#------------------------------------------------------------------------------
#$Date: 2021-11-25 03:16:03 +0100 (jue 25 de nov de 2021) $
#$Revision: 270872 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/39/7243969.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_7243969
loop_
_publ_author_name
'Al-Enezi, Mariam Y.'
'John, Elizabeth'
'Ibrahim, Yehia A.'
'Al-Awadi, Nouria A.'
_publ_section_title
;
 Highly efficient Ru(ii)--alkylidene based Hoveyda--Grubbs catalysts for
 ring-closing metathesis reactions
;
_journal_issue                   60
_journal_name_full               'RSC Advances'
_journal_page_first              37866
_journal_page_last               37876
_journal_paper_doi               10.1039/D1RA07428H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C44 H49 Cl4 N3 O4 Ru S'
_chemical_formula_weight         958.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.038(10)
_cell_length_b                   14.886(12)
_cell_length_c                   24.180(19)
_cell_measurement_reflns_used    355
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      14.83
_cell_volume                     4332(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1712
_diffrn_reflns_av_unetI/netI     0.1758
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24863
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.214
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       Block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3493
_reflns_number_total             7781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra07428h2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243969
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.96508(6) 0.11818(5) 0.35504(3) 0.0464(2) Uani 1 1 d . . . . .
Cl1 Cl 1.0516(2) 0.18389(15) 0.43222(8) 0.0565(6) Uani 1 1 d . . . . .
Cl2 Cl 0.83361(19) 0.05339(15) 0.29467(8) 0.0549(6) Uani 1 1 d . . . . .
Cl3 Cl 0.2695(10) 0.4621(5) 0.4049(2) 0.345(6) Uani 1 1 d . . . . .
Cl4 Cl 0.3197(5) 0.6160(3) 0.3540(3) 0.233(3) Uani 1 1 d . . . . .
S1 S 0.5477(2) -0.08197(18) 0.30555(9) 0.0607(7) Uani 1 1 d . . . . .
O1 O 0.9380(5) -0.0026(4) 0.4115(2) 0.0483(14) Uani 1 1 d . . . . .
O2 O 0.7021(5) 0.0437(4) 0.4181(2) 0.0559(16) Uani 1 1 d . . . . .
O3 O 0.4309(5) -0.0946(5) 0.3045(3) 0.077(2) Uani 1 1 d . . . . .
O4 O 0.6065(5) -0.0862(4) 0.2548(2) 0.0685(19) Uani 1 1 d . . . . .
N1 N 1.0523(6) 0.2418(5) 0.2654(3) 0.057(2) Uani 1 1 d . . . . .
N2 N 0.9263(6) 0.2992(5) 0.3164(3) 0.055(2) Uani 1 1 d . . . . .
N3 N 0.5721(6) 0.0169(5) 0.3302(3) 0.0522(19) Uani 1 1 d . . . . .
H3 H 0.615964 0.053274 0.312088 0.063 Uiso 1 1 calc R U . . .
C1 C 0.9858(8) 0.2245(6) 0.3090(3) 0.049(2) Uani 1 1 d . . . . .
C2 C 1.0400(9) 0.3340(6) 0.2445(4) 0.071(3) Uani 1 1 d . . . . .
H2A H 1.020389 0.334001 0.204482 0.085 Uiso 1 1 calc R U . . .
H2B H 1.109474 0.368510 0.250496 0.085 Uiso 1 1 calc R U . . .
C3 C 0.9466(9) 0.3733(7) 0.2777(4) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.970263 0.428677 0.297416 0.089 Uiso 1 1 calc R U . . .
H3B H 0.880237 0.386344 0.254154 0.089 Uiso 1 1 calc R U . . .
C4 C 1.1374(8) 0.1851(6) 0.2439(3) 0.053(2) Uani 1 1 d . . . . .
C5 C 1.1092(8) 0.1303(6) 0.1997(3) 0.051(2) Uani 1 1 d . . . . .
C6 C 1.1918(8) 0.0756(6) 0.1783(4) 0.058(3) Uani 1 1 d . . . . .
H6 H 1.173880 0.035826 0.148650 0.070 Uiso 1 1 calc R U . . .
C7 C 1.2968(8) 0.0781(6) 0.1990(4) 0.058(2) Uani 1 1 d . . . . .
C8 C 1.3244(8) 0.1365(6) 0.2426(4) 0.061(3) Uani 1 1 d . . . . .
H8 H 1.398724 0.138584 0.256665 0.073 Uiso 1 1 calc R U . . .
C9 C 1.2455(8) 0.1907(6) 0.2652(3) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.9943(8) 0.1265(6) 0.1760(4) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.993480 0.090046 0.142272 0.076 Uiso 1 1 calc R U . . .
H10B H 0.968845 0.187465 0.167141 0.076 Uiso 1 1 calc R U . . .
H10C H 0.944888 0.099544 0.203029 0.076 Uiso 1 1 calc R U . . .
C11 C 1.3877(11) 0.0180(9) 0.1747(5) 0.122(4) Uani 1 1 d . . . . .
H11A H 1.458455 0.050529 0.175178 0.147 Uiso 1 1 calc R U . . .
H11B H 1.366955 0.001902 0.136548 0.147 Uiso 1 1 calc R U . . .
H11C H 1.395424 -0.036752 0.196994 0.147 Uiso 1 1 calc R U . . .
C12 C 1.2727(9) 0.2518(7) 0.3134(4) 0.071(3) Uani 1 1 d . . . . .
H12A H 1.254497 0.313954 0.303338 0.085 Uiso 1 1 calc R U . . .
H12B H 1.352084 0.247365 0.322946 0.085 Uiso 1 1 calc R U . . .
H12C H 1.229160 0.233836 0.345331 0.085 Uiso 1 1 calc R U . . .
C13 C 0.8373(10) 0.3094(6) 0.3558(4) 0.067(2) Uani 1 1 d . U . . .
C14 C 0.7322(10) 0.2822(7) 0.3435(5) 0.076(2) Uani 1 1 d . U . . .
C15 C 0.6521(11) 0.2936(8) 0.3846(5) 0.096(3) Uani 1 1 d . U . . .
H15 H 0.578298 0.272811 0.378377 0.115 Uiso 1 1 calc R U . . .
C16 C 0.6813(13) 0.3356(8) 0.4345(6) 0.100(3) Uani 1 1 d . U . . .
C17 C 0.7823(12) 0.3625(8) 0.4438(5) 0.095(3) Uani 1 1 d . U . . .
H17 H 0.799943 0.389966 0.478389 0.114 Uiso 1 1 calc R U . . .
C18 C 0.8648(11) 0.3534(7) 0.4063(4) 0.078(2) Uani 1 1 d . U . . .
C19 C 0.7040(10) 0.2498(7) 0.2860(5) 0.105(4) Uani 1 1 d . . . . .
H19A H 0.640347 0.208827 0.287126 0.125 Uiso 1 1 calc R U . . .
H19B H 0.768010 0.218181 0.271022 0.125 Uiso 1 1 calc R U . . .
H19C H 0.685147 0.301326 0.262348 0.125 Uiso 1 1 calc R U . . .
C20 C 0.5886(11) 0.3467(8) 0.4761(5) 0.122(4) Uani 1 1 d . . . . .
H20A H 0.595787 0.405373 0.494304 0.147 Uiso 1 1 calc R U . . .
H20B H 0.594315 0.299042 0.504008 0.147 Uiso 1 1 calc R U . . .
H20C H 0.516266 0.342930 0.456815 0.147 Uiso 1 1 calc R U . . .
C21 C 0.9757(13) 0.3941(7) 0.4197(5) 0.112(5) Uani 1 1 d . . . . .
H21A H 0.994375 0.384467 0.458927 0.134 Uiso 1 1 calc R U . . .
H21B H 0.973207 0.458719 0.411991 0.134 Uiso 1 1 calc R U . . .
H21C H 1.032304 0.365855 0.396982 0.134 Uiso 1 1 calc R U . . .
C22 C 1.0822(7) 0.0481(6) 0.3354(3) 0.046(2) Uani 1 1 d . . . . .
H22 H 1.130551 0.066142 0.306966 0.055 Uiso 1 1 calc R U . . .
C23 C 1.0987(7) -0.0359(6) 0.3646(3) 0.046(2) Uani 1 1 d . . . . .
C24 C 1.1886(7) -0.0914(6) 0.3559(3) 0.051(2) Uani 1 1 d . . . . .
H24 H 1.241266 -0.074584 0.329135 0.061 Uiso 1 1 calc R U . . .
C25 C 1.2044(8) -0.1698(6) 0.3844(4) 0.061(3) Uani 1 1 d . . . . .
H25 H 1.266351 -0.207234 0.377358 0.073 Uiso 1 1 calc R U . . .
C26 C 1.1295(8) -0.1932(6) 0.4232(4) 0.058(2) Uani 1 1 d . . . . .
H26 H 1.139998 -0.247813 0.442961 0.070 Uiso 1 1 calc R U . . .
C27 C 1.0382(8) -0.1397(6) 0.4350(3) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.988219 -0.156598 0.462981 0.059 Uiso 1 1 calc R U . . .
C28 C 1.0218(7) -0.0609(6) 0.4049(3) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.8653(7) -0.0167(6) 0.4581(3) 0.051(2) Uani 1 1 d . . . . .
H29A H 0.910666 -0.018400 0.492786 0.061 Uiso 1 1 calc R U . . .
H29B H 0.827481 -0.075391 0.453863 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7815(7) 0.0547(7) 0.4620(3) 0.055(2) Uani 1 1 d . . . . .
H30A H 0.744376 0.050966 0.498048 0.066 Uiso 1 1 calc R U . . .
H30B H 0.817481 0.114276 0.459351 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5923(7) 0.0650(6) 0.4254(3) 0.050(2) Uani 1 1 d . . . . .
C32 C 0.5505(8) 0.1020(6) 0.4734(4) 0.059(3) Uani 1 1 d . . . . .
H32 H 0.597729 0.116584 0.504160 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4352(9) 0.1170(6) 0.4746(4) 0.065(3) Uani 1 1 d . . . . .
H33 H 0.403975 0.140724 0.507254 0.078 Uiso 1 1 calc R U . . .
C34 C 0.3678(9) 0.0987(6) 0.4307(4) 0.064(3) Uani 1 1 d . . . . .
H34 H 0.290012 0.108655 0.432756 0.077 Uiso 1 1 calc R U . . .
C35 C 0.4125(8) 0.0655(6) 0.3830(4) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.365820 0.054751 0.351412 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5249(7) 0.0476(6) 0.3807(4) 0.051(2) Uani 1 1 d . . . . .
C37 C 0.6083(9) -0.1608(6) 0.3516(4) 0.058(3) Uani 1 1 d . . . . .
C38 C 0.5430(10) -0.2210(8) 0.3784(4) 0.077(3) Uani 1 1 d . . . . .
H38 H 0.464552 -0.220091 0.372974 0.093 Uiso 1 1 calc R U . . .
C39 C 0.5909(13) -0.2816(8) 0.4125(5) 0.088(4) Uani 1 1 d . . . . .
H39 H 0.544744 -0.323059 0.431078 0.106 Uiso 1 1 calc R U . . .
C40 C 0.7041(12) -0.2862(7) 0.4217(4) 0.075(3) Uani 1 1 d . . . . .
C41 C 0.7673(9) -0.2266(7) 0.3922(4) 0.071(3) Uani 1 1 d . . . . .
H41 H 0.845935 -0.228617 0.396143 0.085 Uiso 1 1 calc R U . . .
C42 C 0.7193(9) -0.1643(6) 0.3571(4) 0.060(3) Uani 1 1 d . . . . .
H42 H 0.764437 -0.124108 0.336969 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7569(13) -0.3536(8) 0.4604(4) 0.110(5) Uani 1 1 d . . . . .
H43A H 0.763401 -0.327741 0.497637 0.165 Uiso 1 1 calc R U . . .
H43B H 0.830920 -0.369187 0.447441 0.165 Uiso 1 1 calc R U . . .
H43C H 0.710723 -0.407764 0.461438 0.165 Uiso 1 1 calc R U . . .
C44 C 0.2957(11) 0.5068(8) 0.3489(5) 0.098(4) Uani 1 1 d . . . . .
H44A H 0.232288 0.496962 0.322822 0.117 Uiso 1 1 calc R U . . .
H44B H 0.361654 0.477293 0.333353 0.117 Uiso 1 1 calc R U . . .
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'
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
C22 Ru1 C1 101.8(4) . . ?
C22 Ru1 O1 80.1(3) . . ?
C1 Ru1 O1 177.7(3) . . ?
C22 Ru1 Cl1 96.6(3) . . ?
C1 Ru1 Cl1 93.2(2) . . ?
O1 Ru1 Cl1 85.37(16) . . ?
C22 Ru1 Cl2 96.7(3) . . ?
C1 Ru1 Cl2 94.1(3) . . ?
O1 Ru1 Cl2 86.80(16) . . ?
Cl1 Ru1 Cl2 163.13(8) . . ?
O3 S1 O4 119.3(4) . . ?
O3 S1 N3 107.4(4) . . ?
O4 S1 N3 105.5(4) . . ?
O3 S1 C37 108.5(5) . . ?
O4 S1 C37 107.9(4) . . ?
N3 S1 C37 107.7(4) . . ?
C28 O1 C29 117.7(6) . . ?
C28 O1 Ru1 108.6(4) . . ?
C29 O1 Ru1 132.2(5) . . ?
C31 O2 C30 120.6(6) . . ?
C1 N1 C4 127.4(7) . . ?
C1 N1 C2 112.7(7) . . ?
C4 N1 C2 119.5(6) . . ?
C1 N2 C13 125.3(7) . . ?
C1 N2 C3 116.1(7) . . ?
C13 N2 C3 118.3(7) . . ?
C36 N3 S1 122.2(6) . . ?
C36 N3 H3 118.9 . . ?
S1 N3 H3 118.9 . . ?
N2 C1 N1 105.9(7) . . ?
N2 C1 Ru1 121.4(6) . . ?
N1 C1 Ru1 132.7(7) . . ?
N1 C2 C3 104.4(7) . . ?
N1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
N1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
N2 C3 C2 100.6(7) . . ?
N2 C3 H3A 111.6 . . ?
C2 C3 H3A 111.6 . . ?
N2 C3 H3B 111.6 . . ?
C2 C3 H3B 111.6 . . ?
H3A C3 H3B 109.4 . . ?
C5 C4 C9 122.3(8) . . ?
C5 C4 N1 117.6(9) . . ?
C9 C4 N1 120.0(8) . . ?
C4 C5 C6 117.9(9) . . ?
C4 C5 C10 122.0(8) . . ?
C6 C5 C10 120.0(9) . . ?
C7 C6 C5 121.0(9) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.0(9) . . ?
C6 C7 C11 120.7(10) . . ?
C8 C7 C11 119.3(11) . . ?
C9 C8 C7 120.8(10) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 117.9(8) . . ?
C8 C9 C12 121.6(10) . . ?
C4 C9 C12 120.5(9) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.7(10) . . ?
C14 C13 N2 121.5(10) . . ?
C18 C13 N2 116.8(10) . . ?
C13 C14 C15 117.3(11) . . ?
C13 C14 C19 119.2(10) . . ?
C15 C14 C19 123.2(12) . . ?
C16 C15 C14 120.0(13) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.4(12) . . ?
C17 C16 C20 123.2(14) . . ?
C15 C16 C20 116.4(14) . . ?
C16 C17 C18 123.2(14) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C13 117.3(12) . . ?
C17 C18 C21 118.3(12) . . ?
C13 C18 C21 124.3(10) . . ?
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 . . ?
C23 C22 Ru1 117.7(6) . . ?
C23 C22 H22 121.2 . . ?
Ru1 C22 H22 121.2 . . ?
C24 C23 C28 118.5(8) . . ?
C24 C23 C22 122.8(7) . . ?
C28 C23 C22 118.7(7) . . ?
C25 C24 C23 122.2(8) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 118.7(8) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 122.3(8) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 118.5(8) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
O1 C28 C27 125.5(7) . . ?
O1 C28 C23 114.7(7) . . ?
C27 C28 C23 119.8(8) . . ?
O1 C29 C30 111.8(7) . . ?
O1 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
O1 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
O2 C30 C29 108.6(7) . . ?
O2 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
O2 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C36 C31 O2 114.3(7) . . ?
C36 C31 C32 121.1(8) . . ?
O2 C31 C32 124.5(8) . . ?
C31 C32 C33 117.2(9) . . ?
C31 C32 H32 121.4 . . ?
C33 C32 H32 121.4 . . ?
C34 C33 C32 121.9(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.5(9) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.3(9) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.0(8) . . ?
C31 C36 N3 119.7(8) . . ?
C35 C36 N3 120.2(8) . . ?
C42 C37 C38 120.7(10) . . ?
C42 C37 S1 119.0(8) . . ?
C38 C37 S1 120.2(9) . . ?
C39 C38 C37 119.2(11) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 122.8(11) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 116.1(11) . . ?
C39 C40 C43 122.4(13) . . ?
C41 C40 C43 121.5(13) . . ?
C42 C41 C40 121.7(11) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C37 C42 C41 119.4(10) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl3 C44 Cl4 113.4(8) . . ?
Cl3 C44 H44A 108.9 . . ?
Cl4 C44 H44A 108.9 . . ?
Cl3 C44 H44B 108.9 . . ?
Cl4 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
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 C22 1.825(8) . ?
Ru1 C1 1.955(8) . ?
Ru1 O1 2.285(5) . ?
Ru1 Cl1 2.331(3) . ?
Ru1 Cl2 2.336(3) . ?
Cl3 C44 1.546(12) . ?
Cl4 C44 1.655(12) . ?
S1 O3 1.418(7) . ?
S1 O4 1.433(6) . ?
S1 N3 1.613(7) . ?
S1 C37 1.763(10) . ?
O1 C28 1.343(9) . ?
O1 C29 1.458(8) . ?
O2 C31 1.374(10) . ?
O2 C30 1.422(10) . ?
N1 C1 1.364(9) . ?
N1 C4 1.434(10) . ?
N1 C2 1.469(10) . ?
N2 C1 1.337(10) . ?
N2 C13 1.458(10) . ?
N2 C3 1.471(10) . ?
N3 C36 1.434(10) . ?
N3 H3 0.8800 . ?
C2 C3 1.515(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.380(12) . ?
C4 C9 1.390(13) . ?
C5 C6 1.395(11) . ?
C5 C10 1.485(12) . ?
C6 C7 1.348(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(13) . ?
C7 C11 1.540(13) . ?
C8 C9 1.370(12) . ?
C8 H8 0.9500 . ?
C9 C12 1.509(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.355(15) . ?
C13 C18 1.417(15) . ?
C14 C15 1.411(13) . ?
C14 C19 1.504(15) . ?
C15 C16 1.395(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.295(18) . ?
C16 C20 1.530(14) . ?
C17 C18 1.368(14) . ?
C17 H17 0.9500 . ?
C18 C21 1.495(17) . ?
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 C23 1.448(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(11) . ?
C23 C28 1.410(10) . ?
C24 C25 1.366(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(11) . ?
C27 H27 0.9500 . ?
C29 C30 1.470(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.360(12) . ?
C31 C32 1.391(11) . ?
C32 C33 1.406(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.348(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(12) . ?
C35 H35 0.9500 . ?
C37 C42 1.342(13) . ?
C37 C38 1.366(13) . ?
C38 C39 1.343(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(14) . ?
C40 C43 1.502(14) . ?
C41 C42 1.374(13) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
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
O3 S1 N3 C36 50.3(8) . . . . ?
O4 S1 N3 C36 178.5(7) . . . . ?
C37 S1 N3 C36 -66.5(8) . . . . ?
C13 N2 C1 N1 174.8(8) . . . . ?
C3 N2 C1 N1 0.8(11) . . . . ?
C13 N2 C1 Ru1 -3.7(12) . . . . ?
C3 N2 C1 Ru1 -177.7(7) . . . . ?
C4 N1 C1 N2 175.0(9) . . . . ?
C2 N1 C1 N2 2.7(10) . . . . ?
C4 N1 C1 Ru1 -6.7(14) . . . . ?
C2 N1 C1 Ru1 -178.9(7) . . . . ?
C1 N1 C2 C3 -5.0(11) . . . . ?
C4 N1 C2 C3 -177.9(9) . . . . ?
C1 N2 C3 C2 -3.7(11) . . . . ?
C13 N2 C3 C2 -178.2(8) . . . . ?
N1 C2 C3 N2 4.8(10) . . . . ?
C1 N1 C4 C5 95.5(10) . . . . ?
C2 N1 C4 C5 -92.8(10) . . . . ?
C1 N1 C4 C9 -88.5(11) . . . . ?
C2 N1 C4 C9 83.3(10) . . . . ?
C9 C4 C5 C6 3.6(12) . . . . ?
N1 C4 C5 C6 179.5(7) . . . . ?
C9 C4 C5 C10 -178.2(8) . . . . ?
N1 C4 C5 C10 -2.3(12) . . . . ?
C4 C5 C6 C7 -2.0(12) . . . . ?
C10 C5 C6 C7 179.7(8) . . . . ?
C5 C6 C7 C8 -0.1(13) . . . . ?
C5 C6 C7 C11 -179.5(8) . . . . ?
C6 C7 C8 C9 0.8(13) . . . . ?
C11 C7 C8 C9 -179.8(8) . . . . ?
C7 C8 C9 C4 0.7(12) . . . . ?
C7 C8 C9 C12 177.9(8) . . . . ?
C5 C4 C9 C8 -2.9(12) . . . . ?
N1 C4 C9 C8 -178.7(7) . . . . ?
C5 C4 C9 C12 179.8(8) . . . . ?
N1 C4 C9 C12 4.0(12) . . . . ?
C1 N2 C13 C14 -83.4(12) . . . . ?
C3 N2 C13 C14 90.4(12) . . . . ?
C1 N2 C13 C18 99.9(11) . . . . ?
C3 N2 C13 C18 -86.2(11) . . . . ?
C18 C13 C14 C15 -4.4(15) . . . . ?
N2 C13 C14 C15 179.1(8) . . . . ?
C18 C13 C14 C19 170.0(9) . . . . ?
N2 C13 C14 C19 -6.5(15) . . . . ?
C13 C14 C15 C16 3.1(16) . . . . ?
C19 C14 C15 C16 -171.0(10) . . . . ?
C14 C15 C16 C17 -1.4(19) . . . . ?
C14 C15 C16 C20 178.9(9) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C20 C16 C17 C18 -179.3(10) . . . . ?
C16 C17 C18 C13 -2.2(17) . . . . ?
C16 C17 C18 C21 174.8(12) . . . . ?
C14 C13 C18 C17 3.9(15) . . . . ?
N2 C13 C18 C17 -179.4(8) . . . . ?
C14 C13 C18 C21 -172.8(10) . . . . ?
N2 C13 C18 C21 3.8(15) . . . . ?
C1 Ru1 C22 C23 175.8(7) . . . . ?
O1 Ru1 C22 C23 -3.0(6) . . . . ?
Cl1 Ru1 C22 C23 81.1(7) . . . . ?
Cl2 Ru1 C22 C23 -88.5(6) . . . . ?
Ru1 C22 C23 C24 -175.6(7) . . . . ?
Ru1 C22 C23 C28 2.5(10) . . . . ?
C28 C23 C24 C25 0.7(13) . . . . ?
C22 C23 C24 C25 178.8(9) . . . . ?
C23 C24 C25 C26 -0.8(14) . . . . ?
C24 C25 C26 C27 -0.5(14) . . . . ?
C25 C26 C27 C28 1.7(13) . . . . ?
C29 O1 C28 C27 7.6(12) . . . . ?
Ru1 O1 C28 C27 175.4(7) . . . . ?
C29 O1 C28 C23 -170.5(7) . . . . ?
Ru1 O1 C28 C23 -2.8(8) . . . . ?
C26 C27 C28 O1 -179.9(8) . . . . ?
C26 C27 C28 C23 -1.8(12) . . . . ?
C24 C23 C28 O1 178.9(8) . . . . ?
C22 C23 C28 O1 0.7(11) . . . . ?
C24 C23 C28 C27 0.6(12) . . . . ?
C22 C23 C28 C27 -177.6(8) . . . . ?
C28 O1 C29 C30 176.9(7) . . . . ?
Ru1 O1 C29 C30 12.6(11) . . . . ?
C31 O2 C30 C29 146.0(7) . . . . ?
O1 C29 C30 O2 71.8(9) . . . . ?
C30 O2 C31 C36 -177.3(8) . . . . ?
C30 O2 C31 C32 3.3(13) . . . . ?
C36 C31 C32 C33 2.7(13) . . . . ?
O2 C31 C32 C33 -178.0(8) . . . . ?
C31 C32 C33 C34 -1.7(14) . . . . ?
C32 C33 C34 C35 -0.9(15) . . . . ?
C33 C34 C35 C36 2.6(14) . . . . ?
O2 C31 C36 C35 179.6(8) . . . . ?
C32 C31 C36 C35 -1.0(14) . . . . ?
O2 C31 C36 N3 -4.9(12) . . . . ?
C32 C31 C36 N3 174.5(8) . . . . ?
C34 C35 C36 C31 -1.6(14) . . . . ?
C34 C35 C36 N3 -177.1(8) . . . . ?
S1 N3 C36 C31 114.4(8) . . . . ?
S1 N3 C36 C35 -70.1(10) . . . . ?
O3 S1 C37 C42 176.7(7) . . . . ?
O4 S1 C37 C42 46.2(9) . . . . ?
N3 S1 C37 C42 -67.3(8) . . . . ?
O3 S1 C37 C38 0.9(9) . . . . ?
O4 S1 C37 C38 -129.6(7) . . . . ?
N3 S1 C37 C38 116.9(8) . . . . ?
C42 C37 C38 C39 3.0(15) . . . . ?
S1 C37 C38 C39 178.8(8) . . . . ?
C37 C38 C39 C40 -0.3(17) . . . . ?
C38 C39 C40 C41 -2.3(17) . . . . ?
C38 C39 C40 C43 179.3(10) . . . . ?
C39 C40 C41 C42 2.2(15) . . . . ?
C43 C40 C41 C42 -179.4(9) . . . . ?
C38 C37 C42 C41 -3.1(14) . . . . ?
S1 C37 C42 C41 -178.9(7) . . . . ?
C40 C41 C42 C37 0.4(14) . . . . ?
