# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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_rm_gd_241_0m
_database_code_depnum_ccdc_archive 'CCDC 2291131'
loop_
_audit_author_name
_audit_author_address
'Ramaswamy Murugavel'
;Indian Institute of Technology, Bombay, Mumbai
India
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_rm_gd_241_0m        
;
PROBLEM: Short Inter D...A Contact  O2       ..O3       .       2.45 Ang.
RESPONSE: The short inter D?.A distance is due to the disordered nature of the solvent molecule.
;
_vrf_PLAT230_rm_gd_241_0m        
;
PROBLEM: Hirshfeld Test Diff for    C22      --C24      .       14.7 s.u.
RESPONSE: The application of ISOR restraints led to the imposition of constraints on atoms within the disordered group. Despite this, a few atoms retained their non-ideal shapes. However, this occurrence does not necessarily indicate incorrect assignments of atom types
;
_vrf_PLAT315_rm_gd_241_0m        
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C30 Check
RESPONSE: Methanol solvent is present in the voids as a result higher thermal parameter. Therefore, difficult to fix hydrogen atom.
;
_vrf_PLAT315_rm_gd_241_0m_2      
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C31 Check
RESPONSE: Ethanol solvent is present in the voids as a result higher thermal parameter. Therefore, difficult to fix hydrogen atom.
;
# Added during the CSD deposition process: Monday 28 August 2023 08:07 AM
# end Validation Reply Form

_audit_creation_date             2023-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H70 Cl2 N2 O2 Ru2, 2(C2 O), 0.5(C2 O2)'
_chemical_formula_sum            'C63 H70 Cl2 N2 O5 Ru2'
_chemical_formula_weight         1208.25
_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                   10.8293(13)
_cell_length_b                   11.2973(14)
_cell_length_c                   12.2048(14)
_cell_angle_alpha                82.474(4)
_cell_angle_beta                 89.037(4)
_cell_angle_gamma                78.850(4)
_cell_volume                     1452.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.9085.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.192
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            51543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.140
_diffrn_reflns_theta_max         25.140
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4631
_reflns_number_total             5178
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.119
_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)+(0.0703P)²+6.3295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1523
_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. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3. Others
 Fixed Sof: O3(0.5)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22), C27(H27)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C19(H19), C20(H20), C25(H25)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_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 0.61022(4) 0.81756(4) 0.66028(3) 0.02570(16) Uani 1 1 d . . . . .
Cl1 Cl 0.45556(13) 0.95298(12) 0.75680(11) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.4538(3) 0.7715(3) 0.5980(3) 0.0290(8) Uani 1 1 d . . . . .
N1 N 0.5960(4) 0.6866(4) 0.7980(3) 0.0247(8) Uani 1 1 d . . . . .
C1 C 0.7088(4) 0.6298(4) 0.8622(4) 0.0256(10) Uani 1 1 d . . . . .
C2 C 0.7514(5) 0.6903(5) 0.9428(4) 0.0322(11) Uani 1 1 d . . . . .
C3 C 0.8660(5) 0.6351(5) 0.9966(4) 0.0346(12) Uani 1 1 d . . . . .
H3 H 0.895593 0.674153 1.052403 0.041 Uiso 1 1 calc R U . . .
C4 C 0.9376(4) 0.5263(4) 0.9718(4) 0.0244(10) Uani 1 1 d . . . . .
C5 C 0.8898(5) 0.4688(5) 0.8951(4) 0.0301(11) Uani 1 1 d . . . . .
H5 H 0.935262 0.391977 0.880026 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7757(5) 0.5188(5) 0.8374(4) 0.0302(11) Uani 1 1 d . . . . .
C7 C 0.7277(6) 0.4503(6) 0.7542(6) 0.0523(18) Uani 1 1 d . . . . .
H7 H 0.671042 0.511047 0.701156 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8320(7) 0.3830(7) 0.6878(7) 0.066(2) Uani 1 1 d . . . . .
H8A H 0.885564 0.318764 0.737060 0.098 Uiso 1 1 calc R U . . .
H8B H 0.882682 0.440191 0.652525 0.098 Uiso 1 1 calc R U . . .
H8C H 0.794859 0.346675 0.630834 0.098 Uiso 1 1 calc R U . . .
C9 C 0.6506(8) 0.3614(7) 0.8100(9) 0.084(3) Uani 1 1 d . . . . .
H9A H 0.703819 0.300804 0.862797 0.126 Uiso 1 1 calc R U . . .
H9B H 0.617778 0.320375 0.754130 0.126 Uiso 1 1 calc R U . . .
H9C H 0.580231 0.405476 0.849198 0.126 Uiso 1 1 calc R U . . .
C10 C 0.4945(5) 0.6469(5) 0.8261(4) 0.0308(11) Uani 1 1 d . . . . .
H10 H 0.496957 0.596936 0.895330 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3775(5) 0.6695(5) 0.7650(4) 0.0308(11) Uani 1 1 d . . . . .
C12 C 0.2764(5) 0.6218(6) 0.8153(5) 0.0442(14) Uani 1 1 d . . . . .
H12 H 0.285484 0.582733 0.889320 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1644(6) 0.6305(7) 0.7595(6) 0.0548(18) Uani 1 1 d . . . . .
H13 H 0.096032 0.600212 0.795154 0.066 Uiso 1 1 calc R U . . .
C14 C 0.1538(6) 0.6854(7) 0.6486(5) 0.0509(16) Uani 1 1 d . . . . .
H14 H 0.077578 0.691422 0.609012 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2517(5) 0.7301(6) 0.5970(5) 0.0383(13) Uani 1 1 d . . . . .
H15 H 0.242488 0.764561 0.521604 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3660(4) 0.7266(5) 0.6526(4) 0.0272(10) Uani 1 1 d . . . . .
C17 C 0.8050(5) 0.8330(5) 0.6893(5) 0.0365(12) Uani 1 1 d . . . . .
H17 H 0.852789 0.818303 0.756007 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7358(5) 0.9500(5) 0.6538(5) 0.0413(13) Uani 1 1 d . . . . .
C19 C 0.6677(5) 0.9691(6) 0.5521(5) 0.0435(14) Uani 1 1 d . . . . .
H19 H 0.623011 1.048312 0.525512 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6656(5) 0.8739(6) 0.4910(5) 0.0402(14) Uani 1 1 d . . . . .
H20 H 0.617445 0.889149 0.424554 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7333(5) 0.7546(6) 0.5254(5) 0.0378(13) Uani 1 1 d . . . . .
C22 C 0.7378(6) 0.6519(7) 0.4565(6) 0.0533(16) Uani 1 1 d . . . . .
H22 H 0.768077 0.573745 0.505372 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6165(8) 0.6436(10) 0.4056(8) 0.088(3) Uani 1 1 d . . . . .
H23A H 0.554698 0.632738 0.463855 0.132 Uiso 1 1 calc R U . . .
H23B H 0.629351 0.574016 0.363655 0.132 Uiso 1 1 calc R U . . .
H23C H 0.585401 0.718519 0.355901 0.132 Uiso 1 1 calc R U . . .
C24 C 0.8370(14) 0.6661(13) 0.3688(12) 0.135(5) Uani 1 1 d . U . . .
H24A H 0.843329 0.601048 0.322002 0.202 Uiso 1 1 calc R U . . .
H24B H 0.918466 0.661221 0.404585 0.202 Uiso 1 1 calc R U . . .
H24C H 0.813098 0.745242 0.323237 0.202 Uiso 1 1 calc R U . . .
C25 C 0.8037(5) 0.7366(5) 0.6256(4) 0.0330(12) Uani 1 1 d . . . . .
H25 H 0.851098 0.658000 0.650540 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7308(8) 1.0532(6) 0.7208(7) 0.066(2) Uani 1 1 d . . . . .
H26A H 0.756073 1.020689 0.797212 0.099 Uiso 1 1 calc R U . . .
H26B H 0.644879 1.100769 0.719464 0.099 Uiso 1 1 calc R U . . .
H26C H 0.788352 1.105584 0.689261 0.099 Uiso 1 1 calc R U . . .
C27 C 0.6766(6) 0.8103(6) 0.9732(5) 0.0493(16) Uani 1 1 d . . . . .
H27 H 0.635628 0.857136 0.903726 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5717(7) 0.7875(9) 1.0528(6) 0.074(2) Uani 1 1 d . . . . .
H28A H 0.608115 0.737277 1.120473 0.110 Uiso 1 1 calc R U . . .
H28B H 0.515034 0.745085 1.018197 0.110 Uiso 1 1 calc R U . . .
H28C H 0.524439 0.865388 1.071152 0.110 Uiso 1 1 calc R U . . .
C29 C 0.7559(7) 0.8902(7) 1.0193(7) 0.067(2) Uani 1 1 d . . . . .
H29A H 0.703816 0.970229 1.025521 0.101 Uiso 1 1 calc R U . . .
H29B H 0.826277 0.899909 0.969531 0.101 Uiso 1 1 calc R U . . .
H29C H 0.788708 0.851995 1.092450 0.101 Uiso 1 1 calc R U . . .
O2 O 0.8550(18) 0.9852(17) 0.2677(16) 0.251(7) Uiso 1 1 d . . . . .
C31 C 0.932(3) 1.036(3) 0.173(3) 0.297(15) Uiso 1 1 d . . . . .
C32 C 0.873(5) 1.136(5) 0.045(4) 0.41(2) Uiso 1 1 d . . . . .
C30 C 0.000000 1.000000 0.500000 0.151(8) Uiso 1 2 d S . P . .
O3 O 0.000(2) 0.9115(19) 0.4249(18) 0.147(7) Uiso 0.5 1 d . . 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 Cl1 2.4389(14) . ?
Ru1 O1 2.051(3) . ?
Ru1 N1 2.114(4) . ?
Ru1 C17 2.189(5) . ?
Ru1 C18 2.201(5) . ?
Ru1 C19 2.203(5) . ?
Ru1 C20 2.189(5) . ?
Ru1 C21 2.204(5) . ?
Ru1 C25 2.176(5) . ?
O1 C16 1.296(6) . ?
N1 C1 1.453(6) . ?
N1 C10 1.291(6) . ?
C1 C2 1.400(7) . ?
C1 C6 1.389(7) . ?
C2 C3 1.407(7) . ?
C2 C27 1.526(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 C4 1.505(9) 2_767 ?
C4 C5 1.368(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(7) . ?
C6 C7 1.510(8) . ?
C7 H7 1.0000 . ?
C7 C8 1.520(10) . ?
C7 C9 1.516(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.443(7) . ?
C11 C12 1.409(8) . ?
C11 C16 1.434(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.410(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.413(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(8) . ?
C17 C25 1.421(8) . ?
C18 C19 1.425(9) . ?
C18 C26 1.501(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.418(8) . ?
C21 C22 1.513(9) . ?
C21 C25 1.423(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.487(10) . ?
C22 C24 1.519(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.520(11) . ?
C27 C29 1.523(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O2 C31 1.53(4) . ?
C31 C32 1.84(5) . ?
C30 O3 1.44(2) 2_576 ?
C30 O3 1.44(2) . ?

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 83.47(11) . . ?
O1 Ru1 N1 86.84(14) . . ?
O1 Ru1 C17 162.55(19) . . ?
O1 Ru1 C18 147.51(19) . . ?
O1 Ru1 C19 110.96(19) . . ?
O1 Ru1 C20 88.93(18) . . ?
O1 Ru1 C21 94.12(18) . . ?
O1 Ru1 C25 124.96(18) . . ?
N1 Ru1 Cl1 84.81(11) . . ?
N1 Ru1 C17 97.03(18) . . ?
N1 Ru1 C18 124.0(2) . . ?
N1 Ru1 C19 161.8(2) . . ?
N1 Ru1 C20 153.3(2) . . ?
N1 Ru1 C21 116.46(19) . . ?
N1 Ru1 C25 93.88(17) . . ?
C17 Ru1 Cl1 113.77(17) . . ?
C17 Ru1 C18 37.3(2) . . ?
C17 Ru1 C19 67.2(2) . . ?
C17 Ru1 C20 80.0(2) . . ?
C17 Ru1 C21 68.9(2) . . ?
C18 Ru1 Cl1 89.14(17) . . ?
C18 Ru1 C19 37.8(2) . . ?
C18 Ru1 C21 81.4(2) . . ?
C19 Ru1 Cl1 93.21(17) . . ?
C19 Ru1 C21 67.6(2) . . ?
C20 Ru1 Cl1 120.86(16) . . ?
C20 Ru1 C18 67.9(2) . . ?
C20 Ru1 C19 36.9(2) . . ?
C20 Ru1 C21 37.6(2) . . ?
C21 Ru1 Cl1 158.51(16) . . ?
C25 Ru1 Cl1 151.49(16) . . ?
C25 Ru1 C17 38.0(2) . . ?
C25 Ru1 C18 68.0(2) . . ?
C25 Ru1 C19 79.3(2) . . ?
C25 Ru1 C20 67.3(2) . . ?
C25 Ru1 C21 37.9(2) . . ?
C16 O1 Ru1 127.7(3) . . ?
C1 N1 Ru1 119.0(3) . . ?
C10 N1 Ru1 124.3(3) . . ?
C10 N1 C1 116.5(4) . . ?
C2 C1 N1 119.9(4) . . ?
C6 C1 N1 118.6(4) . . ?
C6 C1 C2 121.4(4) . . ?
C1 C2 C3 117.4(5) . . ?
C1 C2 C27 121.9(4) . . ?
C3 C2 C27 120.7(5) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(5) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C4 121.0(6) . 2_767 ?
C5 C4 C3 117.4(4) . . ?
C5 C4 C4 121.7(6) . 2_767 ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.8(5) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 118.0(5) . . ?
C1 C6 C7 121.8(4) . . ?
C5 C6 C7 120.2(5) . . ?
C6 C7 H7 107.7 . . ?
C6 C7 C8 113.2(5) . . ?
C6 C7 C9 111.0(7) . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C9 C7 C8 109.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10 116.1 . . ?
N1 C10 C11 127.7(5) . . ?
C11 C10 H10 116.1 . . ?
C12 C11 C10 117.6(5) . . ?
C12 C11 C16 119.8(5) . . ?
C16 C11 C10 122.2(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.5(5) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(5) . . ?
C16 C15 H15 119.0 . . ?
O1 C16 C11 124.8(4) . . ?
O1 C16 C15 118.1(4) . . ?
C15 C16 C11 117.0(5) . . ?
Ru1 C17 H17 130.2 . . ?
C18 C17 Ru1 71.8(3) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C25 120.1(5) . . ?
C25 C17 Ru1 70.5(3) . . ?
C25 C17 H17 120.0 . . ?
C17 C18 Ru1 70.8(3) . . ?
C17 C18 C19 118.3(6) . . ?
C17 C18 C26 121.8(6) . . ?
C19 C18 Ru1 71.2(3) . . ?
C19 C18 C26 119.9(6) . . ?
C26 C18 Ru1 128.7(5) . . ?
Ru1 C19 H19 131.5 . . ?
C18 C19 Ru1 71.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 Ru1 71.0(3) . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
Ru1 C20 H20 129.6 . . ?
C19 C20 Ru1 72.1(3) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(5) . . ?
C21 C20 Ru1 71.8(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 Ru1 70.6(3) . . ?
C20 C21 C22 122.2(5) . . ?
C20 C21 C25 116.9(5) . . ?
C22 C21 Ru1 133.1(4) . . ?
C25 C21 Ru1 70.0(3) . . ?
C25 C21 C22 120.8(5) . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C24 106.6(8) . . ?
C23 C22 C21 115.9(6) . . ?
C23 C22 H22 107.7 . . ?
C23 C22 C24 111.0(8) . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Ru1 C25 H25 130.0 . . ?
C17 C25 Ru1 71.5(3) . . ?
C17 C25 C21 121.8(5) . . ?
C17 C25 H25 119.1 . . ?
C21 C25 Ru1 72.1(3) . . ?
C21 C25 H25 119.1 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 H27 107.1 . . ?
C28 C27 C2 110.5(6) . . ?
C28 C27 H27 107.1 . . ?
C28 C27 C29 110.3(6) . . ?
C29 C27 C2 114.5(5) . . ?
C29 C27 H27 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C31 C32 128(3) . . ?
O3 C30 O3 180.0 2_576 . ?

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 C16 C11 -17.9(7) . . . . ?
Ru1 O1 C16 C15 164.2(4) . . . . ?
Ru1 N1 C1 C2 81.7(5) . . . . ?
Ru1 N1 C1 C6 -94.8(5) . . . . ?
Ru1 N1 C10 C11 8.6(8) . . . . ?
Ru1 C17 C18 C19 -54.9(5) . . . . ?
Ru1 C17 C18 C26 124.3(6) . . . . ?
Ru1 C17 C25 C21 53.9(4) . . . . ?
Ru1 C18 C19 C20 -52.4(5) . . . . ?
Ru1 C19 C20 C21 -54.1(5) . . . . ?
Ru1 C20 C21 C22 129.4(5) . . . . ?
Ru1 C20 C21 C25 -54.2(4) . . . . ?
Ru1 C21 C22 C23 49.9(10) . . . . ?
Ru1 C21 C22 C24 174.1(7) . . . . ?
Ru1 C21 C25 C17 -53.7(4) . . . . ?
N1 C1 C2 C3 -175.4(5) . . . . ?
N1 C1 C2 C27 5.5(8) . . . . ?
N1 C1 C6 C5 175.6(4) . . . . ?
N1 C1 C6 C7 -6.2(8) . . . . ?
N1 C10 C11 C12 -176.5(6) . . . . ?
N1 C10 C11 C16 10.1(9) . . . . ?
C1 N1 C10 C11 -167.0(5) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C1 C2 C27 C28 80.9(7) . . . . ?
C1 C2 C27 C29 -153.9(6) . . . . ?
C1 C6 C7 C8 144.8(6) . . . . ?
C1 C6 C7 C9 -91.8(7) . . . . ?
C2 C1 C6 C5 -0.8(7) . . . . ?
C2 C1 C6 C7 177.3(5) . . . . ?
C2 C3 C4 C4 177.3(6) . . . 2_767 ?
C2 C3 C4 C5 -3.2(8) . . . . ?
C3 C2 C27 C28 -98.2(7) . . . . ?
C3 C2 C27 C29 27.1(9) . . . . ?
C3 C4 C5 C6 3.4(8) . . . . ?
C4 C4 C5 C6 -177.1(5) 2_767 . . . ?
C4 C5 C6 C1 -1.5(8) . . . . ?
C4 C5 C6 C7 -179.7(5) . . . . ?
C5 C6 C7 C8 -37.2(8) . . . . ?
C5 C6 C7 C9 86.3(7) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
C6 C1 C2 C27 -178.1(5) . . . . ?
C10 N1 C1 C2 -102.5(6) . . . . ?
C10 N1 C1 C6 81.1(6) . . . . ?
C10 C11 C12 C13 -174.8(6) . . . . ?
C10 C11 C16 O1 -5.6(8) . . . . ?
C10 C11 C16 C15 172.3(5) . . . . ?
C11 C12 C13 C14 1.9(11) . . . . ?
C12 C11 C16 O1 -178.8(5) . . . . ?
C12 C11 C16 C15 -0.9(8) . . . . ?
C12 C13 C14 C15 -0.5(12) . . . . ?
C13 C14 C15 C16 -1.7(11) . . . . ?
C14 C15 C16 O1 -179.6(6) . . . . ?
C14 C15 C16 C11 2.4(9) . . . . ?
C16 C11 C12 C13 -1.2(10) . . . . ?
C17 C18 C19 Ru1 54.7(5) . . . . ?
C17 C18 C19 C20 2.4(8) . . . . ?
C18 C17 C25 Ru1 -54.1(5) . . . . ?
C18 C17 C25 C21 -0.1(8) . . . . ?
C18 C19 C20 Ru1 52.4(5) . . . . ?
C18 C19 C20 C21 -1.7(8) . . . . ?
C19 C20 C21 Ru1 54.3(5) . . . . ?
C19 C20 C21 C22 -176.4(5) . . . . ?
C19 C20 C21 C25 0.1(8) . . . . ?
C20 C21 C22 C23 -43.0(9) . . . . ?
C20 C21 C22 C24 81.1(9) . . . . ?
C20 C21 C25 Ru1 54.5(4) . . . . ?
C20 C21 C25 C17 0.8(7) . . . . ?
C22 C21 C25 Ru1 -129.0(5) . . . . ?
C22 C21 C25 C17 177.3(5) . . . . ?
C25 C17 C18 Ru1 53.5(4) . . . . ?
C25 C17 C18 C19 -1.4(8) . . . . ?
C25 C17 C18 C26 177.7(6) . . . . ?
C25 C21 C22 C23 140.6(7) . . . . ?
C25 C21 C22 C24 -95.3(8) . . . . ?
C26 C18 C19 Ru1 -124.5(6) . . . . ?
C26 C18 C19 C20 -176.8(6) . . . . ?
C27 C2 C3 C4 -179.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rm_gd_312
_database_code_depnum_ccdc_archive 'CCDC 2291132'
loop_
_audit_author_name
_audit_author_address
'Ramaswamy Murugavel'
;Indian Institute of Technology, Bombay, Mumbai
India
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H36 Cl N O Ru'
_chemical_formula_sum            'C29 H36 Cl N O Ru'
_chemical_formula_weight         551.11
_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      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                   11.39840(10)
_cell_length_b                   12.30260(10)
_cell_length_c                   18.3366(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.3510(10)
_cell_angle_gamma                90
_cell_volume                     2537.17(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26802
_cell_measurement_temperature    104.5(7)
_cell_measurement_theta_max      25.0270
_cell_measurement_theta_min      2.2440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44264
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104.5(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -126.01 105.99   1.00    5.00   6.61  -9.84 -31.50    --   232
  2  ω   -100.81  15.19   1.00    5.00    --   -9.84 -59.25 -51.92  116
  3  ω   -100.81  15.19   1.00    5.00    --   -9.84 -59.25-123.92  116
  4  ω   -100.81  15.19   1.00    5.00    --   -9.84 -59.25 164.08  116
  5  ω    -60.89   0.11   1.00    5.00    --  -14.77  94.56 -34.84   61
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0343273000
_diffrn_orient_matrix_UB_12      0.0477498000
_diffrn_orient_matrix_UB_13      0.0015899000
_diffrn_orient_matrix_UB_21      -0.0495906000
_diffrn_orient_matrix_UB_22      -0.0258992000
_diffrn_orient_matrix_UB_23      -0.0214170000
_diffrn_orient_matrix_UB_31      -0.0184909000
_diffrn_orient_matrix_UB_32      -0.0192443000
_diffrn_orient_matrix_UB_33      0.0328024000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4281
_reflns_number_total             4454
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.033
_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)+(0.0261P)²+2.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0549
_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:
 C14(H14), C17(H17), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C21(H21), C7(H7), C24(H24), C2(H2), C3(H3), C12(H12),
 C5(H5), C10(H10), C4(H4), C11(H11)
2.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C27(H27a,H27b,H27c), C19(H19a,H19b,H19c), C16(H16a,H16b,
 H16c), C15(H15a,H15b,H15c), C28(H28a,H28b,H28c), C18(H18a,H18b,H18c)
;
_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 0.57654(2) 0.60768(2) 0.38558(2) 0.01254(6) Uani 1 1 d . . . . .
Cl1 Cl 0.67660(4) 0.69561(3) 0.49785(2) 0.01808(10) Uani 1 1 d . . . . .
O1 O 0.43046(11) 0.68813(10) 0.41130(7) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.61694(13) 0.74990(12) 0.33061(8) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.41761(16) 0.79225(15) 0.41707(10) 0.0181(4) Uani 1 1 d . . . . .
C22 C 0.58353(17) 0.44375(14) 0.43597(10) 0.0174(4) Uani 1 1 d . . . . .
H22 H 0.582120 0.420130 0.485143 0.021 Uiso 1 1 calc R U . . .
C25 C 0.58525(16) 0.50675(14) 0.28921(10) 0.0163(4) Uani 1 1 d . . . . .
H25 H 0.586727 0.527048 0.239381 0.020 Uiso 1 1 calc R U . . .
C20 C 0.47447(16) 0.48687(14) 0.31178(10) 0.0166(4) Uani 1 1 d . . . . .
C21 C 0.47679(17) 0.45460(14) 0.38686(10) 0.0172(4) Uani 1 1 d . . . . .
H21 H 0.403911 0.440163 0.403831 0.021 Uiso 1 1 calc R U . . .
C7 C 0.57515(16) 0.84507(15) 0.34262(10) 0.0182(4) Uani 1 1 d . . . . .
H7 H 0.606445 0.904336 0.318672 0.022 Uiso 1 1 calc R U . . .
C23 C 0.69461(16) 0.46770(14) 0.41319(10) 0.0171(4) Uani 1 1 d . . . . .
C24 C 0.69488(16) 0.49735(14) 0.33875(10) 0.0169(4) Uani 1 1 d . . . . .
H24 H 0.767934 0.510983 0.321777 0.020 Uiso 1 1 calc R U . . .
C6 C 0.48767(16) 0.87178(15) 0.38753(10) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.68922(16) 0.74219(14) 0.27232(10) 0.0165(4) Uani 1 1 d . . . . .
C9 C 0.81441(16) 0.73717(15) 0.29162(10) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.32336(17) 0.83088(16) 0.45233(10) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.273543 0.779918 0.471409 0.027 Uiso 1 1 calc R U . . .
C13 C 0.63268(16) 0.73394(14) 0.19885(10) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.49795(16) 0.74359(15) 0.17675(10) 0.0198(4) Uani 1 1 d . . . . .
H14 H 0.460269 0.720556 0.219859 0.024 Uiso 1 1 calc R U . . .
C17 C 0.87375(17) 0.75214(16) 0.37128(10) 0.0222(4) Uani 1 1 d . . . . .
H17 H 0.817651 0.725162 0.403856 0.027 Uiso 1 1 calc R U . . .
C29 C 0.80718(17) 0.46271(16) 0.46840(11) 0.0230(4) Uani 1 1 d . . . . .
H29A H 0.864024 0.516098 0.455237 0.034 Uiso 1 1 calc R U . . .
H29B H 0.841500 0.389689 0.468229 0.034 Uiso 1 1 calc R U . . .
H29C H 0.789503 0.479066 0.517785 0.034 Uiso 1 1 calc R U . . .
C3 C 0.30251(18) 0.94049(17) 0.45950(11) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.239670 0.963491 0.484145 0.031 Uiso 1 1 calc R U . . .
C26 C 0.35773(17) 0.49280(16) 0.25837(10) 0.0205(4) Uani 1 1 d . . . . .
H26 H 0.375023 0.521291 0.210150 0.025 Uiso 1 1 calc R U . . .
C27 C 0.30884(18) 0.37688(16) 0.24553(12) 0.0257(4) Uani 1 1 d . . . . .
H27A H 0.365915 0.332287 0.224173 0.039 Uiso 1 1 calc R U . . .
H27B H 0.233115 0.378986 0.211487 0.039 Uiso 1 1 calc R U . . .
H27C H 0.296297 0.345386 0.292749 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8974(2) 0.87317(18) 0.38850(12) 0.0317(5) Uani 1 1 d . . . . .
H19A H 0.956671 0.900335 0.359842 0.048 Uiso 1 1 calc R U . . .
H19B H 0.927181 0.882129 0.441366 0.048 Uiso 1 1 calc R U . . .
H19C H 0.823270 0.914213 0.375270 0.048 Uiso 1 1 calc R U . . .
C12 C 0.70374(17) 0.71717(15) 0.14453(10) 0.0201(4) Uani 1 1 d . . . . .
H12 H 0.667044 0.709997 0.094411 0.024 Uiso 1 1 calc R U . . .
C5 C 0.46170(17) 0.98355(15) 0.39524(10) 0.0217(4) Uani 1 1 d . . . . .
H5 H 0.508036 1.036120 0.374762 0.026 Uiso 1 1 calc R U . . .
C16 C 0.46187(18) 0.86223(17) 0.15811(11) 0.0260(4) Uani 1 1 d . . . . .
H16A H 0.483170 0.907457 0.202270 0.039 Uiso 1 1 calc R U . . .
H16B H 0.375857 0.866099 0.141286 0.039 Uiso 1 1 calc R U . . .
H16C H 0.503629 0.888659 0.118894 0.039 Uiso 1 1 calc R U . . .
C10 C 0.88037(17) 0.72120(15) 0.23496(11) 0.0219(4) Uani 1 1 d . . . . .
H10 H 0.964583 0.717351 0.246572 0.026 Uiso 1 1 calc R U . . .
C4 C 0.37231(18) 1.01836(16) 0.43111(11) 0.0257(4) Uani 1 1 d . . . . .
H4 H 0.357975 1.093753 0.436612 0.031 Uiso 1 1 calc R U . . .
C11 C 0.82605(18) 0.71077(15) 0.16199(11) 0.0217(4) Uani 1 1 d . . . . .
H11 H 0.872684 0.699294 0.124191 0.026 Uiso 1 1 calc R U . . .
C15 C 0.44768(19) 0.67226(18) 0.11055(11) 0.0270(4) Uani 1 1 d . . . . .
H15A H 0.469341 0.703335 0.065359 0.041 Uiso 1 1 calc R U . . .
H15B H 0.360883 0.669025 0.105996 0.041 Uiso 1 1 calc R U . . .
H15C H 0.480632 0.598764 0.117945 0.041 Uiso 1 1 calc R U . . .
C28 C 0.26516(18) 0.56721(17) 0.28417(12) 0.0277(5) Uani 1 1 d . . . . .
H28A H 0.246613 0.540740 0.331405 0.042 Uiso 1 1 calc R U . . .
H28B H 0.192670 0.567316 0.247189 0.042 Uiso 1 1 calc R U . . .
H28C H 0.296845 0.641273 0.290454 0.042 Uiso 1 1 calc R U . . .
C18 C 0.99019(19) 0.6889(2) 0.39077(12) 0.0330(5) Uani 1 1 d . . . . .
H18A H 0.977834 0.613498 0.374136 0.050 Uiso 1 1 calc R U . . .
H18B H 1.015992 0.690319 0.444418 0.050 Uiso 1 1 calc R U . . .
H18C H 1.051336 0.722519 0.366255 0.050 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 2.4385(4) . ?
Ru1 O1 2.0566(12) . ?
Ru1 N1 2.1071(15) . ?
Ru1 C22 2.2144(17) . ?
Ru1 C25 2.1751(17) . ?
Ru1 C20 2.2096(17) . ?
Ru1 C21 2.2020(18) . ?
Ru1 C23 2.1936(17) . ?
Ru1 C24 2.1853(18) . ?
O1 C1 1.296(2) . ?
N1 C7 1.296(2) . ?
N1 C8 1.455(2) . ?
C1 C6 1.424(3) . ?
C1 C2 1.423(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.397(3) . ?
C22 C23 1.427(3) . ?
C25 H25 0.9500 . ?
C25 C20 1.413(3) . ?
C25 C24 1.425(3) . ?
C20 C21 1.429(2) . ?
C20 C26 1.520(2) . ?
C21 H21 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.431(3) . ?
C23 C24 1.413(3) . ?
C23 C29 1.501(3) . ?
C24 H24 0.9500 . ?
C6 C5 1.418(3) . ?
C8 C9 1.415(3) . ?
C8 C13 1.399(3) . ?
C9 C17 1.518(3) . ?
C9 C10 1.392(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C13 C14 1.528(3) . ?
C13 C12 1.397(3) . ?
C14 H14 1.0000 . ?
C14 C16 1.540(3) . ?
C14 C15 1.532(3) . ?
C17 H17 1.0000 . ?
C17 C19 1.537(3) . ?
C17 C18 1.530(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.535(3) . ?
C26 C28 1.529(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.368(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 Cl1 82.99(4) . . ?
O1 Ru1 N1 87.60(5) . . ?
O1 Ru1 C22 108.55(6) . . ?
O1 Ru1 C25 127.34(6) . . ?
O1 Ru1 C20 95.67(6) . . ?
O1 Ru1 C21 88.30(6) . . ?
O1 Ru1 C23 144.50(6) . . ?
O1 Ru1 C24 164.46(6) . . ?
N1 Ru1 Cl1 85.81(4) . . ?
N1 Ru1 C22 163.74(6) . . ?
N1 Ru1 C25 92.47(6) . . ?
N1 Ru1 C20 113.57(6) . . ?
N1 Ru1 C21 150.30(6) . . ?
N1 Ru1 C23 126.07(6) . . ?
N1 Ru1 C24 97.52(6) . . ?
C22 Ru1 Cl1 94.10(5) . . ?
C25 Ru1 Cl1 149.57(5) . . ?
C25 Ru1 C22 79.38(7) . . ?
C25 Ru1 C20 37.58(7) . . ?
C25 Ru1 C21 67.19(7) . . ?
C25 Ru1 C23 68.41(7) . . ?
C25 Ru1 C24 38.15(7) . . ?
C20 Ru1 Cl1 160.55(5) . . ?
C20 Ru1 C22 67.83(6) . . ?
C21 Ru1 Cl1 122.81(5) . . ?
C21 Ru1 C22 36.89(7) . . ?
C21 Ru1 C20 37.80(6) . . ?
C23 Ru1 Cl1 88.18(5) . . ?
C23 Ru1 C22 37.78(7) . . ?
C23 Ru1 C20 81.69(7) . . ?
C23 Ru1 C21 67.95(7) . . ?
C24 Ru1 Cl1 111.93(5) . . ?
C24 Ru1 C22 67.40(7) . . ?
C24 Ru1 C20 68.82(7) . . ?
C24 Ru1 C21 79.96(7) . . ?
C24 Ru1 C23 37.66(7) . . ?
C1 O1 Ru1 126.94(12) . . ?
C7 N1 Ru1 123.63(13) . . ?
C7 N1 C8 116.83(15) . . ?
C8 N1 Ru1 119.42(11) . . ?
O1 C1 C6 124.77(17) . . ?
O1 C1 C2 118.11(17) . . ?
C2 C1 C6 117.05(17) . . ?
Ru1 C22 H22 132.0 . . ?
C21 C22 Ru1 71.07(10) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.84(16) . . ?
C23 C22 Ru1 70.32(10) . . ?
C23 C22 H22 119.6 . . ?
Ru1 C25 H25 129.9 . . ?
C20 C25 Ru1 72.54(10) . . ?
C20 C25 H25 118.9 . . ?
C20 C25 C24 122.16(16) . . ?
C24 C25 Ru1 71.31(10) . . ?
C24 C25 H25 118.9 . . ?
C25 C20 Ru1 69.89(10) . . ?
C25 C20 C21 116.92(16) . . ?
C25 C20 C26 122.24(16) . . ?
C21 C20 Ru1 70.81(10) . . ?
C21 C20 C26 120.75(16) . . ?
C26 C20 Ru1 132.91(13) . . ?
Ru1 C21 H21 130.1 . . ?
C22 C21 Ru1 72.04(10) . . ?
C22 C21 C20 121.69(17) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 Ru1 71.39(10) . . ?
C20 C21 H21 119.2 . . ?
N1 C7 H7 116.0 . . ?
N1 C7 C6 127.94(17) . . ?
C6 C7 H7 116.0 . . ?
C22 C23 Ru1 71.90(10) . . ?
C22 C23 C29 119.73(16) . . ?
C24 C23 Ru1 70.85(10) . . ?
C24 C23 C22 118.51(16) . . ?
C24 C23 C29 121.75(17) . . ?
C29 C23 Ru1 127.81(13) . . ?
Ru1 C24 H24 130.5 . . ?
C25 C24 Ru1 70.54(10) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 Ru1 71.49(10) . . ?
C23 C24 C25 119.82(17) . . ?
C23 C24 H24 120.1 . . ?
C1 C6 C7 123.18(17) . . ?
C5 C6 C1 119.28(17) . . ?
C5 C6 C7 117.14(17) . . ?
C9 C8 N1 119.20(16) . . ?
C13 C8 N1 119.00(16) . . ?
C13 C8 C9 121.71(17) . . ?
C8 C9 C17 120.60(17) . . ?
C10 C9 C8 117.69(17) . . ?
C10 C9 C17 121.68(17) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.64(19) . . ?
C3 C2 H2 119.2 . . ?
C8 C13 C14 122.38(16) . . ?
C12 C13 C8 117.86(17) . . ?
C12 C13 C14 119.76(16) . . ?
C13 C14 H14 108.1 . . ?
C13 C14 C16 110.69(15) . . ?
C13 C14 C15 113.34(16) . . ?
C16 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C15 C14 C16 108.37(16) . . ?
C9 C17 H17 107.8 . . ?
C9 C17 C19 110.56(16) . . ?
C9 C17 C18 113.41(17) . . ?
C19 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C18 C17 C19 109.16(17) . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.12(19) . . ?
C4 C3 H3 119.4 . . ?
C20 C26 H26 108.0 . . ?
C20 C26 C27 108.18(15) . . ?
C20 C26 C28 113.90(15) . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C28 C26 C27 110.61(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.56(18) . . ?
C11 C12 H12 119.2 . . ?
C6 C5 H5 118.8 . . ?
C4 C5 C6 122.35(19) . . ?
C4 C5 H5 118.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.53(18) . . ?
C11 C10 H10 119.2 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.53(18) . . ?
C5 C4 H4 120.7 . . ?
C12 C11 C10 119.62(18) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 C6 18.1(2) . . . . ?
Ru1 O1 C1 C2 -165.07(12) . . . . ?
Ru1 N1 C7 C6 -6.8(3) . . . . ?
Ru1 N1 C8 C9 -82.02(18) . . . . ?
Ru1 N1 C8 C13 94.51(17) . . . . ?
Ru1 C22 C21 C20 53.53(15) . . . . ?
Ru1 C22 C23 C24 -55.24(14) . . . . ?
Ru1 C22 C23 C29 123.78(16) . . . . ?
Ru1 C25 C20 C21 -54.65(14) . . . . ?
Ru1 C25 C20 C26 128.77(16) . . . . ?
Ru1 C25 C24 C23 53.80(15) . . . . ?
Ru1 C20 C21 C22 -53.82(15) . . . . ?
Ru1 C20 C26 C27 -158.66(15) . . . . ?
Ru1 C20 C26 C28 -35.2(3) . . . . ?
Ru1 C23 C24 C25 -53.35(15) . . . . ?
O1 C1 C6 C7 5.1(3) . . . . ?
O1 C1 C6 C5 177.64(17) . . . . ?
O1 C1 C2 C3 -178.86(17) . . . . ?
N1 C7 C6 C1 -10.9(3) . . . . ?
N1 C7 C6 C5 176.43(18) . . . . ?
N1 C8 C9 C17 -6.7(2) . . . . ?
N1 C8 C9 C10 175.03(16) . . . . ?
N1 C8 C13 C14 6.0(3) . . . . ?
N1 C8 C13 C12 -174.56(15) . . . . ?
C1 C6 C5 C4 0.9(3) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C22 C23 C24 Ru1 55.76(14) . . . . ?
C22 C23 C24 C25 2.4(2) . . . . ?
C25 C20 C21 Ru1 54.19(14) . . . . ?
C25 C20 C21 C22 0.4(3) . . . . ?
C25 C20 C26 C27 109.55(19) . . . . ?
C25 C20 C26 C28 -127.02(19) . . . . ?
C20 C25 C24 Ru1 -54.07(15) . . . . ?
C20 C25 C24 C23 -0.3(3) . . . . ?
C21 C22 C23 Ru1 52.06(15) . . . . ?
C21 C22 C23 C24 -3.2(3) . . . . ?
C21 C22 C23 C29 175.84(16) . . . . ?
C21 C20 C26 C27 -66.9(2) . . . . ?
C21 C20 C26 C28 56.5(2) . . . . ?
C7 N1 C8 C9 101.88(19) . . . . ?
C7 N1 C8 C13 -81.6(2) . . . . ?
C7 C6 C5 C4 173.91(17) . . . . ?
C23 C22 C21 Ru1 -51.73(15) . . . . ?
C23 C22 C21 C20 1.8(3) . . . . ?
C24 C25 C20 Ru1 53.52(15) . . . . ?
C24 C25 C20 C21 -1.1(3) . . . . ?
C24 C25 C20 C26 -177.71(16) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C6 C5 C4 C3 -1.6(3) . . . . ?
C8 N1 C7 C6 169.15(17) . . . . ?
C8 C9 C17 C19 -87.6(2) . . . . ?
C8 C9 C17 C18 149.43(18) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C8 C13 C14 C16 91.5(2) . . . . ?
C8 C13 C14 C15 -146.53(17) . . . . ?
C8 C13 C12 C11 -1.1(3) . . . . ?
C9 C8 C13 C14 -177.58(16) . . . . ?
C9 C8 C13 C12 1.9(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C2 C1 C6 C7 -171.81(17) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C13 C8 C9 C17 176.84(17) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
C13 C12 C11 C10 0.0(3) . . . . ?
C14 C13 C12 C11 178.32(17) . . . . ?
C17 C9 C10 C11 -178.06(17) . . . . ?
C29 C23 C24 Ru1 -123.25(17) . . . . ?
C29 C23 C24 C25 -176.60(16) . . . . ?
C26 C20 C21 Ru1 -129.18(16) . . . . ?
C26 C20 C21 C22 176.99(16) . . . . ?
C12 C13 C14 C16 -88.0(2) . . . . ?
C12 C13 C14 C15 34.0(2) . . . . ?
C10 C9 C17 C19 90.6(2) . . . . ?
C10 C9 C17 C18 -32.4(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 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.501
