#------------------------------------------------------------------------------
#$Date: 2023-06-29 13:53:44 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/32/7713275.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_7713275
loop_
_publ_author_name
'Kinugawa, Tsubasa'
'Matsuo, Takashi'
_publ_section_title
;
 Reactivity regulation for olefin metathesis-catalyzing ruthenium
 complexes with sulfur atoms at the terminal of 2-alkoxybenzylidene
 ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01471a
_journal_year                    2023
_chemical_formula_moiety         'C31 H38 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C31 H38 Cl2 N2 O2 Ru'
_chemical_formula_weight         642.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-15 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.277(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2694(2)
_cell_length_b                   10.71431(19)
_cell_length_c                   21.4432(4)
_cell_measurement_reflns_used    40352
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.90
_cell_volume                     2989.77(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.462
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+3.0769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6274
_reflns_number_total             6845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01471a2.cif
_cod_data_source_block           HG_with_O_ether_complex
_cod_database_code               7713275
_shelx_shelxl_version_number     2019/2
_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_max   0.964
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C9(H9A,H9B), C13(H13A,H13B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C16(H16), C25(H25), C5(H5), C4(H4), C1(H1), C27(H27), C6(H6)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C10(H10A,H10B,
 H10C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.48883(2) 0.50701(2) 0.72931(2) 0.02005(6) Uani 1 1 d . . . . .
Cl2 Cl 0.39197(4) 0.42692(5) 0.79968(2) 0.02602(11) Uani 1 1 d . . . . .
Cl1 Cl 0.63208(4) 0.59280(5) 0.69785(3) 0.03190(12) Uani 1 1 d . . . . .
O1 O 0.58645(11) 0.33711(14) 0.75429(7) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.74335(13) 0.39167(16) 0.90852(8) 0.0389(4) Uani 1 1 d . . . . .
N1 N 0.36506(13) 0.71149(15) 0.65067(8) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.42454(13) 0.76071(16) 0.74946(8) 0.0227(3) Uani 1 1 d . . . . .
C11 C 0.41475(14) 0.66585(18) 0.70691(9) 0.0201(4) Uani 1 1 d . . . . .
C14 C 0.32546(17) 0.64032(19) 0.59464(9) 0.0236(4) Uani 1 1 d . . . . .
C12 C 0.33818(17) 0.84434(19) 0.65276(10) 0.0246(4) Uani 1 1 d . . . . .
H12A H 0.262893 0.856739 0.641214 0.030 Uiso 1 1 calc R U . . .
H12B H 0.371815 0.894194 0.623747 0.030 Uiso 1 1 calc R U . . .
C15 C 0.37925(18) 0.6390(2) 0.54449(10) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.48692(15) 0.28723(19) 0.65641(10) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.56462(15) 0.24837(19) 0.70714(10) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.45884(16) 0.2057(2) 0.60479(10) 0.0257(4) Uani 1 1 d . . . . .
H3 H 0.406917 0.229742 0.569765 0.031 Uiso 1 1 calc R U . . .
C19 C 0.23331(17) 0.57489(19) 0.59174(10) 0.0252(4) Uani 1 1 d . . . . .
C18 C 0.19697(19) 0.5039(2) 0.53761(11) 0.0308(5) Uani 1 1 d . . . . .
H18 H 0.134838 0.458314 0.534843 0.037 Uiso 1 1 calc R U . . .
C24 C 0.37967(17) 0.7135(2) 0.85207(10) 0.0267(4) Uani 1 1 d . . . . .
C23 C 0.45465(16) 0.74693(19) 0.81732(10) 0.0244(4) Uani 1 1 d . . . . .
C16 C 0.3393(2) 0.5659(2) 0.49127(10) 0.0334(5) Uani 1 1 d . . . . .
H16 H 0.374754 0.562871 0.456873 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4095(2) 0.6980(2) 0.91749(11) 0.0330(5) Uani 1 1 d . . . . .
H25 H 0.359595 0.674083 0.941464 0.040 Uiso 1 1 calc R U . . .
C5 C 0.58164(17) 0.0549(2) 0.65600(12) 0.0318(5) Uani 1 1 d . . . . .
H5 H 0.613381 -0.024554 0.655790 0.038 Uiso 1 1 calc R U . . .
C9 C 0.66561(17) 0.4201(2) 0.85500(10) 0.0306(5) Uani 1 1 d . . . . .
H9A H 0.683841 0.496270 0.833493 0.037 Uiso 1 1 calc R U . . .
H9B H 0.599133 0.434383 0.868249 0.037 Uiso 1 1 calc R U . . .
C4 C 0.50621(17) 0.0901(2) 0.60436(11) 0.0293(5) Uani 1 1 d . . . . .
H4 H 0.487256 0.035614 0.569077 0.035 Uiso 1 1 calc R U . . .
C1 C 0.44120(15) 0.40885(19) 0.65968(10) 0.0236(4) Uani 1 1 d . . . . .
H1 H 0.387774 0.437305 0.626579 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5104(2) 0.7167(2) 0.94870(11) 0.0376(6) Uani 1 1 d . . . . .
C29 C 0.26918(17) 0.6955(2) 0.82063(11) 0.0303(5) Uani 1 1 d . . . . .
H29A H 0.237561 0.776899 0.808738 0.045 Uiso 1 1 calc R U . . .
H29B H 0.232471 0.653701 0.850205 0.045 Uiso 1 1 calc R U . . .
H29C H 0.265386 0.644072 0.782441 0.045 Uiso 1 1 calc R U . . .
C13 C 0.37926(17) 0.87915(19) 0.72213(10) 0.0253(4) Uani 1 1 d . . . . .
H13A H 0.431856 0.945680 0.725670 0.030 Uiso 1 1 calc R U . . .
H13B H 0.323210 0.907133 0.743254 0.030 Uiso 1 1 calc R U . . .
C27 C 0.5816(2) 0.7561(2) 0.91364(11) 0.0359(5) Uani 1 1 d . . . . .
H27 H 0.650151 0.771839 0.934963 0.043 Uiso 1 1 calc R U . . .
C6 C 0.61143(16) 0.1335(2) 0.70783(11) 0.0292(5) Uani 1 1 d . . . . .
H6 H 0.662867 0.108628 0.742936 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2495(2) 0.4980(2) 0.48738(11) 0.0344(5) Uani 1 1 d . . . . .
C8 C 0.65831(19) 0.3100(2) 0.81125(12) 0.0373(6) Uani 1 1 d . . . . .
H8A H 0.726544 0.292031 0.801170 0.045 Uiso 1 1 calc R U . . .
H8B H 0.635614 0.235535 0.832106 0.045 Uiso 1 1 calc R U . . .
C20 C 0.47755(19) 0.7111(2) 0.54805(11) 0.0358(5) Uani 1 1 d . . . . .
H20A H 0.461537 0.797013 0.533754 0.054 Uiso 1 1 calc R U . . .
H20B H 0.519338 0.671457 0.520658 0.054 Uiso 1 1 calc R U . . .
H20C H 0.515787 0.711858 0.592045 0.054 Uiso 1 1 calc R U . . .
C22 C 0.17760(17) 0.5764(2) 0.64644(10) 0.0297(5) Uani 1 1 d . . . . .
H22A H 0.221350 0.539236 0.683959 0.045 Uiso 1 1 calc R U . . .
H22B H 0.113850 0.528272 0.635119 0.045 Uiso 1 1 calc R U . . .
H22C H 0.161309 0.662750 0.655874 0.045 Uiso 1 1 calc R U . . .
C28 C 0.55582(18) 0.7735(2) 0.84764(11) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.7530(2) 0.4863(3) 0.95589(12) 0.0431(6) Uani 1 1 d . . . . .
H10A H 0.774015 0.564640 0.938629 0.065 Uiso 1 1 calc R U . . .
H10B H 0.804875 0.461214 0.992846 0.065 Uiso 1 1 calc R U . . .
H10C H 0.686781 0.498054 0.968819 0.065 Uiso 1 1 calc R U . . .
C31 C 0.63431(19) 0.8238(3) 0.81211(13) 0.0403(6) Uani 1 1 d . . . . .
H31A H 0.621552 0.789188 0.768973 0.061 Uiso 1 1 calc R U . . .
H31B H 0.703314 0.799914 0.834356 0.061 Uiso 1 1 calc R U . . .
H31C H 0.629169 0.914966 0.809879 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5404(3) 0.6953(3) 1.01999(12) 0.0512(7) Uani 1 1 d . . . . .
H30A H 0.502026 0.752914 1.042126 0.077 Uiso 1 1 calc R U . . .
H30B H 0.614291 0.710162 1.033990 0.077 Uiso 1 1 calc R U . . .
H30C H 0.524383 0.609143 1.029824 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2082(3) 0.4182(3) 0.43023(12) 0.0479(7) Uani 1 1 d . . . . .
H21A H 0.213350 0.330033 0.442528 0.072 Uiso 1 1 calc R U . . .
H21B H 0.248387 0.433182 0.397155 0.072 Uiso 1 1 calc R U . . .
H21C H 0.136112 0.439634 0.413848 0.072 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'
Cl Cl 0.1484 0.1585 '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'
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
Cl1 Ru1 Cl2 156.78(2) . . ?
O1 Ru1 Cl2 84.96(4) . . ?
O1 Ru1 Cl1 85.60(4) . . ?
C11 Ru1 Cl2 99.40(6) . . ?
C11 Ru1 Cl1 89.14(6) . . ?
C11 Ru1 O1 174.55(7) . . ?
C1 Ru1 Cl2 99.80(7) . . ?
C1 Ru1 Cl1 99.29(7) . . ?
C1 Ru1 O1 79.61(7) . . ?
C1 Ru1 C11 102.70(9) . . ?
C7 O1 Ru1 110.93(12) . . ?
C7 O1 C8 119.88(17) . . ?
C8 O1 Ru1 129.06(14) . . ?
C9 O2 C10 111.98(19) . . ?
C11 N1 C14 126.30(17) . . ?
C11 N1 C12 113.78(17) . . ?
C14 N1 C12 119.29(16) . . ?
C11 N2 C23 125.10(17) . . ?
C11 N2 C13 113.55(16) . . ?
C23 N2 C13 120.05(16) . . ?
N1 C11 Ru1 131.50(15) . . ?
N1 C11 N2 107.22(17) . . ?
N2 C11 Ru1 120.29(14) . . ?
C15 C14 N1 119.34(19) . . ?
C19 C14 N1 118.52(18) . . ?
C19 C14 C15 122.14(19) . . ?
N1 C12 H12A 111.2 . . ?
N1 C12 H12B 111.2 . . ?
N1 C12 C13 102.92(16) . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C14 C15 C20 121.5(2) . . ?
C16 C15 C14 117.5(2) . . ?
C16 C15 C20 121.0(2) . . ?
C7 C2 C1 118.70(19) . . ?
C3 C2 C7 117.87(19) . . ?
C3 C2 C1 123.43(19) . . ?
O1 C7 C2 112.36(17) . . ?
O1 C7 C6 125.41(19) . . ?
C6 C7 C2 122.2(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C14 C19 C22 121.20(19) . . ?
C18 C19 C14 117.9(2) . . ?
C18 C19 C22 120.9(2) . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C23 C24 C29 121.77(19) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C29 119.9(2) . . ?
C24 C23 N2 118.57(18) . . ?
C24 C23 C28 121.4(2) . . ?
C28 C23 N2 119.96(19) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(2) . . ?
C26 C25 H25 119.1 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.3(2) . . ?
O2 C9 H9A 110.4 . . ?
O2 C9 H9B 110.4 . . ?
O2 C9 C8 106.55(19) . . ?
H9A C9 H9B 108.6 . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
Ru1 C1 H1 120.8 . . ?
C2 C1 Ru1 118.39(15) . . ?
C2 C1 H1 120.8 . . ?
C25 C26 C30 120.1(2) . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 C30 121.4(2) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C13 C12 102.53(16) . . ?
N2 C13 H13A 111.3 . . ?
N2 C13 H13B 111.3 . . ?
C12 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.1(2) . . ?
C28 C27 H27 118.9 . . ?
C7 C6 C5 118.4(2) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C18 C17 C21 119.8(2) . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 C21 121.3(2) . . ?
O1 C8 C9 109.06(18) . . ?
O1 C8 H8A 109.9 . . ?
O1 C8 H8B 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C28 C27 117.6(2) . . ?
C23 C28 C31 122.2(2) . . ?
C27 C28 C31 120.1(2) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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
Ru1 Cl2 2.3290(5) . ?
Ru1 Cl1 2.3269(5) . ?
Ru1 O1 2.2376(15) . ?
Ru1 C11 1.977(2) . ?
Ru1 C1 1.835(2) . ?
O1 C7 1.377(3) . ?
O1 C8 1.425(3) . ?
O2 C9 1.418(3) . ?
O2 C10 1.423(3) . ?
N1 C11 1.348(3) . ?
N1 C14 1.433(3) . ?
N1 C12 1.470(3) . ?
N2 C11 1.355(3) . ?
N2 C23 1.439(3) . ?
N2 C13 1.476(3) . ?
C14 C15 1.402(3) . ?
C14 C19 1.400(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(3) . ?
C15 C16 1.400(3) . ?
C15 C20 1.505(3) . ?
C2 C7 1.408(3) . ?
C2 C3 1.402(3) . ?
C2 C1 1.445(3) . ?
C7 C6 1.377(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C19 C18 1.393(3) . ?
C19 C22 1.504(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.394(4) . ?
C24 C23 1.401(3) . ?
C24 C25 1.391(3) . ?
C24 C29 1.502(3) . ?
C23 C28 1.402(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(3) . ?
C5 C6 1.389(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.499(3) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C26 C27 1.383(4) . ?
C26 C30 1.520(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.402(3) . ?
C6 H6 0.9500 . ?
C17 C21 1.507(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 C31 1.505(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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
Ru1 O1 C7 C2 -0.4(2) . . . . ?
Ru1 O1 C7 C6 179.79(17) . . . . ?
Ru1 O1 C8 C9 -3.0(3) . . . . ?
Cl2 Ru1 C1 C2 -83.94(16) . . . . ?
Cl1 Ru1 C1 C2 82.78(16) . . . . ?
O1 Ru1 C1 C2 -0.96(15) . . . . ?
O1 C7 C6 C5 -179.1(2) . . . . ?
O2 C9 C8 O1 -175.75(19) . . . . ?
N1 C14 C15 C16 178.48(18) . . . . ?
N1 C14 C15 C20 -0.2(3) . . . . ?
N1 C14 C19 C18 -178.58(18) . . . . ?
N1 C14 C19 C22 -1.2(3) . . . . ?
N1 C12 C13 N2 0.4(2) . . . . ?
N2 C23 C28 C27 -178.7(2) . . . . ?
N2 C23 C28 C31 3.7(3) . . . . ?
C11 Ru1 C1 C2 174.01(15) . . . . ?
C11 N1 C14 C15 -103.1(2) . . . . ?
C11 N1 C14 C19 77.4(3) . . . . ?
C11 N1 C12 C13 -0.4(2) . . . . ?
C11 N2 C23 C24 -82.5(3) . . . . ?
C11 N2 C23 C28 100.9(2) . . . . ?
C11 N2 C13 C12 -0.4(2) . . . . ?
C14 N1 C11 Ru1 21.1(3) . . . . ?
C14 N1 C11 N2 -170.57(18) . . . . ?
C14 N1 C12 C13 171.03(18) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C19 C18 C17 -0.4(3) . . . . ?
C12 N1 C11 Ru1 -168.21(15) . . . . ?
C12 N1 C11 N2 0.1(2) . . . . ?
C12 N1 C14 C15 86.7(2) . . . . ?
C12 N1 C14 C19 -92.8(2) . . . . ?
C15 C14 C19 C18 1.9(3) . . . . ?
C15 C14 C19 C22 179.27(19) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C15 C16 C17 C21 -179.1(2) . . . . ?
C2 C7 C6 C5 1.1(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C7 O1 C8 C9 -178.41(19) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C7 C2 C1 Ru1 1.1(3) . . . . ?
C3 C2 C7 O1 178.96(17) . . . . ?
C3 C2 C7 C6 -1.3(3) . . . . ?
C3 C2 C1 Ru1 -178.13(16) . . . . ?
C19 C14 C15 C16 -2.0(3) . . . . ?
C19 C14 C15 C20 179.3(2) . . . . ?
C19 C18 C17 C16 -0.9(3) . . . . ?
C19 C18 C17 C21 179.0(2) . . . . ?
C24 C23 C28 C27 4.8(3) . . . . ?
C24 C23 C28 C31 -172.8(2) . . . . ?
C24 C25 C26 C27 2.4(4) . . . . ?
C24 C25 C26 C30 -178.3(2) . . . . ?
C23 N2 C11 Ru1 -23.0(3) . . . . ?
C23 N2 C11 N1 167.17(18) . . . . ?
C23 N2 C13 C12 -168.10(17) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C25 C24 C23 N2 178.85(19) . . . . ?
C25 C24 C23 C28 -4.6(3) . . . . ?
C25 C26 C27 C28 -2.2(4) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C1 C2 C7 O1 -0.3(3) . . . . ?
C1 C2 C7 C6 179.49(19) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C26 C27 C28 C23 -1.3(4) . . . . ?
C26 C27 C28 C31 176.3(2) . . . . ?
C29 C24 C23 N2 -1.8(3) . . . . ?
C29 C24 C23 C28 174.7(2) . . . . ?
C29 C24 C25 C26 -178.4(2) . . . . ?
C13 N2 C11 Ru1 170.11(13) . . . . ?
C13 N2 C11 N1 0.2(2) . . . . ?
C13 N2 C23 C24 83.6(2) . . . . ?
C13 N2 C23 C28 -92.9(2) . . . . ?
C6 C5 C4 C3 -0.7(3) . . . . ?
C8 O1 C7 C2 175.72(19) . . . . ?
C8 O1 C7 C6 -4.1(3) . . . . ?
C20 C15 C16 C17 179.4(2) . . . . ?
C22 C19 C18 C17 -177.8(2) . . . . ?
C10 O2 C9 C8 -176.1(2) . . . . ?
C30 C26 C27 C28 178.5(2) . . . . ?
