# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2023ncsc0203r1e
_database_code_depnum_ccdc_archive 'CCDC 2372600'
loop_
_audit_author_name
_audit_author_address
'Eleanor Dodd'
;National Crystallography Service, University of Southampton
United Kingdom
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'(η5-2,4-dimethylpentadienyl)(η5-2,4-dimethyl-1-oxapentadienyl) ruthenium'
_chemical_formula_moiety         'C13 H20 O Ru'
_chemical_formula_sum            'C13 H20 O Ru'
_chemical_formula_weight         293.36
_chemical_melting_point          346
_chemical_oxdiff_formula         'C13 H20 O Ru'
_chemical_oxdiff_usercomment     AJ4218_003
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   7.3396(2)
_cell_length_b                   16.8660(4)
_cell_length_c                   10.2918(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.493(2)
_cell_angle_gamma                90
_cell_volume                     1238.85(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.7160
_cell_measurement_theta_min      2.3320
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0787
-2 2 1 0.0344
1 5 3 0.0266
-1 -3 -5 0.0265
-1 -5 -3 0.0335
4 2 -5 0.0513

_exptl_crystal_recrystallization_method 
'The material was recrystallised from hexane'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.9989 1.0002 0.0006 0.0158 0.1089
-2.0004 2.0012 1.0003 -0.0464 -0.2062 -0.0188
1.0005 5.0000 2.9998 -0.3260 0.0516 -0.0146
-1.0005 -3.0017 -5.0001 0.3788 -0.0668 -0.1408
-1.0005 -5.0000 -2.9998 0.3260 -0.0516 0.0146
4.0007 1.9942 -5.0012 0.0908 0.3650 -0.2889

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24849
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  30.00   0.50    3.00    --   18.20 -56.00 125.00  168
  2  ω      7.00  61.00   0.50    3.00    --   18.20  56.00 -92.00  108
  3  ω     21.00  64.00   0.50    3.00    --  -14.92  19.00-150.00   86
  4  ω    -56.00  -2.00   0.50    3.00    --  -14.92 -57.00 -60.00  108
  5  ω    -27.00  59.00   0.50    3.00    --  -14.92  56.00 -92.00  172
  6  ω     21.00  64.00   0.50    3.00    --  -14.92  19.00 -30.00   86
  7  ω    -60.00 -17.00   0.50    3.00    --   18.20 -19.00-180.00   86
  8  ω    -60.00 -17.00   0.50    3.00    --   18.20 -19.00  30.00   86
  9  ω    -60.00 -27.00   0.50    3.00    --   18.20 -19.00 150.00   66
 10  ω    -60.00 -35.00   0.50    3.00    --   18.20 -19.00   0.00   50
 11  ω    -55.00  -9.00   0.50    3.00    --  -14.92 -56.00 125.00   92
 12  ω    -48.00 -23.00   0.50    3.00    --  -14.92 103.00 101.05   50
 13  ω    -42.00  13.00   0.50    3.00    --  -14.92  90.00-143.99  110
 14  ω    -68.00 -43.00   0.50    3.00    --  -14.92 137.00 135.56   50
 15  ω    -49.00  -1.00   0.50    3.00    --  -14.92 105.00 171.34   96
 16  ω    -83.00 -17.00   0.50    3.00    --  -14.92 -19.00 150.00  132
 17  ω    -68.00 -43.00   0.50    3.00    --  -14.92 137.00  53.25   50
 18  ω    -44.00  -3.00   0.50    3.00    --  -14.92  94.00  15.93   82
 19  ω    -68.00 -33.00   0.50    3.00    --  -14.92 137.00 -76.90   70
 20  ω      6.00  62.00   0.50    3.00    --   18.20  57.00  90.00  112
 21  ω      1.00  41.00   0.50    3.00    --   18.20  68.00 117.63   80
 22  ω     21.00  94.00   0.50    3.00    --   18.20  19.00-180.00  146
 23  ω     21.00  96.00   0.50    3.00    --   18.20  19.00 -30.00  150
 24  ω     23.00  49.00   0.50    3.00    --   18.20 -99.00  30.00   52
 25  ω      4.00  51.00   0.50    3.00    --   18.20  64.00 -46.96   94
 26  ω    -63.00 -14.00   0.50    3.00    --  -14.92 130.00 -97.30   98
 27  ω    -48.00   4.00   0.50    3.00    --  -14.92 103.00 101.05  104
 28  ω    -46.00 -17.00   0.50    3.00    --  -14.92  99.00 163.84   58
 29  ω     21.00  64.00   0.50    3.00    --  -14.92  19.00 120.00   86
 30  ω    -36.00  24.00   0.50    3.00    --  -14.92  77.00  30.00  120
 31  ω    -56.00  -2.00   0.50    3.00    --  -14.92 -57.00-180.00  108
 32  ω    -56.00  -2.00   0.50    3.00    --  -14.92 -57.00  90.00  108
 33  ω    -68.00 -19.00   0.50    3.00    --  -14.92 137.00 -76.90   98
 34  ω    -56.00  -2.00   0.50    3.00    --  -14.92 -57.00-120.00  108
 35  ω      6.00  62.00   0.50    3.00    --   18.20  57.00-180.00  112
 36  ω     -1.00  31.00   0.50    3.00    --   18.20  73.00  94.99   64
 37  ω     10.00  94.00   0.50    3.00    --   18.20  38.00  90.00  168
 38  ω    -60.00 -17.00   0.50    3.00    --   18.20 -19.00 -30.00   86
 39  ω      0.00  49.00   0.50    3.00    --   18.20 -99.00 -90.00   98
 40  ω    -60.00 -17.00   0.50    3.00    --   18.20 -19.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ diffractometer with Arc)Sec VHF Varimax confocal mirrors, a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305753000
_diffrn_orient_matrix_UB_12      -0.0270428000
_diffrn_orient_matrix_UB_13      -0.0533975000
_diffrn_orient_matrix_UB_21      0.0945596000
_diffrn_orient_matrix_UB_22      -0.0082230000
_diffrn_orient_matrix_UB_23      -0.0006249000
_diffrn_orient_matrix_UB_31      0.0015226000
_diffrn_orient_matrix_UB_32      -0.0311605000
_diffrn_orient_matrix_UB_33      0.0465563000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3152
_reflns_number_total             3462
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.062
_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)+(0.0254P)²+0.5783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0529
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C3(H3), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.65748(2) 0.37113(2) 0.18968(2) 0.01167(5) Uani 1 1 d . . . . .
O1 O 0.81611(17) 0.28406(7) 0.10652(12) 0.0216(2) Uani 1 1 d . . . . .
C1 C 1.0190(3) 0.25618(11) 0.3223(2) 0.0313(4) Uani 1 1 d . . . . .
H1A H 1.0713 0.2862 0.4040 0.047 Uiso 1 1 calc R U . . .
H1B H 1.1199 0.2278 0.2942 0.047 Uiso 1 1 calc R U . . .
H1C H 0.9269 0.2179 0.3397 0.047 Uiso 1 1 calc R U . . .
C2 C 0.9256(2) 0.31193(10) 0.21412(17) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.9607(2) 0.39567(10) 0.22722(16) 0.0172(3) Uani 1 1 d . . . . .
H3 H 1.0216 0.4148 0.3191 0.021 Uiso 1 1 calc R U . . .
C4 C 0.8626(2) 0.45382(9) 0.13812(16) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.8899(3) 0.53931(10) 0.18003(19) 0.0261(4) Uani 1 1 d . . . . .
H5A H 0.7758 0.5693 0.1412 0.039 Uiso 1 1 calc R U . . .
H5B H 0.9952 0.5615 0.1485 0.039 Uiso 1 1 calc R U . . .
H5C H 0.9164 0.5428 0.2777 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7265(2) 0.43396(10) 0.02140(16) 0.0207(3) Uani 1 1 d . . . . .
H6A H 0.7696 0.4009 -0.0450 0.025 Uiso 1 1 calc R U . . .
H6B H 0.6397 0.4769 -0.0193 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5111(2) 0.45980(10) 0.27377(16) 0.0188(3) Uani 1 1 d . . . . .
H7A H 0.5674 0.5134 0.2845 0.023 Uiso 1 1 calc R U . . .
H7B H 0.3729 0.4601 0.2429 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5896(2) 0.40287(9) 0.37298(15) 0.0171(3) Uani 1 1 d . . . . .
C9 C 0.7325(3) 0.42605(11) 0.49693(16) 0.0240(3) Uani 1 1 d . . . . .
H9A H 0.8137 0.3806 0.5292 0.036 Uiso 1 1 calc R U . . .
H9B H 0.6685 0.4426 0.5661 0.036 Uiso 1 1 calc R U . . .
H9C H 0.8084 0.4700 0.4764 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5455(2) 0.32041(9) 0.35228(15) 0.0167(3) Uani 1 1 d . . . . .
H10 H 0.6340 0.2841 0.4131 0.020 Uiso 1 1 calc R U . . .
C11 C 0.4536(2) 0.28567(10) 0.22894(16) 0.0174(3) Uani 1 1 d . . . . .
C12 C 0.4749(3) 0.19731(10) 0.21549(18) 0.0245(3) Uani 1 1 d . . . . .
H12A H 0.5418 0.1864 0.1454 0.037 Uiso 1 1 calc R U . . .
H12B H 0.3508 0.1725 0.1918 0.037 Uiso 1 1 calc R U . . .
H12C H 0.5461 0.1756 0.3005 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3735(2) 0.33046(10) 0.11174(16) 0.0201(3) Uani 1 1 d . . . . .
H13A H 0.2723 0.3679 0.1186 0.024 Uiso 1 1 calc R U . . .
H13B H 0.3493 0.3014 0.0258 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.1702(11) . ?
Ru1 C2 2.1681(15) . ?
Ru1 C3 2.2070(15) . ?
Ru1 C4 2.2059(15) . ?
Ru1 C6 2.1881(15) . ?
Ru1 C7 2.1385(15) . ?
Ru1 C8 2.1288(15) . ?
Ru1 C10 2.2022(14) . ?
Ru1 C11 2.1825(15) . ?
Ru1 C13 2.1626(15) . ?
O1 C2 1.295(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.496(2) . ?
C2 C3 1.436(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.419(2) . ?
C4 C5 1.505(2) . ?
C4 C6 1.412(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.422(2) . ?
C8 C9 1.502(2) . ?
C8 C10 1.433(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.418(2) . ?
C11 C12 1.508(2) . ?
C11 C13 1.428(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
O1 Ru1 C3 65.43(5) . . ?
O1 Ru1 C4 82.76(5) . . ?
O1 Ru1 C6 76.76(6) . . ?
O1 Ru1 C10 111.50(5) . . ?
O1 Ru1 C11 94.60(5) . . ?
C2 Ru1 O1 34.74(6) . . ?
C2 Ru1 C3 38.32(6) . . ?
C2 Ru1 C4 70.57(6) . . ?
C2 Ru1 C6 86.76(6) . . ?
C2 Ru1 C10 102.85(6) . . ?
C2 Ru1 C11 108.50(6) . . ?
C4 Ru1 C3 37.51(6) . . ?
C6 Ru1 C3 68.76(6) . . ?
C6 Ru1 C4 37.48(6) . . ?
C6 Ru1 C10 170.37(6) . . ?
C7 Ru1 O1 177.70(5) . . ?
C7 Ru1 C2 143.42(6) . . ?
C7 Ru1 C3 112.28(6) . . ?
C7 Ru1 C4 95.21(6) . . ?
C7 Ru1 C6 102.27(6) . . ?
C7 Ru1 C10 69.65(6) . . ?
C7 Ru1 C11 87.47(6) . . ?
C7 Ru1 C13 80.81(7) . . ?
C8 Ru1 O1 141.04(5) . . ?
C8 Ru1 C2 113.99(6) . . ?
C8 Ru1 C3 103.44(6) . . ?
C8 Ru1 C4 111.60(6) . . ?
C8 Ru1 C6 136.45(6) . . ?
C8 Ru1 C7 38.93(6) . . ?
C8 Ru1 C10 38.59(6) . . ?
C8 Ru1 C11 71.92(6) . . ?
C8 Ru1 C13 90.23(6) . . ?
C10 Ru1 C3 118.66(6) . . ?
C10 Ru1 C4 145.60(6) . . ?
C11 Ru1 C3 142.98(6) . . ?
C11 Ru1 C4 176.47(6) . . ?
C11 Ru1 C6 139.62(6) . . ?
C11 Ru1 C10 37.73(6) . . ?
C13 Ru1 O1 101.44(6) . . ?
C13 Ru1 C2 131.82(6) . . ?
C13 Ru1 C3 165.79(6) . . ?
C13 Ru1 C4 139.82(6) . . ?
C13 Ru1 C6 103.94(6) . . ?
C13 Ru1 C10 70.15(6) . . ?
C13 Ru1 C11 38.38(6) . . ?
C2 O1 Ru1 72.54(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 Ru1 72.72(9) . . ?
O1 C2 C1 119.57(15) . . ?
O1 C2 C3 119.93(14) . . ?
C1 C2 Ru1 128.44(12) . . ?
C3 C2 Ru1 72.31(8) . . ?
C3 C2 C1 120.47(16) . . ?
Ru1 C3 H3 115.9 . . ?
C2 C3 Ru1 69.37(8) . . ?
C2 C3 H3 115.9 . . ?
C4 C3 Ru1 71.21(9) . . ?
C4 C3 C2 124.49(14) . . ?
C4 C3 H3 115.9 . . ?
C3 C4 Ru1 71.29(8) . . ?
C3 C4 C5 117.62(15) . . ?
C5 C4 Ru1 126.12(11) . . ?
C6 C4 Ru1 70.57(9) . . ?
C6 C4 C3 122.51(15) . . ?
C6 C4 C5 119.45(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Ru1 C6 H6A 116.4 . . ?
Ru1 C6 H6B 116.4 . . ?
C4 C6 Ru1 71.95(9) . . ?
C4 C6 H6A 116.4 . . ?
C4 C6 H6B 116.4 . . ?
H6A C6 H6B 113.4 . . ?
Ru1 C7 H7A 116.6 . . ?
Ru1 C7 H7B 116.6 . . ?
H7A C7 H7B 113.6 . . ?
C8 C7 Ru1 70.17(9) . . ?
C8 C7 H7A 116.6 . . ?
C8 C7 H7B 116.6 . . ?
C7 C8 Ru1 70.90(9) . . ?
C7 C8 C9 121.33(15) . . ?
C7 C8 C10 120.59(14) . . ?
C9 C8 Ru1 123.85(11) . . ?
C10 C8 Ru1 73.48(8) . . ?
C10 C8 C9 117.90(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Ru1 C10 H10 114.3 . . ?
C8 C10 Ru1 67.93(8) . . ?
C8 C10 H10 114.3 . . ?
C11 C10 Ru1 70.38(8) . . ?
C11 C10 C8 125.33(14) . . ?
C11 C10 H10 114.3 . . ?
C10 C11 Ru1 71.89(9) . . ?
C10 C11 C12 116.91(15) . . ?
C10 C11 C13 123.60(15) . . ?
C12 C11 Ru1 123.03(11) . . ?
C13 C11 Ru1 70.06(9) . . ?
C13 C11 C12 118.44(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ru1 C13 H13A 116.4 . . ?
Ru1 C13 H13B 116.4 . . ?
C11 C13 Ru1 71.56(9) . . ?
C11 C13 H13A 116.4 . . ?
C11 C13 H13B 116.4 . . ?
H13A C13 H13B 113.4 . . ?

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 C2 C1 124.90(15) . . . . ?
Ru1 O1 C2 C3 -56.88(12) . . . . ?
Ru1 C2 C3 C4 -47.45(14) . . . . ?
Ru1 C3 C4 C5 121.68(13) . . . . ?
Ru1 C3 C4 C6 -50.78(13) . . . . ?
Ru1 C7 C8 C9 118.64(14) . . . . ?
Ru1 C7 C8 C10 -56.34(12) . . . . ?
Ru1 C8 C10 C11 -43.00(14) . . . . ?
Ru1 C10 C11 C12 118.50(13) . . . . ?
Ru1 C10 C11 C13 -49.59(14) . . . . ?
O1 C2 C3 Ru1 57.08(12) . . . . ?
O1 C2 C3 C4 9.6(2) . . . . ?
C1 C2 C3 Ru1 -124.71(15) . . . . ?
C1 C2 C3 C4 -172.16(15) . . . . ?
C2 C3 C4 Ru1 46.74(14) . . . . ?
C2 C3 C4 C5 168.42(14) . . . . ?
C2 C3 C4 C6 -4.0(2) . . . . ?
C3 C4 C6 Ru1 51.09(13) . . . . ?
C5 C4 C6 Ru1 -121.24(14) . . . . ?
C7 C8 C10 Ru1 55.13(12) . . . . ?
C7 C8 C10 C11 12.1(2) . . . . ?
C8 C10 C11 Ru1 42.14(14) . . . . ?
C8 C10 C11 C12 160.64(14) . . . . ?
C8 C10 C11 C13 -7.5(2) . . . . ?
C9 C8 C10 Ru1 -120.03(13) . . . . ?
C9 C8 C10 C11 -163.02(15) . . . . ?
C10 C11 C13 Ru1 50.34(14) . . . . ?
C12 C11 C13 Ru1 -117.57(14) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id AJ4218_003
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.263
_oxdiff_exptl_absorpt_empirical_full_min 0.369
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
