# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_ba32_lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2468875'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H23 N3 O4 Ru, H2 O'
_chemical_formula_sum            'C20 H25 N3 O5 Ru'
_chemical_formula_weight         488.50
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H25 N3 O5 Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

# start Validation Reply Form
_vrf_STRVA01_ba32_lt_auto        
;
PROBLEM:  Flack test results are ambiguous.
RESPONSE: The structure is centrosymmetric and was refined as a two-component inversion twin using TWIN and BASF instructions. The refined BASF parameter of 0.360(11) accounts for the apparent Flack value of 0.36(1). This does not indicate an incorrect absolute structure but reflects inversion twinning.
;
# end Validation Reply Form

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.82300(10)
_cell_length_b                   15.2957(2)
_cell_length_c                   16.3651(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1958.22(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18614
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.1680
_cell_measurement_theta_min      2.6950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.190
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.052
_diffrn_reflns_theta_min         3.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     98.00 178.00   0.50    0.10    --  110.25  30.00   0.00  160
  2  ω     24.00 119.00   0.50    0.05    --   46.95  77.00-180.00  190
  3  ω     24.00 119.00   0.50    0.05    --   46.95  77.00 -60.00  190
  4  ω     24.00 119.00   0.50    0.05    --   46.95  77.00  60.00  190
  5  ω     32.00 118.00   0.50    0.05    --   46.95  57.00 150.00  172
  6  ω     38.00 105.00   0.50    0.10    --  110.25 -90.00   1.00  134
  7  ω     38.00  80.00   0.50    0.10    --  110.25 -61.00 -30.00   84
  8  ω     38.00 111.00   0.50    0.10    --  110.25-125.00 -90.00  146
  9  ω     38.00  80.00   0.50    0.10    --  110.25 -61.00-120.00   84
 10  ω     38.00  80.00   0.50    0.10    --  110.25 -61.00 -90.00   84
 11  ω     18.00  95.00   0.50    0.05    --   46.95-125.00   0.00  154
 12  ω     38.00  80.00   0.50    0.10    --  110.25 -61.00 150.00   84
 13  ω     38.00  80.00   0.50    0.10    --  110.25 -61.00 120.00   84
 14  ω     59.00 119.00   0.50    0.05    --   46.95 154.00  -8.00  120
 15  ω     82.00 178.00   0.50    0.10    --  110.25 120.00-165.00  192
 16  ω     -5.00  29.00   0.50    0.05    --  -46.95  19.00  90.00   68
 17  ω     -5.00  29.00   0.50    0.05    --  -46.95  19.00 120.00   68
 18  ω    -27.00  13.00   0.50    0.05    --   46.95 -19.00  90.00   80
 19  ω     -5.00  29.00   0.50    0.05    --  -46.95  19.00  30.00   68
 20  ω   -112.00 -29.00   0.50    0.10    -- -102.00 125.00   0.00  166
 21  ω   -167.00 -88.00   0.50    0.10    -- -102.00 -15.00-120.00  158
 22  ω   -175.00 -90.00   0.50    0.10    -- -102.00 -77.00 -30.00  170
 23  ω   -175.00 -85.00   0.50    0.10    -- -102.00 -61.00 150.00  180
 24  ω   -175.00 -88.00   0.50    0.10    -- -102.00 -33.00 177.00  174
 25  ω   -175.00 -79.00   0.50    0.10    -- -102.00 -77.00 120.00  192
 26  ω   -174.00 -89.00   0.50    0.10    -- -102.00 -45.00  60.00  170
 27  ω   -175.00 -80.00   0.50    0.10    -- -102.00 -90.00   1.00  190
 28  ω   -119.00 -74.00   0.50    0.05    --  -46.95-125.00 -90.00   90
 29  ω   -119.00 -74.00   0.50    0.05    --  -46.95-125.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0926809000
_diffrn_orient_matrix_UB_12      -0.0101296000
_diffrn_orient_matrix_UB_13      -0.0824751000
_diffrn_orient_matrix_UB_21      0.1538594000
_diffrn_orient_matrix_UB_22      -0.0418016000
_diffrn_orient_matrix_UB_23      0.0439956000
_diffrn_orient_matrix_UB_31      -0.0807398000
_diffrn_orient_matrix_UB_32      -0.0910900000
_diffrn_orient_matrix_UB_33      -0.0110047000
_diffrn_oxdiff_digest_frames     
;
01794819fad2674a669c8810fd6c1ac66a00055ab5b
;
_diffrn_oxdiff_digest_hkl        
;
0198505244e0dd95ac48b66e53795f5e996609
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                3921
_reflns_number_total             3988
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.360(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.113
_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)+(0.0247P)²+2.3362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0628
_refine_special_details          
;
The structure was refined as a two-component inversion twin using the twin law (-1 0 0  0 -1 0  0 0 -1). The refined BASF parameter was 0.360(11), indicating a 36% contribution of the minor twin domain. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.640(11)
 0.360(11)
2. 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, All O(H,H) groups
3.a Free rotating group:
 O5(H5A,H5B)
3.b Ternary CH refined with riding coordinates:
 C13(H13), C17(H17), C18(H18), C14(H14)
3.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C15(H15A,H15B), C16(H16A,H16B), C19(H19A,H19B)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5), C10(H10), C9(H9)
3.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.37601(4) 0.44937(2) 0.32837(2) 0.01680(9) Uani 1 1 d . . . . .
O3 O 0.3309(3) 0.31225(17) 0.32826(19) 0.0201(6) Uani 1 1 d . . . . .
O1 O 0.3303(4) 0.57871(19) 0.37031(18) 0.0218(6) Uani 1 1 d . . . . .
N1 N 0.2039(4) 0.4335(2) 0.4193(2) 0.0183(8) Uani 1 1 d . . . . .
O4 O 0.1734(4) 0.2076(2) 0.3874(2) 0.0265(7) Uani 1 1 d . . . . .
N3 N 0.1171(5) 0.5352(2) 0.2059(2) 0.0209(7) Uani 1 1 d . . . . .
O2 O 0.1830(4) 0.6577(2) 0.4610(2) 0.0326(8) Uani 1 1 d . . . . .
N2 N 0.1387(5) 0.3979(2) 0.1804(2) 0.0221(7) Uani 1 1 d . . . . .
C2 C 0.1495(6) 0.5035(3) 0.4612(3) 0.0199(9) Uani 1 1 d . . . . .
C6 C 0.1487(6) 0.3529(3) 0.4365(2) 0.0195(8) Uani 1 1 d . . . . .
C7 C 0.2206(5) 0.2839(3) 0.3808(3) 0.0202(9) Uani 1 1 d . . . . .
C8 C 0.1939(5) 0.4609(3) 0.2334(3) 0.0178(9) Uani 1 1 d . . . . .
O5 O 0.3664(8) 0.8144(3) 0.4485(3) 0.0718(16) Uani 1 1 d . . . . .
H5A H 0.3112 0.7652 0.4446 0.108 Uiso 1 1 d G . . . .
H5B H 0.4692 0.7993 0.4633 0.108 Uiso 1 1 d G . . . .
C13 C 0.5528(6) 0.5132(3) 0.2435(3) 0.0218(9) Uani 1 1 d . . . . .
H13 H 0.4943 0.5412 0.1959 0.026 Uiso 1 1 calc R . . . .
C4 C -0.0279(6) 0.4108(3) 0.5423(3) 0.0265(10) Uani 1 1 d . . . . .
H4 H -0.1087 0.4026 0.5849 0.032 Uiso 1 1 calc R . . . .
C1 C 0.2240(6) 0.5871(3) 0.4302(3) 0.0230(9) Uani 1 1 d . . . . .
C3 C 0.0313(6) 0.4941(3) 0.5242(3) 0.0234(9) Uani 1 1 d . . . . .
H3 H -0.0078 0.5434 0.5540 0.028 Uiso 1 1 calc R . . . .
C5 C 0.0307(6) 0.3398(3) 0.4984(2) 0.0225(9) Uani 1 1 d . . . . .
H5 H -0.0095 0.2827 0.5105 0.027 Uiso 1 1 calc R . . . .
C10 C 0.0271(6) 0.4329(3) 0.1230(3) 0.0259(10) Uani 1 1 d . . . . .
H10 H -0.0299 0.4018 0.0808 0.031 Uiso 1 1 calc R . . . .
C11 C 0.1361(8) 0.6251(3) 0.2353(3) 0.0314(10) Uani 1 1 d . . . . .
H11A H 0.0759 0.6316 0.2875 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.0875 0.6656 0.1952 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.2577 0.6382 0.2431 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.5928(6) 0.3923(3) 0.4090(3) 0.0229(10) Uani 1 1 d . . . . .
H17 H 0.5517 0.3634 0.4602 0.028 Uiso 1 1 calc R . . . .
C9 C 0.0149(6) 0.5186(3) 0.1384(3) 0.0272(10) Uani 1 1 d . . . . .
H9 H -0.0510 0.5601 0.1088 0.033 Uiso 1 1 calc R . . . .
C18 C 0.6067(6) 0.4809(3) 0.4147(3) 0.0239(9) Uani 1 1 d . . . . .
H18 H 0.5721 0.5049 0.4691 0.029 Uiso 1 1 calc R . . . .
C14 C 0.5726(5) 0.4231(3) 0.2349(3) 0.0217(10) Uani 1 1 d . . . . .
H14 H 0.5248 0.3998 0.1826 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6683(6) 0.5748(3) 0.2896(3) 0.0290(11) Uani 1 1 d . . . . .
H20A H 0.6044 0.6291 0.3018 0.035 Uiso 1 1 calc R . . . .
H20B H 0.7661 0.5906 0.2542 0.035 Uiso 1 1 calc R . . . .
C15 C 0.7217(6) 0.3699(3) 0.2677(3) 0.0289(10) Uani 1 1 d . . . . .
H15A H 0.8249 0.4074 0.2683 0.035 Uiso 1 1 calc R . . . .
H15B H 0.7441 0.3209 0.2297 0.035 Uiso 1 1 calc R . . . .
C16 C 0.6941(6) 0.3329(3) 0.3534(3) 0.0289(10) Uani 1 1 d . . . . .
H16A H 0.6337 0.2762 0.3487 0.035 Uiso 1 1 calc R . . . .
H16B H 0.8070 0.3215 0.3786 0.035 Uiso 1 1 calc R . . . .
C12 C 0.1843(7) 0.3051(3) 0.1743(3) 0.0320(10) Uani 1 1 d . . . . .
H12A H 0.3045 0.2973 0.1895 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.1670 0.2850 0.1181 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.1119 0.2709 0.2113 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.7373(6) 0.5369(3) 0.3699(3) 0.0307(11) Uani 1 1 d . . . . .
H19A H 0.8397 0.5010 0.3580 0.037 Uiso 1 1 calc R . . . .
H19B H 0.7731 0.5856 0.4059 0.037 Uiso 1 1 calc R . . . .


_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 O3 2.127(3) . ?
Ru1 O1 2.124(3) . ?
Ru1 N1 2.021(3) . ?
Ru1 C8 2.116(4) . ?
Ru1 C13 2.190(4) . ?
Ru1 C17 2.320(4) . ?
Ru1 C18 2.343(5) . ?
Ru1 C14 2.206(4) . ?
O3 C7 1.292(5) . ?
O1 C1 1.292(5) . ?
N1 C2 1.340(5) . ?
N1 C6 1.337(5) . ?
O4 C7 1.230(5) . ?
N3 C8 1.362(5) . ?
N3 C11 1.464(5) . ?
N3 C9 1.387(6) . ?
O2 C1 1.234(6) . ?
N2 C8 1.366(5) . ?
N2 C10 1.389(6) . ?
N2 C12 1.467(5) . ?
C2 C1 1.493(6) . ?
C2 C3 1.392(6) . ?
C6 C7 1.503(6) . ?
C6 C5 1.386(6) . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8701 . ?
C13 H13 1.0000 . ?
C13 C14 1.393(7) . ?
C13 C20 1.508(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.388(7) . ?
C4 C5 1.379(7) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.338(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.364(6) . ?
C17 C16 1.511(6) . ?
C9 H9 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.522(7) . ?
C14 H14 1.0000 . ?
C14 C15 1.520(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.534(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 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
O3 Ru1 C13 122.95(15) . . ?
O3 Ru1 C17 75.56(14) . . ?
O3 Ru1 C18 109.36(14) . . ?
O3 Ru1 C14 86.31(14) . . ?
O1 Ru1 O3 152.96(12) . . ?
O1 Ru1 C13 84.04(15) . . ?
O1 Ru1 C17 106.85(14) . . ?
O1 Ru1 C18 75.10(14) . . ?
O1 Ru1 C14 120.72(14) . . ?
N1 Ru1 O3 76.81(13) . . ?
N1 Ru1 O1 76.21(13) . . ?
N1 Ru1 C8 95.88(15) . . ?
N1 Ru1 C13 160.24(16) . . ?
N1 Ru1 C17 91.32(15) . . ?
N1 Ru1 C18 95.37(15) . . ?
N1 Ru1 C14 162.37(16) . . ?
C8 Ru1 O3 88.26(14) . . ?
C8 Ru1 O1 92.67(14) . . ?
C8 Ru1 C13 85.55(16) . . ?
C8 Ru1 C17 160.32(16) . . ?
C8 Ru1 C18 160.89(16) . . ?
C8 Ru1 C14 88.57(16) . . ?
C13 Ru1 C17 93.83(17) . . ?
C13 Ru1 C18 78.71(16) . . ?
C13 Ru1 C14 36.96(18) . . ?
C17 Ru1 C18 34.01(16) . . ?
C14 Ru1 C17 79.41(17) . . ?
C14 Ru1 C18 85.34(18) . . ?
C7 O3 Ru1 116.1(3) . . ?
C1 O1 Ru1 116.5(3) . . ?
C2 N1 Ru1 119.5(3) . . ?
C6 N1 Ru1 118.7(3) . . ?
C6 N1 C2 121.8(4) . . ?
C8 N3 C11 129.1(4) . . ?
C8 N3 C9 111.4(4) . . ?
C9 N3 C11 119.5(4) . . ?
C8 N2 C10 110.8(4) . . ?
C8 N2 C12 130.4(4) . . ?
C10 N2 C12 118.7(4) . . ?
N1 C2 C1 112.7(4) . . ?
N1 C2 C3 120.4(4) . . ?
C3 C2 C1 126.8(4) . . ?
N1 C6 C7 113.5(4) . . ?
N1 C6 C5 120.1(4) . . ?
C5 C6 C7 126.3(4) . . ?
O3 C7 C6 114.7(4) . . ?
O4 C7 O3 125.3(4) . . ?
O4 C7 C6 120.0(4) . . ?
N3 C8 Ru1 127.5(3) . . ?
N3 C8 N2 103.8(3) . . ?
N2 C8 Ru1 128.4(3) . . ?
H5A O5 H5B 104.5 . . ?
Ru1 C13 H13 113.3 . . ?
C14 C13 Ru1 72.2(3) . . ?
C14 C13 H13 113.3 . . ?
C14 C13 C20 127.0(4) . . ?
C20 C13 Ru1 109.9(3) . . ?
C20 C13 H13 113.3 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
O1 C1 C2 115.1(4) . . ?
O2 C1 O1 124.3(4) . . ?
O2 C1 C2 120.6(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.4 . . ?
N2 C10 H10 126.4 . . ?
C9 C10 N2 107.2(4) . . ?
C9 C10 H10 126.4 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ru1 C17 H17 114.1 . . ?
C18 C17 Ru1 73.9(3) . . ?
C18 C17 H17 114.1 . . ?
C18 C17 C16 126.7(5) . . ?
C16 C17 Ru1 105.5(3) . . ?
C16 C17 H17 114.1 . . ?
N3 C9 H9 126.6 . . ?
C10 C9 N3 106.7(4) . . ?
C10 C9 H9 126.6 . . ?
Ru1 C18 H18 113.9 . . ?
C17 C18 Ru1 72.1(3) . . ?
C17 C18 H18 113.9 . . ?
C17 C18 C19 125.4(5) . . ?
C19 C18 Ru1 110.0(3) . . ?
C19 C18 H18 113.9 . . ?
Ru1 C14 H14 113.4 . . ?
C13 C14 Ru1 70.9(3) . . ?
C13 C14 H14 113.4 . . ?
C13 C14 C15 125.4(4) . . ?
C15 C14 Ru1 112.8(3) . . ?
C15 C14 H14 113.4 . . ?
C13 C20 H20A 108.8 . . ?
C13 C20 H20B 108.8 . . ?
C13 C20 C19 113.8(4) . . ?
H20A C20 H20B 107.7 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C14 C15 C16 114.4(4) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C17 C16 C15 113.8(4) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C19 C20 112.9(4) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?

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 O3 C7 O4 177.0(3) . . . . ?
Ru1 O3 C7 C6 -3.0(4) . . . . ?
Ru1 O1 C1 O2 -179.4(4) . . . . ?
Ru1 O1 C1 C2 0.2(5) . . . . ?
Ru1 N1 C2 C1 2.2(5) . . . . ?
Ru1 N1 C2 C3 -179.8(3) . . . . ?
Ru1 N1 C6 C7 -2.6(5) . . . . ?
Ru1 N1 C6 C5 -179.9(3) . . . . ?
Ru1 C13 C14 C15 -104.9(4) . . . . ?
Ru1 C13 C20 C19 43.3(5) . . . . ?
Ru1 C17 C18 C19 -102.2(4) . . . . ?
Ru1 C17 C16 C15 40.9(5) . . . . ?
Ru1 C18 C19 C20 13.0(5) . . . . ?
Ru1 C14 C15 C16 9.3(5) . . . . ?
N1 C2 C1 O1 -1.5(6) . . . . ?
N1 C2 C1 O2 178.1(4) . . . . ?
N1 C2 C3 C4 0.1(7) . . . . ?
N1 C6 C7 O3 3.6(5) . . . . ?
N1 C6 C7 O4 -176.3(4) . . . . ?
N1 C6 C5 C4 -0.5(6) . . . . ?
N2 C10 C9 N3 -0.9(5) . . . . ?
C2 N1 C6 C7 178.1(4) . . . . ?
C2 N1 C6 C5 0.7(6) . . . . ?
C6 N1 C2 C1 -178.5(4) . . . . ?
C6 N1 C2 C3 -0.5(6) . . . . ?
C7 C6 C5 C4 -177.5(4) . . . . ?
C8 N3 C9 C10 0.0(5) . . . . ?
C8 N2 C10 C9 1.5(5) . . . . ?
C13 C14 C15 C16 91.5(5) . . . . ?
C13 C20 C19 C18 -37.4(6) . . . . ?
C1 C2 C3 C4 177.7(4) . . . . ?
C3 C2 C1 O1 -179.3(4) . . . . ?
C3 C2 C1 O2 0.3(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C5 C6 C7 O3 -179.2(4) . . . . ?
C5 C6 C7 O4 0.8(7) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?
C10 N2 C8 Ru1 -175.7(3) . . . . ?
C10 N2 C8 N3 -1.5(5) . . . . ?
C11 N3 C8 Ru1 -1.6(7) . . . . ?
C11 N3 C8 N2 -175.9(5) . . . . ?
C11 N3 C9 C10 177.2(4) . . . . ?
C17 C18 C19 C20 94.8(6) . . . . ?
C9 N3 C8 Ru1 175.2(3) . . . . ?
C9 N3 C8 N2 0.9(5) . . . . ?
C18 C17 C16 C15 -40.3(7) . . . . ?
C14 C13 C20 C19 -38.9(6) . . . . ?
C14 C15 C16 C17 -35.4(6) . . . . ?
C20 C13 C14 Ru1 101.8(4) . . . . ?
C20 C13 C14 C15 -3.2(7) . . . . ?
C16 C17 C18 Ru1 97.5(4) . . . . ?
C16 C17 C18 C19 -4.7(8) . . . . ?
C12 N2 C8 Ru1 1.6(7) . . . . ?
C12 N2 C8 N3 175.8(4) . . . . ?
C12 N2 C10 C9 -176.1(4) . . . . ?

_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 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.725
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.640(11)
2 0.360(11)

####################################################################### 
# 
# 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_ba68_lt3_auto
_database_code_depnum_ccdc_archive 'CCDC 2468876'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H21 N3 O5 Ru, C3 H6 O'
_chemical_formula_sum            'C21 H27 N3 O6 Ru'
_chemical_formula_weight         518.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4175(3)
_cell_length_b                   10.0566(4)
_cell_length_c                   12.3547(5)
_cell_angle_alpha                78.091(3)
_cell_angle_beta                 85.705(3)
_cell_angle_gamma                72.853(3)
_cell_volume                     1093.89(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11976
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      77.7810
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (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_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.145
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.862
_diffrn_reflns_theta_min         4.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -22.00   0.50    0.23    --  -46.96 141.00-112.00  164
  2  ω   -119.00 -64.00   0.50    0.23    --  -46.96-141.00-169.00  110
  3  ω    -96.00 -15.00   0.50    0.23    --  -46.96 128.00  75.00  162
  4  ω   -119.00 -73.00   0.50    0.23    --  -46.96-128.00   1.00   92
  5  ω     20.00  96.00   0.50    0.23    --   46.96-128.00   1.00  152
  6  ω     27.00 104.00   0.50    0.23    --   46.96-141.00-169.00  154
  7  ω     68.00 119.00   0.50    0.23    --   46.96 141.00-112.00  102
  8  ω   -113.00 -29.00   0.50    1.00    -- -102.00 128.00  75.00  168
  9  ω   -123.00 -29.00   0.50    1.00    -- -102.00 141.00-112.00  188
 10  ω   -175.00 -73.00   0.50    1.00    -- -102.00-128.00   1.00  204
 11  ω     68.00 173.00   0.50    1.00    --  110.25 141.00-112.00  210
 12  ω     38.00 114.00   0.50    1.00    --  110.25-128.00   1.00  152
 13  ω     38.00 123.00   0.50    1.00    --  110.25-141.00-169.00  170
 14  ω     77.00 178.00   0.50    1.00    --  110.25 128.00  75.00  202
 15  ω     -5.00  29.00   0.50    0.23    --  -46.96  19.00  30.00   68
 16  ω     -5.00  29.00   0.50    0.23    --  -46.96  19.00  90.00   68
 17  ω   -119.00 -74.00   0.50    0.23    --  -46.96-125.00 -60.00   90
 18  ω     -5.00  29.00   0.50    0.23    --  -46.96  19.00  60.00   68
 19  ω   -119.00 -74.00   0.50    0.23    --  -46.96-125.00-150.00   90
 20  ω    -26.00  41.00   0.50    0.23    --   46.96 -37.00-150.00  134
 21  ω    -27.00  13.00   0.50    0.23    --   46.96 -19.00 -90.00   80
 22  ω   -174.00 -88.00   0.50    1.00    -- -102.00 -50.00  19.47  172
 23  ω   -175.00 -82.00   0.50    1.00    -- -102.00 -70.00  65.44  186
 24  ω   -112.00 -29.00   0.50    1.00    -- -102.00 125.00-120.00  166
 25  ω   -112.00 -29.00   0.50    1.00    -- -102.00 125.00-150.00  166
 26  ω    -72.00 -29.00   0.50    1.00    -- -102.00  61.00 120.00   86
 27  ω   -167.00 -88.00   0.50    1.00    -- -102.00 -15.00-120.00  158
 28  ω   -167.00 -88.00   0.50    1.00    -- -102.00 -15.00-150.00  158
 29  ω   -172.00 -64.00   0.50    1.00    -- -102.00-141.00-169.00  216
 30  ω   -122.00 -29.00   0.50    1.00    -- -102.00 139.00  -9.61  186
 31  ω    -72.00 -29.00   0.50    1.00    -- -102.00  61.00 -60.00   86
 32  ω   -127.00 -29.00   0.50    1.00    -- -102.00 146.00  25.69  196
 33  ω     38.00 106.00   0.50    1.00    --  110.25 -94.00  30.00  136
 34  ω     79.00 178.00   0.50    1.00    --  110.25 125.00 -90.00  198
 35  ω     79.00 178.00   0.50    1.00    --  110.25 125.00 120.00  198
 36  ω     38.00 133.00   0.50    1.00    --  110.25 -77.00-180.00  190
 37  ω     38.00 111.00   0.50    1.00    --  110.25-125.00-150.00  146
 38  ω     38.00 111.00   0.50    1.00    --  110.25-125.00  30.00  146
 39  ω     38.00  80.00   0.50    1.00    --  110.25 -61.00-150.00   84
 40  ω     97.00 175.00   0.50    1.00    --  110.25  15.00 120.00  156
 41  ω     98.00 178.00   0.50    1.00    --  110.25  30.00 -30.00  160
 42  ω     97.00 175.00   0.50    1.00    --  110.25  15.00   0.00  156
 43  ω     97.00 175.00   0.50    1.00    --  110.25  15.00  60.00  156
 44  ω     79.00 178.00   0.50    1.00    --  110.25 125.00  30.00  198
 45  ω     38.00  80.00   0.50    1.00    --  110.25 -61.00 -60.00   84
 46  ω     38.00  80.00   0.50    1.00    --  110.25 -61.00  60.00   84
 47  ω     38.00 106.00   0.50    1.00    --  110.25 -94.00-180.00  136
 48  ω     52.00  79.00   0.50    1.00    --  110.25-125.00  90.00   54
 49  ω     38.00  71.00   0.50    1.00    --  110.25 -61.00-180.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679567000
_diffrn_orient_matrix_UB_12      -0.0815621000
_diffrn_orient_matrix_UB_13      0.0996690000
_diffrn_orient_matrix_UB_21      0.0695467000
_diffrn_orient_matrix_UB_22      0.0625300000
_diffrn_orient_matrix_UB_23      0.0791539000
_diffrn_orient_matrix_UB_31      -0.1409226000
_diffrn_orient_matrix_UB_32      0.1270309000
_diffrn_orient_matrix_UB_33      -0.0066727000
_diffrn_oxdiff_digest_frames     
;
011bc12fa4b1f890b2f85c9aff8b0e6b2200039d888
;
_diffrn_oxdiff_digest_hkl        
;
013de6ed44d2dbbaed44177dedb9eb1dd1b52f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4097
_reflns_number_total             4448
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.385
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.034
_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)+(0.1143P)²+1.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1557
_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, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C9(H9), C4(H4), C10(H10)
2.d X=CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.34001(3) 0.25745(3) 0.68595(2) 0.02399(15) Uani 1 1 d . . . . .
O3 O 0.4584(4) 0.2719(3) 0.5344(3) 0.0277(6) Uani 1 1 d . . . . .
O1 O 0.2908(4) 0.2876(3) 0.8499(3) 0.0305(7) Uani 1 1 d . . . . .
O5 O 0.1968(4) 0.4774(3) 0.6315(3) 0.0311(7) Uani 1 1 d . . . . .
H5A H 0.2524 0.5333 0.6086 0.047 Uiso 1 1 d GR . . . .
H5B H 0.1483 0.5084 0.6883 0.047 Uiso 1 1 d GR . . . .
O4 O 0.6527(4) 0.3340(4) 0.4489(3) 0.0335(7) Uani 1 1 d . . . . .
O2 O 0.3477(4) 0.3929(4) 0.9765(3) 0.0401(8) Uani 1 1 d . . . . .
N1 N 0.4980(4) 0.3429(4) 0.7151(3) 0.0254(8) Uani 1 1 d . . . . .
N3 N 0.5473(4) -0.0347(4) 0.8025(3) 0.0290(8) Uani 1 1 d . . . . .
N2 N 0.4141(4) -0.0348(4) 0.6701(3) 0.0288(8) Uani 1 1 d . . . . .
O6 O 0.0121(5) 0.5942(5) 0.7927(4) 0.0565(11) Uani 1 1 d . . . . .
C6 C 0.5970(5) 0.3657(4) 0.6352(4) 0.0250(9) Uani 1 1 d . . . . .
C2 C 0.4940(5) 0.3846(5) 0.8118(4) 0.0276(9) Uani 1 1 d . . . . .
C1 C 0.3678(5) 0.3549(5) 0.8873(4) 0.0298(9) Uani 1 1 d . . . . .
C12 C 0.2082(5) 0.1682(5) 0.6003(4) 0.0297(10) Uani 1 1 d . . . . .
C8 C 0.4475(5) 0.0530(5) 0.7262(4) 0.0268(9) Uani 1 1 d . . . . .
C11 C 0.3063(5) 0.0246(5) 0.5809(4) 0.0320(10) Uani 1 1 d . . . . .
H11A H 0.2448 -0.0398 0.5803 0.038 Uiso 1 1 calc R . . . .
H11B H 0.3587 0.0360 0.5086 0.038 Uiso 1 1 calc R . . . .
C15 C 0.6226(6) 0.0082(5) 0.8812(4) 0.0343(11) Uani 1 1 d . . . . .
H15A H 0.6482 -0.0700 0.9463 0.041 Uiso 1 1 calc R . . . .
H15B H 0.5530 0.0911 0.9066 0.041 Uiso 1 1 calc R . . . .
C5 C 0.7034(5) 0.4279(5) 0.6518(4) 0.0288(9) Uani 1 1 d . . . . .
H5 H 0.7749 0.4423 0.5957 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1450(5) 0.1843(5) 0.7046(4) 0.0302(10) Uani 1 1 d . . . . .
C3 C 0.5964(5) 0.4502(5) 0.8327(4) 0.0295(9) Uani 1 1 d . . . . .
H3 H 0.5930 0.4815 0.9006 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5740(6) -0.1744(5) 0.7912(4) 0.0333(10) Uani 1 1 d . . . . .
H9 H 0.6391 -0.2552 0.8350 0.040 Uiso 1 1 calc R . . . .
C7 C 0.5701(5) 0.3207(5) 0.5311(4) 0.0272(9) Uani 1 1 d . . . . .
C4 C 0.7045(5) 0.4697(5) 0.7527(4) 0.0303(10) Uani 1 1 d . . . . .
H4 H 0.7783 0.5110 0.7666 0.036 Uiso 1 1 calc R . . . .
C10 C 0.4921(6) -0.1755(5) 0.7080(4) 0.0345(10) Uani 1 1 d . . . . .
H10 H 0.4881 -0.2557 0.6805 0.041 Uiso 1 1 calc R . . . .
C14 C 0.1355(6) 0.2638(5) 0.4958(4) 0.0364(11) Uani 1 1 d . . . . .
H14A H 0.0756 0.3550 0.5127 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.0716 0.2189 0.4663 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.2124 0.2793 0.4408 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.7621(6) 0.0461(5) 0.8373(5) 0.0392(12) Uani 1 1 d . . . . .
C19 C 0.0550(7) 0.6607(6) 0.8485(5) 0.0474(13) Uani 1 1 d . . . . .
C21 C -0.0113(8) 0.6815(7) 0.9608(6) 0.0531(15) Uani 1 1 d . . . . .
H21A H -0.1038 0.6543 0.9712 0.080 Uiso 1 1 calc GR . . . .
H21B H -0.0322 0.7814 0.9660 0.080 Uiso 1 1 calc GR . . . .
H21C H 0.0591 0.6223 1.0182 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.8169(7) 0.0346(7) 0.7361(6) 0.0556(16) Uani 1 1 d . . . . .
H17A H 0.9059 0.0588 0.7125 0.067 Uiso 1 1 calc R . . . .
H17B H 0.7670 0.0020 0.6875 0.067 Uiso 1 1 calc R . . . .
C18 C 0.8326(8) 0.0960(7) 0.9190(7) 0.0605(19) Uani 1 1 d . . . . .
H18A H 0.7595 0.1748 0.9454 0.091 Uiso 1 1 calc GR . . . .
H18B H 0.9166 0.1281 0.8837 0.091 Uiso 1 1 calc GR . . . .
H18C H 0.8682 0.0180 0.9817 0.091 Uiso 1 1 calc GR . . . .
C20 C 0.1785(8) 0.7265(8) 0.8095(6) 0.0612(18) Uani 1 1 d . . . . .
H20A H 0.2170 0.7027 0.7378 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.2586 0.6899 0.8635 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.1405 0.8298 0.8016 0.092 Uiso 1 1 calc GR . . . .
H13A H 0.055(9) 0.268(8) 0.705(6) 0.06(2) Uiso 1 1 d . . . . .
H13B H 0.173(8) 0.090(8) 0.767(6) 0.053(19) Uiso 1 1 d . . . . .


_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 O3 2.107(3) . ?
Ru1 O1 2.107(3) . ?
Ru1 O5 2.220(3) . ?
Ru1 N1 2.011(4) . ?
Ru1 C12 2.171(4) . ?
Ru1 C8 1.981(5) . ?
Ru1 C13 2.152(4) . ?
O3 C7 1.280(6) . ?
O1 C1 1.290(6) . ?
O5 H5A 0.8701 . ?
O5 H5B 0.8701 . ?
O4 C7 1.241(6) . ?
O2 C1 1.224(6) . ?
N1 C6 1.339(6) . ?
N1 C2 1.340(6) . ?
N3 C8 1.360(6) . ?
N3 C15 1.445(6) . ?
N3 C9 1.387(6) . ?
N2 C8 1.345(6) . ?
N2 C11 1.462(6) . ?
N2 C10 1.388(6) . ?
O6 C19 1.215(7) . ?
C6 C5 1.375(6) . ?
C6 C7 1.510(6) . ?
C2 C1 1.517(7) . ?
C2 C3 1.384(7) . ?
C12 C11 1.522(7) . ?
C12 C13 1.399(7) . ?
C12 C14 1.513(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.507(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(7) . ?
C13 H13A 1.00(7) . ?
C13 H13B 1.07(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.333(7) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.330(9) . ?
C16 C18 1.489(8) . ?
C19 C21 1.508(9) . ?
C19 C20 1.503(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O3 Ru1 O5 89.94(13) . . ?
O3 Ru1 C12 83.49(16) . . ?
O3 Ru1 C13 121.06(16) . . ?
O1 Ru1 O3 154.49(13) . . ?
O1 Ru1 O5 87.40(13) . . ?
O1 Ru1 C12 121.97(16) . . ?
O1 Ru1 C13 84.28(16) . . ?
N1 Ru1 O3 76.95(14) . . ?
N1 Ru1 O1 77.58(14) . . ?
N1 Ru1 O5 87.27(14) . . ?
N1 Ru1 C12 160.44(19) . . ?
N1 Ru1 C13 161.66(19) . . ?
C12 Ru1 O5 92.86(15) . . ?
C8 Ru1 O3 90.34(16) . . ?
C8 Ru1 O1 95.59(16) . . ?
C8 Ru1 O5 172.36(15) . . ?
C8 Ru1 N1 100.23(17) . . ?
C8 Ru1 C12 79.59(18) . . ?
C8 Ru1 C13 84.12(19) . . ?
C13 Ru1 O5 89.20(16) . . ?
C13 Ru1 C12 37.75(19) . . ?
C7 O3 Ru1 116.1(3) . . ?
C1 O1 Ru1 115.8(3) . . ?
Ru1 O5 H5A 109.4 . . ?
Ru1 O5 H5B 109.4 . . ?
H5A O5 H5B 104.5 . . ?
C6 N1 Ru1 119.5(3) . . ?
C6 N1 C2 121.9(4) . . ?
C2 N1 Ru1 118.5(3) . . ?
C8 N3 C15 126.3(4) . . ?
C8 N3 C9 110.1(4) . . ?
C9 N3 C15 123.6(4) . . ?
C8 N2 C11 119.2(4) . . ?
C8 N2 C10 112.0(4) . . ?
C10 N2 C11 128.8(4) . . ?
N1 C6 C5 120.6(4) . . ?
N1 C6 C7 111.7(4) . . ?
C5 C6 C7 127.6(4) . . ?
N1 C2 C1 112.8(4) . . ?
N1 C2 C3 120.2(4) . . ?
C3 C2 C1 127.0(4) . . ?
O1 C1 C2 114.9(4) . . ?
O2 C1 O1 125.6(5) . . ?
O2 C1 C2 119.5(4) . . ?
C11 C12 Ru1 107.5(3) . . ?
C13 C12 Ru1 70.4(3) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 C14 121.2(4) . . ?
C14 C12 Ru1 114.9(3) . . ?
C14 C12 C11 112.9(4) . . ?
N3 C8 Ru1 138.4(3) . . ?
N2 C8 Ru1 117.2(3) . . ?
N2 C8 N3 104.3(4) . . ?
N2 C11 C12 108.4(4) . . ?
N2 C11 H11A 110.0 . . ?
N2 C11 H11B 110.0 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N3 C15 H15A 108.6 . . ?
N3 C15 H15B 108.6 . . ?
N3 C15 C16 114.8(4) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C4 C5 H5 120.5 . . ?
Ru1 C13 H13A 109(4) . . ?
Ru1 C13 H13B 105(4) . . ?
C12 C13 Ru1 71.9(3) . . ?
C12 C13 H13A 116(4) . . ?
C12 C13 H13B 115(4) . . ?
H13A C13 H13B 126(6) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
N3 C9 H9 126.0 . . ?
C10 C9 N3 107.9(4) . . ?
C10 C9 H9 126.0 . . ?
O3 C7 C6 115.7(4) . . ?
O4 C7 O3 124.2(4) . . ?
O4 C7 C6 120.0(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
N2 C10 H10 127.2 . . ?
C9 C10 N2 105.7(4) . . ?
C9 C10 H10 127.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 C15 123.1(5) . . ?
C17 C16 C18 123.8(6) . . ?
C18 C16 C15 113.1(6) . . ?
O6 C19 C21 122.2(6) . . ?
O6 C19 C20 121.8(6) . . ?
C20 C19 C21 116.0(6) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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 O3 C7 O4 178.8(3) . . . . ?
Ru1 O3 C7 C6 -2.1(5) . . . . ?
Ru1 O1 C1 O2 173.7(4) . . . . ?
Ru1 O1 C1 C2 -7.3(5) . . . . ?
Ru1 N1 C6 C5 178.0(3) . . . . ?
Ru1 N1 C6 C7 0.2(5) . . . . ?
Ru1 N1 C2 C1 1.7(5) . . . . ?
Ru1 N1 C2 C3 -176.8(3) . . . . ?
Ru1 C12 C11 N2 29.7(5) . . . . ?
N1 C6 C5 C4 -1.3(7) . . . . ?
N1 C6 C7 O3 1.3(6) . . . . ?
N1 C6 C7 O4 -179.6(4) . . . . ?
N1 C2 C1 O1 3.9(6) . . . . ?
N1 C2 C1 O2 -177.1(4) . . . . ?
N1 C2 C3 C4 -1.1(7) . . . . ?
N3 C15 C16 C17 -3.3(7) . . . . ?
N3 C15 C16 C18 177.3(4) . . . . ?
N3 C9 C10 N2 -0.8(6) . . . . ?
C6 N1 C2 C1 176.9(4) . . . . ?
C6 N1 C2 C3 -1.7(7) . . . . ?
C6 C5 C4 C3 -1.4(7) . . . . ?
C2 N1 C6 C5 2.9(7) . . . . ?
C2 N1 C6 C7 -174.9(4) . . . . ?
C2 C3 C4 C5 2.6(7) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
C8 N3 C15 C16 -85.1(6) . . . . ?
C8 N3 C9 C10 0.2(6) . . . . ?
C8 N2 C11 C12 -22.8(6) . . . . ?
C8 N2 C10 C9 1.1(6) . . . . ?
C11 N2 C8 Ru1 2.4(6) . . . . ?
C11 N2 C8 N3 179.2(4) . . . . ?
C11 N2 C10 C9 -179.1(5) . . . . ?
C11 C12 C13 Ru1 99.2(4) . . . . ?
C15 N3 C8 Ru1 -6.9(8) . . . . ?
C15 N3 C8 N2 177.4(4) . . . . ?
C15 N3 C9 C10 -176.8(5) . . . . ?
C5 C6 C7 O3 -176.3(4) . . . . ?
C5 C6 C7 O4 2.8(7) . . . . ?
C13 C12 C11 N2 -47.4(6) . . . . ?
C3 C2 C1 O1 -177.7(4) . . . . ?
C3 C2 C1 O2 1.3(7) . . . . ?
C9 N3 C8 Ru1 176.2(4) . . . . ?
C9 N3 C8 N2 0.5(5) . . . . ?
C9 N3 C15 C16 91.5(6) . . . . ?
C7 C6 C5 C4 176.1(4) . . . . ?
C10 N2 C8 Ru1 -177.8(3) . . . . ?
C10 N2 C8 N3 -1.0(5) . . . . ?
C10 N2 C11 C12 157.4(5) . . . . ?
C14 C12 C11 N2 157.5(4) . . . . ?
C14 C12 C13 Ru1 -107.9(4) . . . . ?

_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 2.977
_oxdiff_exptl_absorpt_empirical_full_min 0.341
####################################################################### 
# 
# 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_ba43_lt2_auto
_database_code_depnum_ccdc_archive 'CCDC 2468882'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H21 N5 O4 Ru, 2(H2 O)'
_chemical_formula_sum            'C19 H25 N5 O6 Ru'
_chemical_formula_weight         520.51
_chemical_melting_point          ?
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2408(2)
_cell_length_b                   10.3384(3)
_cell_length_c                   14.7449(4)
_cell_angle_alpha                109.197(2)
_cell_angle_beta                 91.635(2)
_cell_angle_gamma                112.158(2)
_cell_volume                     1081.90(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16955
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      31.0850
_cell_measurement_theta_min      2.1970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.095
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23445
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.931
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  69.00   0.50    1.00    --   -6.10  19.00  60.00  150
  2  ω    -24.00  67.00   0.50    1.00    --   -6.10  66.00 166.00  182
  3  ω     -6.00  69.00   0.50    1.00    --   -6.10  19.00 -60.00  150
  4  ω     -6.00  69.00   0.50    1.00    --   -6.10  19.00-180.00  150
  5  ω    -18.00  38.00   0.50    1.00    --    4.46 -99.00 -60.00  112
  6  ω    -18.00  28.00   0.50    1.00    --    4.46 -99.00  90.00   92
  7  ω    -18.00  27.00   0.50    1.00    --   -6.10 -99.00 120.00   90
  8  ω    -79.00  12.00   0.50    1.00    --   -6.10 -66.00  31.00  182
  9  ω    -18.00  27.00   0.50    1.00    --   -6.10 -99.00   0.00   90
 10  ω    -18.00  27.00   0.50    1.00    --   -6.10 -99.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0030856000
_diffrn_orient_matrix_UB_12      -0.0698935000
_diffrn_orient_matrix_UB_13      -0.0058731000
_diffrn_orient_matrix_UB_21      -0.0478053000
_diffrn_orient_matrix_UB_22      -0.0044154000
_diffrn_orient_matrix_UB_23      0.0389162000
_diffrn_orient_matrix_UB_31      -0.0813198000
_diffrn_orient_matrix_UB_32      -0.0378987000
_diffrn_orient_matrix_UB_33      -0.0335716000
_diffrn_oxdiff_digest_frames     
;
01dd2e82534bcdbdc0d2880030fd34bd9f00028ad3a
;
_diffrn_oxdiff_digest_hkl        
;
016352e3b980c106342f1a03709bdc9d27bc2d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5057
_reflns_number_total             5671
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.061
_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)+(0.0409P)²+0.9049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0804
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C17(H17), C9(H9), C10(H10), C18(H18), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.23618(2) 0.37881(2) 0.70055(2) 0.01695(6) Uani 1 1 d . . . . .
H5A H 0.366(6) -0.088(5) 0.776(3) 0.073(13) Uiso 1 1 d . . . . .
O1 O 0.2759(2) 0.17887(17) 0.65507(11) 0.0203(3) Uani 1 1 d . . . . .
O3 O 0.2160(2) 0.56892(18) 0.80550(11) 0.0230(3) Uani 1 1 d . . . . .
H6A H 0.717(4) 0.094(4) 1.004(3) 0.041(9) Uiso 1 1 d . . . . .
O2 O 0.3022(2) 0.00641(18) 0.70605(12) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.2624(2) 0.3460(2) 0.82535(13) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.5212(2) 0.5058(2) 0.72650(13) 0.0191(3) Uani 1 1 d . . . . .
H6B H 0.604(5) -0.028(4) 0.918(3) 0.047(10) Uiso 1 1 d . . . . .
O4 O 0.2191(3) 0.6747(2) 0.96520(14) 0.0402(5) Uani 1 1 d . . . . .
N2 N -0.1661(2) 0.1917(2) 0.70459(14) 0.0226(4) Uani 1 1 d . . . . .
O5 O 0.4062(3) -0.1338(3) 0.81099(18) 0.0453(5) Uani 1 1 d . . . . .
H5B H 0.313(7) -0.226(6) 0.811(4) 0.112(19) Uiso 1 1 d . . . . .
N5 N 0.7892(2) 0.6888(2) 0.76952(14) 0.0266(4) Uani 1 1 d . . . . .
N3 N -0.0910(2) 0.1820(2) 0.56588(14) 0.0266(4) Uani 1 1 d . . . . .
O6 O 0.7117(4) 0.0093(3) 0.95794(19) 0.0493(5) Uani 1 1 d . . . . .
C8 C -0.0264(3) 0.2485(2) 0.66283(15) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.2879(3) 0.1267(2) 0.72163(15) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.2852(3) 0.2228(2) 0.82302(15) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.2028(3) 0.3361(3) 0.54462(16) 0.0248(5) Uani 1 1 d . . . . .
C6 C 0.2569(3) 0.4467(3) 0.90899(15) 0.0229(4) Uani 1 1 d . . . . .
C16 C 0.6130(3) 0.6528(3) 0.75794(16) 0.0233(4) Uani 1 1 d . . . . .
H16 H 0.5615 0.7238 0.7707 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3009(3) 0.1944(3) 0.90772(17) 0.0271(5) Uani 1 1 d . . . . .
H3 H 0.3174 0.1077 0.9064 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2292(3) 0.5750(3) 0.89470(17) 0.0252(5) Uani 1 1 d . . . . .
C17 C 0.6466(3) 0.4464(3) 0.71781(19) 0.0283(5) Uani 1 1 d . . . . .
H17 H 0.6207 0.3423 0.6965 0.034 Uiso 1 1 calc R . . . .
C11 C -0.1669(3) 0.2318(3) 0.80988(17) 0.0289(5) Uani 1 1 d . . . . .
H11A H -0.1004 0.1872 0.8363 0.043 Uiso 1 1 calc GR . . . .
H11B H -0.2899 0.1937 0.8210 0.043 Uiso 1 1 calc GR . . . .
H11C H -0.1110 0.3413 0.8425 0.043 Uiso 1 1 calc GR . . . .
C9 C -0.3159(3) 0.0903(3) 0.63406(18) 0.0265(5) Uani 1 1 d . . . . .
H9 H -0.4301 0.0356 0.6454 0.032 Uiso 1 1 calc R . . . .
C10 C -0.2683(3) 0.0846(3) 0.54733(18) 0.0315(5) Uani 1 1 d . . . . .
H10 H -0.3420 0.0252 0.4852 0.038 Uiso 1 1 calc R . . . .
C18 C 0.8130(3) 0.5586(3) 0.74419(19) 0.0314(5) Uani 1 1 d . . . . .
H18 H 0.9229 0.5485 0.7448 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2919(4) 0.2962(3) 0.99446(18) 0.0342(6) Uani 1 1 d . . . . .
H4 H 0.3006 0.2786 1.0533 0.041 Uiso 1 1 calc R . . . .
C5 C 0.2703(3) 0.4232(3) 0.99570(17) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.2648 0.4932 1.0551 0.037 Uiso 1 1 calc R . . . .
C12 C 0.0280(3) 0.2012(3) 0.49552(17) 0.0309(5) Uani 1 1 d . . . . .
H12A H -0.0288 0.2157 0.4418 0.037 Uiso 1 1 calc R . . . .
H12B H 0.0508 0.1099 0.4674 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3570(3) 0.3190(3) 0.49823(17) 0.0305(5) Uani 1 1 d . . . . .
H15A H 0.4667 0.4077 0.5330 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.3370 0.3085 0.4299 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.3680 0.2294 0.5015 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.2019(3) 0.4754(3) 0.59602(18) 0.0279(5) Uani 1 1 d . . . . .
H14A H 0.090(4) 0.484(3) 0.598(2) 0.034 Uiso 1 1 d R . . . .
H14B H 0.306(4) 0.574(3) 0.602(2) 0.034 Uiso 1 1 d R . . . .
C19 C 0.9301(4) 0.8409(3) 0.8058(2) 0.0463(7) Uani 1 1 d . . . . .
H19A H 0.9867 0.8619 0.7516 0.069 Uiso 1 1 calc GR . . . .
H19B H 1.0192 0.8494 0.8554 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.8788 0.9134 0.8346 0.069 Uiso 1 1 calc GR . . . .


_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 2.1075(15) . ?
Ru1 O3 2.1324(16) . ?
Ru1 N1 1.9977(18) . ?
Ru1 N4 2.1630(17) . ?
Ru1 C8 2.012(2) . ?
Ru1 C13 2.182(2) . ?
Ru1 C14 2.157(2) . ?
O1 C1 1.283(3) . ?
O3 C7 1.296(3) . ?
O2 C1 1.240(3) . ?
N1 C2 1.346(3) . ?
N1 C6 1.342(3) . ?
N4 C16 1.322(3) . ?
N4 C17 1.378(3) . ?
O4 C7 1.231(3) . ?
N2 C8 1.348(3) . ?
N2 C11 1.470(3) . ?
N2 C9 1.392(3) . ?
O5 H5A 0.94(5) . ?
O5 H5B 0.97(6) . ?
N5 C16 1.346(3) . ?
N5 C18 1.365(3) . ?
N5 C19 1.463(3) . ?
N3 C8 1.354(3) . ?
N3 C10 1.382(3) . ?
N3 C12 1.457(3) . ?
O6 H6A 0.90(4) . ?
O6 H6B 0.92(4) . ?
C1 C2 1.505(3) . ?
C2 C3 1.387(3) . ?
C13 C12 1.518(3) . ?
C13 C15 1.501(3) . ?
C13 C14 1.392(4) . ?
C6 C7 1.505(3) . ?
C6 C5 1.386(3) . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.337(4) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.96(3) . ?
C14 H14B 1.03(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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 O3 154.62(6) . . ?
O1 Ru1 N4 89.27(6) . . ?
O1 Ru1 C13 83.00(8) . . ?
O1 Ru1 C14 120.17(8) . . ?
O3 Ru1 N4 88.69(6) . . ?
O3 Ru1 C13 122.37(8) . . ?
O3 Ru1 C14 85.14(8) . . ?
N1 Ru1 O1 77.50(7) . . ?
N1 Ru1 O3 77.17(7) . . ?
N1 Ru1 N4 88.90(7) . . ?
N1 Ru1 C8 94.73(8) . . ?
N1 Ru1 C13 160.16(9) . . ?
N1 Ru1 C14 162.31(9) . . ?
N4 Ru1 C13 94.53(8) . . ?
C8 Ru1 O1 87.06(7) . . ?
C8 Ru1 O3 96.57(7) . . ?
C8 Ru1 N4 174.16(7) . . ?
C8 Ru1 C13 80.52(8) . . ?
C8 Ru1 C14 87.43(9) . . ?
C14 Ru1 N4 90.50(8) . . ?
C14 Ru1 C13 37.42(10) . . ?
C1 O1 Ru1 115.71(13) . . ?
C7 O3 Ru1 115.34(14) . . ?
C2 N1 Ru1 118.79(14) . . ?
C6 N1 Ru1 119.44(16) . . ?
C6 N1 C2 121.77(19) . . ?
C16 N4 Ru1 128.99(15) . . ?
C16 N4 C17 105.34(19) . . ?
C17 N4 Ru1 125.59(15) . . ?
C8 N2 C11 126.03(18) . . ?
C8 N2 C9 110.81(19) . . ?
C9 N2 C11 123.13(19) . . ?
H5A O5 H5B 113(4) . . ?
C16 N5 C18 107.94(19) . . ?
C16 N5 C19 126.0(2) . . ?
C18 N5 C19 126.1(2) . . ?
C8 N3 C10 111.33(19) . . ?
C8 N3 C12 120.52(18) . . ?
C10 N3 C12 127.6(2) . . ?
H6A O6 H6B 104(3) . . ?
N2 C8 Ru1 139.45(16) . . ?
N2 C8 N3 104.43(17) . . ?
N3 C8 Ru1 115.80(15) . . ?
O1 C1 C2 115.42(19) . . ?
O2 C1 O1 123.8(2) . . ?
O2 C1 C2 120.79(19) . . ?
N1 C2 C1 112.43(18) . . ?
N1 C2 C3 120.7(2) . . ?
C3 C2 C1 126.9(2) . . ?
C12 C13 Ru1 108.15(14) . . ?
C15 C13 Ru1 114.13(16) . . ?
C15 C13 C12 112.5(2) . . ?
C14 C13 Ru1 70.30(13) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 C15 122.8(2) . . ?
N1 C6 C7 112.90(19) . . ?
N1 C6 C5 120.0(2) . . ?
C5 C6 C7 127.1(2) . . ?
N4 C16 N5 111.1(2) . . ?
N4 C16 H16 124.5 . . ?
N5 C16 H16 124.5 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.1(2) . . ?
C4 C3 H3 120.9 . . ?
O3 C7 C6 115.14(19) . . ?
O4 C7 O3 125.0(2) . . ?
O4 C7 C6 119.9(2) . . ?
N4 C17 H17 125.0 . . ?
C18 C17 N4 110.0(2) . . ?
C18 C17 H17 125.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C9 H9 126.6 . . ?
C10 C9 N2 106.9(2) . . ?
C10 C9 H9 126.6 . . ?
N3 C10 H10 126.7 . . ?
C9 C10 N3 106.5(2) . . ?
C9 C10 H10 126.7 . . ?
N5 C18 H18 127.2 . . ?
C17 C18 N5 105.6(2) . . ?
C17 C18 H18 127.2 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
N3 C12 C13 110.25(19) . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Ru1 C14 H14A 108.5(18) . . ?
Ru1 C14 H14B 115.2(17) . . ?
C13 C14 Ru1 72.28(13) . . ?
C13 C14 H14A 118.5(18) . . ?
C13 C14 H14B 121.9(17) . . ?
H14A C14 H14B 113(2) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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 C1 O2 176.18(16) . . . . ?
Ru1 O1 C1 C2 -4.4(2) . . . . ?
Ru1 O3 C7 O4 -179.2(2) . . . . ?
Ru1 O3 C7 C6 0.1(2) . . . . ?
Ru1 N1 C2 C1 0.3(2) . . . . ?
Ru1 N1 C2 C3 -178.88(16) . . . . ?
Ru1 N1 C6 C7 0.4(2) . . . . ?
Ru1 N1 C6 C5 178.31(17) . . . . ?
Ru1 N4 C16 N5 176.79(14) . . . . ?
Ru1 N4 C17 C18 -176.99(16) . . . . ?
Ru1 C13 C12 N3 23.0(3) . . . . ?
O1 C1 C2 N1 2.8(3) . . . . ?
O1 C1 C2 C3 -178.1(2) . . . . ?
O2 C1 C2 N1 -177.74(18) . . . . ?
O2 C1 C2 C3 1.3(3) . . . . ?
N1 C2 C3 C4 0.2(3) . . . . ?
N1 C6 C7 O3 -0.3(3) . . . . ?
N1 C6 C7 O4 179.0(2) . . . . ?
N1 C6 C5 C4 0.9(4) . . . . ?
N4 C17 C18 N5 0.1(3) . . . . ?
N2 C9 C10 N3 0.0(3) . . . . ?
C8 N2 C9 C10 -0.2(3) . . . . ?
C8 N3 C10 C9 0.2(3) . . . . ?
C8 N3 C12 C13 -18.2(3) . . . . ?
C1 C2 C3 C4 -178.8(2) . . . . ?
C2 N1 C6 C7 -179.61(18) . . . . ?
C2 N1 C6 C5 -1.7(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C6 N1 C2 C1 -179.75(18) . . . . ?
C6 N1 C2 C3 1.1(3) . . . . ?
C16 N4 C17 C18 0.0(3) . . . . ?
C16 N5 C18 C17 -0.1(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C7 C6 C5 C4 178.5(2) . . . . ?
C17 N4 C16 N5 0.0(3) . . . . ?
C11 N2 C8 Ru1 9.2(4) . . . . ?
C11 N2 C8 N3 -178.0(2) . . . . ?
C11 N2 C9 C10 178.2(2) . . . . ?
C9 N2 C8 Ru1 -172.5(2) . . . . ?
C9 N2 C8 N3 0.3(3) . . . . ?
C10 N3 C8 Ru1 174.50(17) . . . . ?
C10 N3 C8 N2 -0.3(3) . . . . ?
C10 N3 C12 C13 171.3(2) . . . . ?
C18 N5 C16 N4 0.1(3) . . . . ?
C5 C6 C7 O3 -178.1(2) . . . . ?
C5 C6 C7 O4 1.3(4) . . . . ?
C12 N3 C8 Ru1 2.6(3) . . . . ?
C12 N3 C8 N2 -172.2(2) . . . . ?
C12 N3 C10 C9 171.4(2) . . . . ?
C12 C13 C14 Ru1 100.18(19) . . . . ?
C15 C13 C12 N3 150.0(2) . . . . ?
C15 C13 C14 Ru1 -106.6(2) . . . . ?
C14 C13 C12 N3 -54.2(3) . . . . ?
C19 N5 C16 N4 -178.2(2) . . . . ?
C19 N5 C18 C17 178.2(3) . . . . ?

_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 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.584
####################################################################### 
# 
# 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_ba66_lt2_auto
_database_code_depnum_ccdc_archive 'CCDC 2468877'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H32 N4 O6 Ru, 2(C H Cl3)'
_chemical_formula_sum            'C35 H34 Cl6 N4 O6 Ru'
_chemical_formula_weight         920.43
_chemical_melting_point          ?
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9781(2)
_cell_length_b                   12.8763(2)
_cell_length_c                   15.9233(3)
_cell_angle_alpha                81.329(2)
_cell_angle_beta                 75.973(2)
_cell_angle_gamma                72.202(2)
_cell_volume                     1883.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33156
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.9120
_cell_measurement_theta_min      2.4230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.244
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.646
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  26.00   0.50    0.70    --    4.44  98.00-124.00  108
  2  ω     -5.00  80.00   0.50    0.70    --    4.44  19.00-180.00  170
  3  ω    -18.00  38.00   0.50    0.70    --    4.44 -99.00 -30.00  112
  4  ω    -22.00  37.00   0.50    0.70    --    4.44 -98.00 128.00  118
  5  ω    -67.00  27.00   0.50    0.70    --    4.44 -77.00  60.00  188
  6  ω     -5.00  69.00   0.50    0.70    --   -6.08  19.00 120.00  148
  7  ω    -39.00  26.00   0.50    0.70    --   -6.08  98.00-124.00  130
  8  ω     -5.00  69.00   0.50    0.70    --   -6.08  19.00-150.00  148
  9  ω    -22.00  27.00   0.50    0.70    --   -6.08 -98.00 128.00   98
 10  ω    -18.00  22.00   0.50    0.70    --   -6.08 -99.00   0.00   80
 11  ω    -18.00  27.00   0.50    0.70    --   -6.08 -99.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0021680000
_diffrn_orient_matrix_UB_12      -0.0080559000
_diffrn_orient_matrix_UB_13      -0.0434583000
_diffrn_orient_matrix_UB_21      -0.0598905000
_diffrn_orient_matrix_UB_22      0.0468181000
_diffrn_orient_matrix_UB_23      -0.0013576000
_diffrn_orient_matrix_UB_31      0.0472844000
_diffrn_orient_matrix_UB_32      0.0333699000
_diffrn_orient_matrix_UB_33      -0.0152394000
_diffrn_oxdiff_digest_frames     
;
012bd1403092c302bb9cd5ef730971a42200031b24b
;
_diffrn_oxdiff_digest_hkl        
;
010aa2713e630a7adecc2c92ebc2d884e9626e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8177
_reflns_number_total             9100
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9100
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.066
_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)+(0.0409P)²+0.9205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C35-Cl4
 1.76 with sigma of 0.02
 C35-Cl5
 1.76 with sigma of 0.02
 C35-Cl6
 1.76 with sigma of 0.02
 C35A-Cl4A
 1.76 with sigma of 0.02
 C35A-Cl5A
 1.76 with sigma of 0.02
 C35A-Cl6A
 1.76 with sigma of 0.02
 C34-Cl1
 1.76 with sigma of 0.02
 C34-Cl2
 1.76 with sigma of 0.02
 C34-Cl3
 1.76 with sigma of 0.02
 C34A-Cl1A
 1.76 with sigma of 0.02
 C34A-Cl2A
 1.76 with sigma of 0.02
 C34A-Cl3A
 1.76 with sigma of 0.02
 Cl4-Cl5
 2.88 with sigma of 0.03
 Cl4-Cl6
 2.88 with sigma of 0.03
 Cl5-Cl6
 2.88 with sigma of 0.03
 Cl4A-Cl5A
 2.88 with sigma of 0.03
 Cl4A-Cl6A
 2.88 with sigma of 0.03
 Cl5A-Cl6A
 2.88 with sigma of 0.03
 Cl1-Cl2
 2.88 with sigma of 0.03
 Cl1-Cl3
 2.88 with sigma of 0.03
 Cl2-Cl3
 2.88 with sigma of 0.03
 Cl1A-Cl2A
 2.88 with sigma of 0.03
 Cl1A-Cl3A
 2.88 with sigma of 0.03
 Cl2A-Cl3A
 2.88 with sigma of 0.03
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C13-C18 \\sim C13-C18A
 with sigma of 0.02
 C14-H14 \\sim C14A-H14A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C18-H18 \\sim C18A-H18A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C15-H15 \\sim C15A-H15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-H16 \\sim C16A-H16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C17-H17 \\sim C17A-H17A
 with sigma of 0.02
 C13-H14 \\sim C13-H14A
 with sigma of 0.04
 C13-H18 \\sim C13-H18A
 with sigma of 0.04
 C13-C15 \\sim C13-C15A
 with sigma of 0.04
 C13-C17 \\sim C13-C17A
 with sigma of 0.04
 C14-H15 \\sim C14A-H15A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 H14-C15 \\sim H14A-C15A
 with sigma of 0.04
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C18-H17 \\sim C18A-H17A
 with sigma of 0.04
 H18-C17 \\sim H18A-C17A
 with sigma of 0.04
 C15-H16 \\sim C15A-H16A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 H15-C16 \\sim H15A-C16A
 with sigma of 0.04
 C16-H17 \\sim C16A-H17A
 with sigma of 0.04
 H16-C17 \\sim H16A-C17A
 with sigma of 0.04
3. Rigid bond restraints
 C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35A \\sim Cl6A \\sim Cl4A \\sim Cl5A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C34A \\sim Cl1A \\sim Cl2A \\sim Cl3A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
O5 \\sim N4 \\sim O6 \\sim C35 \\sim H35 \\sim Cl6 \\sim Cl4 \\sim Cl5: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C35A \\sim H35A \\sim Cl6A \\sim Cl4A \\sim Cl5A \\sim N4A \\sim O5A \\sim O6A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O5 \\sim N4 \\sim O6 \\sim C14 \\sim H14 \\sim C18 \\sim H18 \\sim C15 \\sim
H15 \\sim C16 \\sim H16 \\sim C17 \\sim H17 \\sim C35 \\sim H35 \\sim Cl6 \\sim
Cl4 \\sim Cl5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C35A \\sim H35A \\sim Cl6A \\sim Cl4A \\sim Cl5A \\sim N4A \\sim O5A \\sim O6A
\\sim C14A \\sim H14A \\sim H15A \\sim C15A \\sim C16A \\sim H16A \\sim H17A
\\sim C17A \\sim C18A \\sim H18A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 C35, Cl6, Cl5, Cl4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35A, Cl6A, Cl5A, Cl4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, Cl1, Cl3, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34A, Cl1A, Cl2A, Cl3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N4, O6, C35, H35, Cl6, Cl4, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35A, H35A, Cl6A, Cl4A, Cl5A, N4A, O5A, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N4, O6, C14, H14, C18, H18, C15, H15, C16, H16, C17, H17, C35, H35, Cl6,
 Cl4, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35A, H35A, Cl6A, Cl4A, Cl5A, N4A, O5A, O6A, C14A, H14A, H15A, C15A, C16A,
 H16A, H17A, C17A, C18A, H18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C35A)=Sof(H35A)=Sof(Cl6A)=Sof(Cl4A)=Sof(Cl5A)=1-FVAR(1)
 Sof(C35)=Sof(H35)=Sof(Cl6)=Sof(Cl4)=Sof(Cl5)=FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=1-FVAR(2)
 Sof(C34)=Sof(H34)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(2)
 Sof(N4A)=Sof(O5A)=Sof(O6A)=1-FVAR(3)
 Sof(O5)=Sof(N4)=Sof(O6)=FVAR(3)
 Sof(C14A)=Sof(H14A)=Sof(H15A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(H17A)=
 Sof(C17A)=Sof(C18A)=Sof(H18A)=1-FVAR(4)
 Sof(C14)=Sof(H14)=Sof(C18)=Sof(H18)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C27(H27), C26(H26), C30(H30), C31(H31), C35(H35), C35A(H35A), C34(H34),
 C34A(H34A)
7.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C19(H19A,H19B), C29(H29A,H29B), C33(H33A,H33B), C28(H28A,
 H28B), C12(H12A,H12B), C32(H32A,H32B)
7.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C9(H9), C25(H25), C4(H4), C10(H10), C24(H24), C14(H14),
 C18(H18), C21(H21), C15(H15), C16(H16), C17(H17), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_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 0.02579(2) 0.81833(2) 0.72428(2) 0.01716(5) Uani 1 1 d . . . . .
O1 O -0.02907(13) 0.79380(10) 0.86242(8) 0.0221(2) Uani 1 1 d . . . . .
O3 O 0.10388(14) 0.76166(11) 0.59752(8) 0.0255(3) Uani 1 1 d . . . . .
O2 O -0.07489(15) 0.66945(11) 0.97147(8) 0.0286(3) Uani 1 1 d . . . . .
N3 N 0.30592(16) 0.80699(13) 0.79031(10) 0.0235(3) Uani 1 1 d . . . . .
O4 O 0.17528(18) 0.61089(14) 0.52586(10) 0.0425(4) Uani 1 1 d . . . . .
N1 N 0.05417(15) 0.65540(12) 0.74690(9) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.34209(16) 0.83350(13) 0.65118(10) 0.0251(3) Uani 1 1 d . . . . .
C1 C -0.03266(18) 0.69563(15) 0.89420(11) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.01938(18) 0.61166(15) 0.82867(11) 0.0217(3) Uani 1 1 d . . . . .
C11 C 0.3320(2) 0.85728(17) 0.55917(12) 0.0283(4) Uani 1 1 d . . . . .
H11A H 0.3613 0.9247 0.5364 0.034 Uiso 1 1 calc R . . . .
H11B H 0.2302 0.8720 0.5554 0.034 Uiso 1 1 calc R . . . .
C8 C 0.23998(18) 0.81514(14) 0.72254(11) 0.0210(3) Uani 1 1 d . . . . .
C27 C -0.01118(19) 0.98740(14) 0.66251(11) 0.0224(3) Uani 1 1 d . . . . .
H27 H 0.0791 1.0055 0.6300 0.027 Uiso 1 1 calc R . . . .
C26 C -0.0340(2) 0.98948(15) 0.75221(12) 0.0257(4) Uani 1 1 d . . . . .
H26 H 0.0425 1.0097 0.7713 0.031 Uiso 1 1 calc R . . . .
C20 C 0.28682(19) 0.67117(17) 0.91829(12) 0.0265(4) Uani 1 1 d . . . . .
C19 C 0.2506(2) 0.78962(17) 0.88329(12) 0.0270(4) Uani 1 1 d . . . . .
H19A H 0.1446 0.8204 0.8955 0.032 Uiso 1 1 calc R . . . .
H19B H 0.2900 0.8304 0.9146 0.032 Uiso 1 1 calc R . . . .
C30 C -0.17884(18) 0.83856(16) 0.67295(12) 0.0256(4) Uani 1 1 d . . . . .
H30 H -0.1895 0.7685 0.6595 0.031 Uiso 1 1 calc R . . . .
C6 C 0.10143(19) 0.59306(16) 0.67929(12) 0.0260(4) Uani 1 1 d . . . . .
C5 C 0.1166(2) 0.48201(18) 0.69217(15) 0.0366(5) Uani 1 1 d . . . . .
H5 H 0.1497 0.4380 0.6444 0.044 Uiso 1 1 calc R . . . .
C29 C -0.1802(2) 0.92487(17) 0.59737(12) 0.0289(4) Uani 1 1 d . . . . .
H29A H -0.2790 0.9530 0.5864 0.035 Uiso 1 1 calc R . . . .
H29B H -0.1165 0.8906 0.5448 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5808(2) 0.76400(18) 0.47053(13) 0.0323(4) Uani 1 1 d D U . . .
C31 C -0.22294(18) 0.85732(17) 0.75897(12) 0.0274(4) Uani 1 1 d . . . . .
H31 H -0.2589 0.7979 0.7967 0.033 Uiso 1 1 calc R . . . .
C7 C 0.1307(2) 0.65796(17) 0.59325(12) 0.0288(4) Uani 1 1 d . . . . .
C3 C 0.0333(2) 0.50105(16) 0.84595(13) 0.0290(4) Uani 1 1 d . . . . .
H3 H 0.0099 0.4703 0.9038 0.035 Uiso 1 1 calc R . . . .
O5 O 0.373(2) 0.309(2) 1.0951(18) 0.066(5) Uani 0.45(5) 1 d . U P A 1
C9 C 0.4440(2) 0.81809(18) 0.76137(14) 0.0315(4) Uani 1 1 d . . . . .
H9 H 0.5104 0.8143 0.7964 0.038 Uiso 1 1 calc R . . . .
C33 C -0.1784(2) 1.01800(17) 0.81366(13) 0.0328(4) Uani 1 1 d . . . . .
H33A H -0.2177 1.0987 0.8113 0.039 Uiso 1 1 calc R . . . .
H33B H -0.1647 0.9918 0.8736 0.039 Uiso 1 1 calc R . . . .
C28 C -0.1309(2) 1.02159(16) 0.61184(12) 0.0270(4) Uani 1 1 d . . . . .
H28A H -0.0970 1.0579 0.5547 0.032 Uiso 1 1 calc R . . . .
H28B H -0.2142 1.0756 0.6437 0.032 Uiso 1 1 calc R . . . .
N4 N 0.394(2) 0.328(2) 1.016(2) 0.063(4) Uani 0.45(5) 1 d . U P A 1
C25 C 0.3403(2) 0.58492(18) 0.86565(13) 0.0322(4) Uani 1 1 d . . . . .
H25 H 0.3565 0.5998 0.8043 0.039 Uiso 1 1 calc R . . . .
C4 C 0.0824(2) 0.43569(18) 0.77663(15) 0.0382(5) Uani 1 1 d . . . . .
H4 H 0.0927 0.3593 0.7869 0.046 Uiso 1 1 calc R . . . .
O6 O 0.4467(19) 0.2659(17) 0.962(2) 0.085(4) Uani 0.45(5) 1 d . U P A 1
C12 C 0.4247(2) 0.76527(18) 0.50074(13) 0.0334(4) Uani 1 1 d . . . . .
H12A H 0.4199 0.6940 0.5330 0.040 Uiso 1 1 calc R . . . .
H12B H 0.3827 0.7727 0.4491 0.040 Uiso 1 1 calc R . . . .
C10 C 0.4660(2) 0.83509(18) 0.67490(13) 0.0317(4) Uani 1 1 d . . . . .
H10 H 0.5508 0.8462 0.6368 0.038 Uiso 1 1 calc R . . . .
C24 C 0.3704(2) 0.4775(2) 0.90096(16) 0.0408(5) Uani 1 1 d . . . . .
H24 H 0.4068 0.4185 0.8649 0.049 Uiso 1 1 calc R . . . .
C32 C -0.2889(2) 0.96937(19) 0.79419(13) 0.0350(5) Uani 1 1 d . . . . .
H32A H -0.3613 0.9633 0.8482 0.042 Uiso 1 1 calc R . . . .
H32B H -0.3396 1.0202 0.7513 0.042 Uiso 1 1 calc R . . . .
C14 C 0.6093(13) 0.8443(10) 0.4041(10) 0.032(2) Uani 0.50(3) 1 d D U P B 1
H14 H 0.5325 0.8928 0.3800 0.038 Uiso 0.50(3) 1 calc DR U P B 1
C23 C 0.3458(2) 0.4587(2) 0.99085(18) 0.0471(7) Uani 1 1 d . . . . .
C18 C 0.6997(13) 0.6933(14) 0.5004(13) 0.035(2) Uani 0.50(3) 1 d D U P B 1
H18 H 0.6848 0.6374 0.5449 0.041 Uiso 0.50(3) 1 calc DR U P B 1
C21 C 0.2649(2) 0.6482(2) 1.00859(13) 0.0400(5) Uani 1 1 d . . . . .
H21 H 0.2294 0.7068 1.0451 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7458(14) 0.8540(11) 0.3736(9) 0.041(2) Uani 0.50(3) 1 d D U P B 1
H15 H 0.7613 0.9116 0.3308 0.049 Uiso 0.50(3) 1 calc DR U P B 1
C16 C 0.8622(11) 0.7811(11) 0.4040(9) 0.037(2) Uani 0.50(3) 1 d D U P B 1
H16 H 0.9570 0.7869 0.3807 0.044 Uiso 0.50(3) 1 calc DR U P B 1
C17 C 0.8386(11) 0.7009(11) 0.4678(10) 0.039(2) Uani 0.50(3) 1 d D U P B 1
H17 H 0.9169 0.6509 0.4897 0.047 Uiso 0.50(3) 1 calc DR U P B 1
C22 C 0.2939(2) 0.5426(3) 1.04497(15) 0.0497(7) Uani 1 1 d . . . . .
H22 H 0.2786 0.5274 1.1063 0.060 Uiso 1 1 calc R . . . .
C35 C -0.2463(7) 0.8550(6) 1.0845(5) 0.0410(14) Uani 0.558(5) 1 d D U P C 1
H35 H -0.2128 0.8002 1.0401 0.049 Uiso 0.558(5) 1 calc R U P C 1
Cl6 Cl -0.35595(18) 0.80478(17) 1.17820(11) 0.0584(5) Uani 0.558(5) 1 d D U P C
1
Cl4 Cl -0.09502(19) 0.8714(2) 1.1137(2) 0.0691(7) Uani 0.558(5) 1 d D U P C 1
Cl5 Cl -0.3489(5) 0.9793(4) 1.0403(3) 0.0721(12) Uani 0.558(5) 1 d D U P C 1
C35A C -0.2225(12) 0.8845(9) 1.0760(7) 0.064(3) Uani 0.442(5) 1 d D U P C 2
H35A H -0.2005 0.8196 1.0423 0.076 Uiso 0.442(5) 1 calc R U P C 2
Cl6A Cl -0.2946(7) 0.8501(4) 1.18322(17) 0.137(3) Uani 0.442(5) 1 d D U P C 2
Cl4A Cl -0.0647(3) 0.9239(4) 1.0612(3) 0.0914(17) Uani 0.442(5) 1 d D U P C 2
Cl5A Cl -0.3525(3) 0.9885(4) 1.0364(2) 0.0329(7) Uani 0.442(5) 1 d D U P C 2
C34 C 0.3376(10) 0.5819(6) 0.3387(5) 0.0422(18) Uani 0.551(16) 1 d D U P D 3
H34 H 0.2660 0.5979 0.3944 0.051 Uiso 0.551(16) 1 calc R . P D 3
Cl1 Cl 0.5147(4) 0.5305(3) 0.3607(3) 0.0614(9) Uani 0.551(16) 1 d D U P D 3
Cl2 Cl 0.3012(5) 0.4793(3) 0.2887(2) 0.0514(8) Uani 0.551(16) 1 d D U P D 3
Cl3 Cl 0.3256(10) 0.7047(4) 0.2685(4) 0.197(4) Uani 0.551(16) 1 d D U P D 3
C34A C 0.3286(17) 0.5903(12) 0.3390(12) 0.090(5) Uani 0.449(16) 1 d D U P D 4
H34A H 0.2669 0.6022 0.3983 0.108 Uiso 0.449(16) 1 calc R . P D 4
Cl1A Cl 0.5049(6) 0.5450(6) 0.3485(4) 0.0789(16) Uani 0.449(16) 1 d D U P D 4
Cl2A Cl 0.2778(11) 0.4998(9) 0.2946(5) 0.108(2) Uani 0.449(16) 1 d D U P D 4
Cl3A Cl 0.2985(7) 0.7092(4) 0.2786(4) 0.0867(16) Uani 0.449(16) 1 d D U P D 4
N4A N 0.3736(14) 0.3539(13) 1.0372(9) 0.045(2) Uani 0.55(5) 1 d . U P A 2
O5A O 0.337(2) 0.3446(15) 1.1179(9) 0.055(3) Uani 0.55(5) 1 d . U P A 2
O6A O 0.4325(11) 0.2734(9) 0.9930(14) 0.060(3) Uani 0.55(5) 1 d . U P A 2
C14A C 0.6339(16) 0.8391(14) 0.4070(10) 0.048(3) Uani 0.50(3) 1 d D U P B 2
H14A H 0.563(4) 0.900(3) 0.388(4) 0.073(17) Uiso 0.50(3) 1 d D U P B 2
H15A H 0.811(5) 0.882(4) 0.343(3) 0.077(16) Uiso 0.50(3) 1 d D U P B 2
C15A C 0.7782(15) 0.8285(15) 0.3835(9) 0.046(3) Uani 0.50(3) 1 d D U P B 2
C16A C 0.8740(12) 0.7491(16) 0.4268(11) 0.047(3) Uani 0.50(3) 1 d D U P B 2
H16A H 0.971(3) 0.727(4) 0.393(3) 0.047(12) Uiso 0.50(3) 1 d D U P B 2
H17A H 0.884(3) 0.613(3) 0.515(3) 0.039(11) Uiso 0.50(3) 1 d D U P B 2
C17A C 0.8236(12) 0.6773(14) 0.4903(11) 0.045(2) Uani 0.50(3) 1 d D U P B 2
C18A C 0.6786(13) 0.6823(15) 0.5106(13) 0.037(2) Uani 0.50(3) 1 d D U P B 2
H18A H 0.644(4) 0.633(3) 0.552(3) 0.041(12) Uiso 0.50(3) 1 d D U P B 2


_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 2.1332(12) . ?
Ru1 O3 2.1325(12) . ?
Ru1 N1 2.0173(15) . ?
Ru1 C8 2.1185(16) . ?
Ru1 C27 2.2095(17) . ?
Ru1 C26 2.1849(18) . ?
Ru1 C30 2.3075(17) . ?
Ru1 C31 2.3182(17) . ?
O1 C1 1.297(2) . ?
O3 C7 1.288(2) . ?
O2 C1 1.231(2) . ?
N3 C8 1.370(2) . ?
N3 C19 1.458(2) . ?
N3 C9 1.387(2) . ?
O4 C7 1.231(2) . ?
N1 C2 1.346(2) . ?
N1 C6 1.345(2) . ?
N2 C11 1.472(2) . ?
N2 C8 1.375(2) . ?
N2 C10 1.384(2) . ?
C1 C2 1.504(2) . ?
C2 C3 1.379(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.539(3) . ?
C27 H27 1.0000 . ?
C27 C26 1.394(3) . ?
C27 C28 1.520(2) . ?
C26 H26 1.0000 . ?
C26 C33 1.507(3) . ?
C20 C19 1.507(3) . ?
C20 C25 1.387(3) . ?
C20 C21 1.401(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C30 H30 1.0000 . ?
C30 C29 1.510(3) . ?
C30 C31 1.368(3) . ?
C6 C5 1.380(3) . ?
C6 C7 1.507(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.393(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.537(3) . ?
C13 C12 1.511(3) . ?
C13 C14 1.405(8) . ?
C13 C18 1.395(9) . ?
C13 C14A 1.414(10) . ?
C13 C18A 1.392(9) . ?
C31 H31 1.0000 . ?
C31 C32 1.521(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
O5 N4 1.231(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.336(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.533(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N4 O6 1.176(17) . ?
N4 C23 1.61(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(3) . ?
C4 H4 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 H10 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.389(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.368(9) . ?
C23 C22 1.378(4) . ?
C23 N4A 1.419(13) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(9) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C35 H35 1.0000 . ?
C35 Cl6 1.787(7) . ?
C35 Cl4 1.762(6) . ?
C35 Cl5 1.764(8) . ?
C35A H35A 1.0000 . ?
C35A Cl6A 1.733(11) . ?
C35A Cl4A 1.750(10) . ?
C35A Cl5A 1.718(11) . ?
C34 H34 1.0000 . ?
C34 Cl1 1.789(8) . ?
C34 Cl2 1.806(7) . ?
C34 Cl3 1.783(8) . ?
C34A H34A 1.0000 . ?
C34A Cl1A 1.713(15) . ?
C34A Cl2A 1.702(15) . ?
C34A Cl3A 1.665(14) . ?
N4A O5A 1.246(11) . ?
N4A O6A 1.249(12) . ?
C14A H14A 0.948(18) . ?
C14A C15A 1.365(10) . ?
C15A H15A 0.954(18) . ?
C15A C16A 1.395(10) . ?
C16A H16A 0.962(18) . ?
C16A C17A 1.373(10) . ?
C17A H17A 0.962(18) . ?
C17A C18A 1.387(9) . ?
C18A H18A 0.927(18) . ?

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 C27 118.86(6) . . ?
O1 Ru1 C26 82.23(6) . . ?
O1 Ru1 C30 107.30(6) . . ?
O1 Ru1 C31 74.59(6) . . ?
O3 Ru1 O1 152.96(5) . . ?
O3 Ru1 C27 88.17(6) . . ?
O3 Ru1 C26 124.76(6) . . ?
O3 Ru1 C30 75.39(6) . . ?
O3 Ru1 C31 109.34(6) . . ?
N1 Ru1 O1 76.37(5) . . ?
N1 Ru1 O3 76.70(5) . . ?
N1 Ru1 C8 96.74(6) . . ?
N1 Ru1 C27 163.38(6) . . ?
N1 Ru1 C26 158.52(7) . . ?
N1 Ru1 C30 90.60(6) . . ?
N1 Ru1 C31 93.04(6) . . ?
C8 Ru1 O1 93.64(6) . . ?
C8 Ru1 O3 87.09(6) . . ?
C8 Ru1 C27 89.19(6) . . ?
C8 Ru1 C26 86.38(7) . . ?
C8 Ru1 C30 158.93(7) . . ?
C8 Ru1 C31 162.49(7) . . ?
C27 Ru1 C30 78.81(7) . . ?
C27 Ru1 C31 85.45(7) . . ?
C26 Ru1 C27 36.98(7) . . ?
C26 Ru1 C30 93.99(7) . . ?
C26 Ru1 C31 79.32(7) . . ?
C30 Ru1 C31 34.40(7) . . ?
C1 O1 Ru1 116.11(11) . . ?
C7 O3 Ru1 116.19(11) . . ?
C8 N3 C19 129.21(14) . . ?
C8 N3 C9 111.50(15) . . ?
C9 N3 C19 119.29(15) . . ?
C2 N1 Ru1 119.63(12) . . ?
C6 N1 Ru1 119.16(12) . . ?
C6 N1 C2 121.13(16) . . ?
C8 N2 C11 129.38(15) . . ?
C8 N2 C10 111.38(15) . . ?
C10 N2 C11 119.12(15) . . ?
O1 C1 C2 114.89(14) . . ?
O2 C1 O1 124.65(17) . . ?
O2 C1 C2 120.46(16) . . ?
N1 C2 C1 112.55(15) . . ?
N1 C2 C3 121.02(17) . . ?
C3 C2 C1 126.42(16) . . ?
N2 C11 H11A 108.6 . . ?
N2 C11 H11B 108.6 . . ?
N2 C11 C12 114.60(16) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
N3 C8 Ru1 129.66(12) . . ?
N3 C8 N2 103.02(14) . . ?
N2 C8 Ru1 126.97(12) . . ?
Ru1 C27 H27 113.6 . . ?
C26 C27 Ru1 70.55(10) . . ?
C26 C27 H27 113.6 . . ?
C26 C27 C28 124.06(16) . . ?
C28 C27 Ru1 114.17(12) . . ?
C28 C27 H27 113.6 . . ?
Ru1 C26 H26 113.7 . . ?
C27 C26 Ru1 72.47(11) . . ?
C27 C26 H26 113.7 . . ?
C27 C26 C33 125.78(17) . . ?
C33 C26 Ru1 109.87(13) . . ?
C33 C26 H26 113.7 . . ?
C25 C20 C19 123.26(17) . . ?
C25 C20 C21 119.0(2) . . ?
C21 C20 C19 117.78(19) . . ?
N3 C19 C20 114.03(16) . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
Ru1 C30 H30 114.1 . . ?
C29 C30 Ru1 107.03(11) . . ?
C29 C30 H30 114.1 . . ?
C31 C30 Ru1 73.23(10) . . ?
C31 C30 H30 114.1 . . ?
C31 C30 C29 126.04(19) . . ?
N1 C6 C5 120.66(18) . . ?
N1 C6 C7 112.89(16) . . ?
C5 C6 C7 126.44(18) . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.67(19) . . ?
C4 C5 H5 120.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C30 C29 C28 113.65(15) . . ?
H29A C29 H29B 107.7 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C14 C13 C12 115.7(5) . . ?
C18 C13 C12 128.1(6) . . ?
C18 C13 C14 116.2(7) . . ?
C14A C13 C12 125.6(7) . . ?
C18A C13 C12 116.1(6) . . ?
C18A C13 C14A 118.2(8) . . ?
Ru1 C31 H31 113.8 . . ?
C30 C31 Ru1 72.37(10) . . ?
C30 C31 H31 113.8 . . ?
C30 C31 C32 125.35(18) . . ?
C32 C31 Ru1 110.05(12) . . ?
C32 C31 H31 113.8 . . ?
O3 C7 C6 115.04(16) . . ?
O4 C7 O3 125.25(19) . . ?
O4 C7 C6 119.71(19) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.38(18) . . ?
C4 C3 H3 120.8 . . ?
N3 C9 H9 126.5 . . ?
C10 C9 N3 106.96(16) . . ?
C10 C9 H9 126.5 . . ?
C26 C33 H33A 108.7 . . ?
C26 C33 H33B 108.7 . . ?
C26 C33 C32 114.15(17) . . ?
H33A C33 H33B 107.6 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C27 C28 C29 113.00(15) . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O5 N4 C23 110.2(13) . . ?
O6 N4 O5 128.2(14) . . ?
O6 N4 C23 121.6(14) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.1(2) . . ?
C24 C25 H25 119.5 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.12(19) . . ?
C3 C4 H4 119.9 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 C11 114.58(17) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N2 C10 H10 126.4 . . ?
C9 C10 N2 107.13(16) . . ?
C9 C10 H10 126.4 . . ?
C25 C24 H24 121.0 . . ?
C25 C24 C23 118.0(2) . . ?
C23 C24 H24 121.0 . . ?
C31 C32 C33 113.58(16) . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(9) . . ?
C15 C14 H14 119.4 . . ?
C24 C23 N4 108.5(13) . . ?
C24 C23 N4A 125.0(7) . . ?
C22 C23 N4 129.0(13) . . ?
C22 C23 C24 122.4(2) . . ?
C22 C23 N4A 112.6(7) . . ?
C13 C18 H18 118.6 . . ?
C17 C18 C13 122.8(9) . . ?
C17 C18 H18 118.6 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(8) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.5(8) . . ?
C16 C17 H17 120.2 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.6(2) . . ?
C21 C22 H22 120.7 . . ?
Cl6 C35 H35 108.8 . . ?
Cl4 C35 H35 108.8 . . ?
Cl4 C35 Cl6 109.2(4) . . ?
Cl4 C35 Cl5 111.6(4) . . ?
Cl5 C35 H35 108.8 . . ?
Cl5 C35 Cl6 109.5(4) . . ?
Cl6A C35A H35A 108.3 . . ?
Cl6A C35A Cl4A 114.3(6) . . ?
Cl4A C35A H35A 108.3 . . ?
Cl5A C35A H35A 108.3 . . ?
Cl5A C35A Cl6A 107.5(6) . . ?
Cl5A C35A Cl4A 110.1(6) . . ?
Cl1 C34 H34 109.3 . . ?
Cl1 C34 Cl2 109.0(4) . . ?
Cl2 C34 H34 109.3 . . ?
Cl3 C34 H34 109.3 . . ?
Cl3 C34 Cl1 109.5(6) . . ?
Cl3 C34 Cl2 110.5(4) . . ?
Cl1A C34A H34A 108.2 . . ?
Cl2A C34A H34A 108.2 . . ?
Cl2A C34A Cl1A 113.0(10) . . ?
Cl3A C34A H34A 108.2 . . ?
Cl3A C34A Cl1A 110.4(9) . . ?
Cl3A C34A Cl2A 108.6(9) . . ?
O5A N4A C23 120.4(9) . . ?
O5A N4A O6A 122.8(10) . . ?
O6A N4A C23 116.8(8) . . ?
C13 C14A H14A 115(3) . . ?
C15A C14A C13 120.5(10) . . ?
C15A C14A H14A 124(3) . . ?
C14A C15A H15A 119(3) . . ?
C14A C15A C16A 120.5(9) . . ?
C16A C15A H15A 120(3) . . ?
C15A C16A H16A 114(2) . . ?
C17A C16A C15A 119.6(8) . . ?
C17A C16A H16A 120(2) . . ?
C16A C17A H17A 124(2) . . ?
C16A C17A C18A 120.4(9) . . ?
C18A C17A H17A 114(2) . . ?
C13 C18A H18A 119(2) . . ?
C17A C18A C13 120.5(9) . . ?
C17A C18A H18A 121(2) . . ?

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 C1 O2 -172.99(14) . . . . ?
Ru1 O1 C1 C2 6.81(18) . . . . ?
Ru1 O3 C7 O4 179.48(16) . . . . ?
Ru1 O3 C7 C6 0.3(2) . . . . ?
Ru1 N1 C2 C1 -2.36(19) . . . . ?
Ru1 N1 C2 C3 177.97(13) . . . . ?
Ru1 N1 C6 C5 -177.44(15) . . . . ?
Ru1 N1 C6 C7 1.5(2) . . . . ?
Ru1 C27 C26 C33 -102.23(19) . . . . ?
Ru1 C27 C28 C29 -12.31(19) . . . . ?
Ru1 C26 C33 C32 -40.9(2) . . . . ?
Ru1 C30 C29 C28 -40.03(19) . . . . ?
Ru1 C30 C31 C32 102.46(17) . . . . ?
Ru1 C31 C32 C33 -10.6(2) . . . . ?
O1 C1 C2 N1 -3.1(2) . . . . ?
O1 C1 C2 C3 176.51(17) . . . . ?
O2 C1 C2 N1 176.68(15) . . . . ?
O2 C1 C2 C3 -3.7(3) . . . . ?
N3 C9 C10 N2 -0.5(2) . . . . ?
N1 C2 C3 C4 -0.9(3) . . . . ?
N1 C6 C5 C4 -0.2(3) . . . . ?
N1 C6 C7 O3 -1.2(2) . . . . ?
N1 C6 C7 O4 179.61(17) . . . . ?
N2 C11 C12 C13 -82.0(2) . . . . ?
C1 C2 C3 C4 179.52(18) . . . . ?
C2 N1 C6 C5 -0.5(3) . . . . ?
C2 N1 C6 C7 178.45(15) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C11 N2 C8 Ru1 -1.4(3) . . . . ?
C11 N2 C8 N3 -175.08(18) . . . . ?
C11 N2 C10 C9 176.10(18) . . . . ?
C8 N3 C19 C20 93.0(2) . . . . ?
C8 N3 C9 C10 0.9(2) . . . . ?
C8 N2 C11 C12 -111.4(2) . . . . ?
C8 N2 C10 C9 -0.2(2) . . . . ?
C27 C26 C33 C32 41.4(3) . . . . ?
C26 C27 C28 C29 -94.4(2) . . . . ?
C26 C33 C32 C31 34.2(2) . . . . ?
C20 C25 C24 C23 -0.2(3) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C19 N3 C8 Ru1 5.3(3) . . . . ?
C19 N3 C8 N2 178.71(18) . . . . ?
C19 N3 C9 C10 -178.79(18) . . . . ?
C19 C20 C25 C24 -179.28(18) . . . . ?
C19 C20 C21 C22 179.26(18) . . . . ?
C30 C29 C28 C27 36.1(2) . . . . ?
C30 C31 C32 C33 -92.8(2) . . . . ?
C6 N1 C2 C1 -179.27(15) . . . . ?
C6 N1 C2 C3 1.1(3) . . . . ?
C6 C5 C4 C3 0.4(3) . . . . ?
C5 C6 C7 O3 177.74(19) . . . . ?
C5 C6 C7 O4 -1.5(3) . . . . ?
C29 C30 C31 Ru1 -99.15(17) . . . . ?
C29 C30 C31 C32 3.3(3) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C13 C18 C17 C16 0(2) . . . . ?
C13 C14A C15A C16A -5(2) . . . . ?
C31 C30 C29 C28 41.3(2) . . . . ?
C7 C6 C5 C4 -179.03(19) . . . . ?
O5 N4 C23 C24 -179.4(9) . . . . ?
O5 N4 C23 C22 3.3(14) . . . . ?
O5 N4 C23 N4A -2(3) . . . . ?
C9 N3 C8 Ru1 -174.39(14) . . . . ?
C9 N3 C8 N2 -1.0(2) . . . . ?
C9 N3 C19 C20 -87.3(2) . . . . ?
C28 C27 C26 Ru1 106.58(17) . . . . ?
C28 C27 C26 C33 4.3(3) . . . . ?
N4 C23 C22 C21 177.3(7) . . . . ?
N4 C23 N4A O5A -177(4) . . . . ?
N4 C23 N4A O6A 2(3) . . . . ?
C25 C20 C19 N3 -13.1(2) . . . . ?
C25 C20 C21 C22 -0.8(3) . . . . ?
C25 C24 C23 N4 -177.9(6) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C25 C24 C23 N4A -178.7(6) . . . . ?
O6 N4 C23 C24 2.8(15) . . . . ?
O6 N4 C23 C22 -174.4(11) . . . . ?
O6 N4 C23 N4A -179(4) . . . . ?
C12 C13 C14 C15 177.6(11) . . . . ?
C12 C13 C18 C17 -179.4(11) . . . . ?
C12 C13 C14A C15A -178.6(11) . . . . ?
C12 C13 C18A C17A -177.0(13) . . . . ?
C10 N2 C11 C12 73.1(2) . . . . ?
C10 N2 C8 Ru1 174.34(14) . . . . ?
C10 N2 C8 N3 0.7(2) . . . . ?
C24 C23 C22 C21 0.4(3) . . . . ?
C24 C23 N4A O5A -174.3(8) . . . . ?
C24 C23 N4A O6A 4.4(11) . . . . ?
C14 C13 C12 C11 -75.7(8) . . . . ?
C14 C13 C18 C17 1(2) . . . . ?
C14 C13 C14A C15A -166(10) . . . . ?
C14 C13 C18A C17A 4(3) . . . . ?
C14 C15 C16 C17 -2.4(18) . . . . ?
C18 C13 C12 C11 104.2(12) . . . . ?
C18 C13 C14 C15 -2(2) . . . . ?
C18 C13 C14A C15A 3(2) . . . . ?
C18 C13 C18A C17A -2(8) . . . . ?
C21 C20 C19 N3 166.93(16) . . . . ?
C21 C20 C25 C24 0.7(3) . . . . ?
C15 C16 C17 C18 0.6(17) . . . . ?
C22 C23 N4A O5A 7.3(11) . . . . ?
C22 C23 N4A O6A -174.0(7) . . . . ?
N4A C23 C22 C21 178.9(5) . . . . ?
C14A C13 C12 C11 -73.4(11) . . . . ?
C14A C13 C14 C15 9(8) . . . . ?
C14A C13 C18 C17 -1(2) . . . . ?
C14A C13 C18A C17A 2(3) . . . . ?
C14A C15A C16A C17A 3.6(19) . . . . ?
C15A C16A C17A C18A 1.0(19) . . . . ?
C16A C17A C18A C13 -4(3) . . . . ?
C18A C13 C12 C11 105.5(12) . . . . ?
C18A C13 C14 C15 -4(2) . . . . ?
C18A C13 C18 C17 175(11) . . . . ?
C18A C13 C14A C15A 3(2) . . . . ?

_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 1.457
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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_exp_193_auto
_database_code_depnum_ccdc_archive 'CCDC 2468883'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H24 N4 O4 Ru, C2 H4 Cl2'
_chemical_formula_sum            'C28 H28 Cl2 N4 O4 Ru'
_chemical_formula_weight         656.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N4 O4 Ru Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.35780(10)
_cell_length_b                   13.6138(3)
_cell_length_c                   14.4275(2)
_cell_angle_alpha                108.467(2)
_cell_angle_beta                 104.5560(10)
_cell_angle_gamma                107.864(2)
_cell_volume                     1367.11(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24195
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      78.8490
_cell_measurement_theta_min      3.4910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.975
_diffrn_reflns_theta_min         3.501
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     97.00 175.00   0.50    0.06    --  110.25  15.00   0.00  156
  2  ω     97.00 175.00   0.50    0.06    --  110.25  15.00-120.00  156
  3  ω     94.00 178.00   0.50    0.06    --  110.25  61.00  60.00  168
  4  ω     97.00 175.00   0.50    0.06    --  110.25  15.00  60.00  156
  5  ω     24.00 119.00   0.50    0.05    --   46.96  77.00 150.00  190
  6  ω     -5.00  29.00   0.50    0.05    --  -46.96  19.00   0.00   68
  7  ω     -5.00  29.00   0.50    0.05    --  -46.96  19.00 -90.00   68
  8  ω     -5.00  29.00   0.50    0.05    --  -46.96  19.00 150.00   68
  9  ω    -27.00  13.00   0.50    0.05    --   46.96 -19.00 150.00   80
 10  ω    -24.00  62.00   0.50    0.05    --   46.96 -57.00  30.00  172
 11  ω    -27.00  13.00   0.50    0.05    --   46.96 -19.00  90.00   80
 12  ω    -27.00  13.00   0.50    0.05    --   46.96 -19.00 -60.00   80
 13  ω     79.00 178.00   0.50    0.06    --  110.25 125.00 -60.00  198
 14  ω     88.00 178.00   0.50    0.06    --  110.25 106.00  68.00  180
 15  ω     38.00 133.00   0.50    0.06    --  110.25 -77.00 -30.00  190
 16  ω     38.00 133.00   0.50    0.06    --  110.25 -77.00-120.00  190
 17  ω     38.00  80.00   0.50    0.06    --  110.25 -61.00-180.00   84
 18  ω     38.00  80.00   0.50    0.06    --  110.25 -61.00 -60.00   84
 19  ω     38.00  80.00   0.50    0.06    --  110.25 -61.00  60.00   84
 20  ω     38.00 106.00   0.50    0.06    --  110.25 -94.00  60.00  136
 21  ω     38.00 111.00   0.50    0.06    --  110.25-125.00  30.00  146
 22  ω     38.00 111.00   0.50    0.06    --  110.25-125.00 -30.00  146
 23  ω     38.00 111.00   0.50    0.06    --  110.25-125.00 -60.00  146
 24  ω     38.00 111.00   0.50    0.06    --  110.25-125.00-120.00  146
 25  ω     38.00 111.00   0.50    0.06    --  110.25-125.00 -90.00  146
 26  ω     38.00 111.00   0.50    0.06    --  110.25-125.00-150.00  146
 27  ω     38.00 111.00   0.50    0.06    --  110.25-125.00-180.00  146
 28  ω     38.00 108.00   0.50    0.06    --  110.25-106.00 -31.00  140
 29  ω      3.00  84.00   0.50    0.05    --   46.96-106.00 -31.00  162
 30  ω     38.00 111.00   0.50    0.06    --  110.25-125.00  60.00  146
 31  ω     38.00 106.00   0.50    0.06    --  110.25 -94.00 120.00  136
 32  ω    -84.00   1.00   0.50    0.05    --  -46.96 106.00  68.00  170
 33  ω   -112.00 -29.00   0.50    0.06    -- -102.00 125.00  90.00  166
 34  ω   -112.00 -29.00   0.50    0.06    -- -102.00 125.00 120.00  166
 35  ω   -107.00 -29.00   0.50    0.06    -- -102.00 106.00  68.00  156
 36  ω   -124.00 -29.00   0.50    0.06    -- -102.00 142.00  -4.00  190
 37  ω   -125.00 -29.00   0.50    0.06    -- -102.00 143.00 -53.10  192
 38  ω   -123.00 -29.00   0.50    0.06    -- -102.00 141.00-100.23  188
 39  ω   -175.00 -84.00   0.50    0.06    -- -102.00-106.00 -31.00  182
 40  ω   -174.00 -88.00   0.50    0.06    -- -102.00 -54.00-101.90  172
 41  ω   -174.00 -87.00   0.50    0.06    -- -102.00 -55.00  72.20  174
 42  ω   -175.00 -85.00   0.50    0.06    -- -102.00 -61.00 141.97  180
 43  ω   -174.00 -88.00   0.50    0.06    -- -102.00 -54.00 176.00  172
 44  ω   -119.00 -74.00   0.50    0.05    --  -46.96-125.00 120.00   90
 45  ω   -174.00 -89.00   0.50    0.06    -- -102.00 -46.00  34.24  170
 46  ω   -174.00 -88.00   0.50    0.06    -- -102.00 -53.00  -3.97  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451997000
_diffrn_orient_matrix_UB_12      -0.0877865000
_diffrn_orient_matrix_UB_13      -0.1119547000
_diffrn_orient_matrix_UB_21      0.0348718000
_diffrn_orient_matrix_UB_22      0.0955712000
_diffrn_orient_matrix_UB_23      -0.0378470000
_diffrn_orient_matrix_UB_31      0.2020254000
_diffrn_orient_matrix_UB_32      0.0213810000
_diffrn_orient_matrix_UB_33      0.0304382000
_diffrn_oxdiff_digest_frames     
;
0115041ea59a0ef09c68171f110d803a2e000356c94
;
_diffrn_oxdiff_digest_hkl        
;
01058e6df9f0497760dfca8edcd7aa006c4e58
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5571
_reflns_number_total             5752
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00125(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.055
_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)+(0.0399P)²+1.7405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0840
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C28(H28A,H28B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C19(H19), C5(H5), C22(H22), C9(H9), C16(H16), C4(H4),
 C3(H3), C26(H26), C10(H10), C24(H24), C23(H23), C25(H25)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.05825(2) 0.65865(2) 0.82347(2) 0.01654(8) Uani 1 1 d . . . . .
Cl2 Cl -0.59848(13) 0.75974(8) 0.32030(8) 0.0557(2) Uani 1 1 d . . . . .
Cl1 Cl -0.24020(14) 1.01423(10) 0.44016(10) 0.0692(3) Uani 1 1 d . . . . .
O1 O 0.1682(2) 0.54201(14) 0.84029(13) 0.0200(3) Uani 1 1 d . . . . .
O3 O -0.0925(2) 0.72196(16) 0.73589(15) 0.0248(4) Uani 1 1 d . . . . .
O2 O 0.1586(2) 0.37141(15) 0.75166(15) 0.0260(4) Uani 1 1 d . . . . .
N1 N -0.0469(3) 0.53713(17) 0.67462(16) 0.0183(4) Uani 1 1 d . . . . .
N4 N 0.2938(3) 0.75472(17) 0.80083(16) 0.0194(4) Uani 1 1 d . . . . .
O4 O -0.2661(3) 0.6828(2) 0.57088(18) 0.0428(5) Uani 1 1 d . . . . .
N3 N -0.1047(3) 0.6056(2) 0.96542(17) 0.0246(4) Uani 1 1 d . . . . .
N2 N -0.3312(3) 0.52739(19) 0.81740(18) 0.0236(4) Uani 1 1 d . . . . .
C2 C -0.0147(3) 0.4434(2) 0.65701(19) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.1122(3) 0.4495(2) 0.75580(19) 0.0192(5) Uani 1 1 d . . . . .
C20 C 0.4409(3) 0.7312(2) 0.8096(2) 0.0207(5) Uani 1 1 d . . . . .
H20 H 0.4370 0.6653 0.8203 0.025 Uiso 1 1 calc R . . . .
C18 C 0.6087(3) 0.8966(2) 0.7897(2) 0.0214(5) Uani 1 1 d . . . . .
C6 C -0.1537(3) 0.5492(2) 0.5964(2) 0.0226(5) Uani 1 1 d . . . . .
C17 C 0.4552(3) 0.9199(2) 0.7791(2) 0.0238(5) Uani 1 1 d . . . . .
H17 H 0.4551 0.9851 0.7680 0.029 Uiso 1 1 calc R . . . .
C14 C 0.1227(4) 0.8098(2) 0.9615(2) 0.0254(5) Uani 1 1 d . . . . .
H14A H 0.209(5) 0.880(3) 0.964(3) 0.031 Uiso 1 1 d R . . . .
H14B H 0.013(5) 0.817(3) 0.969(3) 0.031 Uiso 1 1 d R . . . .
C13 C 0.1914(3) 0.7411(2) 0.99655(18) 0.0238(5) Uani 1 1 d . . . . .
C19 C 0.5973(3) 0.7981(2) 0.8038(2) 0.0229(5) Uani 1 1 d . . . . .
H19 H 0.6965 0.7771 0.8093 0.027 Uiso 1 1 calc R . . . .
C21 C 0.7775(3) 0.9750(2) 0.7899(2) 0.0248(5) Uani 1 1 d . . . . .
C5 C -0.2387(4) 0.4623(3) 0.4952(2) 0.0316(6) Uani 1 1 d . . . . .
H5 H -0.3158 0.4698 0.4396 0.038 Uiso 1 1 calc R . . . .
C22 C 0.7707(4) 1.0429(2) 0.7352(2) 0.0322(6) Uani 1 1 d . . . . .
H22 H 0.6561 1.0368 0.6949 0.039 Uiso 1 1 calc R . . . .
C12 C 0.0857(4) 0.6647(3) 1.0376(2) 0.0274(5) Uani 1 1 d . . . . .
H12A H 0.1358 0.6086 1.0424 0.033 Uiso 1 1 calc R . . . .
H12B H 0.0966 0.7112 1.1092 0.033 Uiso 1 1 calc R . . . .
C8 C -0.1477(3) 0.5858(2) 0.86232(19) 0.0201(5) Uani 1 1 d . . . . .
C9 C -0.4000(4) 0.5122(3) 0.8924(2) 0.0319(6) Uani 1 1 d . . . . .
H9 H -0.5246 0.4740 0.8802 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3030(3) 0.8480(2) 0.7847(2) 0.0231(5) Uani 1 1 d . . . . .
H16 H 0.2000 0.8654 0.7768 0.028 Uiso 1 1 calc R . . . .
C7 C -0.1742(3) 0.6602(2) 0.6348(2) 0.0260(5) Uani 1 1 d . . . . .
C4 C -0.2104(4) 0.3640(3) 0.4757(2) 0.0335(6) Uani 1 1 d . . . . .
H4 H -0.2695 0.3032 0.4066 0.040 Uiso 1 1 calc R . . . .
C3 C -0.0957(4) 0.3539(2) 0.5572(2) 0.0272(5) Uani 1 1 d . . . . .
H3 H -0.0737 0.2873 0.5445 0.033 Uiso 1 1 calc R . . . .
C26 C 0.9470(4) 0.9852(2) 0.8479(3) 0.0323(6) Uani 1 1 d . . . . .
H26 H 0.9542 0.9387 0.8845 0.039 Uiso 1 1 calc R . . . .
C10 C -0.2577(4) 0.5615(3) 0.9854(2) 0.0325(6) Uani 1 1 d . . . . .
H10 H -0.2616 0.5654 1.0516 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3929(4) 0.7723(2) 1.0402(2) 0.0297(6) Uani 1 1 d . . . . .
H15A H 0.4145 0.7042 1.0116 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.4386 0.8027 1.1176 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.4567 0.8303 1.0199 0.044 Uiso 1 1 calc GR . . . .
C11 C -0.4454(3) 0.4881(2) 0.7067(2) 0.0270(5) Uani 1 1 d . . . . .
H11A H -0.4361 0.5542 0.6910 0.041 Uiso 1 1 calc GR . . . .
H11B H -0.5724 0.4440 0.6938 0.041 Uiso 1 1 calc GR . . . .
H11C H -0.4044 0.4399 0.6610 0.041 Uiso 1 1 calc GR . . . .
C24 C 1.0974(4) 1.1296(3) 0.7984(3) 0.0429(8) Uani 1 1 d . . . . .
H24 H 1.2063 1.1825 0.8018 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9300(5) 1.1192(3) 0.7393(3) 0.0409(7) Uani 1 1 d . . . . .
H23 H 0.9238 1.1645 0.7012 0.049 Uiso 1 1 calc R . . . .
C25 C 1.1057(4) 1.0627(3) 0.8527(3) 0.0417(8) Uani 1 1 d . . . . .
H25 H 1.2207 1.0699 0.8935 0.050 Uiso 1 1 calc R . . . .
C28 C -0.4387(5) 0.8235(3) 0.4539(3) 0.0486(8) Uani 1 1 d . . . . .
H28A H -0.4784 0.8735 0.5002 0.058 Uiso 1 1 calc R . . . .
H28B H -0.4369 0.7628 0.4774 0.058 Uiso 1 1 calc R . . . .
C27 C -0.2526(5) 0.8915(4) 0.4658(4) 0.0559(10) Uani 1 1 d . . . . .
H27A H -0.2160 0.8430 0.4160 0.067 Uiso 1 1 calc R . . . .
H27B H -0.1662 0.9170 0.5387 0.067 Uiso 1 1 calc R . . . .


_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 2.1100(17) . ?
Ru1 O3 2.1173(18) . ?
Ru1 N1 2.007(2) . ?
Ru1 N4 2.170(2) . ?
Ru1 C14 2.162(2) . ?
Ru1 C13 2.190(2) . ?
Ru1 C8 2.013(2) . ?
Cl2 C28 1.786(4) . ?
Cl1 C27 1.801(4) . ?
O1 C1 1.292(3) . ?
O3 C7 1.292(3) . ?
O2 C1 1.228(3) . ?
N1 C2 1.343(3) . ?
N1 C6 1.341(3) . ?
N4 C20 1.348(3) . ?
N4 C16 1.345(3) . ?
O4 C7 1.227(3) . ?
N3 C12 1.454(3) . ?
N3 C8 1.353(3) . ?
N3 C10 1.379(3) . ?
N2 C8 1.353(3) . ?
N2 C9 1.388(3) . ?
N2 C11 1.458(3) . ?
C2 C1 1.508(3) . ?
C2 C3 1.382(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(3) . ?
C18 C17 1.398(3) . ?
C18 C19 1.397(4) . ?
C18 C21 1.484(3) . ?
C6 C5 1.380(4) . ?
C6 C7 1.516(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(4) . ?
C14 H14A 0.99(4) . ?
C14 H14B 0.98(3) . ?
C14 C13 1.394(4) . ?
C13 C12 1.517(4) . ?
C13 C15 1.507(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.397(4) . ?
C21 C26 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.343(4) . ?
C16 H16 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.391(4) . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.388(4) . ?
C10 H10 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.381(5) . ?
C24 C25 1.382(5) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.479(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 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 O3 154.22(7) . . ?
O1 Ru1 N4 90.82(7) . . ?
O1 Ru1 C14 119.65(9) . . ?
O1 Ru1 C13 82.57(8) . . ?
O3 Ru1 N4 87.78(7) . . ?
O3 Ru1 C14 86.07(9) . . ?
O3 Ru1 C13 123.20(9) . . ?
N1 Ru1 O1 77.28(7) . . ?
N1 Ru1 O3 77.04(8) . . ?
N1 Ru1 N4 91.74(8) . . ?
N1 Ru1 C14 163.06(10) . . ?
N1 Ru1 C13 159.08(10) . . ?
N1 Ru1 C8 95.35(9) . . ?
N4 Ru1 C13 94.14(9) . . ?
C14 Ru1 N4 88.90(9) . . ?
C14 Ru1 C13 37.37(10) . . ?
C8 Ru1 O1 91.27(8) . . ?
C8 Ru1 O3 93.27(8) . . ?
C8 Ru1 N4 172.89(9) . . ?
C8 Ru1 C14 84.16(10) . . ?
C8 Ru1 C13 79.40(10) . . ?
C1 O1 Ru1 115.99(15) . . ?
C7 O3 Ru1 116.42(16) . . ?
C2 N1 Ru1 118.83(16) . . ?
C6 N1 Ru1 119.31(17) . . ?
C6 N1 C2 121.8(2) . . ?
C20 N4 Ru1 123.43(17) . . ?
C16 N4 Ru1 119.52(16) . . ?
C16 N4 C20 116.9(2) . . ?
C8 N3 C12 119.2(2) . . ?
C8 N3 C10 111.7(2) . . ?
C10 N3 C12 129.1(2) . . ?
C8 N2 C9 110.6(2) . . ?
C8 N2 C11 125.9(2) . . ?
C9 N2 C11 123.5(2) . . ?
N1 C2 C1 112.6(2) . . ?
N1 C2 C3 120.7(2) . . ?
C3 C2 C1 126.6(2) . . ?
O1 C1 C2 115.0(2) . . ?
O2 C1 O1 124.8(2) . . ?
O2 C1 C2 120.2(2) . . ?
N4 C20 H20 118.3 . . ?
N4 C20 C19 123.4(2) . . ?
C19 C20 H20 118.3 . . ?
C17 C18 C21 121.5(2) . . ?
C19 C18 C17 116.7(2) . . ?
C19 C18 C21 121.8(2) . . ?
N1 C6 C5 120.0(3) . . ?
N1 C6 C7 112.7(2) . . ?
C5 C6 C7 127.2(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
Ru1 C14 H14A 112(2) . . ?
Ru1 C14 H14B 112(2) . . ?
H14A C14 H14B 112(3) . . ?
C13 C14 Ru1 72.40(14) . . ?
C13 C14 H14A 119(2) . . ?
C13 C14 H14B 122(2) . . ?
C14 C13 Ru1 70.23(14) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 C15 121.9(3) . . ?
C12 C13 Ru1 107.29(16) . . ?
C15 C13 Ru1 115.23(17) . . ?
C15 C13 C12 112.8(2) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C22 C21 C18 121.0(2) . . ?
C26 C21 C18 120.4(2) . . ?
C26 C21 C22 118.5(2) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
N3 C12 C13 108.9(2) . . ?
N3 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C8 Ru1 116.42(17) . . ?
N2 C8 Ru1 138.90(18) . . ?
N2 C8 N3 104.3(2) . . ?
N2 C9 H9 126.4 . . ?
C10 C9 N2 107.2(2) . . ?
C10 C9 H9 126.4 . . ?
N4 C16 C17 123.2(2) . . ?
N4 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
O3 C7 C6 114.5(2) . . ?
O4 C7 O3 126.1(3) . . ?
O4 C7 C6 119.4(3) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
N3 C10 H10 126.9 . . ?
C9 C10 N3 106.2(2) . . ?
C9 C10 H10 126.9 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
Cl2 C28 H28A 109.2 . . ?
Cl2 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 Cl2 112.1(3) . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
Cl1 C27 H27A 109.3 . . ?
Cl1 C27 H27B 109.3 . . ?
C28 C27 Cl1 111.5(3) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?

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 C1 O2 -178.32(18) . . . . ?
Ru1 O1 C1 C2 3.5(2) . . . . ?
Ru1 O3 C7 O4 -179.2(2) . . . . ?
Ru1 O3 C7 C6 2.3(3) . . . . ?
Ru1 N1 C2 C1 -4.3(3) . . . . ?
Ru1 N1 C2 C3 175.05(18) . . . . ?
Ru1 N1 C6 C5 -174.81(19) . . . . ?
Ru1 N1 C6 C7 1.7(3) . . . . ?
Ru1 N4 C20 C19 -174.49(19) . . . . ?
Ru1 N4 C16 C17 174.0(2) . . . . ?
Ru1 C14 C13 C12 -99.0(2) . . . . ?
Ru1 C14 C13 C15 108.0(2) . . . . ?
Ru1 C13 C12 N3 -31.1(2) . . . . ?
Cl2 C28 C27 Cl1 66.1(4) . . . . ?
N1 C2 C1 O1 0.3(3) . . . . ?
N1 C2 C1 O2 -178.0(2) . . . . ?
N1 C2 C3 C4 0.3(4) . . . . ?
N1 C6 C5 C4 -0.8(4) . . . . ?
N1 C6 C7 O3 -2.6(3) . . . . ?
N1 C6 C7 O4 178.8(2) . . . . ?
N4 C20 C19 C18 1.0(4) . . . . ?
N2 C9 C10 N3 -0.2(3) . . . . ?
C2 N1 C6 C5 2.2(4) . . . . ?
C2 N1 C6 C7 178.7(2) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
C20 N4 C16 C17 -1.3(4) . . . . ?
C18 C17 C16 N4 0.4(4) . . . . ?
C18 C21 C22 C23 177.5(3) . . . . ?
C18 C21 C26 C25 -176.6(3) . . . . ?
C6 N1 C2 C1 178.8(2) . . . . ?
C6 N1 C2 C3 -1.9(4) . . . . ?
C6 C5 C4 C3 -0.8(4) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C17 C18 C21 C22 -28.8(4) . . . . ?
C17 C18 C21 C26 148.9(3) . . . . ?
C14 C13 C12 N3 45.6(3) . . . . ?
C19 C18 C17 C16 1.2(4) . . . . ?
C19 C18 C21 C22 153.3(3) . . . . ?
C19 C18 C21 C26 -28.9(4) . . . . ?
C21 C18 C17 C16 -176.7(2) . . . . ?
C21 C18 C19 C20 176.0(2) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C21 C26 C25 C24 -1.1(5) . . . . ?
C5 C6 C7 O3 173.6(2) . . . . ?
C5 C6 C7 O4 -5.0(4) . . . . ?
C5 C4 C3 C2 1.0(4) . . . . ?
C22 C21 C26 C25 1.2(4) . . . . ?
C12 N3 C8 Ru1 -7.4(3) . . . . ?
C12 N3 C8 N2 178.2(2) . . . . ?
C12 N3 C10 C9 -178.0(3) . . . . ?
C8 N3 C12 C13 27.0(3) . . . . ?
C8 N3 C10 C9 0.4(3) . . . . ?
C8 N2 C9 C10 -0.1(3) . . . . ?
C9 N2 C8 Ru1 -172.1(2) . . . . ?
C9 N2 C8 N3 0.3(3) . . . . ?
C16 N4 C20 C19 0.6(4) . . . . ?
C7 C6 C5 C4 -176.8(3) . . . . ?
C3 C2 C1 O1 -179.0(2) . . . . ?
C3 C2 C1 O2 2.8(4) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C10 N3 C12 C13 -154.6(3) . . . . ?
C10 N3 C8 Ru1 173.97(19) . . . . ?
C10 N3 C8 N2 -0.5(3) . . . . ?
C15 C13 C12 N3 -159.1(2) . . . . ?
C11 N2 C8 Ru1 6.0(4) . . . . ?
C11 N2 C8 N3 178.4(2) . . . . ?
C11 N2 C9 C10 -178.2(3) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C25 C24 C23 C22 0.7(5) . . . . ?

_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 1.897
_oxdiff_exptl_absorpt_empirical_full_min 0.572
####################################################################### 
# 
# 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_ba65_lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2468880'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H24 N4 O4 Ru'
_chemical_formula_sum            'C26 H24 N4 O4 Ru'
_chemical_formula_weight         557.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.9825(3)
_cell_length_b                   13.1403(2)
_cell_length_c                   13.4427(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2293.24(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25614
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      31.1290
_cell_measurement_theta_min      2.6560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.195
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.065
_diffrn_reflns_theta_min         2.676
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   6.00   0.50    4.00    --   -6.23 103.00  42.00   96
  2  ω    -18.00  38.00   0.50    4.00    --    4.59 -99.00  60.00  112
  3  ω     -5.00  69.00   0.50    4.00    --   -6.23  19.00  90.00  148
  4  ω    -18.00  27.00   0.50    4.00    --   -6.23 -99.00 150.00   90
  5  ω    -18.00  27.00   0.50    4.00    --   -6.23 -99.00  30.00   90
  6  ω     -5.00  69.00   0.50    4.00    --   -6.23  19.00-180.00  148
  7  ω    -18.00  27.00   0.50    4.00    --   -6.23 -99.00-120.00   90
  8  ω    -68.00  14.00   0.50    4.00    --    4.59 -57.00 -30.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0517225000
_diffrn_orient_matrix_UB_12      -0.0169911000
_diffrn_orient_matrix_UB_13      -0.0038381000
_diffrn_orient_matrix_UB_21      0.0086326000
_diffrn_orient_matrix_UB_22      -0.0135475000
_diffrn_orient_matrix_UB_23      -0.0503687000
_diffrn_orient_matrix_UB_31      0.0154382000
_diffrn_orient_matrix_UB_32      -0.0494042000
_diffrn_orient_matrix_UB_33      0.0151718000
_diffrn_oxdiff_digest_frames     
;
0173819774b0f101b5927b4063e2b6b1e3000264f00
;
_diffrn_oxdiff_digest_hkl        
;
017dddd7cf8d4ab14e2dac1fb82ed3396bec22
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                5814
_reflns_number_total             6431
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 2327 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.030(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.024
_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)+(0.0424P)²+0.3224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0713
_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 Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C16(H16), C9(H9), C3(H3), C20(H20), C19(H19), C10(H10),
 C22(H22), C26(H26), C4(H4), C25(H25), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_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 0.32232(2) 0.34162(2) 0.38579(2) 0.02266(7) Uani 1 1 d . . . . .
O3 O 0.26128(18) 0.48892(16) 0.40983(17) 0.0263(5) Uani 1 1 d . . . . .
O1 O 0.3175(2) 0.18935(16) 0.33360(17) 0.0297(5) Uani 1 1 d . . . . .
O4 O 0.12411(19) 0.58749(16) 0.37562(19) 0.0327(5) Uani 1 1 d . . . . .
N1 N 0.1805(2) 0.33140(18) 0.32716(17) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.2146(3) 0.07720(18) 0.2558(2) 0.0454(7) Uani 1 1 d . . . . .
N4 N 0.2634(2) 0.2897(2) 0.5280(2) 0.0273(6) Uani 1 1 d . . . . .
N2 N 0.4736(2) 0.4607(2) 0.2785(2) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.3807(2) 0.3963(2) 0.1631(2) 0.0303(6) Uani 1 1 d . . . . .
C6 C 0.1197(2) 0.4138(2) 0.3272(2) 0.0225(6) Uani 1 1 d . . . . .
C7 C 0.1702(3) 0.5061(2) 0.3736(2) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.1492(3) 0.2417(2) 0.2903(2) 0.0257(7) Uani 1 1 d . . . . .
C5 C 0.0214(3) 0.4080(3) 0.2867(3) 0.0325(7) Uani 1 1 d . . . . .
H5 H -0.0222 0.4661 0.2856 0.039 Uiso 1 1 calc R . . . .
C17 C 0.2015(3) 0.3294(3) 0.6920(2) 0.0302(7) Uani 1 1 d . . . . .
H17 H 0.1767 0.3796 0.7369 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2271(3) 0.3560(2) 0.5956(2) 0.0305(7) Uani 1 1 d . . . . .
H16 H 0.2184 0.4250 0.5760 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4539(3) 0.4568(3) 0.1174(3) 0.0346(7) Uani 1 1 d . . . . .
H9 H 0.4613 0.4672 0.0478 0.041 Uiso 1 1 calc R . . . .
C3 C 0.0512(3) 0.2315(3) 0.2507(3) 0.0323(7) Uani 1 1 d . . . . .
H3 H 0.0280 0.1678 0.2260 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2122(3) 0.2284(3) 0.7234(3) 0.0287(7) Uani 1 1 d . . . . .
C1 C 0.2319(3) 0.1612(3) 0.2933(2) 0.0303(7) Uani 1 1 d . . . . .
C20 C 0.2730(3) 0.1922(3) 0.5572(3) 0.0294(7) Uani 1 1 d . . . . .
H20 H 0.2978 0.1438 0.5105 0.035 Uiso 1 1 calc R . . . .
C19 C 0.2480(2) 0.1590(3) 0.6529(2) 0.0284(6) Uani 1 1 d . . . . .
H19 H 0.2554 0.0893 0.6699 0.034 Uiso 1 1 calc R . . . .
C21 C 0.1891(3) 0.1984(3) 0.8269(2) 0.0311(7) Uani 1 1 d . . . . .
C8 C 0.3918(3) 0.3988(2) 0.2634(3) 0.0283(7) Uani 1 1 d . . . . .
C14 C 0.4760(3) 0.3002(3) 0.4328(3) 0.0342(8) Uani 1 1 d . . . . .
H14A H 0.4809 0.2558 0.4921 0.041 Uiso 1 1 calc R . . . .
H14B H 0.5250 0.2815 0.3795 0.041 Uiso 1 1 calc R . . . .
C10 C 0.5127(3) 0.4984(3) 0.1893(3) 0.0373(9) Uani 1 1 d . . . . .
H10 H 0.5689 0.5439 0.1810 0.045 Uiso 1 1 calc R . . . .
C22 C 0.2430(3) 0.1208(3) 0.8734(3) 0.0345(7) Uani 1 1 d . . . . .
H22 H 0.2944 0.0847 0.8375 0.041 Uiso 1 1 calc R . . . .
C13 C 0.4639(3) 0.4048(3) 0.4512(3) 0.0332(7) Uani 1 1 d . . . . .
C11 C 0.3066(3) 0.3347(3) 0.1091(3) 0.0390(8) Uani 1 1 d . . . . .
H11A H 0.3141 0.3470 0.0376 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.2367 0.3530 0.1300 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.3190 0.2626 0.1233 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.1127(4) 0.2487(3) 0.8809(3) 0.0433(9) Uani 1 1 d . . . . .
H26 H 0.0745 0.3018 0.8502 0.052 Uiso 1 1 calc R . . . .
C12 C 0.5060(3) 0.4839(3) 0.3800(3) 0.0367(8) Uani 1 1 d . . . . .
H12A H 0.4804 0.5521 0.3992 0.044 Uiso 1 1 calc R . . . .
H12B H 0.5821 0.4848 0.3837 0.044 Uiso 1 1 calc R . . . .
C4 C -0.0120(3) 0.3161(3) 0.2478(3) 0.0368(8) Uani 1 1 d . . . . .
H4 H -0.0787 0.3112 0.2190 0.044 Uiso 1 1 calc R . . . .
C25 C 0.0918(4) 0.2222(3) 0.9790(3) 0.0509(11) Uani 1 1 d . . . . .
H25 H 0.0395 0.2569 1.0150 0.061 Uiso 1 1 calc R . . . .
C23 C 0.2228(4) 0.0948(3) 0.9722(3) 0.0417(9) Uani 1 1 d . . . . .
H23 H 0.2615 0.0424 1.0035 0.050 Uiso 1 1 calc R . . . .
C15 C 0.4561(4) 0.4460(3) 0.5564(3) 0.0441(9) Uani 1 1 d . . . . .
H15A H 0.4066 0.5023 0.5580 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.5238 0.4705 0.5781 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.4328 0.3918 0.6012 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.1475(4) 0.1448(3) 1.0242(3) 0.0466(10) Uani 1 1 d . . . . .
H24 H 0.1334 0.1264 1.0911 0.056 Uiso 1 1 calc R . . . .


_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 O3 2.116(2) . ?
Ru1 O1 2.121(2) . ?
Ru1 N1 2.007(3) . ?
Ru1 N4 2.169(3) . ?
Ru1 C8 2.022(3) . ?
Ru1 C14 2.163(3) . ?
Ru1 C13 2.201(4) . ?
O3 C7 1.299(4) . ?
O1 C1 1.291(4) . ?
O4 C7 1.226(4) . ?
N1 C6 1.340(4) . ?
N1 C2 1.341(4) . ?
O2 C1 1.233(4) . ?
N4 C16 1.344(4) . ?
N4 C20 1.345(4) . ?
N2 C8 1.352(4) . ?
N2 C10 1.393(5) . ?
N2 C12 1.461(5) . ?
N3 C9 1.383(4) . ?
N3 C8 1.356(5) . ?
N3 C11 1.452(5) . ?
C6 C7 1.513(4) . ?
C6 C5 1.390(5) . ?
C2 C3 1.387(5) . ?
C2 C1 1.508(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(5) . ?
C17 C18 1.400(5) . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.348(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(5) . ?
C18 C19 1.395(5) . ?
C18 C21 1.476(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.397(5) . ?
C19 H19 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C26 1.395(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.405(5) . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.396(5) . ?
C13 C12 1.514(5) . ?
C13 C15 1.518(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.392(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.388(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24 0.9500 . ?

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
O3 Ru1 O1 154.44(9) . . ?
O3 Ru1 N4 91.20(10) . . ?
O3 Ru1 C14 122.05(12) . . ?
O3 Ru1 C13 84.64(11) . . ?
O1 Ru1 N4 89.12(10) . . ?
O1 Ru1 C14 83.51(12) . . ?
O1 Ru1 C13 120.85(12) . . ?
N1 Ru1 O3 77.16(9) . . ?
N1 Ru1 O1 77.29(10) . . ?
N1 Ru1 N4 90.10(10) . . ?
N1 Ru1 C8 96.59(12) . . ?
N1 Ru1 C14 160.79(12) . . ?
N1 Ru1 C13 161.52(11) . . ?
N4 Ru1 C13 93.49(12) . . ?
C8 Ru1 O3 87.23(11) . . ?
C8 Ru1 O1 95.42(11) . . ?
C8 Ru1 N4 172.60(13) . . ?
C8 Ru1 C14 85.39(14) . . ?
C8 Ru1 C13 79.16(14) . . ?
C14 Ru1 N4 89.33(13) . . ?
C14 Ru1 C13 37.55(14) . . ?
C7 O3 Ru1 116.25(19) . . ?
C1 O1 Ru1 115.8(2) . . ?
C6 N1 Ru1 119.1(2) . . ?
C6 N1 C2 122.1(3) . . ?
C2 N1 Ru1 118.8(2) . . ?
C16 N4 Ru1 121.1(2) . . ?
C16 N4 C20 116.9(3) . . ?
C20 N4 Ru1 121.6(2) . . ?
C8 N2 C10 111.8(3) . . ?
C8 N2 C12 119.5(3) . . ?
C10 N2 C12 128.6(3) . . ?
C9 N3 C11 123.6(3) . . ?
C8 N3 C9 110.8(3) . . ?
C8 N3 C11 125.5(3) . . ?
N1 C6 C7 113.1(3) . . ?
N1 C6 C5 119.8(3) . . ?
C5 C6 C7 127.1(3) . . ?
O3 C7 C6 114.2(3) . . ?
O4 C7 O3 126.0(3) . . ?
O4 C7 C6 119.8(3) . . ?
N1 C2 C3 120.3(3) . . ?
N1 C2 C1 113.1(3) . . ?
C3 C2 C1 126.5(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
N4 C16 C17 123.6(3) . . ?
N4 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
N3 C9 H9 126.2 . . ?
C10 C9 N3 107.7(3) . . ?
C10 C9 H9 126.2 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C17 C18 C21 121.1(3) . . ?
C19 C18 C17 116.6(3) . . ?
C19 C18 C21 122.3(3) . . ?
O1 C1 C2 115.0(3) . . ?
O2 C1 O1 125.8(3) . . ?
O2 C1 C2 119.2(3) . . ?
N4 C20 H20 118.5 . . ?
N4 C20 C19 123.0(3) . . ?
C19 C20 H20 118.5 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C22 C21 C18 121.3(3) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 C18 120.5(3) . . ?
N2 C8 Ru1 116.8(2) . . ?
N2 C8 N3 104.3(3) . . ?
N3 C8 Ru1 138.8(3) . . ?
Ru1 C14 H14A 116.3 . . ?
Ru1 C14 H14B 116.3 . . ?
H14A C14 H14B 113.3 . . ?
C13 C14 Ru1 72.7(2) . . ?
C13 C14 H14A 116.3 . . ?
C13 C14 H14B 116.3 . . ?
N2 C10 H10 127.3 . . ?
C9 C10 N2 105.4(3) . . ?
C9 C10 H10 127.3 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C14 C13 Ru1 69.8(2) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 C15 121.3(4) . . ?
C12 C13 Ru1 107.9(2) . . ?
C12 C13 C15 111.6(3) . . ?
C15 C13 Ru1 116.8(3) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
N2 C12 C13 110.1(3) . . ?
N2 C12 H12A 109.6 . . ?
N2 C12 H12B 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?

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 O3 C7 O4 -176.3(3) . . . . ?
Ru1 O3 C7 C6 4.7(3) . . . . ?
Ru1 O1 C1 O2 177.7(3) . . . . ?
Ru1 O1 C1 C2 -0.1(3) . . . . ?
Ru1 N1 C6 C7 0.1(3) . . . . ?
Ru1 N1 C6 C5 179.9(2) . . . . ?
Ru1 N1 C2 C3 179.0(2) . . . . ?
Ru1 N1 C2 C1 -3.8(3) . . . . ?
Ru1 N4 C16 C17 -171.0(3) . . . . ?
Ru1 N4 C20 C19 171.5(2) . . . . ?
Ru1 C14 C13 C12 -99.2(3) . . . . ?
Ru1 C14 C13 C15 109.8(4) . . . . ?
Ru1 C13 C12 N2 -26.7(3) . . . . ?
N1 C6 C7 O3 -3.2(4) . . . . ?
N1 C6 C7 O4 177.7(3) . . . . ?
N1 C6 C5 C4 0.6(5) . . . . ?
N1 C2 C3 C4 1.6(5) . . . . ?
N1 C2 C1 O1 2.4(4) . . . . ?
N1 C2 C1 O2 -175.5(3) . . . . ?
N4 C20 C19 C18 -0.5(5) . . . . ?
N3 C9 C10 N2 0.5(4) . . . . ?
C6 N1 C2 C3 -0.1(5) . . . . ?
C6 N1 C2 C1 177.1(2) . . . . ?
C6 C5 C4 C3 0.9(6) . . . . ?
C7 C6 C5 C4 -179.6(3) . . . . ?
C2 N1 C6 C7 179.2(3) . . . . ?
C2 N1 C6 C5 -1.0(4) . . . . ?
C2 C3 C4 C5 -2.0(6) . . . . ?
C5 C6 C7 O3 177.0(3) . . . . ?
C5 C6 C7 O4 -2.1(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C17 C18 C21 C22 -147.3(3) . . . . ?
C17 C18 C21 C26 31.9(5) . . . . ?
C16 N4 C20 C19 -0.7(5) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C16 C17 C18 C21 177.8(3) . . . . ?
C9 N3 C8 Ru1 177.6(3) . . . . ?
C9 N3 C8 N2 -0.7(4) . . . . ?
C3 C2 C1 O1 179.5(3) . . . . ?
C3 C2 C1 O2 1.5(5) . . . . ?
C18 C17 C16 N4 -0.6(5) . . . . ?
C18 C21 C22 C23 178.1(3) . . . . ?
C18 C21 C26 C25 -178.8(4) . . . . ?
C1 C2 C3 C4 -175.2(3) . . . . ?
C20 N4 C16 C17 1.3(5) . . . . ?
C19 C18 C21 C22 31.1(5) . . . . ?
C19 C18 C21 C26 -149.7(4) . . . . ?
C21 C18 C19 C20 -177.2(3) . . . . ?
C21 C22 C23 C24 1.4(6) . . . . ?
C21 C26 C25 C24 0.1(7) . . . . ?
C8 N2 C10 C9 -1.0(4) . . . . ?
C8 N2 C12 C13 19.8(4) . . . . ?
C8 N3 C9 C10 0.1(4) . . . . ?
C14 C13 C12 N2 50.1(4) . . . . ?
C10 N2 C8 Ru1 -177.7(2) . . . . ?
C10 N2 C8 N3 1.1(4) . . . . ?
C10 N2 C12 C13 -164.0(3) . . . . ?
C22 C21 C26 C25 0.5(6) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C11 N3 C9 C10 -176.7(3) . . . . ?
C11 N3 C8 Ru1 -5.6(6) . . . . ?
C11 N3 C8 N2 176.0(3) . . . . ?
C26 C21 C22 C23 -1.2(5) . . . . ?
C26 C25 C24 C23 0.0(7) . . . . ?
C12 N2 C8 Ru1 -0.9(4) . . . . ?
C12 N2 C8 N3 177.9(3) . . . . ?
C12 N2 C10 C9 -177.5(3) . . . . ?
C15 C13 C12 N2 -156.3(3) . . . . ?

_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 1.783
_oxdiff_exptl_absorpt_empirical_full_min 0.486
####################################################################### 
# 
# 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_ba37_lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2468886'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H29 N3 O4 Ru'
_chemical_formula_sum            'C27 H29 N3 O4 Ru'
_chemical_formula_weight         560.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N4 O5 Ru Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   17.23840(10)
_cell_length_b                   14.09470(10)
_cell_length_c                   9.53400(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.4940(10)
_cell_angle_gamma                90
_cell_volume                     2312.17(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36271
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      78.5010
_cell_measurement_theta_min      2.5900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.178
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            49229
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.014
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -2.00   0.50    0.20    --  -46.95 110.00  36.00  170
  2  ω      7.00  87.00   0.50    0.20    --   46.95-110.00 -58.00  160
  3  ω   -175.00 -83.00   0.50    0.80    -- -102.00-110.00 -58.00  184
  4  ω   -108.00 -29.00   0.50    0.80    -- -102.00 110.00  36.00  158
  5  ω     87.00 178.00   0.50    0.80    --  110.25 110.00  36.00  182
  6  ω     38.00 108.00   0.50    0.80    --  110.25-110.00 -58.00  140
  7  ω     -5.00  29.00   0.50    0.20    --  -46.95  19.00-120.00   68
  8  ω   -119.00 -74.00   0.50    0.20    --  -46.95-125.00   0.00   90
  9  ω     -5.00  29.00   0.50    0.20    --  -46.95  19.00  90.00   68
 10  ω   -119.00 -74.00   0.50    0.20    --  -46.95-125.00  90.00   90
 11  ω     -5.00  29.00   0.50    0.20    --  -46.95  19.00-180.00   68
 12  ω    -27.00  13.00   0.50    0.20    --   46.95 -19.00  30.00   80
 13  ω   -167.00 -88.00   0.50    0.80    -- -102.00 -15.00 -60.00  158
 14  ω   -112.00 -29.00   0.50    0.80    -- -102.00 125.00 120.00  166
 15  ω   -174.00 -89.00   0.50    0.80    -- -102.00 -45.00 150.00  170
 16  ω    -72.00 -29.00   0.50    0.80    -- -102.00  61.00-120.00   86
 17  ω   -112.00 -29.00   0.50    0.80    -- -102.00 125.00 -60.00  166
 18  ω    -72.00 -29.00   0.50    0.80    -- -102.00  61.00 150.00   86
 19  ω     38.00 106.00   0.50    0.80    --  110.25 -94.00  60.00  136
 20  ω     97.00 175.00   0.50    0.80    --  110.25  15.00  30.00  156
 21  ω     38.00 106.00   0.50    0.80    --  110.25 -94.00  30.00  136
 22  ω     38.00  80.00   0.50    0.80    --  110.25 -61.00 -90.00   84
 23  ω     98.00 178.00   0.50    0.80    --  110.25  30.00 120.00  160
 24  ω     38.00 106.00   0.50    0.80    --  110.25 -94.00 -30.00  136
 25  ω     38.00 111.00   0.50    0.80    --  110.25-125.00  30.00  146
 26  ω     38.00 106.00   0.50    0.80    --  110.25 -94.00 -60.00  136
 27  ω     97.00 175.00   0.50    0.80    --  110.25  15.00-150.00  156
 28  ω     98.00 178.00   0.50    0.80    --  110.25  45.00-120.00  160
 29  ω     38.00  80.00   0.50    0.80    --  110.25 -61.00   0.00   84
 30  ω     38.00  80.00   0.50    0.80    --  110.25 -61.00 -60.00   84
 31  ω     32.00 118.00   0.50    0.20    --   46.95  57.00  60.00  172
 32  ω     24.00 119.00   0.50    0.20    --   46.95  77.00 -30.00  190
 33  ω     24.00 119.00   0.50    0.20    --   46.95  77.00-120.00  190
 34  ω     24.00 119.00   0.50    0.20    --   46.95  77.00 150.00  190
 35  ω     24.00 119.00   0.50    0.20    --   46.95  77.00  90.00  190
 36  ω     32.00 118.00   0.50    0.20    --   46.95  57.00 -30.00  172
 37  ω     32.00 118.00   0.50    0.20    --   46.95  57.00-150.00  172
 38  ω   -175.00-116.00   0.50    0.80    -- -102.00 -77.00   0.00  118
 39  ω   -175.00 -79.00   0.50    0.80    -- -102.00 -77.00 -30.00  192
 40  ω   -174.00 -89.00   0.50    0.80    -- -102.00 -45.00  90.00  170
 41  ω   -174.00 -89.00   0.50    0.80    -- -102.00 -45.00   0.00  170
 42  ω   -175.00 -85.00   0.50    0.80    -- -102.00 -61.00  60.00  180
 43  ω   -175.00 -85.00   0.50    0.80    -- -102.00 -61.00  30.00  180
 44  ω   -174.00 -89.00   0.50    0.80    -- -102.00 -45.00 -90.00  170
 45  ω    -72.00 -29.00   0.50    0.80    -- -102.00  61.00 -90.00   86
 46  ω   -175.00 -79.00   0.50    0.80    -- -102.00 -77.00-120.00  192
 47  ω     98.00 178.00   0.50    0.80    --  110.25  45.00 150.00  160
 48  ω     38.00  80.00   0.50    0.80    --  110.25 -61.00  60.00   84
 49  ω     38.00 106.00   0.50    0.80    --  110.25 -94.00-180.00  136
 50  ω     38.00 111.00   0.50    0.80    --  110.25-125.00 -90.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0192493000
_diffrn_orient_matrix_UB_12      -0.1048859000
_diffrn_orient_matrix_UB_13      0.0269703000
_diffrn_orient_matrix_UB_21      0.0010329000
_diffrn_orient_matrix_UB_22      0.0198453000
_diffrn_orient_matrix_UB_23      0.1590322000
_diffrn_orient_matrix_UB_31      -0.0874398000
_diffrn_orient_matrix_UB_32      0.0233501000
_diffrn_orient_matrix_UB_33      -0.0141484000
_diffrn_oxdiff_digest_frames     
;
01983ba9034f13c3226aa52346c6b3165800043a478
;
_diffrn_oxdiff_digest_hkl        
;
01563ce0a69988923e967fbaa40ded41d1edc8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4759
_reflns_number_total             4891
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.099
_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)+(0.0333P)²+3.0968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0719
_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:
 C21(H21), C25(H25), C20(H20), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C22(H22A,H22B), C12(H12A,H12B), C26(H26A,H26B), C23(H23A,
 H23B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C10(H10), C9(H9), C18(H18), C15(H15), C19(H19), C4(H4),
 C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_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 0.25835(2) 0.44358(2) 0.54507(2) 0.01762(7) Uani 1 1 d . . . . .
O3 O 0.28512(9) 0.55824(10) 0.40914(16) 0.0214(3) Uani 1 1 d . . . . .
O1 O 0.28540(9) 0.32041(11) 0.66180(16) 0.0231(3) Uani 1 1 d . . . . .
O4 O 0.37442(10) 0.61100(13) 0.26648(18) 0.0303(4) Uani 1 1 d . . . . .
O2 O 0.37125(11) 0.20236(13) 0.68403(19) 0.0353(4) Uani 1 1 d . . . . .
N3 N 0.30135(11) 0.62647(13) 0.72031(19) 0.0211(4) Uani 1 1 d . . . . .
N1 N 0.36528(10) 0.41199(13) 0.48524(19) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.34656(12) 0.50599(14) 0.8350(2) 0.0249(4) Uani 1 1 d . . . . .
C6 C 0.39930(13) 0.46759(16) 0.3936(2) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.30354(12) 0.52922(16) 0.7142(2) 0.0193(4) Uani 1 1 d . . . . .
C1 C 0.34950(14) 0.27848(16) 0.6344(2) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.39874(13) 0.33168(16) 0.5352(2) 0.0235(4) Uani 1 1 d . . . . .
C21 C 0.14323(12) 0.50602(16) 0.5678(2) 0.0225(4) Uani 1 1 d . . . . .
H21 H 0.1435 0.5610 0.6341 0.027 Uiso 1 1 calc R . . . .
C7 C 0.35075(14) 0.55294(15) 0.3507(2) 0.0214(4) Uani 1 1 d . . . . .
C5 C 0.47182(14) 0.44441(17) 0.3486(3) 0.0276(5) Uani 1 1 d . . . . .
H5 H 0.4961 0.4835 0.2830 0.033 Uiso 1 1 calc R . . . .
C14 C 0.15460(14) 0.81702(16) 0.6107(2) 0.0239(5) Uani 1 1 d . . . . .
C13 C 0.19730(14) 0.74836(17) 0.7086(2) 0.0250(5) Uani 1 1 d . . . . .
H13A H 0.1601 0.7029 0.7464 0.030 Uiso 1 1 calc R . . . .
H13B H 0.2232 0.7832 0.7885 0.030 Uiso 1 1 calc R . . . .
C3 C 0.47159(14) 0.30576(18) 0.4953(3) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.4961 0.2498 0.5315 0.036 Uiso 1 1 calc R . . . .
C25 C 0.21024(14) 0.32005(16) 0.4036(2) 0.0236(4) Uani 1 1 d . . . . .
H25 H 0.2513 0.2804 0.3624 0.028 Uiso 1 1 calc R . . . .
C10 C 0.34307(13) 0.66136(17) 0.8383(2) 0.0252(5) Uani 1 1 d . . . . .
H10 H 0.3503 0.7261 0.8633 0.030 Uiso 1 1 calc R . . . .
C22 C 0.10406(13) 0.52679(18) 0.4249(3) 0.0275(5) Uani 1 1 d . . . . .
H22A H 0.1263 0.5857 0.3876 0.033 Uiso 1 1 calc R . . . .
H22B H 0.0480 0.5379 0.4354 0.033 Uiso 1 1 calc R . . . .
C12 C 0.25804(13) 0.69457(16) 0.6284(2) 0.0228(4) Uani 1 1 d . . . . .
H12A H 0.2318 0.6602 0.5484 0.027 Uiso 1 1 calc R . . . .
H12B H 0.2948 0.7405 0.5903 0.027 Uiso 1 1 calc R . . . .
C26 C 0.15398(14) 0.26461(17) 0.4868(3) 0.0276(5) Uani 1 1 d . . . . .
H26A H 0.1833 0.2171 0.5453 0.033 Uiso 1 1 calc R . . . .
H26B H 0.1177 0.2298 0.4208 0.033 Uiso 1 1 calc R . . . .
C23 C 0.11315(14) 0.44689(18) 0.3190(3) 0.0284(5) Uani 1 1 d . . . . .
H23A H 0.0737 0.3975 0.3337 0.034 Uiso 1 1 calc R . . . .
H23B H 0.1034 0.4723 0.2228 0.034 Uiso 1 1 calc R . . . .
C9 C 0.37106(14) 0.58584(18) 0.9101(2) 0.0267(5) Uani 1 1 d . . . . .
H9 H 0.4019 0.5868 0.9962 0.032 Uiso 1 1 calc R . . . .
C20 C 0.14720(13) 0.41783(17) 0.6346(2) 0.0230(4) Uani 1 1 d . . . . .
H20 H 0.1503 0.4233 0.7394 0.028 Uiso 1 1 calc R . . . .
C18 C 0.15503(15) 0.96134(18) 0.4737(3) 0.0291(5) Uani 1 1 d . . . . .
H18 H 0.1814 1.0166 0.4450 0.035 Uiso 1 1 calc R . . . .
C15 C 0.07904(15) 0.80019(19) 0.5582(3) 0.0329(5) Uani 1 1 d . . . . .
H15 H 0.0525 0.7450 0.5867 0.040 Uiso 1 1 calc R . . . .
C27 C 0.10665(14) 0.32742(17) 0.5828(2) 0.0263(5) Uani 1 1 d . . . . .
H27A H 0.0572 0.3450 0.5309 0.032 Uiso 1 1 calc R . . . .
H27B H 0.0935 0.2895 0.6654 0.032 Uiso 1 1 calc R . . . .
C19 C 0.19205(14) 0.89842(17) 0.5670(2) 0.0264(5) Uani 1 1 d . . . . .
H19 H 0.2438 0.9110 0.6018 0.032 Uiso 1 1 calc R . . . .
C4 C 0.50813(14) 0.36324(19) 0.4011(3) 0.0313(5) Uani 1 1 d . . . . .
H4 H 0.5582 0.3468 0.3726 0.038 Uiso 1 1 calc R . . . .
C24 C 0.19330(13) 0.40210(17) 0.3316(2) 0.0235(4) Uani 1 1 d . . . . .
H24 H 0.2244 0.4119 0.2477 0.028 Uiso 1 1 calc R . . . .
C16 C 0.04154(15) 0.8634(2) 0.4642(3) 0.0353(6) Uani 1 1 d . . . . .
H16 H -0.0102 0.8511 0.4291 0.042 Uiso 1 1 calc R . . . .
C17 C 0.07933(16) 0.94359(18) 0.4220(3) 0.0322(6) Uani 1 1 d . . . . .
H17 H 0.0538 0.9866 0.3578 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3663(2) 0.4121(2) 0.8922(3) 0.0421(7) Uani 1 1 d . . . . .
H11A H 0.3201 0.3716 0.8856 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.3851 0.4183 0.9908 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.4070 0.3836 0.8384 0.063 Uiso 1 1 calc GR . . . .


_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 O3 2.1394(15) . ?
Ru1 O1 2.0991(15) . ?
Ru1 N1 2.0124(18) . ?
Ru1 C8 2.124(2) . ?
Ru1 C21 2.194(2) . ?
Ru1 C25 2.324(2) . ?
Ru1 C20 2.175(2) . ?
Ru1 C24 2.337(2) . ?
O3 C7 1.293(3) . ?
O1 C1 1.294(3) . ?
O4 C7 1.233(3) . ?
O2 C1 1.222(3) . ?
N3 C8 1.373(3) . ?
N3 C10 1.388(3) . ?
N3 C12 1.472(3) . ?
N1 C6 1.335(3) . ?
N1 C2 1.345(3) . ?
N2 C8 1.370(3) . ?
N2 C9 1.386(3) . ?
N2 C11 1.463(3) . ?
C6 C7 1.508(3) . ?
C6 C5 1.385(3) . ?
C1 C2 1.508(3) . ?
C2 C3 1.384(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.512(3) . ?
C21 C20 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(4) . ?
C14 C13 1.505(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.392(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.534(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.508(3) . ?
C25 C24 1.367(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.339(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.542(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(3) . ?
C9 H9 0.9500 . ?
C20 H20 1.0000 . ?
C20 C27 1.521(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C18 C17 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C24 H24 1.0000 . ?
C16 H16 0.9500 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
O3 Ru1 C21 89.23(7) . . ?
O3 Ru1 C25 107.26(7) . . ?
O3 Ru1 C20 126.26(8) . . ?
O3 Ru1 C24 76.78(7) . . ?
O1 Ru1 O3 153.73(6) . . ?
O1 Ru1 C8 90.46(7) . . ?
O1 Ru1 C21 116.90(7) . . ?
O1 Ru1 C25 75.41(7) . . ?
O1 Ru1 C20 80.01(8) . . ?
O1 Ru1 C24 109.51(7) . . ?
N1 Ru1 O3 76.13(7) . . ?
N1 Ru1 O1 77.86(7) . . ?
N1 Ru1 C8 92.36(8) . . ?
N1 Ru1 C21 165.14(8) . . ?
N1 Ru1 C25 88.30(8) . . ?
N1 Ru1 C20 156.69(9) . . ?
N1 Ru1 C24 95.57(8) . . ?
C8 Ru1 O3 87.02(7) . . ?
C8 Ru1 C21 89.37(8) . . ?
C8 Ru1 C25 165.40(8) . . ?
C8 Ru1 C20 95.04(8) . . ?
C8 Ru1 C24 159.65(9) . . ?
C21 Ru1 C25 93.72(8) . . ?
C21 Ru1 C24 78.31(8) . . ?
C25 Ru1 C24 34.10(8) . . ?
C20 Ru1 C21 37.28(9) . . ?
C20 Ru1 C25 79.11(8) . . ?
C20 Ru1 C24 84.98(8) . . ?
C7 O3 Ru1 116.36(13) . . ?
C1 O1 Ru1 115.81(14) . . ?
C8 N3 C10 111.95(18) . . ?
C8 N3 C12 129.82(18) . . ?
C10 N3 C12 118.06(19) . . ?
C6 N1 Ru1 120.13(15) . . ?
C6 N1 C2 122.0(2) . . ?
C2 N1 Ru1 117.80(15) . . ?
C8 N2 C9 111.86(19) . . ?
C8 N2 C11 129.1(2) . . ?
C9 N2 C11 119.0(2) . . ?
N1 C6 C7 112.78(19) . . ?
N1 C6 C5 120.3(2) . . ?
C5 C6 C7 126.9(2) . . ?
N3 C8 Ru1 126.14(15) . . ?
N2 C8 Ru1 131.04(16) . . ?
N2 C8 N3 102.60(18) . . ?
O1 C1 C2 114.83(19) . . ?
O2 C1 O1 124.6(2) . . ?
O2 C1 C2 120.5(2) . . ?
N1 C2 C1 113.27(19) . . ?
N1 C2 C3 120.1(2) . . ?
C3 C2 C1 126.6(2) . . ?
Ru1 C21 H21 113.8 . . ?
C22 C21 Ru1 110.22(14) . . ?
C22 C21 H21 113.8 . . ?
C20 C21 Ru1 70.64(12) . . ?
C20 C21 H21 113.8 . . ?
C20 C21 C22 126.2(2) . . ?
O3 C7 C6 114.50(19) . . ?
O4 C7 O3 125.1(2) . . ?
O4 C7 C6 120.4(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H5 120.7 . . ?
C15 C14 C13 121.8(2) . . ?
C15 C14 C19 118.4(2) . . ?
C19 C14 C13 119.8(2) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C14 C13 C12 109.37(18) . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(2) . . ?
C4 C3 H3 120.7 . . ?
Ru1 C25 H25 114.2 . . ?
C26 C25 Ru1 107.51(14) . . ?
C26 C25 H25 114.2 . . ?
C24 C25 Ru1 73.46(13) . . ?
C24 C25 H25 114.2 . . ?
C24 C25 C26 125.3(2) . . ?
N3 C10 H10 126.7 . . ?
C9 C10 N3 106.6(2) . . ?
C9 C10 H10 126.7 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.2(2) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
N3 C12 C13 111.28(18) . . ?
N3 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.28(19) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 112.61(19) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N2 C9 H9 126.5 . . ?
C10 C9 N2 107.0(2) . . ?
C10 C9 H9 126.5 . . ?
Ru1 C20 H20 112.6 . . ?
C21 C20 Ru1 72.08(12) . . ?
C21 C20 H20 112.6 . . ?
C21 C20 C27 126.1(2) . . ?
C27 C20 Ru1 114.25(15) . . ?
C27 C20 H20 112.6 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(2) . . ?
C17 C18 H18 120.0 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C20 C27 C26 115.11(19) . . ?
C20 C27 H27A 108.5 . . ?
C20 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.1(2) . . ?
C18 C19 H19 119.5 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
Ru1 C24 H24 114.2 . . ?
C25 C24 Ru1 72.43(13) . . ?
C25 C24 C23 123.9(2) . . ?
C25 C24 H24 114.2 . . ?
C23 C24 Ru1 110.55(15) . . ?
C23 C24 H24 114.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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 O3 C7 O4 177.73(18) . . . . ?
Ru1 O3 C7 C6 -2.4(2) . . . . ?
Ru1 O1 C1 O2 -174.05(19) . . . . ?
Ru1 O1 C1 C2 6.9(2) . . . . ?
Ru1 N1 C6 C7 2.4(2) . . . . ?
Ru1 N1 C6 C5 -177.86(16) . . . . ?
Ru1 N1 C2 C1 -1.6(2) . . . . ?
Ru1 N1 C2 C3 178.78(17) . . . . ?
Ru1 C21 C22 C23 43.3(2) . . . . ?
Ru1 C21 C20 C27 -107.4(2) . . . . ?
Ru1 C25 C26 C27 35.8(2) . . . . ?
Ru1 C25 C24 C23 -103.4(2) . . . . ?
Ru1 C20 C27 C26 5.4(3) . . . . ?
O1 C1 C2 N1 -3.6(3) . . . . ?
O1 C1 C2 C3 175.9(2) . . . . ?
O2 C1 C2 N1 177.3(2) . . . . ?
O2 C1 C2 C3 -3.1(4) . . . . ?
N3 C10 C9 N2 0.3(3) . . . . ?
N1 C6 C7 O3 0.1(3) . . . . ?
N1 C6 C7 O4 -180.0(2) . . . . ?
N1 C6 C5 C4 -0.4(3) . . . . ?
N1 C2 C3 C4 -1.2(3) . . . . ?
C6 N1 C2 C1 -178.51(19) . . . . ?
C6 N1 C2 C3 1.9(3) . . . . ?
C6 C5 C4 C3 1.0(4) . . . . ?
C8 N3 C10 C9 -1.2(3) . . . . ?
C8 N3 C12 C13 115.1(2) . . . . ?
C8 N2 C9 C10 0.6(3) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C2 N1 C6 C7 179.21(19) . . . . ?
C2 N1 C6 C5 -1.1(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C21 C22 C23 C24 -39.1(3) . . . . ?
C21 C20 C27 C26 90.3(3) . . . . ?
C7 C6 C5 C4 179.3(2) . . . . ?
C5 C6 C7 O3 -179.6(2) . . . . ?
C5 C6 C7 O4 0.3(3) . . . . ?
C14 C13 C12 N3 179.97(19) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C13 C14 C15 C16 -178.0(2) . . . . ?
C13 C14 C19 C18 178.0(2) . . . . ?
C25 C26 C27 C20 -28.9(3) . . . . ?
C10 N3 C8 Ru1 -173.59(15) . . . . ?
C10 N3 C8 N2 1.5(2) . . . . ?
C10 N3 C12 C13 -59.8(3) . . . . ?
C22 C21 C20 Ru1 101.4(2) . . . . ?
C22 C21 C20 C27 -6.0(4) . . . . ?
C22 C23 C24 Ru1 15.8(2) . . . . ?
C22 C23 C24 C25 97.9(3) . . . . ?
C12 N3 C8 Ru1 11.3(3) . . . . ?
C12 N3 C8 N2 -173.7(2) . . . . ?
C12 N3 C10 C9 174.60(19) . . . . ?
C26 C25 C24 Ru1 100.0(2) . . . . ?
C26 C25 C24 C23 -3.3(3) . . . . ?
C9 N2 C8 Ru1 173.45(17) . . . . ?
C9 N2 C8 N3 -1.3(2) . . . . ?
C20 C21 C22 C23 -37.0(3) . . . . ?
C15 C14 C13 C12 105.6(3) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C19 C14 C13 C12 -72.3(3) . . . . ?
C19 C14 C15 C16 -0.1(4) . . . . ?
C19 C18 C17 C16 0.1(4) . . . . ?
C24 C25 C26 C27 -46.0(3) . . . . ?
C17 C18 C19 C14 -0.1(4) . . . . ?
C11 N2 C8 Ru1 -8.5(4) . . . . ?
C11 N2 C8 N3 176.8(3) . . . . ?
C11 N2 C9 C10 -177.6(2) . . . . ?

_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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_ba91_lt2_auto
_database_code_depnum_ccdc_archive 'CCDC 2468884'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H26 N4 O6 Ru'
_chemical_formula_sum            'C26 H26 N4 O6 Ru'
_chemical_formula_weight         591.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   12.99141(15)
_cell_length_b                   14.05629(16)
_cell_length_c                   12.95619(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2365.94(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24966
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      78.3690
_cell_measurement_theta_min      3.1270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.140
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31519
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.625
_diffrn_reflns_theta_min         4.635
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  80.00   0.50    0.08    --  110.25 -61.00-150.00   84
  2  ω     38.00 133.00   0.50    0.08    --  110.25 -77.00 -90.00  190
  3  ω     38.00  80.00   0.50    0.08    --  110.25 -61.00 -30.00   84
  4  ω    -27.00  13.00   0.50    0.05    --   47.45 -19.00 -90.00   80
  5  ω    -25.00  45.00   0.50    0.05    --   47.45 -40.00  51.00  140
  6  ω     38.00  80.00   0.50    0.08    --  110.25 -61.00  60.00   84
  7  ω     38.00 106.00   0.50    0.08    --  110.25 -94.00  90.00  136
  8  ω     41.00 111.00   0.50    0.08    --  110.25-125.00  30.00  140
  9  ω     41.00 111.00   0.50    0.08    --  110.25-125.00  30.00  140
 10  ω     38.00 106.00   0.50    0.08    --  110.25 -94.00  60.00  136
 11  ω     19.00  93.00   0.50    0.05    --   47.45-125.00 -60.00  148
 12  ω     19.00  93.00   0.50    0.05    --   47.45-125.00 -60.00  148
 13  ω     41.00 111.00   0.50    0.08    --  110.25-125.00-180.00  140
 14  ω     38.00 106.00   0.50    0.08    --  110.25 -94.00-180.00  136
 15  ω     38.00 106.00   0.50    0.08    --  110.25 -94.00-150.00  136
 16  ω     38.00 106.00   0.50    0.08    --  110.25 -94.00-120.00  136
 17  ω     38.00 106.00   0.50    0.08    --  110.25 -94.00  90.00  136
 18  ω     38.00 106.00   0.50    0.08    --  110.25 -94.00 150.00  136
 19  ω     97.00 175.00   0.50    0.08    --  110.25  15.00  30.00  156
 20  ω     94.00 178.00   0.50    0.08    --  110.25  61.00   0.00  168
 21  ω     94.00 178.00   0.50    0.08    --  110.25  61.00   0.00  168
 22  ω     98.00 178.00   0.50    0.08    --  110.25  45.00 -60.00  160
 23  ω     97.00 178.00   0.50    0.08    --  110.25  40.00-154.00  162
 24  ω     35.00 120.00   0.50    0.05    --   47.45  40.00-154.00  170
 25  ω     25.00  67.00   0.50    0.05    --   47.45  77.00 -90.00   84
 26  ω     35.00 120.00   0.50    0.05    --   47.45  40.00-154.00  170
 27  ω     -5.00  28.00   0.50    0.05    --  -47.45  19.00-150.00   66
 28  ω    -37.00  25.00   0.50    0.05    --  -47.45  40.00-154.00  124
 29  ω    -72.00 -29.00   0.50    0.08    -- -102.00  61.00 -30.00   86
 30  ω    -72.00 -29.00   0.50    0.08    -- -102.00  61.00   0.00   86
 31  ω    -72.00 -29.00   0.50    0.08    -- -102.00  61.00  30.00   86
 32  ω   -167.00 -88.00   0.50    0.08    -- -102.00 -15.00  90.00  158
 33  ω   -167.00 -88.00   0.50    0.08    -- -102.00 -15.00  90.00  158
 34  ω   -120.00 -34.00   0.50    0.05    --  -47.45 -40.00  51.00  172
 35  ω   -175.00 -89.00   0.50    0.08    -- -102.00 -40.00  51.00  172
 36  ω   -172.00 -73.00   0.50    0.08    -- -102.00-125.00-150.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0375055000
_diffrn_orient_matrix_UB_12      -0.0855630000
_diffrn_orient_matrix_UB_13      0.0641389000
_diffrn_orient_matrix_UB_21      -0.0473029000
_diffrn_orient_matrix_UB_22      -0.0685859000
_diffrn_orient_matrix_UB_23      -0.0797668000
_diffrn_orient_matrix_UB_31      0.1020949000
_diffrn_orient_matrix_UB_32      -0.0003305000
_diffrn_orient_matrix_UB_33      -0.0603356000
_diffrn_oxdiff_digest_frames     
;
017155ef8493d758201ec07e9bc9687fa600054ec37
;
_diffrn_oxdiff_digest_hkl        
;
01fb56757a03f85845c4c3a2ccd75030e7d06e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                4691
_reflns_number_total             4799
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.032(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.156
_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)+(0.0844P)²+1.5448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1186
_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:
 C19(H19), C20(H20), C24(H24), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C26(H26A,H26B), C12(H12A,H12B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C15(H15), C18(H18), C9(H9), C10(H10), C17(H17), C5(H5),
 C3(H3)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_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 0.44636(2) 0.31605(2) 0.41783(6) 0.01609(16) Uani 1 1 d . . . . .
O3 O 0.6051(3) 0.3520(2) 0.4069(4) 0.0195(7) Uani 1 1 d . . . . .
O1 O 0.3188(3) 0.2246(3) 0.3983(3) 0.0216(9) Uani 1 1 d . . . . .
O4 O 0.7541(3) 0.3035(3) 0.3383(4) 0.0255(9) Uani 1 1 d . . . . .
O5 O 0.9588(4) -0.0176(4) 0.5266(5) 0.0379(12) Uani 1 1 d . . . . .
O2 O 0.2731(3) 0.0811(3) 0.3394(4) 0.0317(10) Uani 1 1 d . . . . .
N1 N 0.5089(4) 0.1998(3) 0.3512(4) 0.0179(9) Uani 1 1 d . . . . .
N2 N 0.3936(4) 0.2233(3) 0.6317(4) 0.0213(9) Uani 1 1 d . . . . .
N3 N 0.5466(3) 0.2796(4) 0.6369(4) 0.0211(10) Uani 1 1 d . . . . .
C8 C 0.4653(4) 0.2663(4) 0.5703(4) 0.0183(10) Uani 1 1 d . . . . .
C2 C 0.4487(4) 0.1261(5) 0.3275(5) 0.0208(12) Uani 1 1 d . . . . .
C19 C 0.3348(4) 0.4147(4) 0.4839(5) 0.0232(11) Uani 1 1 d . . . . .
H19 H 0.3159 0.3998 0.5569 0.028 Uiso 1 1 calc R . . . .
C20 C 0.4289(5) 0.4613(4) 0.4739(5) 0.0223(12) Uani 1 1 d . . . . .
H20 H 0.4641 0.4730 0.5414 0.027 Uiso 1 1 calc R . . . .
C14 C 0.8310(5) 0.2889(5) 0.5796(5) 0.0273(12) Uani 1 1 d . . . . .
H14 H 0.8446 0.3540 0.5940 0.033 Uiso 1 1 calc R . . . .
C21 C 0.4508(4) 0.5374(4) 0.3934(5) 0.0253(16) Uani 1 1 d . . . . .
H21A H 0.4981 0.5851 0.4235 0.030 Uiso 1 1 calc R . . . .
H21B H 0.3857 0.5702 0.3761 0.030 Uiso 1 1 calc R . . . .
C13 C 0.7297(5) 0.2541(4) 0.5849(5) 0.0232(11) Uani 1 1 d . . . . .
C4 C 0.5951(5) 0.0407(4) 0.2679(5) 0.0258(12) Uani 1 1 d . . . . .
H4 H 0.6252 -0.0156 0.2408 0.031 Uiso 1 1 calc R . . . .
C6 C 0.6104(5) 0.1988(4) 0.3324(5) 0.0198(11) Uani 1 1 d . . . . .
C24 C 0.3637(5) 0.3687(4) 0.2697(5) 0.0240(11) Uani 1 1 d . . . . .
H24 H 0.3481 0.3169 0.2192 0.029 Uiso 1 1 calc R . . . .
C7 C 0.6639(4) 0.2908(4) 0.3602(4) 0.0195(10) Uani 1 1 d . . . . .
C15 C 0.9106(5) 0.2289(5) 0.5537(5) 0.0303(13) Uani 1 1 d . . . . .
H15 H 0.9793 0.2519 0.5495 0.036 Uiso 1 1 calc R . . . .
C1 C 0.3380(4) 0.1423(4) 0.3568(5) 0.0223(11) Uani 1 1 d . . . . .
C18 C 0.7103(5) 0.1599(5) 0.5605(5) 0.0268(12) Uani 1 1 d . . . . .
H18 H 0.6415 0.1369 0.5616 0.032 Uiso 1 1 calc R . . . .
C22 C 0.4987(5) 0.4985(4) 0.2935(5) 0.0255(11) Uani 1 1 d . . . . .
H22A H 0.4818 0.5423 0.2361 0.031 Uiso 1 1 calc R . . . .
H22B H 0.5745 0.4976 0.3012 0.031 Uiso 1 1 calc R . . . .
N4 N 0.9755(5) 0.0674(5) 0.5181(5) 0.0377(13) Uani 1 1 d . . . . .
C26 C 0.2430(4) 0.4248(4) 0.4130(7) 0.0274(10) Uani 1 1 d . . . . .
H26A H 0.2053 0.4835 0.4316 0.033 Uiso 1 1 calc R . . . .
H26B H 0.1961 0.3704 0.4246 0.033 Uiso 1 1 calc R . . . .
C23 C 0.4625(5) 0.4000(4) 0.2656(5) 0.0223(11) Uani 1 1 d . . . . .
H23 H 0.5056 0.3676 0.2122 0.027 Uiso 1 1 calc R . . . .
C9 C 0.5258(5) 0.2448(4) 0.7346(5) 0.0261(11) Uani 1 1 d . . . . .
H9 H 0.5709 0.2452 0.7923 0.031 Uiso 1 1 calc R . . . .
O6 O 1.0608(4) 0.1017(5) 0.5004(8) 0.066(2) Uani 1 1 d . . . . .
C10 C 0.4297(5) 0.2106(5) 0.7318(5) 0.0265(12) Uani 1 1 d . . . . .
H10 H 0.3931 0.1829 0.7877 0.032 Uiso 1 1 calc R . . . .
C17 C 0.7900(5) 0.0989(5) 0.5345(5) 0.0291(13) Uani 1 1 d . . . . .
H17 H 0.7767 0.0343 0.5176 0.035 Uiso 1 1 calc R . . . .
C11 C 0.2897(5) 0.1899(4) 0.6047(6) 0.0273(13) Uani 1 1 d . . . . .
H11A H 0.2521 0.2410 0.5697 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.2529 0.1717 0.6677 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.2949 0.1347 0.5587 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.6566(4) 0.1185(4) 0.2912(5) 0.0225(11) Uani 1 1 d . . . . .
H5 H 0.7287 0.1167 0.2792 0.027 Uiso 1 1 calc R . . . .
C3 C 0.4902(5) 0.0450(4) 0.2839(5) 0.0251(13) Uani 1 1 d . . . . .
H3 H 0.4473 -0.0069 0.2654 0.030 Uiso 1 1 calc R . . . .
C12 C 0.6472(5) 0.3241(4) 0.6173(5) 0.0224(12) Uani 1 1 d . . . . .
H12A H 0.6701 0.3572 0.6807 0.027 Uiso 1 1 calc R . . . .
H12B H 0.6392 0.3726 0.5624 0.027 Uiso 1 1 calc R . . . .
C16 C 0.8888(5) 0.1342(5) 0.5338(5) 0.0302(13) Uani 1 1 d . . . . .
C25 C 0.2709(5) 0.4290(4) 0.2979(5) 0.0276(12) Uani 1 1 d . . . . .
H25A H 0.2110 0.4072 0.2570 0.033 Uiso 1 1 calc R . . . .
H25B H 0.2849 0.4959 0.2787 0.033 Uiso 1 1 calc R . . . .


_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 O3 2.128(3) . ?
Ru1 O1 2.113(4) . ?
Ru1 N1 2.019(5) . ?
Ru1 C8 2.110(6) . ?
Ru1 C19 2.181(5) . ?
Ru1 C20 2.179(5) . ?
Ru1 C24 2.321(6) . ?
Ru1 C23 2.308(6) . ?
O3 C7 1.299(7) . ?
O1 C1 1.300(7) . ?
O4 C7 1.218(7) . ?
O5 N4 1.220(9) . ?
O2 C1 1.225(7) . ?
N1 C2 1.334(8) . ?
N1 C6 1.342(9) . ?
N2 C8 1.366(7) . ?
N2 C10 1.391(8) . ?
N2 C11 1.472(8) . ?
N3 C8 1.376(8) . ?
N3 C9 1.384(8) . ?
N3 C12 1.472(7) . ?
C2 C1 1.505(8) . ?
C2 C3 1.381(9) . ?
C19 H19 1.0000 . ?
C19 C20 1.393(8) . ?
C19 C26 1.511(9) . ?
C20 H20 1.0000 . ?
C20 C21 1.521(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.406(8) . ?
C14 C15 1.377(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.536(9) . ?
C13 C18 1.384(8) . ?
C13 C12 1.514(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(8) . ?
C4 C3 1.379(10) . ?
C6 C7 1.511(8) . ?
C6 C5 1.386(8) . ?
C24 H24 1.0000 . ?
C24 C23 1.358(9) . ?
C24 C25 1.518(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.506(9) . ?
N4 O6 1.230(9) . ?
N4 C16 1.480(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.536(10) . ?
C23 H23 1.0000 . ?
C9 H9 0.9500 . ?
C9 C10 1.338(9) . ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.377(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 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
O3 Ru1 C19 121.31(19) . . ?
O3 Ru1 C20 84.32(19) . . ?
O3 Ru1 C24 108.5(2) . . ?
O3 Ru1 C23 74.56(19) . . ?
O1 Ru1 O3 153.72(14) . . ?
O1 Ru1 C19 84.96(19) . . ?
O1 Ru1 C20 121.89(19) . . ?
O1 Ru1 C24 74.46(19) . . ?
O1 Ru1 C23 106.26(19) . . ?
N1 Ru1 O3 76.92(18) . . ?
N1 Ru1 O1 76.80(18) . . ?
N1 Ru1 C8 94.9(2) . . ?
N1 Ru1 C19 161.8(2) . . ?
N1 Ru1 C20 160.6(2) . . ?
N1 Ru1 C24 95.2(2) . . ?
N1 Ru1 C23 90.7(2) . . ?
C8 Ru1 O3 91.6(2) . . ?
C8 Ru1 O1 90.1(2) . . ?
C8 Ru1 C19 85.5(2) . . ?
C8 Ru1 C20 90.6(2) . . ?
C8 Ru1 C24 159.1(2) . . ?
C8 Ru1 C23 163.5(2) . . ?
C19 Ru1 C24 79.3(2) . . ?
C19 Ru1 C23 94.1(2) . . ?
C20 Ru1 C19 37.3(2) . . ?
C20 Ru1 C24 85.9(2) . . ?
C20 Ru1 C23 79.4(2) . . ?
C23 Ru1 C24 34.1(2) . . ?
C7 O3 Ru1 116.3(3) . . ?
C1 O1 Ru1 116.1(3) . . ?
C2 N1 Ru1 119.4(4) . . ?
C2 N1 C6 121.8(5) . . ?
C6 N1 Ru1 118.8(4) . . ?
C8 N2 C10 111.8(5) . . ?
C8 N2 C11 128.9(5) . . ?
C10 N2 C11 119.3(5) . . ?
C8 N3 C9 112.1(5) . . ?
C8 N3 C12 129.2(5) . . ?
C9 N3 C12 118.8(5) . . ?
N2 C8 Ru1 127.8(4) . . ?
N2 C8 N3 102.6(5) . . ?
N3 C8 Ru1 129.1(4) . . ?
N1 C2 C1 112.6(5) . . ?
N1 C2 C3 120.4(5) . . ?
C3 C2 C1 127.0(5) . . ?
Ru1 C19 H19 113.7 . . ?
C20 C19 Ru1 71.3(3) . . ?
C20 C19 H19 113.7 . . ?
C20 C19 C26 126.3(6) . . ?
C26 C19 Ru1 110.2(4) . . ?
C26 C19 H19 113.7 . . ?
Ru1 C20 H20 113.5 . . ?
C19 C20 Ru1 71.4(3) . . ?
C19 C20 H20 113.5 . . ?
C19 C20 C21 124.0(5) . . ?
C21 C20 Ru1 114.2(4) . . ?
C21 C20 H20 113.5 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.1(6) . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C20 C21 C22 113.8(5) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C14 C13 C12 116.7(5) . . ?
C18 C13 C14 119.5(6) . . ?
C18 C13 C12 123.8(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(5) . . ?
N1 C6 C7 113.6(5) . . ?
N1 C6 C5 120.2(5) . . ?
C5 C6 C7 126.2(5) . . ?
Ru1 C24 H24 113.7 . . ?
C23 C24 Ru1 72.4(3) . . ?
C23 C24 H24 113.7 . . ?
C23 C24 C25 125.4(6) . . ?
C25 C24 Ru1 110.3(4) . . ?
C25 C24 H24 113.7 . . ?
O3 C7 C6 114.0(5) . . ?
O4 C7 O3 125.2(5) . . ?
O4 C7 C6 120.8(5) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(6) . . ?
C16 C15 H15 120.6 . . ?
O1 C1 C2 115.0(5) . . ?
O2 C1 O1 124.7(5) . . ?
O2 C1 C2 120.3(5) . . ?
C13 C18 H18 119.6 . . ?
C13 C18 C17 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.7(5) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
O5 N4 O6 124.1(7) . . ?
O5 N4 C16 118.3(6) . . ?
O6 N4 C16 117.6(7) . . ?
C19 C26 H26A 108.7 . . ?
C19 C26 H26B 108.7 . . ?
C19 C26 C25 114.1(5) . . ?
H26A C26 H26B 107.6 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
Ru1 C23 H23 114.2 . . ?
C24 C23 Ru1 73.5(3) . . ?
C24 C23 C22 125.7(5) . . ?
C24 C23 H23 114.2 . . ?
C22 C23 Ru1 107.1(4) . . ?
C22 C23 H23 114.2 . . ?
N3 C9 H9 126.7 . . ?
C10 C9 N3 106.5(6) . . ?
C10 C9 H9 126.7 . . ?
N2 C10 H10 126.5 . . ?
C9 C10 N2 107.0(6) . . ?
C9 C10 H10 126.5 . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.3(6) . . ?
C16 C17 H17 120.8 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 H5 120.8 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
N3 C12 C13 113.6(5) . . ?
N3 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C15 C16 N4 118.6(6) . . ?
C17 C16 C15 122.5(6) . . ?
C17 C16 N4 118.8(6) . . ?
C24 C25 C26 113.5(5) . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?

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 O3 C7 O4 172.7(5) . . . . ?
Ru1 O3 C7 C6 -6.8(6) . . . . ?
Ru1 O1 C1 O2 -179.6(5) . . . . ?
Ru1 O1 C1 C2 -1.0(6) . . . . ?
Ru1 N1 C2 C1 -0.5(7) . . . . ?
Ru1 N1 C2 C3 -178.6(5) . . . . ?
Ru1 N1 C6 C7 -3.1(6) . . . . ?
Ru1 N1 C6 C5 177.0(5) . . . . ?
Ru1 C19 C20 C21 107.2(6) . . . . ?
Ru1 C19 C26 C25 -40.2(6) . . . . ?
Ru1 C20 C21 C22 -9.8(6) . . . . ?
Ru1 C24 C23 C22 -99.4(6) . . . . ?
Ru1 C24 C25 C26 -10.7(6) . . . . ?
O5 N4 C16 C15 161.8(6) . . . . ?
O5 N4 C16 C17 -14.2(9) . . . . ?
N1 C2 C1 O1 1.0(8) . . . . ?
N1 C2 C1 O2 179.6(6) . . . . ?
N1 C2 C3 C4 1.7(9) . . . . ?
N1 C6 C7 O3 6.5(7) . . . . ?
N1 C6 C7 O4 -173.0(5) . . . . ?
N1 C6 C5 C4 1.5(9) . . . . ?
N3 C9 C10 N2 1.1(7) . . . . ?
C8 N2 C10 C9 -0.6(7) . . . . ?
C8 N3 C9 C10 -1.3(7) . . . . ?
C8 N3 C12 C13 -92.2(7) . . . . ?
C2 N1 C6 C7 177.2(5) . . . . ?
C2 N1 C6 C5 -2.6(9) . . . . ?
C19 C20 C21 C22 -93.0(6) . . . . ?
C19 C26 C25 C24 33.8(7) . . . . ?
C20 C19 C26 C25 41.0(8) . . . . ?
C20 C21 C22 C23 32.9(7) . . . . ?
C14 C13 C18 C17 2.3(9) . . . . ?
C14 C13 C12 N3 -170.9(5) . . . . ?
C14 C15 C16 N4 -172.9(6) . . . . ?
C14 C15 C16 C17 3.0(10) . . . . ?
C21 C22 C23 Ru1 -37.6(6) . . . . ?
C21 C22 C23 C24 44.0(8) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C13 C18 C17 C16 0.1(10) . . . . ?
C6 N1 C2 C1 179.1(5) . . . . ?
C6 N1 C2 C3 1.1(9) . . . . ?
C7 C6 C5 C4 -178.4(5) . . . . ?
C15 C14 C13 C18 -2.2(9) . . . . ?
C15 C14 C13 C12 178.1(6) . . . . ?
C1 C2 C3 C4 -176.1(6) . . . . ?
C18 C13 C12 N3 9.4(9) . . . . ?
C18 C17 C16 C15 -2.8(10) . . . . ?
C18 C17 C16 N4 173.0(6) . . . . ?
C26 C19 C20 Ru1 -101.8(6) . . . . ?
C26 C19 C20 C21 5.4(9) . . . . ?
C23 C24 C25 C26 -93.1(7) . . . . ?
C9 N3 C8 Ru1 173.2(4) . . . . ?
C9 N3 C8 N2 0.9(6) . . . . ?
C9 N3 C12 C13 87.8(7) . . . . ?
O6 N4 C16 C15 -16.0(10) . . . . ?
O6 N4 C16 C17 168.0(8) . . . . ?
C10 N2 C8 Ru1 -172.6(4) . . . . ?
C10 N2 C8 N3 -0.2(6) . . . . ?
C11 N2 C8 Ru1 8.3(8) . . . . ?
C11 N2 C8 N3 -179.2(5) . . . . ?
C11 N2 C10 C9 178.6(5) . . . . ?
C5 C4 C3 C2 -2.7(9) . . . . ?
C5 C6 C7 O3 -173.6(6) . . . . ?
C5 C6 C7 O4 6.9(10) . . . . ?
C3 C2 C1 O1 178.9(6) . . . . ?
C3 C2 C1 O2 -2.5(10) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C12 N3 C8 Ru1 -6.8(9) . . . . ?
C12 N3 C8 N2 -179.1(5) . . . . ?
C12 N3 C9 C10 178.7(5) . . . . ?
C12 C13 C18 C17 -178.0(6) . . . . ?
C25 C24 C23 Ru1 102.7(6) . . . . ?
C25 C24 C23 C22 3.3(10) . . . . ?

_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 1.977
_oxdiff_exptl_absorpt_empirical_full_min 0.592
####################################################################### 
# 
# 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_ba92_lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2468879'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'4(C32 H29 N5 O8 Ru), 2(C2 H5.10 Cl4.69 O1.10), 4(C H2 Cl2), H2 O'
_chemical_formula_sum            'C136 H136.20 Cl17.37 N20 O35.20 Ru4'
_chemical_formula_weight         3634.17
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   9.9817(5)
_cell_length_b                   14.0691(8)
_cell_length_c                   26.5049(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.040(4)
_cell_angle_gamma                90
_cell_volume                     3716.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      77.8040
_cell_measurement_theta_min      3.3410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1845
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21596
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.118
_diffrn_reflns_theta_min         3.558
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00   2.00   0.50    3.50    --  -46.58 104.00-112.00   84
  2  ω     20.00  82.00   0.50    3.50    --   46.58-104.00 146.00  124
  3  ω   -173.00 -85.00   0.50   10.00    -- -102.00-104.00 146.00  176
  4  ω   -105.00 -70.00   0.50   10.00    -- -102.00 104.00-112.00   70
  5  ω    116.00 143.00   0.50   10.00    --  110.25 104.00-112.00   54
  6  ω     40.00 100.00   0.50   10.00    --  110.25-104.00 146.00  120
  7  ω     -4.00  29.00   0.50    3.50    --  -46.58  19.00 120.00   66
  8  ω     -3.00  26.00   0.50    3.50    --  -46.58  19.00-120.00   58
  9  ω     -5.00  20.00   0.50    3.50    --  -46.58  19.00 -30.00   50
 10  ω     -4.00  28.00   0.50    3.50    --  -46.58  19.00-150.00   64
 11  ω      0.00  27.00   0.50    3.50    --  -46.58  19.00 150.00   54
 12  ω    -29.00  26.00   0.50    3.50    --  -46.58  37.00   0.00  110
 13  ω    -28.00   9.00   0.50    3.50    --   46.58 -19.00 -30.00   74
 14  ω    -72.00 -47.00   0.50   10.00    -- -102.00  61.00  60.00   50
 15  ω   -121.00 -89.00   0.50   10.00    -- -102.00 -15.00  30.00   64
 16  ω   -163.00-135.00   0.50   10.00    -- -102.00 -15.00  30.00   56
 17  ω   -157.00-113.00   0.50   10.00    -- -102.00 -15.00 150.00   88
 18  ω    -72.00 -47.00   0.50   10.00    -- -102.00  61.00  30.00   50
 19  ω   -161.00-103.00   0.50   10.00    -- -102.00 -15.00-150.00  116
 20  ω     41.00  69.00   0.50   10.00    --  110.25-125.00 120.00   56
 21  ω     71.00 108.00   0.50   10.00    --  110.25-125.00-120.00   74
 22  ω     55.00  81.00   0.50   10.00    --  110.25 -94.00-120.00   52
 23  ω    147.00 175.00   0.50   10.00    --  110.25  15.00  60.00   56
 24  ω    106.00 140.00   0.50   10.00    --  110.25  15.00  60.00   68
 25  ω     39.00  74.00   0.50   10.00    --  110.25 -61.00 120.00   70
 26  ω     99.00 176.00   0.50   10.00    --  110.25  30.00 -30.00  154
 27  ω    147.00 173.00   0.50   10.00    --  110.25  61.00-120.00   52
 28  ω     54.00  81.00   0.50   10.00    --  110.25 -94.00-180.00   54
 29  ω     69.00 108.00   0.50   10.00    --  110.25-125.00-150.00   78
 30  ω     39.00 131.00   0.50   10.00    --  110.25 -77.00 -30.00  184
 31  ω     94.00 132.00   0.50   10.00    --  110.25  61.00-120.00   76
 32  ω     46.00  79.00   0.50   10.00    --  110.25 -61.00-180.00   66
 33  ω     72.00  97.00   0.50   10.00    --  110.25 -94.00-150.00   50
 34  ω     80.00 105.00   0.50   10.00    --  110.25-125.00 120.00   50
 35  ω     43.00  80.00   0.50   10.00    --  110.25 -61.00 150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0001953000
_diffrn_orient_matrix_UB_12      -0.1005437000
_diffrn_orient_matrix_UB_13      0.0230507000
_diffrn_orient_matrix_UB_21      -0.1076621000
_diffrn_orient_matrix_UB_22      -0.0311424000
_diffrn_orient_matrix_UB_23      -0.0404055000
_diffrn_orient_matrix_UB_31      0.1107682000
_diffrn_orient_matrix_UB_32      -0.0301805000
_diffrn_orient_matrix_UB_33      -0.0350428000
_diffrn_oxdiff_digest_frames     
;
01692ca3e618e9b80f277d3a1a5903e4a4000263ef3
;
_diffrn_oxdiff_digest_hkl        
;
01ab8847cb283726ff51c1939814042a29d2d2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5166
_reflns_number_total             7101
_reflns_odcompleteness_completeness 96.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.1017
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+54.3866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.2764
_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 O(H,H) groups
2. Restrained distances
 C35-Cl3 \\sim C35-Cl4 \\sim C35-Cl6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10) = Uanis(O9)
4. Others
 Sof(C34)=Sof(H34A)=Sof(H34B)=1-FVAR(1)
 Sof(Cl4)=Sof(Cl3)=Sof(Cl6)=Sof(O10)=Sof(H10A)=Sof(H10B)=Sof(C35)=Sof(H35)=
 FVAR(1)
 Fixed Sof: O9(0.25) H9A(0.25) H9B(0.25)
5.a Rotating group:
 O10(H10A,H10B), O9(H9A,H9B)
5.b Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C25(H25), C30(H30), C35(H35)
5.c Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C11(H11A,H11B), C27(H27A,H27B), C28(H28A,H28B), C32(H32A,
 H32B), C33(H33A,H33B), C31(H31A,H31B), C34(H34A,H34B)
5.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C24(H24), C21(H21), C10(H10), C3(H3), C4(H4), C5(H5), C13(H13),
 C23(H23), C17(H17), C16(H16), C14(H14), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_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 0.29927(7) 0.20622(6) 0.59265(3) 0.0369(2) Uani 1 1 d . . . . .
Cl2 Cl 0.8285(4) 0.5746(3) 0.66165(18) 0.0869(11) Uani 1 1 d . . . . .
Cl1 Cl 0.9566(8) 0.4982(4) 0.57696(19) 0.131(2) Uani 1 1 d . . . . .
O2 O 0.2458(8) -0.0346(6) 0.6779(3) 0.0524(19) Uani 1 1 d . . . . .
O1 O 0.2902(6) 0.0598(5) 0.6143(3) 0.0397(15) Uani 1 1 d . . . . .
O6 O 0.5541(11) 0.3209(7) 0.8699(4) 0.072(3) Uani 1 1 d . . . . .
O3 O 0.2995(8) 0.3515(5) 0.6074(3) 0.0496(18) Uani 1 1 d . . . . .
N3 N 0.6034(8) 0.2659(6) 0.6115(3) 0.043(2) Uani 1 1 d . . . . .
N1 N 0.2711(9) 0.2132(6) 0.6668(3) 0.0411(19) Uani 1 1 d . . . . .
C26 C 0.3227(12) 0.2475(9) 0.5151(4) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.4169 0.2670 0.5091 0.059 Uiso 1 1 calc R . . . .
C1 C 0.2684(10) 0.0457(8) 0.6607(4) 0.044(2) Uani 1 1 d . . . . .
O7 O 0.5703(10) -0.1873(11) 0.7995(5) 0.099(4) Uani 1 1 d . . . . .
N5 N 0.5601(10) 0.3925(9) 0.8452(4) 0.060(3) Uani 1 1 d . . . . .
O8 O 0.5998(12) -0.3066(10) 0.7523(6) 0.114(5) Uani 1 1 d . . . . .
C18 C 0.5847(11) 0.3629(9) 0.6295(4) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.5012 0.3891 0.6133 0.059 Uiso 1 1 calc R . . . .
H18B H 0.6603 0.4026 0.6192 0.059 Uiso 1 1 calc R . . . .
N2 N 0.5881(7) 0.1181(6) 0.5947(3) 0.0397(19) Uani 1 1 d . . . . .
C6 C 0.2579(10) 0.3001(8) 0.6884(4) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.7251(11) 0.1374(9) 0.5994(4) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.7969 0.0940 0.5959 0.063 Uiso 1 1 calc R . . . .
C24 C 0.5541(10) 0.4581(7) 0.7077(4) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.5405 0.5127 0.6869 0.055 Uiso 1 1 calc R . . . .
C21 C 0.5850(11) 0.2981(10) 0.7694(5) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.5947 0.2432 0.7902 0.066 Uiso 1 1 calc R . . . .
C10 C 0.7342(11) 0.2329(9) 0.6102(4) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.8140 0.2691 0.6157 0.062 Uiso 1 1 calc R . . . .
O4 O 0.2495(9) 0.4618(6) 0.6650(3) 0.061(2) Uani 1 1 d . . . . .
C22 C 0.5646(11) 0.3861(9) 0.7902(4) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.2444(10) 0.1364(9) 0.7445(4) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.2428 0.0796 0.7638 0.059 Uiso 1 1 calc R . . . .
C2 C 0.2569(9) 0.1317(8) 0.6935(4) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.2341(11) 0.2228(10) 0.7679(4) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.2233 0.2257 0.8032 0.064 Uiso 1 1 calc R . . . .
C29 C 0.0827(9) 0.2579(8) 0.5680(4) 0.046(3) Uani 1 1 d . . . . .
H29 H 0.0384 0.2990 0.5930 0.055 Uiso 1 1 calc R . . . .
C11 C 0.5494(10) 0.0174(8) 0.5854(4) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.4541 0.0145 0.5731 0.052 Uiso 1 1 calc R . . . .
H11B H 0.6044 -0.0093 0.5588 0.052 Uiso 1 1 calc R . . . .
O5 O 0.5617(9) 0.4735(7) 0.8633(3) 0.066(2) Uani 1 1 d . . . . .
C7 C 0.2644(10) 0.3816(10) 0.6521(5) 0.054(3) Uani 1 1 d . . . . .
C5 C 0.2395(10) 0.3053(9) 0.7402(5) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.2308 0.3652 0.7562 0.061 Uiso 1 1 calc R . . . .
C13 C 0.5749(12) -0.1403(9) 0.6261(5) 0.061(3) Uani 1 1 d . . . . .
H13 H 0.5750 -0.1670 0.5932 0.073 Uiso 1 1 calc R . . . .
C23 C 0.5518(11) 0.4650(8) 0.7605(5) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.5412 0.5255 0.7757 0.061 Uiso 1 1 calc R . . . .
C25 C 0.3089(11) 0.1521(9) 0.5161(4) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.3939 0.1171 0.5102 0.054 Uiso 1 1 calc R . . . .
C17 C 0.5730(11) -0.0054(9) 0.6802(5) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.5710 0.0615 0.6852 0.063 Uiso 1 1 calc R . . . .
C30 C 0.0777(9) 0.1637(9) 0.5770(4) 0.049(3) Uani 1 1 d . . . . .
H30 H 0.0296 0.1459 0.6078 0.059 Uiso 1 1 calc R . . . .
C19 C 0.5768(10) 0.3689(9) 0.6864(4) 0.052(3) Uani 1 1 d . . . . .
C12 C 0.5684(10) -0.0396(9) 0.6313(4) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.2241(13) 0.3209(10) 0.4977(5) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.2223 0.3253 0.4604 0.072 Uiso 1 1 calc R . . . .
H27B H 0.2524 0.3834 0.5117 0.072 Uiso 1 1 calc R . . . .
N4 N 0.5869(12) -0.2243(12) 0.7578(6) 0.085(4) Uani 1 1 d . . . . .
C28 C 0.0822(12) 0.2973(11) 0.5143(5) 0.064(3) Uani 1 1 d . . . . .
H28A H 0.0267 0.3556 0.5123 0.076 Uiso 1 1 calc R . . . .
H28B H 0.0404 0.2501 0.4907 0.076 Uiso 1 1 calc R . . . .
C32 C 0.1823(11) 0.0986(9) 0.4971(4) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.1409 0.1331 0.4677 0.063 Uiso 1 1 calc R . . . .
H32B H 0.2087 0.0349 0.4854 0.063 Uiso 1 1 calc R . . . .
C33 C 0.9771(17) 0.5707(11) 0.6284(7) 0.089(5) Uani 1 1 d . . . . .
H33A H 1.0004 0.6356 0.6174 0.107 Uiso 1 1 calc R . . . .
H33B H 1.0518 0.5468 0.6510 0.107 Uiso 1 1 calc R . . . .
C8 C 0.5136(9) 0.1967(8) 0.6024(4) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.5801(12) -0.1609(10) 0.7140(6) 0.063(3) Uani 1 1 d . . . . .
C16 C 0.5803(11) -0.0635(12) 0.7222(5) 0.067(4) Uani 1 1 d . . . . .
H16 H 0.5853 -0.0379 0.7554 0.080 Uiso 1 1 calc R . . . .
C31 C 0.0778(10) 0.0868(9) 0.5364(4) 0.049(3) Uani 1 1 d . . . . .
H31A H 0.0923 0.0245 0.5532 0.058 Uiso 1 1 calc R . . . .
H31B H -0.0121 0.0851 0.5187 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5808(14) -0.1994(10) 0.6667(6) 0.068(4) Uani 1 1 d . . . . .
H14 H 0.5854 -0.2663 0.6623 0.082 Uiso 1 1 calc R . . . .
C20 C 0.5910(12) 0.2918(11) 0.7169(4) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.6054 0.2314 0.7021 0.069 Uiso 1 1 calc R . . . .
Cl4 Cl 0.4841(7) 0.4026(5) 0.4199(3) 0.076(2) Uani 0.550(9) 1 d D . P A 1
Cl3 Cl 0.7069(10) 0.3818(9) 0.4959(4) 0.124(4) Uani 0.550(9) 1 d D . P A 1
Cl5 Cl 0.3162(7) 0.8509(5) 0.5221(2) 0.091(3) Uani 0.693(15) 1 d . . . B 2
Cl6 Cl 0.7407(13) 0.3032(7) 0.4081(3) 0.120(4) Uani 0.550(9) 1 d D . P . .
C34 C 0.760(4) 0.185(3) 0.4269(13) 0.085(13) Uani 0.450(9) 1 d . . P A 2
H34A H 0.7270 0.1441 0.3983 0.102 Uiso 0.450(9) 1 calc R . P A 2
H34B H 0.8568 0.1720 0.4327 0.102 Uiso 0.450(9) 1 calc R . P A 2
O10 O 0.776(2) 0.1815(14) 0.3936(10) 0.085(6) Uani 0.550(9) 1 d . . P A -2
H10A H 0.7060 0.1449 0.3888 0.127 Uiso 0.550(9) 1 d GR . P A -2
H10B H 0.7633 0.2337 0.3768 0.127 Uiso 0.550(9) 1 d GR . P A -2
O9 O 0.517(5) 0.478(3) 0.491(2) 0.085(6) Uani 0.25 1 d . . P C -2
H9A H 0.4851 0.4329 0.5103 0.127 Uiso 0.25 1 d GR . P C -2
H9B H 0.5193 0.5276 0.5107 0.127 Uiso 0.25 1 d GR . P C -2
C35 C 0.6578(16) 0.400(2) 0.4326(6) 0.110(14) Uani 0.550(9) 1 d D . P A 1
H35 H 0.6984 0.4605 0.4205 0.132 Uiso 0.550(9) 1 calc R . P A 1


_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 2.141(7) . ?
Ru1 O3 2.081(7) . ?
Ru1 N1 2.003(9) . ?
Ru1 C26 2.161(10) . ?
Ru1 C29 2.341(9) . ?
Ru1 C25 2.175(10) . ?
Ru1 C30 2.308(9) . ?
Ru1 C8 2.145(9) . ?
Cl2 C33 1.765(17) . ?
Cl1 C33 1.707(19) . ?
O2 C1 1.243(13) . ?
O1 C1 1.277(13) . ?
O6 N5 1.203(14) . ?
O3 C7 1.324(14) . ?
N3 C18 1.460(15) . ?
N3 C10 1.387(14) . ?
N3 C8 1.337(13) . ?
N1 C6 1.359(14) . ?
N1 C2 1.359(13) . ?
C26 H26 1.0000 . ?
C26 C25 1.350(17) . ?
C26 C27 1.483(16) . ?
C1 C2 1.498(16) . ?
O7 N4 1.24(2) . ?
N5 C22 1.465(15) . ?
N5 O5 1.236(14) . ?
O8 N4 1.18(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.517(16) . ?
N2 C9 1.393(13) . ?
N2 C11 1.485(14) . ?
N2 C8 1.355(13) . ?
C6 C7 1.501(18) . ?
C6 C5 1.396(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(18) . ?
C24 H24 0.9500 . ?
C24 C23 1.405(17) . ?
C24 C19 1.399(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(17) . ?
C21 C20 1.399(16) . ?
C10 H10 0.9500 . ?
O4 C7 1.190(15) . ?
C22 C23 1.363(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.367(15) . ?
C3 C4 1.371(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(18) . ?
C29 H29 1.0000 . ?
C29 C30 1.347(16) . ?
C29 C28 1.526(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.462(16) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.426(18) . ?
C13 C14 1.358(19) . ?
C23 H23 0.9500 . ?
C25 H25 1.0000 . ?
C25 C32 1.532(15) . ?
C17 H17 0.9500 . ?
C17 C12 1.381(17) . ?
C17 C16 1.379(18) . ?
C30 H30 1.0000 . ?
C30 C31 1.527(16) . ?
C19 C20 1.356(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.543(18) . ?
N4 C15 1.463(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.521(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C15 C16 1.39(2) . ?
C15 C14 1.37(2) . ?
C16 H16 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C14 H14 0.9500 . ?
C20 H20 0.9500 . ?
Cl4 C35 1.749(15) . ?
Cl3 C35 1.742(16) . ?
Cl5 C34 1.66(3) 3_666 ?
Cl6 C34 1.75(5) . ?
Cl6 H10B 1.3097 . ?
Cl6 C35 1.739(17) . ?
C34 Cl5 1.66(3) 3_666 ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O10 H10A 0.8698 . ?
O10 H10B 0.8644 . ?
O9 H9A 0.8730 . ?
O9 H9B 0.8722 . ?
C35 H35 1.0000 . ?

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 C26 121.4(4) . . ?
O1 Ru1 C29 108.8(3) . . ?
O1 Ru1 C25 85.3(4) . . ?
O1 Ru1 C30 75.2(4) . . ?
O1 Ru1 C8 87.9(3) . . ?
O3 Ru1 O1 153.4(3) . . ?
O3 Ru1 C26 85.2(4) . . ?
O3 Ru1 C29 74.9(4) . . ?
O3 Ru1 C25 121.3(4) . . ?
O3 Ru1 C30 106.2(4) . . ?
O3 Ru1 C8 92.7(4) . . ?
N1 Ru1 O1 77.0(3) . . ?
N1 Ru1 O3 76.5(3) . . ?
N1 Ru1 C26 161.5(4) . . ?
N1 Ru1 C29 94.8(4) . . ?
N1 Ru1 C25 161.6(4) . . ?
N1 Ru1 C30 90.4(4) . . ?
N1 Ru1 C8 94.3(4) . . ?
C26 Ru1 C29 78.2(4) . . ?
C26 Ru1 C25 36.3(4) . . ?
C26 Ru1 C30 92.8(4) . . ?
C25 Ru1 C29 86.2(4) . . ?
C25 Ru1 C30 80.3(4) . . ?
C30 Ru1 C29 33.7(4) . . ?
C8 Ru1 C26 88.5(4) . . ?
C8 Ru1 C29 162.4(4) . . ?
C8 Ru1 C25 89.9(4) . . ?
C8 Ru1 C30 161.1(4) . . ?
C1 O1 Ru1 114.9(6) . . ?
C7 O3 Ru1 119.0(8) . . ?
C10 N3 C18 117.2(9) . . ?
C8 N3 C18 130.0(9) . . ?
C8 N3 C10 112.0(9) . . ?
C6 N1 Ru1 118.7(7) . . ?
C2 N1 Ru1 119.5(7) . . ?
C2 N1 C6 121.7(9) . . ?
Ru1 C26 H26 111.9 . . ?
C25 C26 Ru1 72.4(7) . . ?
C25 C26 H26 111.9 . . ?
C25 C26 C27 129.2(12) . . ?
C27 C26 Ru1 112.3(8) . . ?
C27 C26 H26 111.9 . . ?
O2 C1 O1 122.7(11) . . ?
O2 C1 C2 120.0(10) . . ?
O1 C1 C2 117.0(9) . . ?
O6 N5 C22 119.6(11) . . ?
O6 N5 O5 124.2(11) . . ?
O5 N5 C22 116.2(11) . . ?
N3 C18 H18A 109.0 . . ?
N3 C18 H18B 109.0 . . ?
N3 C18 C19 113.1(10) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C9 N2 C11 116.5(9) . . ?
C8 N2 C9 111.8(9) . . ?
C8 N2 C11 131.6(8) . . ?
N1 C6 C7 114.1(10) . . ?
N1 C6 C5 118.8(10) . . ?
C5 C6 C7 127.1(11) . . ?
N2 C9 H9 127.4 . . ?
C10 C9 N2 105.2(10) . . ?
C10 C9 H9 127.4 . . ?
C23 C24 H24 120.8 . . ?
C19 C24 H24 120.8 . . ?
C19 C24 C23 118.3(10) . . ?
C22 C21 H21 121.0 . . ?
C22 C21 C20 118.1(12) . . ?
C20 C21 H21 121.0 . . ?
N3 C10 H10 126.9 . . ?
C9 C10 N3 106.3(10) . . ?
C9 C10 H10 126.9 . . ?
C21 C22 N5 117.8(11) . . ?
C23 C22 N5 121.2(11) . . ?
C23 C22 C21 121.0(11) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(11) . . ?
C4 C3 H3 119.9 . . ?
N1 C2 C1 111.6(9) . . ?
N1 C2 C3 119.4(10) . . ?
C3 C2 C1 128.8(10) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(11) . . ?
C5 C4 H4 119.9 . . ?
Ru1 C29 H29 115.3 . . ?
C30 C29 Ru1 71.8(5) . . ?
C30 C29 H29 115.3 . . ?
C30 C29 C28 121.6(12) . . ?
C28 C29 Ru1 109.3(7) . . ?
C28 C29 H29 115.3 . . ?
N2 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 N2 111.4(9) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
O3 C7 C6 110.6(11) . . ?
O4 C7 O3 127.2(13) . . ?
O4 C7 C6 122.0(11) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(11) . . ?
C4 C5 H5 120.3 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C14 C13 C12 122.1(13) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.9(10) . . ?
C22 C23 H23 119.6 . . ?
Ru1 C25 H25 113.5 . . ?
C26 C25 Ru1 71.3(7) . . ?
C26 C25 H25 113.5 . . ?
C26 C25 C32 124.4(10) . . ?
C32 C25 Ru1 113.6(7) . . ?
C32 C25 H25 113.5 . . ?
C12 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C16 C17 C12 123.2(13) . . ?
Ru1 C30 H30 114.5 . . ?
C29 C30 Ru1 74.5(6) . . ?
C29 C30 H30 114.5 . . ?
C29 C30 C31 124.8(11) . . ?
C31 C30 Ru1 105.9(6) . . ?
C31 C30 H30 114.5 . . ?
C24 C19 C18 117.9(11) . . ?
C20 C19 C18 122.6(11) . . ?
C20 C19 C24 119.5(11) . . ?
C13 C12 C11 117.9(11) . . ?
C17 C12 C11 125.9(11) . . ?
C17 C12 C13 116.0(11) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.4(11) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
O7 N4 C15 116.6(16) . . ?
O8 N4 O7 122.9(16) . . ?
O8 N4 C15 120.3(18) . . ?
C29 C28 C27 112.8(9) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C25 C32 H32A 108.7 . . ?
C25 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C31 C32 C25 114.4(9) . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
Cl2 C33 H33A 109.6 . . ?
Cl2 C33 H33B 109.6 . . ?
Cl1 C33 Cl2 110.4(10) . . ?
Cl1 C33 H33A 109.6 . . ?
Cl1 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N3 C8 Ru1 129.2(8) . . ?
N3 C8 N2 104.7(8) . . ?
N2 C8 Ru1 125.8(7) . . ?
C16 C15 N4 118.6(15) . . ?
C14 C15 N4 119.0(15) . . ?
C14 C15 C16 122.3(13) . . ?
C17 C16 C15 117.4(13) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C32 C31 C30 115.5(9) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C13 C14 C15 118.9(14) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C21 C20 H20 118.9 . . ?
C19 C20 C21 122.2(13) . . ?
C19 C20 H20 118.9 . . ?
C34 Cl6 H10B 56.5 . . ?
Cl5 C34 Cl6 118(3) 3_666 . ?
Cl5 C34 H34A 107.8 3_666 . ?
Cl5 C34 H34B 107.8 3_666 . ?
Cl6 C34 H34A 107.8 . . ?
Cl6 C34 H34B 107.8 . . ?
H34A C34 H34B 107.1 . . ?
H10A O10 H10B 109.7 . . ?
H9A O9 H9B 103.9 . . ?
Cl4 C35 H35 109.7 . . ?
Cl3 C35 Cl4 114.4(12) . . ?
Cl3 C35 H35 109.7 . . ?
Cl6 C35 Cl4 115.4(14) . . ?
Cl6 C35 Cl3 97.3(11) . . ?
Cl6 C35 H35 109.7 . . ?

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 C1 O2 171.9(8) . . . . ?
Ru1 O1 C1 C2 -1.9(11) . . . . ?
Ru1 O3 C7 C6 12.0(11) . . . . ?
Ru1 O3 C7 O4 -173.8(9) . . . . ?
Ru1 N1 C6 C7 0.9(11) . . . . ?
Ru1 N1 C6 C5 -179.4(7) . . . . ?
Ru1 N1 C2 C1 1.3(11) . . . . ?
Ru1 N1 C2 C3 176.8(7) . . . . ?
Ru1 C26 C25 C32 106.3(11) . . . . ?
Ru1 C26 C27 C28 -44.3(13) . . . . ?
Ru1 C29 C30 C31 -98.8(9) . . . . ?
Ru1 C29 C28 C27 -17.5(14) . . . . ?
Ru1 C25 C32 C31 -4.3(13) . . . . ?
Ru1 C30 C31 C32 -35.2(12) . . . . ?
O2 C1 C2 N1 -173.5(9) . . . . ?
O2 C1 C2 C3 11.5(16) . . . . ?
O1 C1 C2 N1 0.5(12) . . . . ?
O1 C1 C2 C3 -174.4(10) . . . . ?
O6 N5 C22 C21 -10.9(16) . . . . ?
O6 N5 C22 C23 170.4(11) . . . . ?
N3 C18 C19 C24 -177.7(9) . . . . ?
N3 C18 C19 C20 2.3(15) . . . . ?
N1 C6 C7 O3 -8.3(12) . . . . ?
N1 C6 C7 O4 177.2(10) . . . . ?
N1 C6 C5 C4 -0.5(15) . . . . ?
C26 C25 C32 C31 -87.2(15) . . . . ?
C26 C27 C28 C29 40.4(16) . . . . ?
O7 N4 C15 C16 11.5(17) . . . . ?
O7 N4 C15 C14 -171.8(12) . . . . ?
N5 C22 C23 C24 -179.0(10) . . . . ?
O8 N4 C15 C16 -172.8(13) . . . . ?
O8 N4 C15 C14 3.9(19) . . . . ?
C18 N3 C10 C9 171.3(10) . . . . ?
C18 N3 C8 Ru1 16.7(16) . . . . ?
C18 N3 C8 N2 -170.2(10) . . . . ?
C18 C19 C20 C21 179.3(10) . . . . ?
N2 C9 C10 N3 0.1(13) . . . . ?
N2 C11 C12 C13 -161.6(9) . . . . ?
N2 C11 C12 C17 22.5(14) . . . . ?
C6 N1 C2 C1 176.8(9) . . . . ?
C6 N1 C2 C3 -7.7(14) . . . . ?
C9 N2 C11 C12 75.1(12) . . . . ?
C9 N2 C8 Ru1 174.1(7) . . . . ?
C9 N2 C8 N3 0.6(12) . . . . ?
C24 C19 C20 C21 -0.7(17) . . . . ?
C21 C22 C23 C24 2.4(17) . . . . ?
C10 N3 C18 C19 -87.4(12) . . . . ?
C10 N3 C8 Ru1 -173.7(8) . . . . ?
C10 N3 C8 N2 -0.5(12) . . . . ?
C22 C21 C20 C19 -0.3(17) . . . . ?
C3 C4 C5 C6 -1.1(16) . . . . ?
C2 N1 C6 C7 -174.6(9) . . . . ?
C2 N1 C6 C5 5.0(14) . . . . ?
C2 C3 C4 C5 -1.5(16) . . . . ?
C4 C3 C2 N1 5.9(15) . . . . ?
C4 C3 C2 C1 -179.5(10) . . . . ?
C29 C30 C31 C32 46.7(14) . . . . ?
C11 N2 C9 C10 -177.0(9) . . . . ?
C11 N2 C8 Ru1 -10.1(16) . . . . ?
C11 N2 C8 N3 176.5(10) . . . . ?
O5 N5 C22 C21 169.6(10) . . . . ?
O5 N5 C22 C23 -9.1(16) . . . . ?
C7 C6 C5 C4 179.1(10) . . . . ?
C5 C6 C7 O3 172.1(10) . . . . ?
C5 C6 C7 O4 -2.4(17) . . . . ?
C23 C24 C19 C18 -177.6(10) . . . . ?
C23 C24 C19 C20 2.4(16) . . . . ?
C25 C26 C27 C28 40.7(17) . . . . ?
C25 C32 C31 C30 28.0(15) . . . . ?
C30 C29 C28 C27 -97.5(13) . . . . ?
C19 C24 C23 C22 -3.3(16) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C12 C17 C16 C15 -1.4(17) . . . . ?
C27 C26 C25 Ru1 -104.8(12) . . . . ?
C27 C26 C25 C32 1.6(19) . . . . ?
N4 C15 C16 C17 -179.6(11) . . . . ?
N4 C15 C14 C13 -179.8(12) . . . . ?
C28 C29 C30 Ru1 101.9(9) . . . . ?
C28 C29 C30 C31 3.1(15) . . . . ?
C8 N3 C18 C19 81.7(13) . . . . ?
C8 N3 C10 C9 0.3(13) . . . . ?
C8 N2 C9 C10 -0.5(13) . . . . ?
C8 N2 C11 C12 -100.6(12) . . . . ?
C16 C17 C12 C11 174.6(10) . . . . ?
C16 C17 C12 C13 -1.4(16) . . . . ?
C16 C15 C14 C13 -3(2) . . . . ?
C14 C13 C12 C11 -174.3(11) . . . . ?
C14 C13 C12 C17 2.1(17) . . . . ?
C14 C15 C16 C17 3.9(19) . . . . ?
C20 C21 C22 N5 -179.3(10) . . . . ?
C20 C21 C22 C23 -0.5(17) . . . . ?
C34 Cl6 C35 Cl4 -78(2) . . . . ?
C34 Cl6 C35 Cl3 43(2) . . . . ?
C35 Cl6 C34 Cl5 1(4) . . . 3_666 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.578
####################################################################### 
# 
# 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_ba34_lt3_auto
_database_code_depnum_ccdc_archive 'CCDC 2468881'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H53 N6 O8 Ru2'
_chemical_formula_sum            'C46 H53 N6 O8 Ru2'
_chemical_formula_weight         1020.08
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.30480(10)
_cell_length_b                   13.5619(2)
_cell_length_c                   12.14960(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.6700(10)
_cell_angle_gamma                90
_cell_volume                     2177.42(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21776
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.6520
_cell_measurement_theta_min      3.6600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.200
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.028
_diffrn_reflns_theta_min         4.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 118.00   0.50    0.06    --   46.95  57.00 -30.00  172
  2  ω     32.00 118.00   0.50    0.06    --   46.95  57.00 -90.00  172
  3  ω     33.00 118.00   0.50    0.06    --   46.95  52.00-116.00  170
  4  ω     24.00 119.00   0.50    0.06    --   46.95  77.00  30.00  190
  5  ω     24.00 119.00   0.50    0.06    --   46.95  77.00 150.00  190
  6  ω     32.00 118.00   0.50    0.06    --   46.95  57.00 120.00  172
  7  ω     38.00 106.00   0.50    0.15    --  110.25 -94.00  90.00  136
  8  ω     18.00  95.00   0.50    0.06    --   46.95-125.00 120.00  154
  9  ω     38.00 111.00   0.50    0.15    --  110.25-125.00  30.00  146
 10  ω     38.00 111.00   0.50    0.15    --  110.25-125.00  90.00  146
 11  ω     38.00 111.00   0.50    0.15    --  110.25-125.00   0.00  146
 12  ω     38.00 106.00   0.50    0.15    --  110.25 -94.00   0.00  136
 13  ω     38.00 111.00   0.50    0.15    --  110.25-125.00-150.00  146
 14  ω     38.00 111.00   0.50    0.15    --  110.25-125.00-180.00  146
 15  ω     38.00 106.00   0.50    0.15    --  110.25 -94.00-150.00  136
 16  ω     38.00  80.00   0.50    0.15    --  110.25 -61.00-120.00   84
 17  ω     38.00  80.00   0.50    0.15    --  110.25 -61.00-150.00   84
 18  ω     38.00  80.00   0.50    0.15    --  110.25 -61.00   0.00   84
 19  ω     38.00  80.00   0.50    0.15    --  110.25 -61.00  60.00   84
 20  ω     38.00  64.00   0.50    0.15    --  110.25 -52.00  97.00   52
 21  ω     38.00  80.00   0.50    0.15    --  110.25 -61.00 150.00   84
 22  ω     38.00  80.00   0.50    0.15    --  110.25 -61.00 120.00   84
 23  ω    -27.00  13.00   0.50    0.06    --   46.95 -19.00 -90.00   80
 24  ω    -24.00  61.00   0.50    0.06    --   46.95 -52.00  97.00  170
 25  ω     97.00 175.00   0.50    0.15    --  110.25  15.00   0.00  156
 26  ω     88.00 178.00   0.50    0.15    --  110.25  77.00-180.00  180
 27  ω     94.00 178.00   0.50    0.15    --  110.25  61.00-150.00  168
 28  ω     98.00 178.00   0.50    0.15    --  110.25  30.00-180.00  160
 29  ω     97.00 178.00   0.50    0.15    --  110.25  52.00-116.00  162
 30  ω     98.00 178.00   0.50    0.15    --  110.25  45.00 -90.00  160
 31  ω     97.00 175.00   0.50    0.15    --  110.25  15.00 -30.00  156
 32  ω     98.00 178.00   0.50    0.15    --  110.25  30.00  60.00  160
 33  ω     98.00 178.00   0.50    0.15    --  110.25  45.00 120.00  160
 34  ω     88.00 178.00   0.50    0.15    --  110.25  77.00 150.00  180
 35  ω     -5.00  29.00   0.50    0.06    --  -46.95  19.00  30.00   68
 36  ω    -56.00 -29.00   0.50    0.15    -- -102.00  52.00-116.00   54
 37  ω    -72.00 -29.00   0.50    0.15    -- -102.00  61.00-150.00   86
 38  ω    -56.00  26.00   0.50    0.06    --  -46.95  52.00-116.00  164
 39  ω    -72.00 -29.00   0.50    0.15    -- -102.00  61.00  30.00   86
 40  ω   -112.00 -29.00   0.50    0.15    -- -102.00 125.00 -90.00  166
 41  ω   -175.00-105.00   0.50    0.15    -- -102.00 -77.00 -60.00  140
 42  ω   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00   0.00  192
 43  ω   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00  30.00  192
 44  ω   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00 150.00  192
 45  ω   -175.00 -85.00   0.50    0.15    -- -102.00 -61.00  90.00  180
 46  ω   -175.00 -85.00   0.50    0.15    -- -102.00 -61.00  60.00  180
 47  ω   -174.00 -88.00   0.50    0.15    -- -102.00 -52.00  97.00  172
 48  ω   -118.00 -33.00   0.50    0.06    --  -46.95 -52.00  97.00  170
 49  ω   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00 -30.00  192
 50  ω   -175.00 -79.00   0.50    0.15    -- -102.00 -77.00-180.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057830000
_diffrn_orient_matrix_UB_12      -0.0705977000
_diffrn_orient_matrix_UB_13      0.0998475000
_diffrn_orient_matrix_UB_21      -0.1147255000
_diffrn_orient_matrix_UB_22      0.0120224000
_diffrn_orient_matrix_UB_23      0.0039915000
_diffrn_orient_matrix_UB_31      -0.0200643000
_diffrn_orient_matrix_UB_32      -0.0881587000
_diffrn_orient_matrix_UB_33      -0.0793939000
_diffrn_oxdiff_digest_frames     
;
01f674b771164bea1bb6110b41b6117e9200042a530
;
_diffrn_oxdiff_digest_hkl        
;
0125d074c05ff7282f9b4558350e8eaf104151
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2402
_reflns_number_total             2421
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0084P)²+15.3204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0799
_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. Rigid body (RIGU) restrains
 C11, C12A, C12B, C13A, C13B, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H11A)=Sof(H14A)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C12B)=Sof(H12C)=
 Sof(H12D)=1-FVAR(1)
 Sof(H11)=Sof(H14)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
 FVAR(1)
 Fixed Sof: C7A(0.5) H7AA(0.5) H7AB(0.5) C8(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) C10(0.5) H10A(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) H10(0.25)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C11(H11A), C14(H14), C14(H14A)
4.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C12A(H12A,H12B), C13A(H13A,H13B), C13B(H13C,H13D), C12B(H12C,
 H12D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C10(H10A)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C7B(H7BA,H7BB,H7BC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.70674(3) 0.5000 0.34477(3) 0.02093(10) Uani 1 2 d S T P A .
O1 O 0.71459(18) 0.34758(15) 0.30680(17) 0.0266(5) Uani 1 1 d . . . . .
N1 N 0.7462(3) 0.5000 0.1890(3) 0.0226(7) Uani 1 2 d S T P . .
N2 N 0.4888(2) 0.4214(2) 0.2617(2) 0.0295(6) Uani 1 1 d . . . . .
O2 O 0.7528(3) 0.24271(19) 0.1764(2) 0.0568(9) Uani 1 1 d . . . . .
C5 C 0.5514(3) 0.5000 0.2871(3) 0.0227(9) Uani 1 2 d S T P A .
C2 C 0.7591(2) 0.4137(2) 0.1391(3) 0.0254(6) Uani 1 1 d . . . . .
C11 C 0.6728(3) 0.5514(3) 0.5070(2) 0.0328(8) Uani 1 1 d . U . . .
H11 H 0.6062 0.5848 0.5100 0.039 Uiso 0.48(2) 1 calc R . . A 2
H11A H 0.6020 0.5770 0.5021 0.039 Uiso 0.52(2) 1 calc R . . A 3
C3 C 0.7874(3) 0.4115(3) 0.0334(3) 0.0333(8) Uani 1 1 d . . . . .
H3 H 0.7968 0.3505 -0.0026 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3924(3) 0.4506(3) 0.2184(3) 0.0348(8) Uani 1 1 d . . . . .
H6 H 0.3371 0.4088 0.1936 0.042 Uiso 1 1 calc R . . . .
C1 C 0.7413(3) 0.3263(2) 0.2106(3) 0.0320(7) Uani 1 1 d . . . . .
C4 C 0.8018(4) 0.5000 -0.0189(4) 0.0340(11) Uani 1 2 d S T P . .
H4 H 0.8218 0.5000 -0.0915 0.041 Uiso 1 2 calc RS T P . .
C14 C 0.8659(3) 0.5494(3) 0.4218(3) 0.0342(8) Uani 1 1 d . U . . .
H14 H 0.9052 0.5741 0.3621 0.041 Uiso 0.48(2) 1 calc R . . A 2
H14A H 0.9098 0.5834 0.3722 0.041 Uiso 0.52(2) 1 calc R . . A 3
C7A C 0.5093(17) 0.318(2) 0.2627(12) 0.028(3) Uani 0.5 1 d . . . B 1
H7AA H 0.4541 0.2836 0.2957 0.034 Uiso 0.5 1 calc R . . B 1
H7AB H 0.5726 0.3058 0.3123 0.034 Uiso 0.5 1 calc R . . B 1
C8 C 0.5197(5) 0.2705(5) 0.1534(6) 0.0298(14) Uani 0.5 1 d . . . B 1
C9 C 0.5346(5) 0.1584(6) 0.1634(6) 0.0368(16) Uani 0.5 1 d . . . B 1
H9A H 0.6012 0.1443 0.2038 0.055 Uiso 0.5 1 calc GR . . B 1
H9B H 0.5304 0.1293 0.0892 0.055 Uiso 0.5 1 calc GR . . B 1
H9C H 0.4817 0.1301 0.2036 0.055 Uiso 0.5 1 calc GR . . B 1
C10 C 0.5176(6) 0.3197(6) 0.0587(6) 0.0422(18) Uani 0.5 1 d . . . B 1
H10A H 0.5541 0.3792 0.0743 0.051 Uiso 0.5 1 calc R . . B 1
C7B C 0.5052(18) 0.314(2) 0.2971(14) 0.042(4) Uani 0.5 1 d . . . B -1
H7BA H 0.5345 0.2779 0.2389 0.062 Uiso 0.5 1 calc GR . . B -1
H7BB H 0.4402 0.2847 0.3091 0.062 Uiso 0.5 1 calc GR . . B -1
H7BC H 0.5514 0.3115 0.3659 0.062 Uiso 0.5 1 calc GR . . B -1
C12A C 0.7721(10) 0.6042(10) 0.5733(10) 0.030(2) Uani 0.48(2) 1 d . U . A 2
H12A H 0.7509 0.6674 0.6043 0.036 Uiso 0.48(2) 1 calc R . . A 2
H12B H 0.7983 0.5616 0.6363 0.036 Uiso 0.48(2) 1 calc R . . A 2
C13A C 0.8592(9) 0.6251(9) 0.5023(12) 0.031(2) Uani 0.48(2) 1 d . U . A 2
H13A H 0.8473 0.6894 0.4643 0.037 Uiso 0.48(2) 1 calc R . . A 2
H13B H 0.9240 0.6293 0.5512 0.037 Uiso 0.48(2) 1 calc R . . A 2
C13B C 0.8496(10) 0.6028(10) 0.5362(11) 0.038(2) Uani 0.52(2) 1 d . U . A 3
H13C H 0.8820 0.5621 0.5981 0.045 Uiso 0.52(2) 1 calc R . . A 3
H13D H 0.8851 0.6670 0.5391 0.045 Uiso 0.52(2) 1 calc R . . A 3
C12B C 0.7398(12) 0.6206(9) 0.5547(11) 0.037(2) Uani 0.52(2) 1 d . U . A 3
H12C H 0.7353 0.6221 0.6354 0.045 Uiso 0.52(2) 1 calc R . . A 3
H12D H 0.7191 0.6863 0.5246 0.045 Uiso 0.52(2) 1 calc R . . A 3
H10 H 0.5000 0.284(8) 0.0000 0.02(2) Uiso 0.5 2 d S T P . .


_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 2.123(2) 6_565 ?
Ru1 O1 2.123(2) . ?
Ru1 N1 2.022(4) . ?
Ru1 C5 2.104(5) . ?
Ru1 C11 2.187(3) 6_565 ?
Ru1 C11 2.187(3) . ?
Ru1 C14 2.313(3) . ?
Ru1 C14 2.313(3) 6_565 ?
O1 C1 1.293(4) . ?
N1 C2 1.338(3) 6_565 ?
N1 C2 1.338(3) . ?
N2 C5 1.366(4) . ?
N2 C6 1.386(4) . ?
N2 C7A 1.43(3) . ?
N2 C7B 1.52(3) . ?
O2 C1 1.222(4) . ?
C5 N2 1.366(4) 6_565 ?
C2 C3 1.381(4) . ?
C2 C1 1.505(5) . ?
C11 C11 1.393(7) 6_565 ?
C11 H11 1.0000 . ?
C11 H11A 1.0000 . ?
C11 C12A 1.631(12) . ?
C11 C12B 1.376(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C6 C6 1.339(7) 6_565 ?
C6 H6 0.9500 . ?
C4 C3 1.382(4) 6_565 ?
C4 H4 0.9500 . ?
C14 C14 1.339(7) 6_565 ?
C14 H14 1.0000 . ?
C14 H14A 1.0000 . ?
C14 C13A 1.429(12) . ?
C14 C13B 1.604(12) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8 1.494(19) . ?
C8 C9 1.537(10) . ?
C8 C10 1.327(10) . ?
C8 C7B 1.87(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C10 1.449(15) 2_655 ?
C10 H10A 0.9500 . ?
C10 H10 0.87(6) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.549(16) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C12B 1.523(17) . ?
C12B H12C 0.9900 . ?
C12B H12D 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 O1 153.60(12) 6_565 . ?
O1 Ru1 C11 121.77(11) 6_565 6_565 ?
O1 Ru1 C11 84.62(11) . 6_565 ?
O1 Ru1 C11 84.62(11) 6_565 . ?
O1 Ru1 C11 121.78(11) . . ?
O1 Ru1 C14 74.94(11) 6_565 . ?
O1 Ru1 C14 107.70(11) 6_565 6_565 ?
O1 Ru1 C14 74.94(11) . 6_565 ?
O1 Ru1 C14 107.70(11) . . ?
N1 Ru1 O1 76.82(6) . 6_565 ?
N1 Ru1 O1 76.81(6) . . ?
N1 Ru1 C5 92.33(15) . . ?
N1 Ru1 C11 161.27(9) . . ?
N1 Ru1 C11 161.27(9) . 6_565 ?
N1 Ru1 C14 93.07(14) . 6_565 ?
N1 Ru1 C14 93.07(14) . . ?
C5 Ru1 O1 89.94(7) . 6_565 ?
C5 Ru1 O1 89.94(7) . . ?
C5 Ru1 C11 90.13(15) . . ?
C5 Ru1 C11 90.13(15) . 6_565 ?
C5 Ru1 C14 162.31(10) . . ?
C5 Ru1 C14 162.31(10) . 6_565 ?
C11 Ru1 C11 37.15(18) . 6_565 ?
C11 Ru1 C14 90.15(14) . 6_565 ?
C11 Ru1 C14 90.15(14) 6_565 . ?
C11 Ru1 C14 79.52(14) 6_565 6_565 ?
C11 Ru1 C14 79.52(14) . . ?
C14 Ru1 C14 33.66(18) 6_565 . ?
C1 O1 Ru1 116.1(2) . . ?
C2 N1 Ru1 119.01(19) . . ?
C2 N1 Ru1 119.01(19) 6_565 . ?
C2 N1 C2 122.0(4) 6_565 . ?
C5 N2 C6 112.0(3) . . ?
C5 N2 C7A 130.9(9) . . ?
C5 N2 C7B 128.1(9) . . ?
C6 N2 C7A 116.8(9) . . ?
C6 N2 C7B 118.4(9) . . ?
C7A N2 C7B 16.3(10) . . ?
N2 C5 Ru1 128.66(19) 6_565 . ?
N2 C5 Ru1 128.66(19) . . ?
N2 C5 N2 102.6(4) . 6_565 ?
N1 C2 C3 120.3(3) . . ?
N1 C2 C1 113.0(3) . . ?
C3 C2 C1 126.7(3) . . ?
Ru1 C11 H11 117.0 . . ?
Ru1 C11 H11A 110.4 . . ?
C11 C11 Ru1 71.42(9) 6_565 . ?
C11 C11 H11 117.0 6_565 . ?
C11 C11 H11A 110.4 6_565 . ?
C11 C11 C12A 116.1(6) 6_565 . ?
C12A C11 Ru1 110.2(5) . . ?
C12A C11 H11 117.0 . . ?
C12B C11 Ru1 113.9(6) . . ?
C12B C11 C11 133.1(7) . 6_565 ?
C12B C11 H11A 110.4 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(3) . . ?
C4 C3 H3 120.8 . . ?
N2 C6 H6 126.7 . . ?
C6 C6 N2 106.65(19) 6_565 . ?
C6 C6 H6 126.7 6_565 . ?
O1 C1 C2 115.1(3) . . ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 120.0(3) . . ?
C3 C4 C3 120.6(4) . 6_565 ?
C3 C4 H4 119.7 6_565 . ?
C3 C4 H4 119.7 . . ?
Ru1 C14 H14 109.6 . . ?
Ru1 C14 H14A 117.5 . . ?
C14 C14 Ru1 73.17(9) 6_565 . ?
C14 C14 H14 109.6 6_565 . ?
C14 C14 H14A 117.5 6_565 . ?
C14 C14 C13A 136.0(6) 6_565 . ?
C14 C14 C13B 116.8(6) 6_565 . ?
C13A C14 Ru1 111.0(5) . . ?
C13A C14 H14 109.6 . . ?
C13B C14 Ru1 105.8(5) . . ?
C13B C14 H14A 117.5 . . ?
N2 C7A H7AA 108.1 . . ?
N2 C7A H7AB 108.1 . . ?
N2 C7A C8 116.6(12) . . ?
H7AA C7A H7AB 107.3 . . ?
C8 C7A H7AA 108.1 . . ?
C8 C7A H7AB 108.1 . . ?
C7A C8 C9 112.1(11) . . ?
C7A C8 C7B 6.8(17) . . ?
C9 C8 C7B 105.4(9) . . ?
C10 C8 C7A 124.2(11) . . ?
C10 C8 C9 123.7(7) . . ?
C10 C8 C7B 130.8(10) . . ?
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 . . ?
C8 C10 C10 145.6(7) . 2_655 ?
C8 C10 H10A 107.2 . . ?
C8 C10 H10 114(6) . . ?
C10 C10 H10A 107.2 2_655 . ?
C10 C10 H10 34(6) 2_655 . ?
H10A C10 H10 135.7 . . ?
N2 C7B C8 93.8(9) . . ?
N2 C7B H7BA 109.5 . . ?
N2 C7B H7BB 109.5 . . ?
N2 C7B H7BC 109.5 . . ?
C8 C7B H7BA 22.5 . . ?
C8 C7B H7BB 101.4 . . ?
C8 C7B H7BC 131.3 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C11 C12A H12A 108.5 . . ?
C11 C12A H12B 108.5 . . ?
H12A C12A H12B 107.5 . . ?
C13A C12A C11 114.9(9) . . ?
C13A C12A H12A 108.5 . . ?
C13A C12A H12B 108.5 . . ?
C14 C13A C12A 111.1(9) . . ?
C14 C13A H13A 109.4 . . ?
C14 C13A H13B 109.4 . . ?
C12A C13A H13A 109.4 . . ?
C12A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
C14 C13B H13C 108.4 . . ?
C14 C13B H13D 108.4 . . ?
H13C C13B H13D 107.5 . . ?
C12B C13B C14 115.3(9) . . ?
C12B C13B H13C 108.4 . . ?
C12B C13B H13D 108.4 . . ?
C11 C12B C13B 114.5(10) . . ?
C11 C12B H12C 108.6 . . ?
C11 C12B H12D 108.6 . . ?
C13B C12B H12C 108.6 . . ?
C13B C12B H12D 108.6 . . ?
H12C C12B H12D 107.6 . . ?

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 C1 O2 177.6(3) . . . . ?
Ru1 O1 C1 C2 -2.0(4) . . . . ?
Ru1 N1 C2 C3 -179.1(3) . . . . ?
Ru1 N1 C2 C1 0.0(4) . . . . ?
Ru1 C11 C12A C13A 11.3(14) . . . . ?
Ru1 C11 C12B C13B -38.2(15) . . . . ?
Ru1 C14 C13A C12A 40.2(14) . . . . ?
Ru1 C14 C13B C12B -8.8(13) . . . . ?
N1 C2 C3 C4 0.0(6) . . . . ?
N1 C2 C1 O1 1.3(4) . . . . ?
N1 C2 C1 O2 -178.2(4) . . . . ?
N2 C7A C8 C9 -176.3(11) . . . . ?
N2 C7A C8 C10 4(2) . . . . ?
N2 C7A C8 C7B -165(15) . . . . ?
C5 N2 C6 C6 -1.4(3) . . . 6_565 ?
C5 N2 C7A C8 -100.5(15) . . . . ?
C5 N2 C7B C8 -111.7(9) . . . . ?
C2 N1 C2 C3 0.5(6) 6_565 . . . ?
C2 N1 C2 C1 179.7(3) 6_565 . . . ?
C2 C3 C4 C3 -0.5(7) . . . 6_565 ?
C11 C11 C12A C13A 89.9(12) 6_565 . . . ?
C11 C11 C12B C13B 48.3(15) 6_565 . . . ?
C11 C12A C13A C14 -34.9(18) . . . . ?
C3 C2 C1 O1 -179.6(3) . . . . ?
C3 C2 C1 O2 0.8(6) . . . . ?
C6 N2 C5 Ru1 -175.6(3) . . . . ?
C6 N2 C5 N2 2.2(5) . . . 6_565 ?
C6 N2 C7A C8 72.5(15) . . . . ?
C6 N2 C7B C8 83.3(10) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C14 C14 C13A C12A -47.0(15) 6_565 . . . ?
C14 C14 C13B C12B -87.6(12) 6_565 . . . ?
C14 C13B C12B C11 31.0(19) . . . . ?
C7A N2 C5 Ru1 -2.3(9) . . . . ?
C7A N2 C5 N2 175.5(7) . . . 6_565 ?
C7A N2 C6 C6 -175.7(6) . . . 6_565 ?
C7A N2 C7B C8 -5(5) . . . . ?
C7A C8 C10 C10 -140.2(17) . . . 2_655 ?
C7A C8 C7B N2 12(12) . . . . ?
C9 C8 C10 C10 41(2) . . . 2_655 ?
C9 C8 C7B N2 -178.2(9) . . . . ?
C10 C8 C7B N2 1.1(18) . . . . ?
C7B N2 C5 Ru1 18.6(10) . . . . ?
C7B N2 C5 N2 -163.6(9) . . . 6_565 ?
C7B N2 C6 C6 165.9(8) . . . 6_565 ?
C7B N2 C7A C8 172(8) . . . . ?
C7B C8 C10 C10 -138.6(16) . . . 2_655 ?
C12A C11 C12B C13B 43(3) . . . . ?
C13A C14 C13B C12B 100(3) . . . . ?
C13B C14 C13A C12A -38(2) . . . . ?
C12B C11 C12A C13A -95(3) . . . . ?

_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 1.505
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_ba35_lt2_auto
_database_code_depnum_ccdc_archive 'CCDC 2468878'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H27 N3 O4 Ru'
_chemical_formula_sum            'C26 H27 N3 O4 Ru'
_chemical_formula_weight         546.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.24420(10)
_cell_length_b                   12.15900(10)
_cell_length_c                   22.0006(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4612.92(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40504
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.7210
_cell_measurement_theta_min      3.2810
_shelx_estimated_absorpt_T_max   0.389
_shelx_estimated_absorpt_T_min   0.265
_exptl_absorpt_coefficient_mu    5.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123(Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.175
_diffrn_reflns_theta_min         3.635
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 118.00   0.50    0.05    --   46.95  57.00  90.00  172
  2  ω     24.00 119.00   0.50    0.05    --   46.95  77.00 -60.00  190
  3  ω     32.00 118.00   0.50    0.05    --   46.95  57.00-180.00  172
  4  ω   -126.00 -29.00   0.50    0.20    -- -102.00 144.00 -52.00  194
  5  ω   -126.00 -29.00   0.50    0.20    -- -102.00 144.00  78.05  194
  6  ω   -112.00 -29.00   0.50    0.20    -- -102.00 125.00 120.00  166
  7  ω    -72.00 -29.00   0.50    0.20    -- -102.00  61.00  90.00   86
  8  ω    -72.00 -29.00   0.50    0.20    -- -102.00  61.00   0.00   86
  9  ω     -5.00  29.00   0.50    0.05    --  -46.95  19.00 -90.00   68
 10  ω     -5.00  29.00   0.50    0.05    --  -46.95  19.00-120.00   68
 11  ω     -5.00  29.00   0.50    0.05    --  -46.95  19.00 -60.00   68
 12  ω     -5.00  29.00   0.50    0.05    --  -46.95  19.00 -30.00   68
 13  ω     88.00 178.00   0.50    0.20    --  110.25  77.00  30.00  180
 14  ω     97.00 175.00   0.50    0.20    --  110.25  15.00 120.00  156
 15  ω     64.00 145.00   0.50    0.20    --  110.25   6.00  45.00  162
 16  ω     94.00 178.00   0.50    0.20    --  110.25  61.00-150.00  168
 17  ω     97.00 175.00   0.50    0.20    --  110.25  15.00-180.00  156
 18  ω     38.00 106.00   0.50    0.20    --  110.25 -94.00-120.00  136
 19  ω     38.00 106.00   0.50    0.20    --  110.25 -94.00 -60.00  136
 20  ω     38.00 125.00   0.50    0.20    --  110.25-144.00-105.00  174
 21  ω     38.00 111.00   0.50    0.20    --  110.25-125.00-180.00  146
 22  ω     27.00 104.00   0.50    0.05    --   46.95-142.00 -17.00  154
 23  ω     38.00 106.00   0.50    0.20    --  110.25 -94.00  30.00  136
 24  ω     38.00 114.00   0.50    0.20    --  110.25-128.00 153.00  152
 25  ω   -136.00 -76.00   0.50    0.20    -- -102.00  -6.00-130.00  120
 26  ω   -175.00-126.00   0.50    0.20    -- -102.00 -67.00 -99.90   98
 27  ω   -175.00 -84.00   0.50    0.20    -- -102.00 -65.00 -29.97  182
 28  ω   -119.00 -74.00   0.50    0.05    --  -46.95-125.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0055926000
_diffrn_orient_matrix_UB_12      0.0227596000
_diffrn_orient_matrix_UB_13      -0.0687612000
_diffrn_orient_matrix_UB_21      -0.0046325000
_diffrn_orient_matrix_UB_22      -0.1244391000
_diffrn_orient_matrix_UB_23      -0.0128033000
_diffrn_orient_matrix_UB_31      -0.0889900000
_diffrn_orient_matrix_UB_32      0.0079086000
_diffrn_orient_matrix_UB_33      -0.0036440000
_diffrn_oxdiff_digest_frames     
;
0142cbb106ad9931b801b24dbed6c0d1c7000467192
;
_diffrn_oxdiff_digest_hkl        
;
01a9d5cc2c51ed801d8810ec46192097a0d504
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                9320
_reflns_number_total             9577
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.218(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         9577
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.123
_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)+(0.0167P)²+9.8131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          
;
The structure was refined as a two-component inversion twin using the twin law (-1 0 0  0 -1 0  0 0 -1). The refined BASF parameter was 0.218(11), indicating a 22% contribution of the minor twin domain. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.782(11)
 0.218(11)
2. 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
3.a Ternary CH refined with riding coordinates:
 C53(H53), C58(H58), C57(H57), C61(H61), C54(H54), C62(H62), C65(H65), C66(H66)
3.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C33(H33A,H33B), C63(H63A,H63B), C68(H68A,H68B), C67(H67A,
 H67B), C60(H60A,H60B), C56(H56A,H56B), C55(H55A,H55B), C59(H59A,H59B),
 C64(H64A,H64B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C36(H36), C35(H35), C7(H7), C18(H18), C17(H17), C48(H48), C28(H28),
 C6(H6), C5(H5), C43(H43), C41(H41), C49(H49), C32(H32), C42(H42), C31(H31),
 C45(H45), C29(H29), C30(H30), C44(H44)
3.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C39(H39A,H39B,H39C)
;
_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 0.85660(2) 0.47173(3) 0.39461(2) 0.02551(10) Uani 1 1 d . . . . .
N1 N 0.7145(3) 0.3226(5) 0.4269(3) 0.0358(12) Uani 1 1 d . . . . .
Ru2 Ru 0.38790(2) 0.98581(3) 0.59491(2) 0.02625(10) Uani 1 1 d . . . . .
O14 O 0.9028(3) 0.4467(3) 0.30624(19) 0.0297(9) Uani 1 1 d . . . . .
O11 O 0.7824(3) 0.5494(4) 0.4579(2) 0.0370(10) Uani 1 1 d . . . . .
O26 O 0.4527(3) 1.0717(4) 0.5282(2) 0.0346(10) Uani 1 1 d . . . . .
O23 O 0.3542(2) 0.9487(3) 0.6852(2) 0.0323(10) Uani 1 1 d . . . . .
O13 O 0.9170(3) 0.5279(4) 0.2162(2) 0.0446(12) Uani 1 1 d . . . . .
N37 N 0.5329(3) 0.8502(5) 0.5499(3) 0.0340(12) Uani 1 1 d . . . . .
O22 O 0.3572(3) 1.0142(4) 0.7801(2) 0.0451(13) Uani 1 1 d . . . . .
O25 O 0.5460(3) 1.1977(4) 0.5172(3) 0.0481(13) Uani 1 1 d . . . . .
N34 N 0.4977(3) 0.7927(5) 0.6376(3) 0.0333(12) Uani 1 1 d . . . . .
N3 N 0.8072(3) 0.5922(4) 0.3452(2) 0.0283(10) Uani 1 1 d . . . . .
N15 N 0.4446(3) 1.0996(4) 0.6437(3) 0.0308(11) Uani 1 1 d . . . . .
N47 N 0.7518(4) 0.2859(4) 0.3362(3) 0.0343(12) Uani 1 1 d . . . . .
O10 O 0.6911(3) 0.6787(5) 0.4660(3) 0.0528(14) Uani 1 1 d . . . . .
C51 C 0.7656(4) 0.3555(5) 0.3835(3) 0.0303(14) Uani 1 1 d . . . . .
C53 C 0.2694(4) 1.0723(5) 0.6071(3) 0.0367(15) Uani 1 1 d . . . . .
H53 H 0.2671 1.1225 0.6431 0.044 Uiso 1 1 calc R . . . .
C19 C 0.5268(4) 1.2545(6) 0.6474(4) 0.0416(16) Uani 1 1 d . . . . .
H19 H 0.5601 1.3051 0.6273 0.050 Uiso 1 1 calc R . . . .
C8 C 0.8304(4) 0.6075(5) 0.2875(3) 0.0312(13) Uani 1 1 d . . . . .
C36 C 0.5822(4) 0.7650(6) 0.5653(3) 0.0421(16) Uani 1 1 d . . . . .
H36 H 0.6239 0.7376 0.5416 0.050 Uiso 1 1 calc R . . . .
C9 C 0.7406(4) 0.6288(5) 0.4366(3) 0.0366(15) Uani 1 1 d . . . . .
C46 C 0.7776(4) 0.2959(6) 0.2732(3) 0.0381(15) Uani 1 1 d . . . . .
H46A H 0.7722 0.2236 0.2529 0.046 Uiso 1 1 calc R . . . .
H46B H 0.8332 0.3161 0.2727 0.046 Uiso 1 1 calc R . . . .
C20 C 0.4911(4) 1.1702(5) 0.6152(3) 0.0310(14) Uani 1 1 d . . . . .
C4 C 0.7560(4) 0.6598(5) 0.3719(3) 0.0325(14) Uani 1 1 d . . . . .
C35 C 0.5601(4) 0.7285(6) 0.6197(3) 0.0373(14) Uani 1 1 d . . . . .
H35 H 0.5827 0.6697 0.6419 0.045 Uiso 1 1 calc R . . . .
C21 C 0.3770(5) 1.0170(5) 0.7266(3) 0.0345(14) Uani 1 1 d . . . . .
C58 C 0.3096(4) 0.8498(5) 0.5746(3) 0.0335(14) Uani 1 1 d . . . . .
H58 H 0.3322 0.7754 0.5825 0.040 Uiso 1 1 calc R . . . .
C24 C 0.4985(4) 1.1466(5) 0.5480(3) 0.0361(15) Uani 1 1 d . . . . .
C57 C 0.3330(4) 0.8967(5) 0.5197(3) 0.0345(14) Uani 1 1 d . . . . .
H57 H 0.3697 0.8499 0.4958 0.041 Uiso 1 1 calc R . . . .
C61 C 0.9328(4) 0.3347(5) 0.4168(3) 0.0353(14) Uani 1 1 d . . . . .
H61 H 0.9118 0.2616 0.4041 0.042 Uiso 1 1 calc R . . . .
C12 C 0.8882(4) 0.5231(5) 0.2669(3) 0.0315(15) Uani 1 1 d . . . . .
C54 C 0.3038(4) 1.1175(6) 0.5576(3) 0.0387(15) Uani 1 1 d . . . . .
H54 H 0.3220 1.1947 0.5641 0.046 Uiso 1 1 calc R . . . .
C52 C 0.7003(4) 0.3629(6) 0.4890(3) 0.0435(16) Uani 1 1 d . . . . .
H52A H 0.7495 0.3666 0.5111 0.065 Uiso 1 1 calc GR . . . .
H52B H 0.6649 0.3126 0.5100 0.065 Uiso 1 1 calc GR . . . .
H52C H 0.6770 0.4364 0.4871 0.065 Uiso 1 1 calc GR . . . .
C33 C 0.4672(4) 0.7763(5) 0.6989(3) 0.0364(14) Uani 1 1 d . . . . .
H33A H 0.4692 0.6970 0.7090 0.044 Uiso 1 1 calc R . . . .
H33B H 0.4122 0.7996 0.6999 0.044 Uiso 1 1 calc R . . . .
C62 C 0.9011(4) 0.3736(5) 0.4707(3) 0.0346(14) Uani 1 1 d . . . . .
H62 H 0.8616 0.3231 0.4888 0.042 Uiso 1 1 calc R . . . .
C7 C 0.8016(4) 0.6944(6) 0.2549(4) 0.0429(16) Uani 1 1 d . . . . .
H7 H 0.8175 0.7055 0.2140 0.051 Uiso 1 1 calc R . . . .
C18 C 0.5128(4) 1.2635(6) 0.7091(4) 0.0436(17) Uani 1 1 d . . . . .
H18 H 0.5364 1.3208 0.7319 0.052 Uiso 1 1 calc R . . . .
C16 C 0.4304(4) 1.1058(5) 0.7036(3) 0.0331(13) Uani 1 1 d . . . . .
C63 C 0.9441(5) 0.4416(6) 0.5174(3) 0.0454(17) Uani 1 1 d . . . . .
H63A H 0.9995 0.4200 0.5167 0.054 Uiso 1 1 calc R . . . .
H63B H 0.9235 0.4236 0.5582 0.054 Uiso 1 1 calc R . . . .
C17 C 0.4641(4) 1.1885(6) 0.7377(3) 0.0416(16) Uani 1 1 d . . . . .
H17 H 0.4541 1.1940 0.7800 0.050 Uiso 1 1 calc R . . . .
C68 C 1.0139(4) 0.3567(5) 0.3940(4) 0.0393(14) Uani 1 1 d . . . . .
H68A H 1.0160 0.3402 0.3499 0.047 Uiso 1 1 calc R . . . .
H68B H 1.0502 0.3061 0.4148 0.047 Uiso 1 1 calc R . . . .
C39 C 0.5420(4) 0.9019(6) 0.4899(3) 0.0429(16) Uani 1 1 d . . . . .
H39A H 0.5671 0.9737 0.4946 0.064 Uiso 1 1 calc GR . . . .
H39B H 0.4908 0.9118 0.4712 0.064 Uiso 1 1 calc GR . . . .
H39C H 0.5740 0.8548 0.4640 0.064 Uiso 1 1 calc GR . . . .
C40 C 0.7323(4) 0.3808(5) 0.2378(3) 0.0364(14) Uani 1 1 d . . . . .
C48 C 0.6920(4) 0.2134(5) 0.3499(4) 0.0421(16) Uani 1 1 d . . . . .
H48 H 0.6715 0.1582 0.3240 0.051 Uiso 1 1 calc R . . . .
C27 C 0.5121(4) 0.8401(6) 0.7462(3) 0.0391(15) Uani 1 1 d . . . . .
C28 C 0.4995(5) 0.8149(7) 0.8075(3) 0.0504(19) Uani 1 1 d . . . . .
H28 H 0.4648 0.7573 0.8178 0.060 Uiso 1 1 calc R . . . .
C38 C 0.4795(3) 0.8699(4) 0.5955(3) 0.0293(11) Uani 1 1 d . . . . .
C6 C 0.7497(4) 0.7656(6) 0.2815(4) 0.0474(18) Uani 1 1 d . . . . .
H6 H 0.7301 0.8264 0.2592 0.057 Uiso 1 1 calc R . . . .
C5 C 0.7263(4) 0.7483(5) 0.3407(4) 0.0418(17) Uani 1 1 d . . . . .
H5 H 0.6904 0.7967 0.3596 0.050 Uiso 1 1 calc R . . . .
C43 C 0.6493(5) 0.5354(7) 0.1704(4) 0.057(2) Uani 1 1 d . . . . .
H43 H 0.6209 0.5880 0.1475 0.068 Uiso 1 1 calc R . . . .
C41 C 0.6670(4) 0.4317(6) 0.2612(3) 0.0413(15) Uani 1 1 d . . . . .
H41 H 0.6503 0.4135 0.3011 0.050 Uiso 1 1 calc R . . . .
C67 C 1.0413(4) 0.4754(6) 0.4042(4) 0.0414(17) Uani 1 1 d . . . . .
H67A H 1.0629 0.4819 0.4457 0.050 Uiso 1 1 calc R . . . .
H67B H 1.0834 0.4922 0.3750 0.050 Uiso 1 1 calc R . . . .
C49 C 0.6691(4) 0.2359(6) 0.4061(4) 0.0438(17) Uani 1 1 d . . . . .
H49 H 0.6291 0.1996 0.4280 0.053 Uiso 1 1 calc R . . . .
C32 C 0.5636(5) 0.9227(6) 0.7321(4) 0.0501(18) Uani 1 1 d . . . . .
H32 H 0.5726 0.9412 0.6908 0.060 Uiso 1 1 calc R . . . .
C60 C 0.2049(4) 0.9877(6) 0.6054(4) 0.0452(18) Uani 1 1 d . . . . .
H60A H 0.1726 1.0015 0.5690 0.054 Uiso 1 1 calc R . . . .
H60B H 0.1716 0.9982 0.6416 0.054 Uiso 1 1 calc R . . . .
C42 C 0.6254(5) 0.5086(7) 0.2280(4) 0.0497(19) Uani 1 1 d . . . . .
H42 H 0.5807 0.5423 0.2450 0.060 Uiso 1 1 calc R . . . .
C56 C 0.2799(4) 0.9674(6) 0.4804(3) 0.0446(16) Uani 1 1 d . . . . .
H56A H 0.2914 0.9526 0.4371 0.054 Uiso 1 1 calc R . . . .
H56B H 0.2255 0.9455 0.4880 0.054 Uiso 1 1 calc R . . . .
C31 C 0.6023(6) 0.9788(7) 0.7775(5) 0.064(3) Uani 1 1 d . . . . .
H31 H 0.6394 1.0337 0.7674 0.077 Uiso 1 1 calc R . . . .
C55 C 0.2880(5) 1.0899(6) 0.4921(3) 0.0478(18) Uani 1 1 d . . . . .
H55A H 0.3308 1.1190 0.4668 0.057 Uiso 1 1 calc R . . . .
H55B H 0.2396 1.1271 0.4792 0.057 Uiso 1 1 calc R . . . .
C59 C 0.2321(4) 0.8684(6) 0.6040(4) 0.0414(16) Uani 1 1 d . . . . .
H59A H 0.2345 0.8406 0.6462 0.050 Uiso 1 1 calc R . . . .
H59B H 0.1928 0.8241 0.5820 0.050 Uiso 1 1 calc R . . . .
C64 C 0.9389(5) 0.5662(6) 0.5081(3) 0.0466(18) Uani 1 1 d . . . . .
H64A H 0.8925 0.5940 0.5298 0.056 Uiso 1 1 calc R . . . .
H64B H 0.9850 0.6011 0.5267 0.056 Uiso 1 1 calc R . . . .
C45 C 0.7555(5) 0.4097(7) 0.1789(3) 0.0504(18) Uani 1 1 d . . . . .
H45 H 0.8001 0.3760 0.1617 0.060 Uiso 1 1 calc R . . . .
C65 C 0.9340(4) 0.6002(5) 0.4428(3) 0.0382(15) Uani 1 1 d . . . . .
H65 H 0.9169 0.6780 0.4366 0.046 Uiso 1 1 calc R . . . .
C66 C 0.9769(3) 0.5592(5) 0.3964(4) 0.0376(13) Uani 1 1 d . . . . .
H66 H 0.9853 0.6120 0.3622 0.045 Uiso 1 1 calc R . . . .
C29 C 0.5367(6) 0.8723(8) 0.8531(4) 0.063(2) Uani 1 1 d . . . . .
H29 H 0.5274 0.8543 0.8945 0.076 Uiso 1 1 calc R . . . .
C30 C 0.5866(7) 0.9542(9) 0.8386(4) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.6110 0.9953 0.8699 0.086 Uiso 1 1 calc R . . . .
C44 C 0.7148(6) 0.4864(7) 0.1453(4) 0.061(2) Uani 1 1 d . . . . .
H44 H 0.7313 0.5054 0.1055 0.073 Uiso 1 1 calc R . . . .


_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 O14 2.123(4) . ?
Ru1 O11 2.113(4) . ?
Ru1 N3 2.013(5) . ?
Ru1 C51 2.126(6) . ?
Ru1 C61 2.177(6) . ?
Ru1 C62 2.194(6) . ?
Ru1 C65 2.312(6) . ?
Ru1 C66 2.332(6) . ?
N1 C51 1.360(8) . ?
N1 C52 1.471(9) . ?
N1 C49 1.391(8) . ?
Ru2 O26 2.121(4) . ?
Ru2 O23 2.118(5) . ?
Ru2 N15 2.006(5) . ?
Ru2 C53 2.313(6) . ?
Ru2 C58 2.182(6) . ?
Ru2 C57 2.193(6) . ?
Ru2 C54 2.311(7) . ?
Ru2 C38 2.117(5) . ?
O14 C12 1.295(8) . ?
O11 C9 1.292(9) . ?
O26 C24 1.281(8) . ?
O23 C21 1.294(9) . ?
O13 C12 1.221(9) . ?
N37 C36 1.383(9) . ?
N37 C39 1.470(9) . ?
N37 C38 1.381(9) . ?
O22 C21 1.226(9) . ?
O25 C24 1.232(8) . ?
N34 C35 1.386(8) . ?
N34 C33 1.460(8) . ?
N34 C38 1.357(9) . ?
N3 C8 1.343(8) . ?
N3 C4 1.343(8) . ?
N15 C20 1.331(8) . ?
N15 C16 1.342(8) . ?
N47 C51 1.362(8) . ?
N47 C46 1.461(9) . ?
N47 C48 1.389(9) . ?
O10 C9 1.231(8) . ?
C53 H53 1.0000 . ?
C53 C54 1.356(10) . ?
C53 C60 1.516(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(9) . ?
C19 C18 1.384(11) . ?
C8 C12 1.501(9) . ?
C8 C7 1.371(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.331(10) . ?
C9 C4 1.494(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C40 1.510(10) . ?
C20 C24 1.512(10) . ?
C4 C5 1.375(10) . ?
C35 H35 0.9500 . ?
C21 C16 1.508(10) . ?
C58 H58 1.0000 . ?
C58 C57 1.396(9) . ?
C58 C59 1.502(9) . ?
C57 H57 1.0000 . ?
C57 C56 1.524(10) . ?
C61 H61 1.0000 . ?
C61 C62 1.388(9) . ?
C61 C68 1.511(9) . ?
C54 H54 1.0000 . ?
C54 C55 1.506(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C27 1.512(10) . ?
C62 H62 1.0000 . ?
C62 C63 1.513(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.376(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(11) . ?
C16 C17 1.382(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.531(10) . ?
C17 H17 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.535(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.385(9) . ?
C40 C45 1.402(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.326(11) . ?
C27 C28 1.399(10) . ?
C27 C32 1.375(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(11) . ?
C5 H5 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.372(12) . ?
C43 C44 1.391(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.517(9) . ?
C49 H49 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.382(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.525(10) . ?
C42 H42 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.517(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.403(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.498(10) . ?
C45 H45 0.9500 . ?
C45 C44 1.381(11) . ?
C65 H65 1.0000 . ?
C65 C66 1.355(10) . ?
C66 H66 1.0000 . ?
C29 H29 0.9500 . ?
C29 C30 1.354(15) . ?
C30 H30 0.9500 . ?
C44 H44 0.9500 . ?

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
O14 Ru1 C51 94.4(2) . . ?
O14 Ru1 C61 82.5(2) . . ?
O14 Ru1 C62 119.3(2) . . ?
O14 Ru1 C65 107.5(2) . . ?
O14 Ru1 C66 75.4(2) . . ?
O11 Ru1 O14 153.44(18) . . ?
O11 Ru1 C51 85.8(2) . . ?
O11 Ru1 C61 124.0(2) . . ?
O11 Ru1 C62 87.3(2) . . ?
O11 Ru1 C65 75.3(2) . . ?
O11 Ru1 C66 108.9(2) . . ?
N3 Ru1 O14 76.61(18) . . ?
N3 Ru1 O11 77.0(2) . . ?
N3 Ru1 C51 96.3(2) . . ?
N3 Ru1 C61 158.9(2) . . ?
N3 Ru1 C62 162.9(2) . . ?
N3 Ru1 C65 90.0(2) . . ?
N3 Ru1 C66 93.1(2) . . ?
C51 Ru1 C61 87.8(2) . . ?
C51 Ru1 C62 89.1(2) . . ?
C51 Ru1 C65 158.1(3) . . ?
C51 Ru1 C66 164.2(2) . . ?
C61 Ru1 C62 37.0(2) . . ?
C61 Ru1 C65 93.8(3) . . ?
C61 Ru1 C66 79.0(2) . . ?
C62 Ru1 C65 79.4(3) . . ?
C62 Ru1 C66 85.6(3) . . ?
C65 Ru1 C66 33.9(3) . . ?
C51 N1 C52 131.4(6) . . ?
C51 N1 C49 110.9(6) . . ?
C49 N1 C52 117.7(6) . . ?
O26 Ru2 C53 108.8(2) . . ?
O26 Ru2 C58 123.9(2) . . ?
O26 Ru2 C57 87.0(2) . . ?
O26 Ru2 C54 75.2(2) . . ?
O23 Ru2 O26 154.01(17) . . ?
O23 Ru2 C53 75.3(2) . . ?
O23 Ru2 C58 82.0(2) . . ?
O23 Ru2 C57 119.0(2) . . ?
O23 Ru2 C54 108.0(2) . . ?
N15 Ru2 O26 76.9(2) . . ?
N15 Ru2 O23 77.2(2) . . ?
N15 Ru2 C53 93.1(2) . . ?
N15 Ru2 C58 159.1(2) . . ?
N15 Ru2 C57 162.8(2) . . ?
N15 Ru2 C54 91.0(2) . . ?
N15 Ru2 C38 95.3(2) . . ?
C58 Ru2 C53 79.7(2) . . ?
C58 Ru2 C57 37.2(2) . . ?
C58 Ru2 C54 93.7(3) . . ?
C57 Ru2 C53 86.0(3) . . ?
C57 Ru2 C54 78.7(3) . . ?
C54 Ru2 C53 34.1(2) . . ?
C38 Ru2 O26 86.5(2) . . ?
C38 Ru2 O23 93.3(2) . . ?
C38 Ru2 C53 163.9(2) . . ?
C38 Ru2 C58 87.6(2) . . ?
C38 Ru2 C57 89.9(3) . . ?
C38 Ru2 C54 158.7(3) . . ?
C12 O14 Ru1 115.9(4) . . ?
C9 O11 Ru1 115.6(4) . . ?
C24 O26 Ru2 116.0(4) . . ?
C21 O23 Ru2 116.1(4) . . ?
C36 N37 C39 118.4(6) . . ?
C38 N37 C36 111.2(6) . . ?
C38 N37 C39 130.4(6) . . ?
C35 N34 C33 117.8(6) . . ?
C38 N34 C35 112.0(5) . . ?
C38 N34 C33 129.9(5) . . ?
C8 N3 Ru1 119.0(4) . . ?
C8 N3 C4 121.7(5) . . ?
C4 N3 Ru1 119.1(5) . . ?
C20 N15 Ru2 119.1(4) . . ?
C20 N15 C16 122.4(6) . . ?
C16 N15 Ru2 118.4(4) . . ?
C51 N47 C46 128.3(5) . . ?
C51 N47 C48 111.0(6) . . ?
C48 N47 C46 119.0(6) . . ?
N1 C51 Ru1 126.4(5) . . ?
N1 C51 N47 103.9(5) . . ?
N47 C51 Ru1 129.1(5) . . ?
Ru2 C53 H53 113.9 . . ?
C54 C53 Ru2 72.8(4) . . ?
C54 C53 H53 113.9 . . ?
C54 C53 C60 125.2(7) . . ?
C60 C53 Ru2 109.7(4) . . ?
C60 C53 H53 113.9 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.7(7) . . ?
N3 C8 C12 112.9(5) . . ?
N3 C8 C7 119.6(6) . . ?
C7 C8 C12 127.5(6) . . ?
N37 C36 H36 126.5 . . ?
C35 C36 N37 107.1(6) . . ?
C35 C36 H36 126.5 . . ?
O11 C9 C4 115.8(6) . . ?
O10 C9 O11 124.3(7) . . ?
O10 C9 C4 119.9(7) . . ?
N47 C46 H46A 109.0 . . ?
N47 C46 H46B 109.0 . . ?
N47 C46 C40 112.9(5) . . ?
H46A C46 H46B 107.8 . . ?
C40 C46 H46A 109.0 . . ?
C40 C46 H46B 109.0 . . ?
N15 C20 C19 120.2(7) . . ?
N15 C20 C24 112.9(6) . . ?
C19 C20 C24 126.9(6) . . ?
N3 C4 C9 112.3(6) . . ?
N3 C4 C5 120.3(6) . . ?
C5 C4 C9 127.4(6) . . ?
N34 C35 H35 126.5 . . ?
C36 C35 N34 106.9(6) . . ?
C36 C35 H35 126.5 . . ?
O23 C21 C16 114.2(6) . . ?
O22 C21 O23 125.0(7) . . ?
O22 C21 C16 120.8(6) . . ?
Ru2 C58 H58 114.1 . . ?
C57 C58 Ru2 71.8(3) . . ?
C57 C58 H58 114.1 . . ?
C57 C58 C59 124.7(7) . . ?
C59 C58 Ru2 110.4(4) . . ?
C59 C58 H58 114.1 . . ?
O26 C24 C20 114.6(6) . . ?
O25 C24 O26 125.5(7) . . ?
O25 C24 C20 119.9(6) . . ?
Ru2 C57 H57 113.8 . . ?
C58 C57 Ru2 71.0(3) . . ?
C58 C57 H57 113.8 . . ?
C58 C57 C56 123.1(6) . . ?
C56 C57 Ru2 114.1(4) . . ?
C56 C57 H57 113.8 . . ?
Ru1 C61 H61 113.5 . . ?
C62 C61 Ru1 72.2(4) . . ?
C62 C61 H61 113.5 . . ?
C62 C61 C68 126.0(6) . . ?
C68 C61 Ru1 110.4(4) . . ?
C68 C61 H61 113.5 . . ?
O14 C12 C8 114.7(6) . . ?
O13 C12 O14 124.5(6) . . ?
O13 C12 C8 120.9(6) . . ?
Ru2 C54 H54 113.8 . . ?
C53 C54 Ru2 73.1(4) . . ?
C53 C54 H54 113.8 . . ?
C53 C54 C55 126.8(7) . . ?
C55 C54 Ru2 107.4(5) . . ?
C55 C54 H54 113.8 . . ?
N1 C52 H52A 109.5 . . ?
N1 C52 H52B 109.5 . . ?
N1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N34 C33 H33A 109.1 . . ?
N34 C33 H33B 109.1 . . ?
N34 C33 C27 112.4(5) . . ?
H33A C33 H33B 107.9 . . ?
C27 C33 H33A 109.1 . . ?
C27 C33 H33B 109.1 . . ?
Ru1 C62 H62 113.5 . . ?
C61 C62 Ru1 70.8(4) . . ?
C61 C62 H62 113.5 . . ?
C61 C62 C63 125.0(6) . . ?
C63 C62 Ru1 113.1(4) . . ?
C63 C62 H62 113.5 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.9(6) . . ?
C17 C18 H18 120.1 . . ?
N15 C16 C21 113.6(5) . . ?
N15 C16 C17 119.8(6) . . ?
C17 C16 C21 126.6(6) . . ?
C62 C63 H63A 108.5 . . ?
C62 C63 H63B 108.5 . . ?
C62 C63 C64 114.9(6) . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.0(7) . . ?
C16 C17 H17 120.5 . . ?
C61 C68 H68A 108.8 . . ?
C61 C68 H68B 108.8 . . ?
C61 C68 C67 113.8(5) . . ?
H68A C68 H68B 107.7 . . ?
C67 C68 H68A 108.8 . . ?
C67 C68 H68B 108.8 . . ?
N37 C39 H39A 109.5 . . ?
N37 C39 H39B 109.5 . . ?
N37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C46 122.3(7) . . ?
C41 C40 C45 117.6(7) . . ?
C45 C40 C46 120.1(6) . . ?
N47 C48 H48 126.5 . . ?
C49 C48 N47 107.0(6) . . ?
C49 C48 H48 126.5 . . ?
C28 C27 C33 118.1(7) . . ?
C32 C27 C33 123.4(7) . . ?
C32 C27 C28 118.5(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(8) . . ?
C29 C28 H28 119.4 . . ?
N37 C38 Ru2 127.5(5) . . ?
N34 C38 Ru2 129.6(5) . . ?
N34 C38 N37 102.8(5) . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.8(7) . . ?
C5 C6 H6 120.1 . . ?
C4 C5 C6 118.8(6) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(8) . . ?
C44 C43 H43 119.7 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.8(7) . . ?
C42 C41 H41 119.1 . . ?
C68 C67 H67A 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C66 C67 C68 113.0(5) . . ?
C66 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
N1 C49 H49 126.4 . . ?
C48 C49 N1 107.2(6) . . ?
C48 C49 H49 126.4 . . ?
C27 C32 H32 119.7 . . ?
C27 C32 C31 120.6(8) . . ?
C31 C32 H32 119.7 . . ?
C53 C60 H60A 108.5 . . ?
C53 C60 H60B 108.5 . . ?
C53 C60 C59 114.9(5) . . ?
H60A C60 H60B 107.5 . . ?
C59 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
C43 C42 C41 119.4(8) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C57 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C55 C56 C57 113.8(6) . . ?
C55 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
C32 C31 H31 120.2 . . ?
C32 C31 C30 119.5(9) . . ?
C30 C31 H31 120.2 . . ?
C54 C55 C56 113.4(6) . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C58 C59 C60 115.2(5) . . ?
C58 C59 H59A 108.5 . . ?
C58 C59 H59B 108.5 . . ?
C60 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C63 C64 H64A 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 C63 113.9(6) . . ?
C65 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.3(7) . . ?
C44 C45 H45 119.4 . . ?
Ru1 C65 H65 114.1 . . ?
C64 C65 Ru1 106.6(4) . . ?
C64 C65 H65 114.1 . . ?
C66 C65 Ru1 73.8(4) . . ?
C66 C65 C64 126.1(7) . . ?
C66 C65 H65 114.1 . . ?
Ru1 C66 H66 114.2 . . ?
C67 C66 Ru1 110.3(4) . . ?
C67 C66 H66 114.2 . . ?
C65 C66 Ru1 72.2(4) . . ?
C65 C66 C67 124.3(7) . . ?
C65 C66 H66 114.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29 120.2 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.4(9) . . ?
C29 C30 H30 119.8 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(8) . . ?
C45 C44 H44 120.4 . . ?

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 O14 C12 O13 171.8(6) . . . . ?
Ru1 O14 C12 C8 -9.4(7) . . . . ?
Ru1 O11 C9 O10 175.6(5) . . . . ?
Ru1 O11 C9 C4 -5.0(7) . . . . ?
Ru1 N3 C8 C12 4.2(7) . . . . ?
Ru1 N3 C8 C7 -175.0(5) . . . . ?
Ru1 N3 C4 C9 -3.0(7) . . . . ?
Ru1 N3 C4 C5 174.5(5) . . . . ?
Ru1 C61 C62 C63 -105.3(6) . . . . ?
Ru1 C61 C68 C67 41.5(8) . . . . ?
Ru1 C62 C63 C64 8.3(8) . . . . ?
Ru1 C65 C66 C67 -102.9(6) . . . . ?
Ru2 O26 C24 O25 172.6(6) . . . . ?
Ru2 O26 C24 C20 -7.1(7) . . . . ?
Ru2 O23 C21 O22 173.1(5) . . . . ?
Ru2 O23 C21 C16 -5.6(7) . . . . ?
Ru2 N15 C20 C19 175.5(5) . . . . ?
Ru2 N15 C20 C24 -4.4(7) . . . . ?
Ru2 N15 C16 C21 4.9(7) . . . . ?
Ru2 N15 C16 C17 -175.2(5) . . . . ?
Ru2 C53 C54 C55 99.4(7) . . . . ?
Ru2 C53 C60 C59 6.9(8) . . . . ?
Ru2 C58 C57 C56 -106.9(6) . . . . ?
Ru2 C58 C59 C60 36.3(8) . . . . ?
Ru2 C57 C56 C55 12.4(8) . . . . ?
Ru2 C54 C55 C56 38.9(8) . . . . ?
O11 C9 C4 N3 5.3(8) . . . . ?
O11 C9 C4 C5 -172.0(6) . . . . ?
O23 C21 C16 N15 0.7(8) . . . . ?
O23 C21 C16 C17 -179.2(6) . . . . ?
N37 C36 C35 N34 -0.7(7) . . . . ?
O22 C21 C16 N15 -178.0(6) . . . . ?
O22 C21 C16 C17 2.1(11) . . . . ?
N34 C33 C27 C28 -167.2(6) . . . . ?
N34 C33 C27 C32 13.9(9) . . . . ?
N3 C8 C12 O14 3.7(8) . . . . ?
N3 C8 C12 O13 -177.5(6) . . . . ?
N3 C8 C7 C6 0.4(11) . . . . ?
N3 C4 C5 C6 0.5(10) . . . . ?
N15 C20 C24 O26 7.5(8) . . . . ?
N15 C20 C24 O25 -172.1(6) . . . . ?
N15 C16 C17 C18 -0.5(10) . . . . ?
N47 C46 C40 C41 -8.1(9) . . . . ?
N47 C46 C40 C45 172.6(6) . . . . ?
N47 C48 C49 N1 0.2(8) . . . . ?
O10 C9 C4 N3 -175.3(6) . . . . ?
O10 C9 C4 C5 7.4(10) . . . . ?
C51 N1 C49 C48 0.7(8) . . . . ?
C51 N47 C46 C40 -75.5(8) . . . . ?
C51 N47 C48 C49 -1.1(8) . . . . ?
C53 C54 C55 C56 -42.7(10) . . . . ?
C53 C60 C59 C58 -28.8(10) . . . . ?
C19 C20 C24 O26 -172.3(6) . . . . ?
C19 C20 C24 O25 8.0(11) . . . . ?
C19 C18 C17 C16 0.0(10) . . . . ?
C8 N3 C4 C9 -178.3(5) . . . . ?
C8 N3 C4 C5 -0.8(9) . . . . ?
C8 C7 C6 C5 -0.7(12) . . . . ?
C36 N37 C38 Ru2 -177.3(4) . . . . ?
C36 N37 C38 N34 -1.1(7) . . . . ?
C9 C4 C5 C6 177.6(6) . . . . ?
C46 N47 C51 Ru1 -22.9(10) . . . . ?
C46 N47 C51 N1 166.1(6) . . . . ?
C46 N47 C48 C49 -167.4(6) . . . . ?
C46 C40 C41 C42 -179.2(7) . . . . ?
C46 C40 C45 C44 179.5(7) . . . . ?
C20 N15 C16 C21 -179.2(6) . . . . ?
C20 N15 C16 C17 0.7(10) . . . . ?
C20 C19 C18 C17 0.3(10) . . . . ?
C4 N3 C8 C12 179.5(5) . . . . ?
C4 N3 C8 C7 0.3(9) . . . . ?
C35 N34 C33 C27 83.7(7) . . . . ?
C35 N34 C38 Ru2 176.8(4) . . . . ?
C35 N34 C38 N37 0.7(7) . . . . ?
C21 C16 C17 C18 179.4(6) . . . . ?
C58 C57 C56 C55 94.6(8) . . . . ?
C57 C58 C59 C60 -45.2(9) . . . . ?
C57 C56 C55 C54 -35.3(9) . . . . ?
C61 C62 C63 C64 90.4(9) . . . . ?
C61 C68 C67 C66 -36.3(10) . . . . ?
C12 C8 C7 C6 -178.7(7) . . . . ?
C54 C53 C60 C59 89.4(9) . . . . ?
C52 N1 C51 Ru1 8.0(10) . . . . ?
C52 N1 C51 N47 179.3(6) . . . . ?
C52 N1 C49 C48 -179.8(6) . . . . ?
C33 N34 C35 C36 -174.1(6) . . . . ?
C33 N34 C38 Ru2 -10.1(10) . . . . ?
C33 N34 C38 N37 173.8(6) . . . . ?
C33 C27 C28 C29 -178.0(7) . . . . ?
C33 C27 C32 C31 179.3(7) . . . . ?
C62 C61 C68 C67 -40.8(10) . . . . ?
C62 C63 C64 C65 -32.7(10) . . . . ?
C7 C8 C12 O14 -177.1(7) . . . . ?
C7 C8 C12 O13 1.7(11) . . . . ?
C7 C6 C5 C4 0.2(11) . . . . ?
C18 C19 C20 N15 -0.1(10) . . . . ?
C18 C19 C20 C24 179.7(7) . . . . ?
C16 N15 C20 C19 -0.3(10) . . . . ?
C16 N15 C20 C24 179.8(6) . . . . ?
C63 C64 C65 Ru1 38.2(8) . . . . ?
C63 C64 C65 C66 -43.6(10) . . . . ?
C68 C61 C62 Ru1 102.7(6) . . . . ?
C68 C61 C62 C63 -2.6(10) . . . . ?
C68 C67 C66 Ru1 13.3(8) . . . . ?
C68 C67 C66 C65 95.1(8) . . . . ?
C39 N37 C36 C35 -176.8(6) . . . . ?
C39 N37 C38 Ru2 0.3(10) . . . . ?
C39 N37 C38 N34 176.5(6) . . . . ?
C40 C41 C42 C43 -0.1(12) . . . . ?
C40 C45 C44 C43 -0.3(13) . . . . ?
C48 N47 C51 Ru1 172.4(5) . . . . ?
C48 N47 C51 N1 1.4(7) . . . . ?
C48 N47 C46 C40 88.2(7) . . . . ?
C27 C28 C29 C30 -0.3(13) . . . . ?
C27 C32 C31 C30 -2.5(13) . . . . ?
C28 C27 C32 C31 0.4(12) . . . . ?
C28 C29 C30 C31 -2.0(15) . . . . ?
C38 N37 C36 C35 1.2(8) . . . . ?
C38 N34 C35 C36 0.0(8) . . . . ?
C38 N34 C33 C27 -89.1(8) . . . . ?
C41 C40 C45 C44 0.1(11) . . . . ?
C49 N1 C51 Ru1 -172.6(5) . . . . ?
C49 N1 C51 N47 -1.3(7) . . . . ?
C32 C27 C28 C29 1.0(11) . . . . ?
C32 C31 C30 C29 3.4(15) . . . . ?
C60 C53 C54 Ru2 -102.3(6) . . . . ?
C60 C53 C54 C55 -2.9(11) . . . . ?
C42 C43 C44 C45 0.3(14) . . . . ?
C59 C58 C57 Ru2 102.6(6) . . . . ?
C59 C58 C57 C56 -4.3(9) . . . . ?
C64 C65 C66 Ru1 99.0(6) . . . . ?
C64 C65 C66 C67 -3.9(10) . . . . ?
C45 C40 C41 C42 0.1(11) . . . . ?
C44 C43 C42 C41 -0.1(13) . . . . ?

_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 2.292
_oxdiff_exptl_absorpt_empirical_full_min 0.657
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.782(11)
2 0.218(11)

####################################################################### 
# 
# 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_mo_ba68_lt_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2468885'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H21 N3 O5 Ru'
_chemical_formula_sum            'C18 H21 N3 O5 Ru'
_chemical_formula_weight         460.45
_chemical_melting_point          ?
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7789(8)
_cell_length_b                   10.0997(9)
_cell_length_c                   10.8427(9)
_cell_angle_alpha                74.531(3)
_cell_angle_beta                 64.202(3)
_cell_angle_gamma                79.030(3)
_cell_volume                     925.81(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4912
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1713 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.9210.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3160
_reflns_number_total             3832
_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       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.4355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H4 of C4, H15B of H15A, H13B of H13A, H5 of C5, H3 of C3,
   H10 of C10
 At 1.5 times of:
  All O(H,H) groups, H14A of C14, H14C of H14B, H17C of H17B, H17A of C17
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C10(H10), C9(H9)
2.c X=CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.21889(4) 0.78399(3) 0.43033(3) 0.02261(12) Uani 1 1 d . . . . .
O3 O 0.1756(3) 0.9774(3) 0.3081(3) 0.0262(6) Uani 1 1 d . . . . .
O1 O 0.2247(3) 0.5682(3) 0.4953(3) 0.0267(6) Uani 1 1 d . . . . .
O5 O -0.0255(3) 0.7974(3) 0.5678(3) 0.0337(7) Uani 1 1 d . . . . .
H5A H -0.083(6) 0.753(6) 0.567(6) 0.051 Uiso 1 1 d R . . . .
H5B H -0.083(6) 0.876(6) 0.593(5) 0.051 Uiso 1 1 d R . . . .
O2 O 0.1874(3) 0.3782(3) 0.4507(3) 0.0306(7) Uani 1 1 d . . . . .
N1 N 0.1608(4) 0.7282(3) 0.2962(3) 0.0234(7) Uani 1 1 d . . . . .
N2 N 0.5286(4) 0.7419(4) 0.4007(3) 0.0299(8) Uani 1 1 d . . . . .
N3 N 0.5484(4) 0.8009(3) 0.1903(3) 0.0267(8) Uani 1 1 d . . . . .
C8 C 0.4424(5) 0.7738(4) 0.3249(4) 0.0264(9) Uani 1 1 d . . . . .
C6 C 0.1213(5) 0.8279(4) 0.2033(4) 0.0246(9) Uani 1 1 d . . . . .
C7 C 0.1329(5) 0.9702(4) 0.2118(4) 0.0259(9) Uani 1 1 d . . . . .
C1 C 0.1902(5) 0.5044(4) 0.4265(4) 0.0258(9) Uani 1 1 d . . . . .
C2 C 0.1502(4) 0.5940(4) 0.3095(4) 0.0236(8) Uani 1 1 d . . . . .
C11 C 0.4529(5) 0.7018(5) 0.5534(4) 0.0326(10) Uani 1 1 d . . . . .
H11A H 0.5074 0.7338 0.5971 0.034(12) Uiso 1 1 calc R . . . .
H11B H 0.4537 0.6001 0.5826 0.038(13) Uiso 1 1 calc R . . . .
C12 C 0.2903(5) 0.7664(4) 0.6002(4) 0.0278(9) Uani 1 1 d . . . . .
C14 C 0.1864(5) 0.6908(5) 0.7403(4) 0.0315(10) Uani 1 1 d . . . . .
H14A H 0.0844 0.7397 0.7683 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.2265 0.6862 0.8101 0.023(11) Uiso 1 1 calc GR . . . .
H14C H 0.1806 0.5972 0.7341 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.2580(5) 0.9049(4) 0.5464(4) 0.0294(9) Uani 1 1 d . . . . .
H13A H 0.3460 0.9616 0.4942 0.040(13) Uiso 1 1 calc R . . . .
H13B H 0.1666 0.9532 0.6089 0.048 Uiso 1 1 calc R . . . .
C5 C 0.0744(5) 0.7922(4) 0.1142(4) 0.0283(9) Uani 1 1 d . . . . .
H5 H 0.0491 0.8610 0.0466 0.034 Uiso 1 1 calc R . . . .
C4 C 0.0651(5) 0.6539(4) 0.1255(4) 0.0290(9) Uani 1 1 d . . . . .
H4 H 0.0329 0.6276 0.0651 0.035 Uiso 1 1 calc R . . . .
C15 C 0.5221(5) 0.8275(4) 0.0639(4) 0.0291(9) Uani 1 1 d . . . . .
H15A H 0.5839 0.9028 -0.0051 0.039(13) Uiso 1 1 calc R . . . .
H15B H 0.4135 0.8600 0.0864 0.047 Uiso 1 1 calc R . . . .
C3 C 0.1024(5) 0.5530(4) 0.2249(4) 0.0271(9) Uani 1 1 d . . . . .
H3 H 0.0949 0.4583 0.2338 0.033 Uiso 1 1 calc R . . . .
C10 C 0.6943(5) 0.7869(5) 0.1847(5) 0.0361(10) Uani 1 1 d . . . . .
H10 H 0.7860 0.8010 0.1027 0.043 Uiso 1 1 calc R . . . .
C9 C 0.6812(5) 0.7493(5) 0.3176(5) 0.0362(11) Uani 1 1 d . . . . .
H9 H 0.7618 0.7314 0.3480 0.024(11) Uiso 1 1 calc R . . . .
C16 C 0.5604(5) 0.7050(5) -0.0019(5) 0.0354(10) Uani 1 1 d . . . . .
O4 O 0.1040(4) 1.0710(3) 0.1313(3) 0.0334(7) Uani 1 1 d . . . . .
C17 C 0.5504(7) 0.7421(6) -0.1423(5) 0.0541(14) Uani 1 1 d . . . . .
H17A H 0.4463 0.7794 -0.1304 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.5768 0.6594 -0.1819 0.07(2) Uiso 1 1 calc GR . . . .
H17C H 0.6216 0.8114 -0.2058 0.111 Uiso 1 1 calc GR . . . .
C18 C 0.5976(6) 0.5810(5) 0.0581(6) 0.0479(13) Uani 1 1 d . . . . .
H18A H 0.6011 0.5661 0.1471 0.058 Uiso 1 1 calc R . . . .
H18B H 0.6211 0.5061 0.0127 0.058 Uiso 1 1 calc R . . . .


_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 O3 2.131(3) . ?
Ru1 O1 2.102(3) . ?
Ru1 O5 2.199(3) . ?
Ru1 N1 2.008(3) . ?
Ru1 C8 1.974(4) . ?
Ru1 C12 2.193(4) . ?
Ru1 C13 2.153(4) . ?
O3 C7 1.305(5) . ?
O1 C1 1.282(5) . ?
O5 H5A 0.79(6) . ?
O5 H5B 0.91(5) . ?
O2 C1 1.234(5) . ?
N1 C6 1.352(5) . ?
N1 C2 1.343(5) . ?
N2 C8 1.360(5) . ?
N2 C11 1.464(5) . ?
N2 C9 1.372(6) . ?
N3 C8 1.363(5) . ?
N3 C15 1.449(5) . ?
N3 C10 1.382(6) . ?
C6 C7 1.493(6) . ?
C6 C5 1.381(6) . ?
C7 O4 1.228(5) . ?
C1 C2 1.505(6) . ?
C2 C3 1.371(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(6) . ?
C12 C14 1.502(6) . ?
C12 C13 1.398(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C4 1.386(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.396(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.498(6) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.343(6) . ?
C9 H9 0.9500 . ?
C16 C17 1.510(7) . ?
C16 C18 1.313(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?

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
O3 Ru1 O5 87.15(12) . . ?
O3 Ru1 C12 122.76(13) . . ?
O3 Ru1 C13 85.35(13) . . ?
O1 Ru1 O3 154.49(11) . . ?
O1 Ru1 O5 89.06(12) . . ?
O1 Ru1 C12 82.66(13) . . ?
O1 Ru1 C13 119.84(14) . . ?
N1 Ru1 O3 77.36(12) . . ?
N1 Ru1 O1 77.26(12) . . ?
N1 Ru1 O5 87.13(13) . . ?
N1 Ru1 C12 159.89(14) . . ?
N1 Ru1 C13 162.50(14) . . ?
C8 Ru1 O3 95.45(14) . . ?
C8 Ru1 O1 91.07(14) . . ?
C8 Ru1 O5 173.56(15) . . ?
C8 Ru1 N1 99.18(15) . . ?
C8 Ru1 C12 79.90(16) . . ?
C8 Ru1 C13 84.99(17) . . ?
C12 Ru1 O5 93.73(14) . . ?
C13 Ru1 O5 89.36(14) . . ?
C13 Ru1 C12 37.51(16) . . ?
C7 O3 Ru1 115.2(2) . . ?
C1 O1 Ru1 116.0(3) . . ?
Ru1 O5 H5A 122(4) . . ?
Ru1 O5 H5B 126(3) . . ?
H5A O5 H5B 104(5) . . ?
C6 N1 Ru1 118.7(3) . . ?
C2 N1 Ru1 118.9(3) . . ?
C2 N1 C6 122.1(4) . . ?
C8 N2 C11 118.8(3) . . ?
C8 N2 C9 112.4(3) . . ?
C9 N2 C11 128.8(4) . . ?
C8 N3 C15 126.9(4) . . ?
C8 N3 C10 111.6(4) . . ?
C10 N3 C15 121.2(3) . . ?
N2 C8 Ru1 117.1(3) . . ?
N2 C8 N3 102.9(3) . . ?
N3 C8 Ru1 139.7(3) . . ?
N1 C6 C7 113.4(4) . . ?
N1 C6 C5 119.8(4) . . ?
C5 C6 C7 126.9(4) . . ?
O3 C7 C6 115.3(3) . . ?
O4 C7 O3 124.1(4) . . ?
O4 C7 C6 120.5(4) . . ?
O1 C1 C2 115.7(3) . . ?
O2 C1 O1 124.6(4) . . ?
O2 C1 C2 119.7(4) . . ?
N1 C2 C1 112.1(3) . . ?
N1 C2 C3 120.4(4) . . ?
C3 C2 C1 127.5(4) . . ?
N2 C11 H11A 110.0 . . ?
N2 C11 H11B 110.0 . . ?
N2 C11 C12 108.6(3) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C11 C12 Ru1 107.1(3) . . ?
C14 C12 Ru1 114.4(3) . . ?
C14 C12 C11 112.7(4) . . ?
C13 C12 Ru1 69.7(2) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 C14 122.4(4) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Ru1 C13 H13A 116.3 . . ?
Ru1 C13 H13B 116.3 . . ?
C12 C13 Ru1 72.8(2) . . ?
C12 C13 H13A 116.3 . . ?
C12 C13 H13B 116.3 . . ?
H13A C13 H13B 113.3 . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
N3 C15 H15A 108.7 . . ?
N3 C15 H15B 108.7 . . ?
N3 C15 C16 114.1(4) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
N3 C10 H10 126.6 . . ?
C9 C10 N3 106.7(4) . . ?
C9 C10 H10 126.6 . . ?
N2 C9 H9 126.8 . . ?
C10 C9 N2 106.4(4) . . ?
C10 C9 H9 126.8 . . ?
C15 C16 C17 112.1(4) . . ?
C18 C16 C15 122.8(4) . . ?
C18 C16 C17 125.1(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 120.0 . . ?
C16 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?

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 O3 C7 C6 0.1(4) . . . . ?
Ru1 O3 C7 O4 -179.6(3) . . . . ?
Ru1 O1 C1 O2 -179.8(3) . . . . ?
Ru1 O1 C1 C2 -0.2(4) . . . . ?
Ru1 N1 C6 C7 2.2(4) . . . . ?
Ru1 N1 C6 C5 -177.1(3) . . . . ?
Ru1 N1 C2 C1 -1.7(4) . . . . ?
Ru1 N1 C2 C3 176.2(3) . . . . ?
O1 C1 C2 N1 1.2(5) . . . . ?
O1 C1 C2 C3 -176.6(4) . . . . ?
O2 C1 C2 N1 -179.2(3) . . . . ?
O2 C1 C2 C3 3.0(6) . . . . ?
N1 C6 C7 O3 -1.4(5) . . . . ?
N1 C6 C7 O4 178.2(4) . . . . ?
N1 C6 C5 C4 1.8(6) . . . . ?
N1 C2 C3 C4 -0.1(6) . . . . ?
N2 C11 C12 Ru1 30.4(4) . . . . ?
N2 C11 C12 C14 157.0(3) . . . . ?
N2 C11 C12 C13 -45.8(5) . . . . ?
N3 C15 C16 C17 -172.7(4) . . . . ?
N3 C15 C16 C18 7.4(7) . . . . ?
N3 C10 C9 N2 -0.2(5) . . . . ?
C8 N2 C11 C12 -26.3(5) . . . . ?
C8 N2 C9 C10 0.0(5) . . . . ?
C8 N3 C15 C16 -99.1(5) . . . . ?
C8 N3 C10 C9 0.4(5) . . . . ?
C6 N1 C2 C1 -176.0(3) . . . . ?
C6 N1 C2 C3 2.0(6) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C7 C6 C5 C4 -177.4(4) . . . . ?
C1 C2 C3 C4 177.5(4) . . . . ?
C2 N1 C6 C7 176.5(3) . . . . ?
C2 N1 C6 C5 -2.8(6) . . . . ?
C11 N2 C8 Ru1 7.0(5) . . . . ?
C11 N2 C8 N3 -178.1(3) . . . . ?
C11 N2 C9 C10 178.1(4) . . . . ?
C11 C12 C13 Ru1 98.3(4) . . . . ?
C14 C12 C13 Ru1 -106.7(4) . . . . ?
C5 C6 C7 O3 177.9(4) . . . . ?
C5 C6 C7 O4 -2.5(6) . . . . ?
C5 C4 C3 C2 -0.8(6) . . . . ?
C15 N3 C8 Ru1 -13.5(7) . . . . ?
C15 N3 C8 N2 173.5(4) . . . . ?
C15 N3 C10 C9 -173.9(4) . . . . ?
C10 N3 C8 Ru1 172.6(4) . . . . ?
C10 N3 C8 N2 -0.4(5) . . . . ?
C10 N3 C15 C16 74.3(5) . . . . ?
C9 N2 C8 Ru1 -174.6(3) . . . . ?
C9 N2 C8 N3 0.3(5) . . . . ?
C9 N2 C11 C12 155.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
