# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sjp-n10_auto
_database_code_depnum_ccdc_archive 'CCDC 2246583'
loop_
_audit_author_name
_audit_author_address
'Chandra Shekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2023-03-05 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 Br Cl O2 Ru'
_chemical_formula_sum            'C23 H20 Br Cl O2 Ru'
_chemical_formula_weight         544.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Br O Ru Cl'
_chemical_oxdiff_usercomment     'DARK RED BLOCK'
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'
Br Br -0.2901 2.4595 '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'
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                   9.2674(4)
_cell_length_b                   13.0873(8)
_cell_length_c                   16.9891(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2060.53(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6627
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.2360
_cell_measurement_theta_min      3.6100
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17141
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.134
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.8078
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  20.00   0.50    2.00    --   10.82 -75.00  74.00  112
  2  ω    -34.00   1.00   0.50    2.00    --  -11.60  75.00-157.00   70
  3  ω    -22.00   7.00   0.50    2.00    --  -11.60 -77.00-120.00   58
  4  ω    -35.00  21.00   0.50    2.00    --  -11.60  77.00 120.00  112
  5  ω    -38.00  -5.00   0.50    2.00    --  -11.60 -77.00 -90.00   66
  6  ω    -39.00   6.00   0.50    2.00    --  -11.60 -77.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0471618000
_diffrn_orient_matrix_UB_12      -0.0263227000
_diffrn_orient_matrix_UB_13      -0.0258067000
_diffrn_orient_matrix_UB_21      -0.0086991000
_diffrn_orient_matrix_UB_22      -0.0451762000
_diffrn_orient_matrix_UB_23      0.0225388000
_diffrn_orient_matrix_UB_31      -0.0596269000
_diffrn_orient_matrix_UB_32      -0.0142656000
_diffrn_orient_matrix_UB_33      -0.0238734000
_diffrn_oxdiff_digest_frames     
;
01e89accda7e5ecb63e18c96eda41eda6900026a104
;
_diffrn_oxdiff_digest_hkl        
;
011b5b137ebbc0a4976753e86f0bd920b2f258
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.729
_reflns_number_gt                5130
_reflns_number_total             6329
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 1772 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.007
_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)+(0.0291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C19(H19), C11(H11), C9(H9), C3(H3), C2(H2), C12(H12),
 C16(H16), C18(H18)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C)
;
_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 0.56830(3) 0.85797(3) 0.25268(2) 0.01791(9) Uani 1 1 d . . . . .
Br1 Br 0.63770(5) 0.41079(4) 0.69628(3) 0.02817(12) Uani 1 1 d . . . . .
Cl1 Cl 0.60083(11) 0.97916(9) 0.36041(7) 0.0239(2) Uani 1 1 d . . . . .
O2 O 0.4251(3) 0.7856(2) 0.32560(16) 0.0180(6) Uani 1 1 d . . . . .
O1 O 0.7296(3) 0.7770(2) 0.30709(18) 0.0185(6) Uani 1 1 d . . . . .
C7 C 0.4870(5) 0.5316(3) 0.5833(2) 0.0186(9) Uani 1 1 d . . . . .
H7 H 0.403005 0.512304 0.611756 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6885(5) 0.9404(5) 0.1634(3) 0.0363(14) Uani 1 1 d . . . . .
C5 C 0.6007(4) 0.6244(3) 0.4751(2) 0.0149(8) Uani 1 1 d . . . . .
C23 C 0.1584(6) 0.8164(5) 0.1976(4) 0.0468(15) Uani 1 1 d . . . . .
H23A H 0.189168 0.832754 0.251328 0.070 Uiso 1 1 calc R U . . .
H23B H 0.077168 0.768472 0.199476 0.070 Uiso 1 1 calc R U . . .
H23C H 0.128352 0.879137 0.170730 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5539(5) 0.9882(4) 0.1778(3) 0.0298(12) Uani 1 1 d . . . . .
H15 H 0.552348 1.058402 0.191858 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6853(6) 0.8359(5) 0.1458(3) 0.0385(15) Uani 1 1 d . . . . .
H19 H 0.774022 0.801517 0.136754 0.046 Uiso 1 1 calc R U . . .
C1 C 0.4519(4) 0.7273(3) 0.3846(2) 0.0126(8) Uani 1 1 d . . . . .
C22 C 0.2431(9) 0.7483(6) 0.0660(4) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.218977 0.813383 0.040723 0.098 Uiso 1 1 calc R U . . .
H22B H 0.159464 0.702547 0.063731 0.098 Uiso 1 1 calc R U . . .
H22C H 0.324592 0.716685 0.038416 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5911(4) 0.6929(3) 0.4090(2) 0.0133(8) Uani 1 1 d . . . . .
C11 C 0.8622(4) 0.6083(3) 0.4543(2) 0.0156(8) Uani 1 1 d . . . . .
H11 H 0.952452 0.579929 0.469454 0.019 Uiso 1 1 calc R U . . .
C9 C 0.7440(5) 0.5210(3) 0.5657(2) 0.0198(9) Uani 1 1 d . . . . .
H9 H 0.834691 0.494709 0.582151 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4198(6) 0.8296(4) 0.1545(2) 0.0275(11) Uani 1 1 d . . . . .
C13 C 0.7195(4) 0.7163(3) 0.3664(2) 0.0152(8) Uani 1 1 d . . . . .
C10 C 0.7348(4) 0.5847(4) 0.4991(2) 0.0156(8) Uani 1 1 d . . . . .
C3 C 0.3375(4) 0.6305(3) 0.4909(2) 0.0173(9) Uani 1 1 d . . . . .
H3 H 0.252711 0.609582 0.517897 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4756(4) 0.5954(3) 0.5176(2) 0.0161(8) Uani 1 1 d . . . . .
C2 C 0.3266(4) 0.6932(3) 0.4277(2) 0.0166(9) Uani 1 1 d . . . . .
H2 H 0.233734 0.715269 0.411199 0.020 Uiso 1 1 calc R U . . .
C20 C 0.8298(5) 0.9970(6) 0.1770(4) 0.059(2) Uani 1 1 d . . . . .
H20A H 0.811327 1.058922 0.207895 0.088 Uiso 1 1 calc R U . . .
H20B H 0.872159 1.015879 0.126209 0.088 Uiso 1 1 calc R U . . .
H20C H 0.896826 0.952718 0.205738 0.088 Uiso 1 1 calc R U . . .
C12 C 0.8548(4) 0.6700(3) 0.3913(2) 0.0156(8) Uani 1 1 d . . . . .
H12 H 0.940127 0.683715 0.362204 0.019 Uiso 1 1 calc R U . . .
C21 C 0.2845(6) 0.7674(4) 0.1526(3) 0.0371(13) Uani 1 1 d . . . . .
H21 H 0.305628 0.699809 0.177435 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4215(5) 0.9347(4) 0.1718(2) 0.0227(10) Uani 1 1 d . . . . .
H16 H 0.333098 0.970072 0.179665 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6202(5) 0.4970(3) 0.6066(2) 0.0200(9) Uani 1 1 d . . . . .
C18 C 0.5564(6) 0.7799(4) 0.1411(3) 0.0346(13) Uani 1 1 d . . . . .
H18 H 0.559150 0.708992 0.129075 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4404(12) . ?
Ru1 O2 2.048(3) . ?
Ru1 O1 2.052(3) . ?
Ru1 C14 2.169(5) . ?
Ru1 C15 2.131(4) . ?
Ru1 C19 2.134(5) . ?
Ru1 C17 2.194(5) . ?
Ru1 C16 2.179(4) . ?
Ru1 C18 2.157(5) . ?
Br1 C8 1.903(4) . ?
O2 C1 1.284(5) . ?
O1 C13 1.286(5) . ?
C7 H7 0.9500 . ?
C7 C4 1.399(6) . ?
C7 C8 1.373(6) . ?
C14 C15 1.416(7) . ?
C14 C19 1.400(9) . ?
C14 C20 1.522(8) . ?
C5 C6 1.440(6) . ?
C5 C10 1.408(6) . ?
C5 C4 1.417(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.537(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.416(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.405(8) . ?
C1 C6 1.428(5) . ?
C1 C2 1.443(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.541(8) . ?
C6 C13 1.427(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.438(6) . ?
C11 C12 1.343(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(6) . ?
C9 C8 1.378(6) . ?
C17 C21 1.496(8) . ?
C17 C16 1.407(7) . ?
C17 C18 1.441(7) . ?
C13 C12 1.456(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.432(6) . ?
C3 C2 1.356(6) . ?
C2 H2 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 H12 0.9500 . ?
C21 H21 1.0000 . ?
C16 H16 0.9500 . ?
C18 H18 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
O2 Ru1 Cl1 85.81(9) . . ?
O2 Ru1 O1 87.77(11) . . ?
O2 Ru1 C14 170.35(16) . . ?
O2 Ru1 C15 133.66(16) . . ?
O2 Ru1 C19 141.4(2) . . ?
O2 Ru1 C17 88.59(16) . . ?
O2 Ru1 C16 100.93(15) . . ?
O2 Ru1 C18 106.22(18) . . ?
O1 Ru1 Cl1 84.70(9) . . ?
O1 Ru1 C14 101.41(16) . . ?
O1 Ru1 C15 136.68(16) . . ?
O1 Ru1 C19 86.74(16) . . ?
O1 Ru1 C17 135.40(16) . . ?
O1 Ru1 C16 167.66(15) . . ?
O1 Ru1 C18 100.87(16) . . ?
C14 Ru1 Cl1 97.91(17) . . ?
C14 Ru1 C17 82.8(2) . . ?
C14 Ru1 C16 69.54(18) . . ?
C15 Ru1 Cl1 86.33(15) . . ?
C15 Ru1 C14 38.44(19) . . ?
C15 Ru1 C19 68.4(2) . . ?
C15 Ru1 C17 69.0(2) . . ?
C15 Ru1 C16 38.34(18) . . ?
C15 Ru1 C18 81.4(2) . . ?
C19 Ru1 Cl1 131.53(18) . . ?
C19 Ru1 C14 38.0(2) . . ?
C19 Ru1 C17 69.4(2) . . ?
C19 Ru1 C16 81.00(18) . . ?
C19 Ru1 C18 38.2(2) . . ?
C17 Ru1 Cl1 139.25(14) . . ?
C16 Ru1 Cl1 104.50(13) . . ?
C16 Ru1 C17 37.53(18) . . ?
C18 Ru1 Cl1 166.81(16) . . ?
C18 Ru1 C14 69.4(2) . . ?
C18 Ru1 C17 38.7(2) . . ?
C18 Ru1 C16 68.43(18) . . ?
C1 O2 Ru1 128.4(3) . . ?
C13 O1 Ru1 128.2(3) . . ?
C4 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C4 119.6(4) . . ?
C15 C14 Ru1 69.3(3) . . ?
C15 C14 C20 121.1(6) . . ?
C19 C14 Ru1 69.6(3) . . ?
C19 C14 C15 116.7(5) . . ?
C19 C14 C20 121.7(5) . . ?
C20 C14 Ru1 125.3(4) . . ?
C10 C5 C6 120.7(4) . . ?
C10 C5 C4 118.4(4) . . ?
C4 C5 C6 120.9(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
Ru1 C15 H15 128.6 . . ?
C14 C15 Ru1 72.2(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 Ru1 72.7(3) . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
Ru1 C19 H19 129.9 . . ?
C14 C19 Ru1 72.4(3) . . ?
C14 C19 H19 118.7 . . ?
C14 C19 C18 122.7(5) . . ?
C18 C19 Ru1 71.8(3) . . ?
C18 C19 H19 118.7 . . ?
O2 C1 C6 126.1(4) . . ?
O2 C1 C2 115.1(4) . . ?
C6 C1 C2 118.8(4) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C1 C6 C5 118.6(3) . . ?
C13 C6 C5 118.6(4) . . ?
C13 C6 C1 122.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(4) . . ?
C21 C17 Ru1 129.4(3) . . ?
C16 C17 Ru1 70.6(3) . . ?
C16 C17 C21 123.1(5) . . ?
C16 C17 C18 117.7(5) . . ?
C18 C17 Ru1 69.2(3) . . ?
C18 C17 C21 119.1(5) . . ?
O1 C13 C6 126.2(4) . . ?
O1 C13 C12 115.0(4) . . ?
C6 C13 C12 118.8(4) . . ?
C5 C10 C11 119.5(4) . . ?
C9 C10 C5 120.3(4) . . ?
C9 C10 C11 120.1(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(4) . . ?
C7 C4 C5 120.3(4) . . ?
C7 C4 C3 120.7(4) . . ?
C5 C4 C3 119.0(4) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C23 C21 C22 110.7(5) . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C17 C21 C23 113.6(4) . . ?
C17 C21 C22 108.5(5) . . ?
C17 C21 H21 107.9 . . ?
Ru1 C16 H16 132.4 . . ?
C15 C16 Ru1 69.0(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 Ru1 71.8(3) . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C7 C8 Br1 120.2(3) . . ?
C7 C8 C9 121.9(4) . . ?
C9 C8 Br1 117.9(3) . . ?
Ru1 C18 H18 130.6 . . ?
C19 C18 Ru1 70.0(3) . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 Ru1 72.1(3) . . ?
C17 C18 H18 119.9 . . ?

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 O2 C1 C6 -5.5(6) . . . . ?
Ru1 O2 C1 C2 176.0(3) . . . . ?
Ru1 O1 C13 C6 -1.1(6) . . . . ?
Ru1 O1 C13 C12 179.9(3) . . . . ?
Ru1 C14 C15 C16 -55.1(4) . . . . ?
Ru1 C14 C19 C18 53.6(4) . . . . ?
Ru1 C15 C16 C17 -52.2(4) . . . . ?
Ru1 C19 C18 C17 53.9(4) . . . . ?
Ru1 C17 C21 C23 71.4(6) . . . . ?
Ru1 C17 C21 C22 -165.0(4) . . . . ?
Ru1 C17 C16 C15 50.9(4) . . . . ?
Ru1 C17 C18 C19 -52.9(4) . . . . ?
O2 C1 C6 C5 -177.7(4) . . . . ?
O2 C1 C6 C13 -3.3(6) . . . . ?
O2 C1 C2 C3 179.4(4) . . . . ?
O1 C13 C12 C11 177.2(4) . . . . ?
C14 C15 C16 Ru1 54.9(4) . . . . ?
C14 C15 C16 C17 2.8(7) . . . . ?
C14 C19 C18 Ru1 -53.8(4) . . . . ?
C14 C19 C18 C17 0.1(7) . . . . ?
C5 C6 C13 O1 -178.8(4) . . . . ?
C5 C6 C13 C12 0.2(6) . . . . ?
C15 C14 C19 Ru1 -52.5(4) . . . . ?
C15 C14 C19 C18 1.0(7) . . . . ?
C19 C14 C15 Ru1 52.7(4) . . . . ?
C19 C14 C15 C16 -2.4(7) . . . . ?
C1 C6 C13 O1 6.8(7) . . . . ?
C1 C6 C13 C12 -174.2(4) . . . . ?
C6 C5 C10 C11 -3.6(6) . . . . ?
C6 C5 C10 C9 177.5(4) . . . . ?
C6 C5 C4 C7 -177.8(4) . . . . ?
C6 C5 C4 C3 3.7(6) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C6 C13 C12 C11 -1.9(6) . . . . ?
C10 C5 C6 C1 177.2(4) . . . . ?
C10 C5 C6 C13 2.6(6) . . . . ?
C10 C5 C4 C7 2.1(6) . . . . ?
C10 C5 C4 C3 -176.4(4) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C10 C9 C8 Br1 -179.9(3) . . . . ?
C10 C9 C8 C7 1.6(7) . . . . ?
C4 C7 C8 Br1 179.7(3) . . . . ?
C4 C7 C8 C9 -1.9(7) . . . . ?
C4 C5 C6 C1 -3.0(6) . . . . ?
C4 C5 C6 C13 -177.6(4) . . . . ?
C4 C5 C10 C11 176.5(4) . . . . ?
C4 C5 C10 C9 -2.3(6) . . . . ?
C4 C3 C2 C1 0.0(6) . . . . ?
C2 C1 C6 C5 0.7(6) . . . . ?
C2 C1 C6 C13 175.1(4) . . . . ?
C2 C3 C4 C7 179.3(4) . . . . ?
C2 C3 C4 C5 -2.2(6) . . . . ?
C20 C14 C15 Ru1 -119.5(5) . . . . ?
C20 C14 C15 C16 -174.7(4) . . . . ?
C20 C14 C19 Ru1 119.6(5) . . . . ?
C20 C14 C19 C18 173.2(5) . . . . ?
C12 C11 C10 C5 1.9(6) . . . . ?
C12 C11 C10 C9 -179.2(4) . . . . ?
C21 C17 C16 Ru1 125.0(4) . . . . ?
C21 C17 C16 C15 175.9(4) . . . . ?
C21 C17 C18 Ru1 -124.4(4) . . . . ?
C21 C17 C18 C19 -177.3(5) . . . . ?
C16 C17 C21 C23 -19.9(7) . . . . ?
C16 C17 C21 C22 103.8(6) . . . . ?
C16 C17 C18 Ru1 53.1(4) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C8 C7 C4 C5 0.0(6) . . . . ?
C8 C7 C4 C3 178.5(4) . . . . ?
C8 C9 C10 C5 0.5(6) . . . . ?
C8 C9 C10 C11 -178.3(4) . . . . ?
C18 C17 C21 C23 157.5(4) . . . . ?
C18 C17 C21 C22 -78.8(6) . . . . ?
C18 C17 C16 Ru1 -52.5(3) . . . . ?
C18 C17 C16 C15 -1.5(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# 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_nb8_rt_1
_database_code_depnum_ccdc_archive 'CCDC 2331544'
loop_
_audit_author_name
_audit_author_address
'Chandra Shekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 Cl O2 Ru'
_chemical_formula_sum            'C23 H21 Cl O2 Ru'
_chemical_formula_weight         465.92
_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'
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                   10.73060(10)
_cell_length_b                   14.70960(10)
_cell_length_c                   12.85330(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.4160(10)
_cell_angle_gamma                90
_cell_volume                     1955.81(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.5500
_cell_measurement_theta_min      2.9920
_shelx_estimated_absorpt_T_max   0.507
_shelx_estimated_absorpt_T_min   0.302
_exptl_absorpt_coefficient_mu    7.860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_unetI/netI     0.0399
_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       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.666
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  35.00   0.50    0.50    --  -40.33  12.00 -30.00  118
  2  ω    -24.00  35.00   0.50    0.50    --  -40.33  12.00 -90.00  118
  3  ω    -31.00  30.00   0.50    0.50    --  -40.33  25.00 -60.00  122
  4  ω    -24.00  35.00   0.50    0.50    --  -40.33  12.00  60.00  118
  5  ω    -24.00  35.00   0.50    0.50    --  -40.33  12.00 120.00  118
  6  ω    -30.00  31.00   0.50    0.50    --   40.33 -25.00  90.00  122
  7  ω     18.00  79.00   0.50    0.50    --   40.33-104.00  90.00  122
  8  ω     40.00  98.00   0.50    0.50    --   40.33-136.00  93.00  116
  9  ω     40.00 120.00   0.50    1.00    --   96.67-136.00  93.00  160
 10  ω     44.00 127.00   0.50    1.00    --   96.67-145.00  60.00  166
 11  ω     39.00  96.00   0.50    0.50    --   40.33-134.00 -87.00  114
 12  ω     39.00 119.00   0.50    1.00    --   96.67-134.00 -87.00  160
 13  ω     29.00  68.00   0.50    1.00    --   96.67 -59.00 -60.00   78
 14  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00 -90.00   54
 15  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00 -60.00   54
 16  ω     29.00  83.00   0.50    1.00    --   96.67 -68.00 -30.00  108
 17  ω     30.00 109.00   0.50    1.00    --   96.67-117.00 -90.00  158
 18  ω     30.00 109.00   0.50    1.00    --   96.67-117.00-180.00  158
 19  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00 -30.00   54
 20  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00   0.00   54
 21  ω     29.00  83.00   0.50    1.00    --   96.67 -68.00   0.00  108
 22  ω     30.00 109.00   0.50    1.00    --   96.67-117.00  90.00  158
 23  ω     30.00  57.00   0.50    1.00    --   96.67 -50.00 150.00   54
 24  ω     29.00  68.00   0.50    1.00    --   96.67 -59.00 150.00   78
 25  ω     28.00 105.00   0.50    1.00    --   96.67 -77.00 120.00  154
 26  ω     37.00 174.00   0.50    1.00    --   96.67   8.00 150.00  274
 27  ω    105.00 170.00   0.50    1.00    --   96.67  96.00  60.00  130
 28  ω    105.00 170.00   0.50    1.00    --   96.67  96.00 -30.00  130
 29  ω    105.00 170.00   0.50    1.00    --   96.67  96.00  30.00  130
 30  ω     99.00 164.00   0.50    1.00    --   96.67 117.00 -90.00  130
 31  ω     99.00 164.00   0.50    1.00    --   96.67 117.00-150.00  130
 32  ω     89.00 164.00   0.50    1.00    --   96.67 134.00 -20.00  150
 33  ω     80.00 163.00   0.50    1.00    --   96.67  42.00-180.00  166
 34  ω     80.00 163.00   0.50    1.00    --   96.67  42.00   0.00  166
 35  ω     87.00 164.00   0.50    1.00    --   96.67 136.00 157.00  154
 36  ω     78.00 163.00   0.50    1.00    --   96.67  50.00 120.00  170
 37  ω     81.00 164.00   0.50    1.00    --   96.67 145.00  60.00  166
 38  ω     81.00 164.00   0.50    1.00    --   96.67 145.00  30.00  166
 39  ω     75.00 164.00   0.50    1.00    --   96.67  59.00  30.00  178
 40  ω     28.00 105.00   0.50    1.00    --   96.67 -77.00-120.00  154
 41  ω     22.00 106.00   0.50    1.00    --   96.67 -96.00 -30.00  168
 42  ω     29.00  83.00   0.50    1.00    --   96.67 -68.00 120.00  108
 43  ω     28.00 105.00   0.50    1.00    --   96.67 -77.00  90.00  154
 44  ω     22.00 106.00   0.50    1.00    --   96.67 -96.00  90.00  168
 45  ω     25.00 107.00   0.50    0.50    --   40.33  38.00 -90.00  164
 46  ω      8.00  35.00   0.50    0.50    --   40.33  93.00  25.75   54
 47  ω      7.00  35.00   0.50    0.50    --   40.33  94.00  62.37   56
 48  ω      9.00  42.00   0.50    0.50    --   40.33  91.00  84.63   66
 49  ω     12.00  43.00   0.50    0.50    --   40.33  81.00 175.92   62
 50  ω    -35.00  24.00   0.50    0.50    --   40.33 -12.00 150.00  118
 51  ω    -57.00  26.00   0.50    0.50    --  -40.33  50.00   0.00  166
 52  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00  30.00   64
 53  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00 120.00   64
 54  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00 150.00   64
 55  ω    -95.00 -18.00   0.50    0.50    --  -40.33 136.00 157.00  154
 56  ω    -35.00  24.00   0.50    0.50    --   40.33 -12.00 -60.00  118
 57  ω     14.00 109.00   0.50    0.50    --   40.33  77.00 -90.00  190
 58  ω     10.00  43.00   0.50    0.50    --   40.33  88.00 -39.62   66
 59  ω     11.00  43.00   0.50    0.50    --   40.33  86.00-168.22   64
 60  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00-180.00   64
 61  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00-120.00   64
 62  ω    -57.00 -16.00   0.50    1.00    --  -82.50  50.00-150.00   82
 63  ω    -57.00 -16.00   0.50    1.00    --  -82.50  50.00 -30.00   82
 64  ω    -94.00 -17.00   0.50    0.50    --  -40.33 134.00 -20.00  154
 65  ω    -93.00 -17.00   0.50    1.00    --  -82.50 134.00 -20.00  152
 66  ω   -110.00 -26.00   0.50    0.50    --  -40.33 -25.00  60.00  168
 67  ω   -107.00 -21.00   0.50    0.50    --  -40.33 -50.00 -60.00  172
 68  ω   -107.00 -21.00   0.50    0.50    --  -40.33 -50.00 -30.00  172
 69  ω   -107.00 -21.00   0.50    0.50    --  -40.33 -50.00   0.00  172
 70  ω   -108.00 -17.00   0.50    0.50    --  -40.33 -64.00-180.00  182
 71  ω   -108.00 -17.00   0.50    0.50    --  -40.33 -64.00 -90.00  182
 72  ω   -109.00 -13.00   0.50    0.50    --  -40.33 -77.00  90.00  192
 73  ω   -149.00 -67.00   0.50    1.00    --  -82.50-134.00 -87.00  164
 74  ω   -150.00 -65.00   0.50    1.00    --  -82.50-136.00  93.00  170
 75  ω   -150.00 -57.00   0.50    1.00    --  -82.50 -70.00 160.90  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3433
_reflns_number_total             3457
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         3.140
_refine_diff_density_min         -2.758
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.0087(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.098
_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)+(0.1367P)²+1.9660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.58312(3) 0.83332(2) 0.62436(2) 0.0199(3) Uani 1 1 d . . . . .
Cl1 Cl 0.36235(10) 0.78230(9) 0.55078(10) 0.0419(4) Uani 1 1 d . . . . .
O1 O 0.6275(4) 0.6978(2) 0.6232(2) 0.0321(7) Uani 1 1 d . . . . .
O2 O 0.5902(4) 0.83781(18) 0.4661(3) 0.0314(9) Uani 1 1 d . . . . .
C00C C 0.6194(4) 0.6777(3) 0.4352(4) 0.0215(9) Uani 1 1 d . . . . .
C00J C 0.6264(4) 0.6391(3) 0.2489(4) 0.0260(8) Uani 1 1 d . . . . .
C1 C 0.6340(4) 0.6476(3) 0.5434(4) 0.0241(8) Uani 1 1 d . . . . .
C2 C 0.6586(5) 0.5530(3) 0.5676(4) 0.0322(10) Uani 1 1 d . . . . .
H2 H 0.669928 0.533322 0.638292 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6660(5) 0.4911(3) 0.4910(4) 0.0350(10) Uani 1 1 d . . . . .
H3 H 0.679088 0.429968 0.509347 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6671(5) 0.4564(3) 0.3049(4) 0.0369(11) Uani 1 1 d . . . . .
H4 H 0.679008 0.395239 0.322898 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6627(5) 0.4838(3) 0.2016(4) 0.0385(11) Uani 1 1 d . . . . .
H5 H 0.672708 0.441417 0.150793 0.046 Uiso 1 1 calc R U . . .
C005 C 0.6324(3) 0.6122(3) 0.3563(3) 0.0206(8) Uani 1 1 d . . . . .
C6 C 0.6434(5) 0.5738(3) 0.1737(4) 0.0345(10) Uani 1 1 d . . . . .
H6 H 0.641445 0.591984 0.104001 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6068(5) 0.7328(3) 0.2212(4) 0.0338(10) Uani 1 1 d . . . . .
H7 H 0.601755 0.751054 0.150881 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5954(5) 0.7955(3) 0.2943(4) 0.0344(10) Uani 1 1 d . . . . .
H8 H 0.583918 0.856163 0.273607 0.041 Uiso 1 1 calc R U . . .
C009 C 0.6540(4) 0.5192(3) 0.3833(4) 0.0266(9) Uani 1 1 d . . . . .
C9 C 0.6006(4) 0.7710(3) 0.4039(3) 0.0207(8) Uani 1 1 d . . . . .
C10 C 0.7175(5) 0.9489(3) 0.6577(4) 0.0357(11) Uani 1 1 d . . . . .
C11 C 0.7673(4) 0.8768(3) 0.7293(3) 0.0299(9) Uani 1 1 d . . . . .
H11 H 0.850665 0.855939 0.735198 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6924(5) 0.8357(3) 0.7923(4) 0.0260(11) Uani 1 1 d . . . . .
H12 H 0.727547 0.788241 0.838652 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5658(4) 0.8655(3) 0.7860(3) 0.0248(9) Uani 1 1 d . . . . .
C14 C 0.5168(4) 0.9386(3) 0.7133(3) 0.0312(10) Uani 1 1 d . . . . .
H14 H 0.433097 0.959058 0.706678 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5901(5) 0.9802(3) 0.6517(4) 0.0328(10) Uani 1 1 d . . . . .
H15 H 0.555568 1.028616 0.606647 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4810(5) 0.8232(3) 0.8498(4) 0.0331(11) Uani 1 1 d . . . . .
H16 H 0.391937 0.824693 0.803990 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5130(7) 0.7253(4) 0.8803(5) 0.0537(14) Uani 1 1 d . . . . .
H17A H 0.512128 0.690860 0.816670 0.081 Uiso 1 1 calc R U . . .
H17B H 0.450066 0.700981 0.913562 0.081 Uiso 1 1 calc R U . . .
H17C H 0.597293 0.721885 0.930001 0.081 Uiso 1 1 calc R U . . .
C18 C 0.4850(6) 0.8806(5) 0.9478(5) 0.0578(16) Uani 1 1 d . . . . .
H18A H 0.571631 0.881876 0.993814 0.087 Uiso 1 1 calc R U . . .
H18B H 0.428155 0.855117 0.986556 0.087 Uiso 1 1 calc R U . . .
H18C H 0.457794 0.941370 0.925582 0.087 Uiso 1 1 calc R U . . .
C19 C 0.7905(7) 0.9886(5) 0.5840(5) 0.0589(16) Uani 1 1 d . . . . .
H19A H 0.852166 0.944975 0.572694 0.088 Uiso 1 1 calc R U . . .
H19B H 0.834927 1.042474 0.616126 0.088 Uiso 1 1 calc R U . . .
H19C H 0.731186 1.003657 0.516087 0.088 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4246(11) . ?
Ru1 O1 2.051(3) . ?
Ru1 O2 2.057(4) . ?
Ru1 C10 2.197(4) . ?
Ru1 C11 2.172(4) . ?
Ru1 C12 2.166(5) . ?
Ru1 C13 2.187(4) . ?
Ru1 C14 2.154(4) . ?
Ru1 C15 2.188(5) . ?
O1 C1 1.281(5) . ?
O2 C9 1.290(5) . ?
C00C C1 1.427(7) . ?
C00C C005 1.432(6) . ?
C00C C9 1.430(6) . ?
C00J C005 1.421(6) . ?
C00J C6 1.408(6) . ?
C00J C7 1.425(6) . ?
C1 C2 1.435(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(7) . ?
C3 H3 0.9300 . ?
C3 C009 1.417(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(8) . ?
C4 C009 1.401(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(7) . ?
C005 C009 1.416(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.345(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.440(6) . ?
C10 C11 1.412(7) . ?
C10 C15 1.425(7) . ?
C10 C19 1.498(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.419(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.409(7) . ?
C13 C14 1.429(6) . ?
C13 C16 1.512(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.507(8) . ?
C16 C18 1.508(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 Cl1 84.30(11) . . ?
O1 Ru1 O2 87.38(11) . . ?
O1 Ru1 C10 127.77(18) . . ?
O1 Ru1 C11 96.69(16) . . ?
O1 Ru1 C12 87.59(13) . . ?
O1 Ru1 C13 107.22(14) . . ?
O1 Ru1 C14 144.34(16) . . ?
O1 Ru1 C15 164.49(18) . . ?
O2 Ru1 Cl1 85.03(13) . . ?
O2 Ru1 C10 88.47(17) . . ?
O2 Ru1 C11 109.75(17) . . ?
O2 Ru1 C12 146.4(2) . . ?
O2 Ru1 C13 165.39(15) . . ?
O2 Ru1 C14 127.29(14) . . ?
O2 Ru1 C15 96.81(16) . . ?
C10 Ru1 Cl1 146.96(14) . . ?
C11 Ru1 Cl1 165.21(12) . . ?
C11 Ru1 C10 37.72(18) . . ?
C11 Ru1 C13 68.85(16) . . ?
C11 Ru1 C15 67.82(17) . . ?
C12 Ru1 Cl1 127.43(15) . . ?
C12 Ru1 C10 68.87(17) . . ?
C12 Ru1 C11 38.19(19) . . ?
C12 Ru1 C13 37.78(18) . . ?
C12 Ru1 C15 80.65(16) . . ?
C13 Ru1 Cl1 96.70(12) . . ?
C13 Ru1 C10 82.18(18) . . ?
C13 Ru1 C15 68.97(18) . . ?
C14 Ru1 Cl1 90.18(12) . . ?
C14 Ru1 C10 68.43(19) . . ?
C14 Ru1 C11 80.39(17) . . ?
C14 Ru1 C12 68.11(16) . . ?
C14 Ru1 C13 38.44(16) . . ?
C14 Ru1 C15 37.5(2) . . ?
C15 Ru1 Cl1 110.88(13) . . ?
C15 Ru1 C10 37.9(2) . . ?
C1 O1 Ru1 128.9(3) . . ?
C9 O2 Ru1 128.4(3) . . ?
C1 C00C C005 118.4(4) . . ?
C1 C00C C9 122.9(4) . . ?
C9 C00C C005 118.6(4) . . ?
C005 C00J C7 118.5(4) . . ?
C6 C00J C005 119.8(4) . . ?
C6 C00J C7 121.7(4) . . ?
O1 C1 C00C 125.9(4) . . ?
O1 C1 C2 115.5(4) . . ?
C00C C1 C2 118.6(4) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C009 120.3(4) . . ?
C009 C3 H3 119.9 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C009 121.2(4) . . ?
C009 C4 H4 119.4 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C00J C005 C00C 120.9(4) . . ?
C009 C005 C00C 121.1(4) . . ?
C009 C005 C00J 118.0(4) . . ?
C00J C6 H6 119.5 . . ?
C5 C6 C00J 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C00J C7 H7 119.2 . . ?
C8 C7 C00J 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C4 C009 C3 120.7(4) . . ?
C4 C009 C005 120.1(4) . . ?
C005 C009 C3 119.2(4) . . ?
O2 C9 C00C 125.9(4) . . ?
O2 C9 C8 115.4(4) . . ?
C00C C9 C8 118.7(4) . . ?
C11 C10 Ru1 70.2(3) . . ?
C11 C10 C15 118.0(4) . . ?
C11 C10 C19 122.2(5) . . ?
C15 C10 Ru1 70.7(3) . . ?
C15 C10 C19 119.7(5) . . ?
C19 C10 Ru1 127.2(4) . . ?
Ru1 C11 H11 130.6 . . ?
C10 C11 Ru1 72.1(2) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(4) . . ?
C12 C11 Ru1 70.7(3) . . ?
C12 C11 H11 119.4 . . ?
Ru1 C12 H12 130.2 . . ?
C11 C12 Ru1 71.1(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 Ru1 71.9(3) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 Ru1 70.3(3) . . ?
C12 C13 C14 116.9(4) . . ?
C12 C13 C16 123.4(4) . . ?
C14 C13 Ru1 69.5(2) . . ?
C14 C13 C16 119.6(4) . . ?
C16 C13 Ru1 129.9(3) . . ?
Ru1 C14 H14 129.2 . . ?
C13 C14 Ru1 72.0(2) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 Ru1 72.5(3) . . ?
C15 C14 C13 122.4(4) . . ?
C15 C14 H14 118.8 . . ?
Ru1 C15 H15 131.7 . . ?
C10 C15 Ru1 71.4(3) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 Ru1 69.9(3) . . ?
C14 C15 C10 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C13 C16 H16 107.2 . . ?
C17 C16 C13 113.9(4) . . ?
C17 C16 H16 107.2 . . ?
C17 C16 C18 111.3(5) . . ?
C18 C16 C13 109.6(4) . . ?
C18 C16 H16 107.2 . . ?
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 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 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 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 C00C 4.4(7) . . . . ?
Ru1 O1 C1 C2 -175.7(3) . . . . ?
Ru1 O2 C9 C00C -5.0(7) . . . . ?
Ru1 O2 C9 C8 176.5(3) . . . . ?
Ru1 C10 C11 C12 -53.0(4) . . . . ?
Ru1 C10 C15 C14 52.0(4) . . . . ?
Ru1 C11 C12 C13 -53.8(4) . . . . ?
Ru1 C12 C13 C14 -53.3(3) . . . . ?
Ru1 C12 C13 C16 125.5(4) . . . . ?
Ru1 C13 C14 C15 -54.6(4) . . . . ?
Ru1 C13 C16 C17 65.5(6) . . . . ?
Ru1 C13 C16 C18 -169.1(4) . . . . ?
Ru1 C14 C15 C10 -52.7(4) . . . . ?
O1 C1 C2 C3 178.9(5) . . . . ?
C00C C1 C2 C3 -1.3(7) . . . . ?
C00C C005 C009 C3 -1.6(6) . . . . ?
C00C C005 C009 C4 -179.6(4) . . . . ?
C00J C005 C009 C3 177.2(4) . . . . ?
C00J C005 C009 C4 -0.8(6) . . . . ?
C00J C7 C8 C9 -0.9(8) . . . . ?
C1 C00C C005 C00J -176.3(4) . . . . ?
C1 C00C C005 C009 2.5(6) . . . . ?
C1 C00C C9 O2 -2.4(7) . . . . ?
C1 C00C C9 C8 175.9(4) . . . . ?
C1 C2 C3 C009 2.3(8) . . . . ?
C2 C3 C009 C4 177.2(5) . . . . ?
C2 C3 C009 C005 -0.8(7) . . . . ?
C4 C5 C6 C00J -0.7(7) . . . . ?
C5 C4 C009 C3 -176.4(5) . . . . ?
C5 C4 C009 C005 1.6(7) . . . . ?
C005 C00C C1 O1 178.7(4) . . . . ?
C005 C00C C1 C2 -1.1(6) . . . . ?
C005 C00C C9 O2 -178.4(4) . . . . ?
C005 C00C C9 C8 0.0(6) . . . . ?
C005 C00J C6 C5 1.5(7) . . . . ?
C005 C00J C7 C8 0.7(7) . . . . ?
C6 C00J C005 C00C 178.1(4) . . . . ?
C6 C00J C005 C009 -0.7(6) . . . . ?
C6 C00J C7 C8 -177.5(5) . . . . ?
C7 C00J C005 C00C -0.2(6) . . . . ?
C7 C00J C005 C009 -179.0(4) . . . . ?
C7 C00J C6 C5 179.7(5) . . . . ?
C7 C8 C9 O2 179.1(5) . . . . ?
C7 C8 C9 C00C 0.5(7) . . . . ?
C009 C4 C5 C6 -0.9(8) . . . . ?
C9 C00C C1 O1 2.8(7) . . . . ?
C9 C00C C1 C2 -177.1(4) . . . . ?
C9 C00C C005 C00J -0.2(6) . . . . ?
C9 C00C C005 C009 178.6(4) . . . . ?
C10 C11 C12 Ru1 53.6(4) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 C10 C15 Ru1 -53.6(4) . . . . ?
C11 C10 C15 C14 -1.6(7) . . . . ?
C11 C12 C13 Ru1 53.4(4) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C11 C12 C13 C16 178.9(4) . . . . ?
C12 C13 C14 Ru1 53.7(3) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C12 C13 C16 C17 -26.0(6) . . . . ?
C12 C13 C16 C18 99.4(5) . . . . ?
C13 C14 C15 Ru1 54.3(4) . . . . ?
C13 C14 C15 C10 1.7(7) . . . . ?
C14 C13 C16 C17 152.7(4) . . . . ?
C14 C13 C16 C18 -81.9(5) . . . . ?
C15 C10 C11 Ru1 53.9(4) . . . . ?
C15 C10 C11 C12 0.9(6) . . . . ?
C16 C13 C14 Ru1 -125.1(4) . . . . ?
C16 C13 C14 C15 -179.7(4) . . . . ?
C19 C10 C11 Ru1 -122.2(5) . . . . ?
C19 C10 C11 C12 -175.1(5) . . . . ?
C19 C10 C15 Ru1 122.5(5) . . . . ?
C19 C10 C15 C14 174.5(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
;
####################################################################### 
# 
# 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_sjp-n4_auto
_database_code_depnum_ccdc_archive 'CCDC 2332941'
loop_
_audit_author_name
_audit_author_address
'Chandra Shekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 Cl O2 Ru'
_chemical_formula_sum            'C29 H25 Cl O2 Ru'
_chemical_formula_weight         542.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Cl Ru'
_chemical_oxdiff_usercomment     'DARK RED'
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'
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                   12.7749(4)
_cell_length_b                   10.7580(3)
_cell_length_c                   16.9453(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.721(3)
_cell_angle_gamma                90
_cell_volume                     2280.27(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14784
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.8620
_cell_measurement_theta_min      3.9090
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.302
_exptl_absorpt_coefficient_mu    6.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18787
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.364
_diffrn_reflns_theta_min         3.970
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9697
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  25.00   0.50    0.40    --  -38.50  70.00  68.00  162
  2  ω   -102.00 -21.00   0.50    0.40    --  -38.50 -70.00 -63.00  162
  3  ω    -14.00  67.00   0.50    0.40    --   49.56 -70.00 -63.00  162
  4  ω     32.00 113.00   0.50    0.40    --   49.56  70.00  68.00  162
  5  ω     44.00 125.00   0.50    1.00    --  107.46 -70.00 -63.00  162
  6  ω     90.00 171.00   0.50    1.00    --  107.46  70.00  68.00  162
  7  ω    -86.00  -6.00   0.50    0.40    --  -38.50 125.00  60.00  160
  8  ω    -50.00  24.00   0.50    0.40    --  -38.50  57.00-150.00  148
  9  ω    103.00 172.00   0.50    1.00    --  107.46  77.00   0.00  138
 10  ω     45.00 113.00   0.50    1.00    --  107.46-125.00 -60.00  136
 11  ω     45.00 113.00   0.50    1.00    --  107.46-125.00 150.00  136
 12  ω     43.00 112.00   0.50    1.00    --  107.46 -45.00 -90.00  138
 13  ω     43.00 112.00   0.50    1.00    --  107.46 -45.00  90.00  138
 14  ω    103.00 172.00   0.50    1.00    --  107.46  77.00-180.00  138
 15  ω    123.00 170.00   0.50    1.00    --  107.46  61.00 120.00   94
 16  ω     41.00 106.00   0.50    1.00    --  107.46 -94.00  90.00  130
 17  ω     45.00  77.00   0.50    1.00    --  107.46 -77.00-180.00   64
 18  ω     85.00 130.00   0.50    1.00    --  107.46 -77.00-180.00   90
 19  ω     39.00 111.00   0.50    1.00    --  107.46 -30.00  60.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0358305000
_diffrn_orient_matrix_UB_12      -0.0584816000
_diffrn_orient_matrix_UB_13      -0.0732003000
_diffrn_orient_matrix_UB_21      0.0752442000
_diffrn_orient_matrix_UB_22      0.1107841000
_diffrn_orient_matrix_UB_23      -0.0032915000
_diffrn_orient_matrix_UB_31      0.0907406000
_diffrn_orient_matrix_UB_32      -0.0689879000
_diffrn_orient_matrix_UB_33      0.0571445000
_diffrn_oxdiff_digest_frames     
;
0117e501bacb87f9f61c5b44a853c0efee000313f73
;
_diffrn_oxdiff_digest_hkl        
;
01775a76ec0bb7fe36e7cc21dadc1822ee129a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4556
_reflns_number_total             4746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.058
_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)+(0.0415P)²+2.6765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C16(H16)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
1.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 0.34712(2) 0.56087(2) 0.74514(2) 0.01891(8) Uani 1 1 d . . . . .
Cl1 Cl 0.43400(4) 0.72823(5) 0.68720(3) 0.02640(13) Uani 1 1 d . . . . .
O1 O 0.40379(14) 0.45036(15) 0.66413(10) 0.0236(3) Uani 1 1 d . . . . .
O2 O 0.21610(13) 0.59510(16) 0.65365(10) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.3725(2) 0.4441(2) 0.58750(14) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.43905(18) 0.3716(2) 0.54597(14) 0.0223(4) Uani 1 1 d . . . . .
H2 H 0.499394 0.329742 0.576484 0.027 Uiso 1 1 calc R U . . .
C3 C 0.41820(18) 0.3613(2) 0.46482(13) 0.0208(4) Uani 1 1 d . . . . .
H3 H 0.466262 0.316522 0.439390 0.025 Uiso 1 1 calc R U . . .
C3A C 0.32491(18) 0.4168(2) 0.41645(13) 0.0196(4) Uani 1 1 d . . . . .
C4 C 0.30238(18) 0.4051(2) 0.33250(13) 0.0209(4) Uani 1 1 d . . . . .
H4 H 0.351669 0.362318 0.307179 0.025 Uiso 1 1 calc R U . . .
C5 C 0.20951(19) 0.4546(2) 0.28464(14) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.13835(18) 0.5174(2) 0.32322(14) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.074612 0.551247 0.291826 0.025 Uiso 1 1 calc R U . . .
C6A C 0.15885(18) 0.5317(2) 0.40736(14) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.08488(19) 0.5945(2) 0.44698(14) 0.0226(4) Uani 1 1 d . . . . .
H7 H 0.019429 0.624518 0.415873 0.027 Uiso 1 1 calc R U . . .
C8 C 0.10644(19) 0.6117(2) 0.52779(14) 0.0236(5) Uani 1 1 d . . . . .
H8 H 0.055303 0.653497 0.551825 0.028 Uiso 1 1 calc R U . . .
C9 C 0.20386(19) 0.5692(2) 0.57846(14) 0.0213(5) Uani 1 1 d . . . . .
C9A C 0.27772(18) 0.5003(2) 0.54154(14) 0.0203(4) Uani 1 1 d . . . . .
C9B C 0.25356(17) 0.4827(2) 0.45588(13) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.2427(2) 0.5827(2) 0.83223(14) 0.0235(5) Uani 1 1 d . . . . .
C11 C 0.3311(2) 0.6635(2) 0.85271(14) 0.0256(5) Uani 1 1 d . . . . .
H11 H 0.320124 0.749505 0.860926 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4374(2) 0.6158(2) 0.86106(13) 0.0243(5) Uani 1 1 d . . . . .
H12 H 0.496112 0.671514 0.873479 0.029 Uiso 1 1 calc R U . . .
C13 C 0.45753(19) 0.4882(2) 0.85139(13) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.36686(19) 0.4079(2) 0.83133(13) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.377671 0.321615 0.824292 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2621(2) 0.4539(2) 0.82178(14) 0.0231(5) Uani 1 1 d . . . . .
H15 H 0.203381 0.398379 0.808182 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5714(2) 0.4410(2) 0.86327(15) 0.0263(5) Uani 1 1 d . . . . .
H16 H 0.617207 0.510807 0.850951 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5858(2) 0.3317(3) 0.80923(16) 0.0329(6) Uani 1 1 d . . . . .
H17A H 0.548177 0.258894 0.824434 0.049 Uiso 1 1 calc R U . . .
H17B H 0.662038 0.312657 0.815606 0.049 Uiso 1 1 calc R U . . .
H17C H 0.556296 0.353240 0.752907 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6088(2) 0.4068(3) 0.95200(16) 0.0333(6) Uani 1 1 d . . . . .
H18A H 0.610523 0.481601 0.985212 0.050 Uiso 1 1 calc R U . . .
H18B H 0.680626 0.370572 0.960274 0.050 Uiso 1 1 calc R U . . .
H18C H 0.559336 0.346168 0.967447 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1296(2) 0.6301(3) 0.81687(15) 0.0302(5) Uani 1 1 d . . . . .
H19A H 0.130009 0.721100 0.814734 0.045 Uiso 1 1 calc R U . . .
H19B H 0.094974 0.602804 0.860456 0.045 Uiso 1 1 calc R U . . .
H19C H 0.090228 0.597185 0.765421 0.045 Uiso 1 1 calc R U . . .
C20 C 0.18660(18) 0.4387(2) 0.19591(14) 0.0205(5) Uani 1 1 d . . . . .
C21 C 0.13818(19) 0.5339(2) 0.14475(14) 0.0229(4) Uani 1 1 d . . . . .
H21 H 0.117941 0.608837 0.167278 0.027 Uiso 1 1 calc R U . . .
C22 C 0.11946(19) 0.5202(2) 0.06174(14) 0.0259(5) Uani 1 1 d . . . . .
H22 H 0.087388 0.586047 0.027975 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1472(2) 0.4108(2) 0.02753(14) 0.0263(5) Uani 1 1 d . . . . .
H23 H 0.134236 0.401562 -0.029381 0.032 Uiso 1 1 calc R U . . .
C24 C 0.19413(19) 0.3153(2) 0.07734(14) 0.0249(5) Uani 1 1 d . . . . .
H24 H 0.212727 0.239959 0.054338 0.030 Uiso 1 1 calc R U . . .
C25 C 0.21417(18) 0.3287(2) 0.16066(14) 0.0225(4) Uani 1 1 d . . . . .
H25 H 0.246885 0.262750 0.194044 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4250(6) . ?
Ru1 O1 2.0556(16) . ?
Ru1 O2 2.0704(16) . ?
Ru1 C10 2.194(2) . ?
Ru1 C11 2.176(2) . ?
Ru1 C12 2.149(2) . ?
Ru1 C13 2.193(2) . ?
Ru1 C14 2.180(2) . ?
Ru1 C15 2.183(2) . ?
O1 C1 1.280(3) . ?
O2 C9 1.282(3) . ?
C1 C2 1.438(3) . ?
C1 C9A 1.434(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(3) . ?
C3 H3 0.9500 . ?
C3 C3A 1.432(3) . ?
C3A C4 1.399(3) . ?
C3A C9B 1.424(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(3) . ?
C5 C6 1.397(3) . ?
C5 C20 1.482(3) . ?
C6 H6 0.9500 . ?
C6 C6A 1.405(3) . ?
C6A C7 1.435(3) . ?
C6A C9B 1.419(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.436(3) . ?
C9 C9A 1.439(3) . ?
C9A C9B 1.434(3) . ?
C10 C11 1.412(3) . ?
C10 C15 1.425(3) . ?
C10 C19 1.504(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.432(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.412(3) . ?
C13 C14 1.429(3) . ?
C13 C16 1.515(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(3) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.524(3) . ?
C16 C18 1.527(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.402(3) . ?
C20 C25 1.402(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 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
O1 Ru1 Cl1 84.65(5) . . ?
O1 Ru1 O2 86.76(7) . . ?
O1 Ru1 C10 148.86(8) . . ?
O1 Ru1 C11 163.46(8) . . ?
O1 Ru1 C12 124.96(8) . . ?
O1 Ru1 C13 95.00(8) . . ?
O1 Ru1 C14 90.14(8) . . ?
O1 Ru1 C15 112.20(8) . . ?
O2 Ru1 Cl1 86.08(5) . . ?
O2 Ru1 C10 88.58(8) . . ?
O2 Ru1 C11 109.74(8) . . ?
O2 Ru1 C12 146.91(8) . . ?
O2 Ru1 C13 164.88(8) . . ?
O2 Ru1 C14 126.99(8) . . ?
O2 Ru1 C15 96.60(8) . . ?
C10 Ru1 Cl1 125.72(7) . . ?
C11 Ru1 Cl1 95.21(7) . . ?
C11 Ru1 C10 37.70(9) . . ?
C11 Ru1 C13 69.36(9) . . ?
C11 Ru1 C14 80.78(9) . . ?
C11 Ru1 C15 68.06(9) . . ?
C12 Ru1 Cl1 87.78(7) . . ?
C12 Ru1 C10 69.05(9) . . ?
C12 Ru1 C11 38.65(9) . . ?
C12 Ru1 C13 37.93(9) . . ?
C12 Ru1 C14 68.13(9) . . ?
C12 Ru1 C15 80.82(9) . . ?
C13 Ru1 Cl1 109.03(6) . . ?
C13 Ru1 C10 82.15(9) . . ?
C14 Ru1 Cl1 146.24(7) . . ?
C14 Ru1 C10 68.50(9) . . ?
C14 Ru1 C13 38.15(9) . . ?
C14 Ru1 C15 37.57(9) . . ?
C15 Ru1 Cl1 163.02(7) . . ?
C15 Ru1 C10 38.00(9) . . ?
C15 Ru1 C13 68.81(9) . . ?
C1 O1 Ru1 128.91(15) . . ?
C9 O2 Ru1 128.48(15) . . ?
O1 C1 C2 115.5(2) . . ?
O1 C1 C9A 125.7(2) . . ?
C9A C1 C2 118.7(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C3A 121.2(2) . . ?
C3A C3 H3 119.4 . . ?
C4 C3A C3 121.3(2) . . ?
C4 C3A C9B 120.2(2) . . ?
C9B C3A C3 118.5(2) . . ?
C3A C4 H4 119.0 . . ?
C3A C4 C5 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C20 120.9(2) . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 C20 121.2(2) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C6A 121.5(2) . . ?
C6A C6 H6 119.2 . . ?
C6 C6A C7 121.5(2) . . ?
C6 C6A C9B 120.6(2) . . ?
C9B C6A C7 118.0(2) . . ?
C6A C7 H7 119.3 . . ?
C8 C7 C6A 121.3(2) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.3(2) . . ?
C9 C8 H8 118.8 . . ?
O2 C9 C8 116.2(2) . . ?
O2 C9 C9A 125.8(2) . . ?
C8 C9 C9A 118.0(2) . . ?
C1 C9A C9 122.5(2) . . ?
C1 C9A C9B 118.6(2) . . ?
C9B C9A C9 118.9(2) . . ?
C3A C9B C9A 120.9(2) . . ?
C6A C9B C3A 117.7(2) . . ?
C6A C9B C9A 121.4(2) . . ?
C11 C10 Ru1 70.48(13) . . ?
C11 C10 C15 118.6(2) . . ?
C11 C10 C19 121.7(2) . . ?
C15 C10 Ru1 70.58(13) . . ?
C15 C10 C19 119.5(2) . . ?
C19 C10 Ru1 127.87(17) . . ?
Ru1 C11 H11 131.2 . . ?
C10 C11 Ru1 71.82(13) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 Ru1 69.64(13) . . ?
C12 C11 H11 120.1 . . ?
Ru1 C12 H12 129.0 . . ?
C11 C12 Ru1 71.71(13) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 Ru1 72.74(13) . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 Ru1 69.33(13) . . ?
C12 C13 C14 117.2(2) . . ?
C12 C13 C16 120.2(2) . . ?
C14 C13 Ru1 70.43(13) . . ?
C14 C13 C16 122.6(2) . . ?
C16 C13 Ru1 131.96(16) . . ?
Ru1 C14 H14 130.8 . . ?
C13 C14 Ru1 71.41(13) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 Ru1 71.30(13) . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
Ru1 C15 H15 130.6 . . ?
C10 C15 Ru1 71.42(13) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 Ru1 71.12(13) . . ?
C14 C15 C10 120.9(2) . . ?
C14 C15 H15 119.5 . . ?
C13 C16 H16 107.9 . . ?
C13 C16 C17 114.1(2) . . ?
C13 C16 C18 108.2(2) . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 110.7(2) . . ?
C18 C16 H16 107.9 . . ?
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 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 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C5 120.9(2) . . ?
C25 C20 C5 121.0(2) . . ?
C25 C20 C21 118.1(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.7(2) . . ?
C24 C25 H25 119.7 . . ?

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 C2 170.65(15) . . . . ?
Ru1 O1 C1 C9A -10.6(3) . . . . ?
Ru1 O2 C9 C8 -175.95(15) . . . . ?
Ru1 O2 C9 C9A 5.2(3) . . . . ?
Ru1 C10 C11 C12 -52.32(19) . . . . ?
Ru1 C10 C15 C14 53.2(2) . . . . ?
Ru1 C11 C12 C13 -54.95(19) . . . . ?
Ru1 C12 C13 C14 -53.40(18) . . . . ?
Ru1 C12 C13 C16 127.4(2) . . . . ?
Ru1 C13 C14 C15 -52.98(19) . . . . ?
Ru1 C13 C16 C17 -58.4(3) . . . . ?
Ru1 C13 C16 C18 177.90(19) . . . . ?
Ru1 C14 C15 C10 -53.3(2) . . . . ?
O1 C1 C2 C3 -177.1(2) . . . . ?
O1 C1 C9A C9 -1.8(4) . . . . ?
O1 C1 C9A C9B -179.2(2) . . . . ?
O2 C9 C9A C1 4.6(4) . . . . ?
O2 C9 C9A C9B -178.0(2) . . . . ?
C1 C2 C3 C3A -3.6(4) . . . . ?
C1 C9A C9B C3A -3.5(3) . . . . ?
C1 C9A C9B C6A 177.5(2) . . . . ?
C2 C1 C9A C9 176.9(2) . . . . ?
C2 C1 C9A C9B -0.5(3) . . . . ?
C2 C3 C3A C4 -179.2(2) . . . . ?
C2 C3 C3A C9B -0.5(3) . . . . ?
C3 C3A C4 C5 177.5(2) . . . . ?
C3 C3A C9B C6A -176.9(2) . . . . ?
C3 C3A C9B C9A 4.0(3) . . . . ?
C3A C4 C5 C6 0.1(3) . . . . ?
C3A C4 C5 C20 -178.7(2) . . . . ?
C4 C3A C9B C6A 1.9(3) . . . . ?
C4 C3A C9B C9A -177.2(2) . . . . ?
C4 C5 C6 C6A 0.4(3) . . . . ?
C4 C5 C20 C21 -143.0(2) . . . . ?
C4 C5 C20 C25 36.0(3) . . . . ?
C5 C6 C6A C7 -179.0(2) . . . . ?
C5 C6 C6A C9B 0.3(3) . . . . ?
C5 C20 C21 C22 178.2(2) . . . . ?
C5 C20 C25 C24 -178.9(2) . . . . ?
C6 C5 C20 C21 38.2(3) . . . . ?
C6 C5 C20 C25 -142.8(2) . . . . ?
C6 C6A C7 C8 -177.8(2) . . . . ?
C6 C6A C9B C3A -1.4(3) . . . . ?
C6 C6A C9B C9A 177.7(2) . . . . ?
C6A C7 C8 C9 0.2(4) . . . . ?
C7 C6A C9B C3A 177.9(2) . . . . ?
C7 C6A C9B C9A -3.0(3) . . . . ?
C7 C8 C9 O2 177.7(2) . . . . ?
C7 C8 C9 C9A -3.3(3) . . . . ?
C8 C9 C9A C1 -174.3(2) . . . . ?
C8 C9 C9A C9B 3.1(3) . . . . ?
C9 C9A C9B C3A 179.1(2) . . . . ?
C9 C9A C9B C6A 0.0(3) . . . . ?
C9A C1 C2 C3 4.0(3) . . . . ?
C9B C3A C4 C5 -1.3(3) . . . . ?
C9B C6A C7 C8 2.9(3) . . . . ?
C10 C11 C12 Ru1 53.3(2) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C11 C10 C15 Ru1 -53.42(19) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
C11 C12 C13 Ru1 54.5(2) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C11 C12 C13 C16 -178.1(2) . . . . ?
C12 C13 C14 Ru1 52.86(18) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C12 C13 C16 C17 -146.9(2) . . . . ?
C12 C13 C16 C18 89.4(3) . . . . ?
C13 C14 C15 Ru1 53.03(19) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C14 C13 C16 C17 33.9(3) . . . . ?
C14 C13 C16 C18 -89.8(3) . . . . ?
C15 C10 C11 Ru1 53.47(19) . . . . ?
C15 C10 C11 C12 1.1(3) . . . . ?
C16 C13 C14 Ru1 -127.9(2) . . . . ?
C16 C13 C14 C15 179.1(2) . . . . ?
C19 C10 C11 Ru1 -123.1(2) . . . . ?
C19 C10 C11 C12 -175.5(2) . . . . ?
C19 C10 C15 Ru1 123.3(2) . . . . ?
C19 C10 C15 C14 176.5(2) . . . . ?
C20 C5 C6 C6A 179.2(2) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C20 C25 C24 0.2(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C25 C20 C21 C22 -0.8(4) . . . . ?


_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_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 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.678
