru1 71.2(3) . .
C2 C1 Ru1 73.3(3) . .
C6 C1 H1 119.7 . .
C2 C1 H1 119.7 . .
Ru1 C1 H1 128.0 . .
C3 C2 C1 119.2(5) . .
C3 C2 C7 120.3(6) . .
C1 C2 C7 120.4(6) . .
C3 C2 Ru1 71.7(3) . .
C1 C2 Ru1 69.8(3) . .
C7 C2 Ru1 128.3(4) . .
C2 C3 C4 120.8(5) . .
C2 C3 Ru1 72.2(3) . .
C4 C3 Ru1 70.3(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
Ru1 C3 H3 130.7 . .
C5 C4 C3 119.3(5) . .
C5 C4 C8 119.8(5) . .
C3 C4 C8 120.9(6) . .
C5 C4 Ru1 70.6(3) . .
C3 C4 Ru1 72.8(3) . .
C8 C4 Ru1 129.3(4) . .
C4 C5 C6 121.2(5) . .
C4 C5 Ru1 72.8(3) . .
C6 C5 Ru1 71.7(3) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
Ru1 C5 H5 128.4 . .
C1 C6 C5 118.8(5) . .
C1 C6 C9 121.4(5) . .
C5 C6 C9 119.8(5) . .
C1 C6 Ru1 71.7(3) . .
C5 C6 Ru1 70.6(3) . .
C9 C6 Ru1 129.7(4) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 N2 104.3(3) . .
N1 C10 Ru1 131.0(3) . .
N2 C10 Ru1 124.7(3) . .
C12 C11 N1 106.4(4) . .
C12 C11 C17 130.6(4) . .
N1 C11 C17 122.7(4) . .
C11 C12 N2 105.7(4) . .
C11 C12 C22 132.3(4) . .
N2 C12 C22 121.9(4) . .
N1 C13 H13A 109.5 . .
N1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C14 129.4(7) . .
C16 C15 S1 110.0(5) . .
C14 C15 S1 120.6(5) . .
C15 C16 C17 113.3(5) . .
C15 C16 H16 123.4 . .
C17 C16 H16 123.4 . .
C18 C17 C16 112.8(4) . .
C18 C17 C11 121.7(5) . .
C16 C17 C11 125.5(4) . .
C17 C18 C19 128.3(6) . .
C17 C18 S1 110.5(4) . .
C19 C18 S1 121.2(5) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C20 129.7(4) . .
C22 C21 S2 110.0(3) . .
C20 C21 S2 120.3(4) . .
C21 C22 C23 112.9(4) . .
C21 C22 C12 123.9(4) . .
C23 C22 C12 123.2(4) . .
C24 C23 C22 114.3(4) . .
C24 C23 H23 122.9 . .
C22 C23 H23 122.9 . .
C23 C24 C25 128.5(5) . .
C23 C24 S2 109.9(3) . .
C25 C24 S2 121.5(4) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N2 C26 C27 110.8(3) . .
N2 C26 H26A 109.5 . .
C27 C26 H26A 109.5 . .
N2 C26 H26B 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
N3 C27 O1 113.4(4) . .
N3 C27 C26 127.4(4) . .
O1 C27 C26 119.2(4) . .
C29 C28 N3 107.8(4) . .
C29 C28 C31 128.9(5) . .
N3 C28 C31 123.3(5) . .
C28 C29 O1 107.5(4) . .
C28 C29 C30 135.7(5) . .
O1 C29 C30 116.8(5) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C10 2.055(4) .
Ru1 N3 2.105(4) .
Ru1 C5 2.191(5) .
Ru1 C6 2.207(5) .
Ru1 C1 2.212(5) .
Ru1 C4 2.220(5) .
Ru1 C3 2.252(5) .
Ru1 C2 2.258(5) .
Ru1 Cl1 2.4004(14) .
S1 C15 1.706(7) .
S1 C18 1.728(6) .
S2 C24 1.723(5) .
S2 C21 1.733(5) .
P1 F3 1.513(9) .
P1 F2 1.557(6) .
P1 F2 1.557(6) 2_655
P1 F4 1.596(3) .
P1 F4 1.596(3) 2_655
P1 F1 1.603(9) .
P2 F8 1.530(9) 2
P2 F8 1.530(9) .
P2 F6 1.558(7) .
P2 F6 1.558(7) 2
P2 F5 1.570(10) .
P2 F7 1.577(14) .
O1 C27 1.327(5) .
O1 C29 1.394(6) .
O2 H2A 0.9004 .
O2 H2B 0.9799 .
N1 C10 1.349(5) .
N1 C11 1.397(6) .
N1 C13 1.469(6) .
N2 C10 1.357(5) .
N2 C12 1.403(5) .
N2 C26 1.455(5) .
N3 C27 1.288(6) .
N3 C28 1.407(6) .
C1 C6 1.407(8) .
C1 C2 1.418(9) .
C1 H1 0.9300 .
C2 C3 1.400(8) .
C2 C7 1.508(8) .
C3 C4 1.417(8) .
C3 H3 0.9300 .
C4 C5 1.388(8) .
C4 C8 1.495(8) .
C5 C6 1.421(7) .
C5 H5 0.9300 .
C6 C9 1.518(8) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C11 C12 1.359(6) .
C11 C17 1.463(6) .
C12 C22 1.464(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.493(9) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.374(7) .
C16 C17 1.433(7) .
C16 H16 0.9300 .
C17 C18 1.352(7) .
C18 C19 1.492(10) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.492(7) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.363(6) .
C22 C23 1.418(6) .
C23 C24 1.352(6) .
C23 H23 0.9300 .
C24 C25 1.496(7) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.486(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C28 C29 1.336(8) .
C28 C31 1.496(7) .
C29 C30 1.484(7) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A Cl1 0.90 2.60 3.473(12) 162.8 7_565
O2 H2B Cl1 0.98 2.42 3.377(11) 166.1 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139176041
