# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_[PNP-Ru]
_database_code_depnum_ccdc_archive 'CCDC 2475197'
loop_
_audit_author_name
_audit_author_address
'Bhupinder Kaur'
;IIT Bombay
India
;
_audit_update_record             
;
2025-07-23 deposited with the CCDC.	2025-08-29 downloaded from the CCDC.
;
_audit_creation_date             2025-07-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H36 Cl N3 O P2 Ru, C H2 Cl2, [+ solvents]'
_chemical_formula_sum            'C48 H38 Cl3 N3 O P2 Ru'
_chemical_formula_weight         942.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.8316(15)
_cell_length_b                   18.4858(8)
_cell_length_c                   19.7674(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.705(6)
_cell_angle_gamma                90
_cell_volume                     9633.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5230
_cell_measurement_theta_min      2.9040
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    5.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3449
_diffrn_reflns_av_unetI/netI     0.1840
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57040
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.079
_diffrn_reflns_theta_min         2.920
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -149.00 -29.00   1.00    6.00    -- -101.00   0.00-108.00  120
  2  ω    -30.00  58.00   1.00    6.00    --  -32.00   0.00-108.00   88
  3  ω   -115.00 -22.00   1.00    6.00    -- -101.00  72.00   0.00   93
  4  ω   -135.00 -11.00   1.00    6.00    -- -101.00  72.00-180.00  124
  5  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00  72.00  124
  6  ω   -191.00 -67.00   1.00    6.00    -- -101.00 -72.00  36.00  124
  7  ω   -135.00 -21.00   1.00    6.00    -- -101.00  72.00-144.00  114
  8  ω    -87.00   2.00   1.00    6.00    --  -32.00 -72.00 -72.00   89
  9  ω   -135.00 -11.00   1.00    6.00    -- -101.00  72.00 144.00  124
 10  ω    -66.00  22.00   1.00    6.00    --  -32.00  72.00 108.00   88
 11  ω   -182.00 -85.00   1.00    6.00    -- -101.00 -72.00-108.00   97
 12  ω   -115.00 -13.00   1.00    6.00    -- -101.00  72.00 -72.00  102
 13  ω    -78.00 -20.00   1.00    6.00    --  -32.00 -72.00  72.00   58
 14  ω   -109.00 -48.00   1.00    6.00    -- -101.00  72.00 108.00   61
 15  ω   -191.00 -68.00   1.00    6.00    -- -101.00 -72.00   0.00  123
 16  ω    -27.00  43.00   1.00    6.00    --  -32.00  72.00-180.00   70
 17  ω   -127.00 -49.00   1.00    6.00    -- -101.00  43.00-180.00   78
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_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                4963
_reflns_number_total             9476
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         2.765
_refine_diff_density_min         -2.665
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1211
_refine_ls_restrained_S_all      0.999
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2954
_refine_ls_wR_factor_ref         0.3620
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B)
1.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C41(H41), C44(H44), C24(H24), C38(H38), C15(H15), C21(H21),
 C36(H36), C46(H46), C16(H16), C6(H6), C47(H47), C9(H9), C3(H3), C13(H13),
 C17(H17), C34(H34), C12(H12), C5(H5), C4(H4), C11(H11), C19(H19), C40(H40),
 C39(H39), C27(H27), C18(H18), C31(H31), C45(H45), C37(H37), C35(H35), C10(H10),
  C28(H28), C30(H30), C23(H23), C29(H29), C22(H22)
;
_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 0.70673(3) 0.43146(4) 0.58954(4) 0.0340(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78986(9) 0.37068(13) 0.64279(13) 0.0404(6) Uani 1 1 d . . . . .
P1 P 0.62756(10) 0.46914(14) 0.53949(14) 0.0368(6) Uani 1 1 d . . . . .
P2 P 0.74626(10) 0.53908(14) 0.62788(15) 0.0394(6) Uani 1 1 d . . . . .
N2 N 0.7161(3) 0.4053(5) 0.4926(4) 0.0354(18) Uani 1 1 d . . . . .
O1 O 0.7178(3) 0.4074(5) 0.8025(4) 0.053(2) Uani 1 1 d . . . . .
N1 N 0.6888(3) 0.4436(5) 0.6854(5) 0.0371(19) Uani 1 1 d . . . . .
N3 N 0.6816(3) 0.3242(4) 0.5736(5) 0.040(2) Uani 1 1 d . . . . .
Cl2 Cl 0.9374(3) 0.3248(5) 0.7819(8) 0.326(9) Uani 1 1 d . . . . .
C42 C 0.6834(4) 0.2910(5) 0.5139(5) 0.034(2) Uani 1 1 d . . . . .
C43 C 0.7011(4) 0.3381(5) 0.4670(6) 0.039(2) Uani 1 1 d . . . . .
C33 C 0.5744(4) 0.6015(7) 0.5090(7) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.555249 0.584257 0.536429 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6011(4) 0.4577(6) 0.6114(6) 0.043(3) Uani 1 1 d . . . . .
C41 C 0.6701(4) 0.2184(6) 0.4997(6) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.669401 0.197108 0.456795 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6365(4) 0.4452(6) 0.6802(6) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.7765(4) 0.4681(6) 0.7609(6) 0.044(3) Uani 1 1 d . . . . .
C26 C 0.5885(4) 0.4135(6) 0.4665(6) 0.044(3) Uani 1 1 d . . . . .
C44 C 0.7020(4) 0.3138(6) 0.3987(6) 0.043(3) Uani 1 1 d . . . . .
H44 H 0.690916 0.267623 0.382263 0.052 Uiso 1 1 calc R U . . .
C1 C 0.7243(4) 0.4360(5) 0.7490(7) 0.041(3) Uani 1 1 d . . . . .
C24 C 0.5489(4) 0.4632(7) 0.6016(7) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.525905 0.471026 0.556334 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7177(4) 0.6222(6) 0.6520(6) 0.045(3) Uani 1 1 d . . . . .
C38 C 0.6685(4) 0.2832(6) 0.6226(6) 0.044(3) Uani 1 1 d . . . . .
H38 H 0.667833 0.304681 0.664845 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6115(4) 0.5601(6) 0.4999(6) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.7874(4) 0.5767(6) 0.5806(7) 0.044(3) Uani 1 1 d . . . . .
C15 C 0.7448(5) 0.6861(6) 0.6681(6) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.777224 0.687964 0.664305 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6171(4) 0.4404(7) 0.7353(7) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.639294 0.432542 0.781161 0.064 Uiso 1 1 calc R U . . .
C36 C 0.6312(5) 0.6537(6) 0.4284(7) 0.054(3) Uani 1 1 d . . . . .
H36 H 0.650522 0.670595 0.401017 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7355(5) 0.4283(7) 0.3828(7) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.746841 0.460689 0.355248 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7256(5) 0.7460(7) 0.6893(7) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.745420 0.787444 0.701107 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8377(5) 0.5518(6) 0.7433(6) 0.051(3) Uani 1 1 d . . . . .
H6 H 0.845919 0.586753 0.715013 0.061 Uiso 1 1 calc R U . . .
C47 C 0.7343(4) 0.4487(6) 0.4507(6) 0.039(2) Uani 1 1 d . . . . .
H47 H 0.746649 0.494168 0.467998 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8317(4) 0.5397(7) 0.5818(7) 0.050(3) Uani 1 1 d . . . . .
H9 H 0.840861 0.497596 0.608503 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8120(4) 0.4511(6) 0.8269(6) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.803783 0.417208 0.856156 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7727(4) 0.6365(6) 0.5338(6) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.742257 0.660239 0.528654 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6779(5) 0.7468(7) 0.6936(7) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.664609 0.788541 0.707020 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5642(4) 0.6689(7) 0.4786(7) 0.057(3) Uani 1 1 d . . . . .
H34 H 0.538385 0.696986 0.485284 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8037(6) 0.6592(7) 0.4959(7) 0.063(4) Uani 1 1 d . . . . .
H12 H 0.793993 0.699450 0.466447 0.075 Uiso 1 1 calc R U . . .
C7 C 0.7901(4) 0.5179(6) 0.7175(6) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.8726(5) 0.5356(6) 0.8082(7) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.904010 0.558542 0.823858 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8592(5) 0.4837(7) 0.8495(7) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.882413 0.470575 0.893290 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8479(5) 0.6255(8) 0.4998(7) 0.064(4) Uani 1 1 d . . . . .
H11 H 0.868180 0.642330 0.473796 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6692(4) 0.6216(7) 0.6565(6) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.650140 0.579364 0.645310 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6579(4) 0.1787(6) 0.5519(7) 0.053(3) Uani 1 1 d . . . . .
H40 H 0.650660 0.129543 0.545422 0.063 Uiso 1 1 calc R U . . .
C39 C 0.6566(5) 0.2120(6) 0.6114(7) 0.055(3) Uani 1 1 d . . . . .
H39 H 0.647336 0.185985 0.645610 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5618(4) 0.3540(6) 0.4794(7) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.561855 0.344022 0.525608 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6486(5) 0.6818(7) 0.6770(6) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.615919 0.680379 0.680100 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5868(5) 0.4267(7) 0.3967(7) 0.053(3) Uani 1 1 d . . . . .
H31 H 0.604412 0.466245 0.387531 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7199(5) 0.3609(6) 0.3577(6) 0.050(3) Uani 1 1 d . . . . .
H45 H 0.721222 0.346528 0.313214 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6404(4) 0.5873(6) 0.4603(7) 0.050(3) Uani 1 1 d . . . . .
H37 H 0.666883 0.559473 0.455362 0.061 Uiso 1 1 calc R U . . .
C35 C 0.5928(5) 0.6946(7) 0.4378(8) 0.068(4) Uani 1 1 d . . . . .
H35 H 0.585877 0.740003 0.416605 0.081 Uiso 1 1 calc R U . . .
C10 C 0.8617(5) 0.5655(7) 0.5435(8) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.891973 0.541877 0.547171 0.072 Uiso 1 1 calc R U . . .
C28 C 0.5348(6) 0.3093(8) 0.4226(7) 0.072(4) Uani 1 1 d . . . . .
H28 H 0.518049 0.268717 0.431676 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5596(5) 0.3823(8) 0.3392(6) 0.066(4) Uani 1 1 d . . . . .
H30 H 0.559400 0.391269 0.292860 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5321(5) 0.4567(8) 0.6604(8) 0.064(4) Uani 1 1 d . . . . .
H23 H 0.497709 0.459311 0.654795 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5328(6) 0.3243(9) 0.3550(8) 0.078(4) Uani 1 1 d . . . . .
H29 H 0.513087 0.295413 0.317990 0.094 Uiso 1 1 calc R U . . .
C22 C 0.5665(5) 0.4466(8) 0.7260(8) 0.065(4) Uani 1 1 d . . . . .
H22 H 0.555390 0.443847 0.765604 0.078 Uiso 1 1 calc R U . . .
C48 C 0.9313(13) 0.420(3) 0.7263(14) 0.41(4) Uani 1 1 d . . . . .
H48A H 0.899306 0.444188 0.720562 0.490 Uiso 1 1 calc R U . . .
H48B H 0.959094 0.452829 0.748895 0.490 Uiso 1 1 calc R U . . .
Cl3 Cl 0.9344(4) 0.3901(10) 0.6522(6) 0.295(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.482(2) . ?
Ru1 P1 2.218(3) . ?
Ru1 P2 2.282(3) . ?
Ru1 N2 2.073(8) . ?
Ru1 N1 2.120(8) . ?
Ru1 N3 2.092(8) . ?
P1 C25 1.811(10) . ?
P1 C26 1.821(12) . ?
P1 C32 1.849(12) . ?
P2 C14 1.862(11) . ?
P2 C8 1.832(11) . ?
P2 C7 1.843(12) . ?
N2 C43 1.356(13) . ?
N2 C47 1.361(12) . ?
O1 C1 1.246(13) . ?
N1 C20 1.427(12) . ?
N1 C1 1.333(15) . ?
N3 C42 1.346(12) . ?
N3 C38 1.368(13) . ?
Cl2 C48 2.05(5) . ?
C42 C43 1.466(13) . ?
C42 C41 1.398(14) . ?
C43 C44 1.431(14) . ?
C33 H33 0.9300 . ?
C33 C32 1.343(15) . ?
C33 C34 1.372(17) . ?
C25 C20 1.419(15) . ?
C25 C24 1.407(14) . ?
C41 H41 0.9300 . ?
C41 C40 1.394(15) . ?
C20 C21 1.365(14) . ?
C2 C1 1.518(14) . ?
C2 C3 1.397(17) . ?
C2 C7 1.389(15) . ?
C26 C27 1.396(15) . ?
C26 C31 1.387(16) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(14) . ?
C24 H24 0.9300 . ?
C24 C23 1.390(17) . ?
C14 C15 1.383(16) . ?
C14 C19 1.379(16) . ?
C38 H38 0.9300 . ?
C38 C39 1.359(15) . ?
C32 C37 1.383(15) . ?
C8 C9 1.403(15) . ?
C8 C13 1.414(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.353(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(16) . ?
C36 H36 0.9300 . ?
C36 C37 1.367(16) . ?
C36 C35 1.370(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.405(15) . ?
C46 C45 1.360(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.406(17) . ?
C6 C5 1.371(17) . ?
C47 H47 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.379(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(17) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.430(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(19) . ?
C12 H12 0.9300 . ?
C12 C11 1.358(19) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(17) . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.384(19) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(16) . ?
C40 H40 0.9300 . ?
C40 C39 1.339(16) . ?
C39 H39 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.403(17) . ?
C18 H18 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.409(17) . ?
C45 H45 0.9300 . ?
C37 H37 0.9300 . ?
C35 H35 0.9300 . ?
C10 H10 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.349(19) . ?
C30 H30 0.9300 . ?
C30 C29 1.40(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.36(2) . ?
C29 H29 0.9300 . ?
C22 H22 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 Cl3 1.59(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
P1 Ru1 Cl1 171.38(10) . . ?
P1 Ru1 P2 100.29(10) . . ?
P2 Ru1 Cl1 88.23(9) . . ?
N2 Ru1 Cl1 84.8(2) . . ?
N2 Ru1 P1 93.6(2) . . ?
N2 Ru1 P2 108.7(2) . . ?
N2 Ru1 N1 170.6(3) . . ?
N2 Ru1 N3 77.0(3) . . ?
N1 Ru1 Cl1 97.1(2) . . ?
N1 Ru1 P1 83.2(2) . . ?
N1 Ru1 P2 80.7(2) . . ?
N3 Ru1 Cl1 81.7(3) . . ?
N3 Ru1 P1 89.7(3) . . ?
N3 Ru1 P2 168.0(3) . . ?
N3 Ru1 N1 94.1(3) . . ?
C25 P1 Ru1 102.0(3) . . ?
C25 P1 C26 105.4(5) . . ?
C25 P1 C32 109.6(5) . . ?
C26 P1 Ru1 115.6(4) . . ?
C26 P1 C32 100.2(5) . . ?
C32 P1 Ru1 123.1(3) . . ?
C14 P2 Ru1 127.2(4) . . ?
C8 P2 Ru1 118.4(4) . . ?
C8 P2 C14 101.9(5) . . ?
C8 P2 C7 104.0(5) . . ?
C7 P2 Ru1 103.5(4) . . ?
C7 P2 C14 97.8(5) . . ?
C43 N2 Ru1 116.3(6) . . ?
C43 N2 C47 116.4(9) . . ?
C47 N2 Ru1 127.3(7) . . ?
C20 N1 Ru1 117.7(7) . . ?
C1 N1 Ru1 121.1(7) . . ?
C1 N1 C20 120.0(9) . . ?
C42 N3 Ru1 117.3(6) . . ?
C42 N3 C38 117.5(8) . . ?
C38 N3 Ru1 124.8(7) . . ?
N3 C42 C43 113.5(9) . . ?
N3 C42 C41 122.1(8) . . ?
C41 C42 C43 124.4(9) . . ?
N2 C43 C42 115.7(9) . . ?
N2 C43 C44 122.9(9) . . ?
C44 C43 C42 121.4(9) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(12) . . ?
C34 C33 H33 119.4 . . ?
C20 C25 P1 116.1(6) . . ?
C24 C25 P1 123.0(9) . . ?
C24 C25 C20 120.8(9) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 C42 118.0(10) . . ?
C40 C41 H41 121.0 . . ?
C25 C20 N1 116.8(8) . . ?
C21 C20 N1 126.7(11) . . ?
C21 C20 C25 116.4(9) . . ?
C3 C2 C1 114.3(10) . . ?
C7 C2 C1 126.9(11) . . ?
C7 C2 C3 118.4(10) . . ?
C27 C26 P1 121.2(9) . . ?
C31 C26 P1 120.6(9) . . ?
C31 C26 C27 118.1(11) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.2(10) . . ?
C45 C44 H44 120.9 . . ?
O1 C1 N1 125.4(10) . . ?
O1 C1 C2 115.3(11) . . ?
N1 C1 C2 119.2(9) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.2(12) . . ?
C23 C24 H24 120.4 . . ?
C15 C14 P2 121.2(8) . . ?
C19 C14 P2 121.1(9) . . ?
C19 C14 C15 117.7(10) . . ?
N3 C38 H38 119.0 . . ?
C39 C38 N3 121.9(10) . . ?
C39 C38 H38 119.0 . . ?
C33 C32 P1 123.6(9) . . ?
C33 C32 C37 118.7(11) . . ?
C37 C32 P1 117.6(8) . . ?
C9 C8 P2 119.8(9) . . ?
C9 C8 C13 117.4(10) . . ?
C13 C8 P2 122.2(8) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(11) . . ?
C16 C15 H15 119.0 . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.9(13) . . ?
C22 C21 H21 118.6 . . ?
C37 C36 H36 120.9 . . ?
C37 C36 C35 118.1(12) . . ?
C35 C36 H36 120.9 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.5(11) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(12) . . ?
C17 C16 H16 119.3 . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C5 C6 C7 123.0(11) . . ?
N2 C47 C46 123.3(10) . . ?
N2 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(12) . . ?
C10 C9 H9 119.8 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(11) . . ?
C4 C3 H3 119.4 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.5(12) . . ?
C12 C13 H13 120.2 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.3(11) . . ?
C18 C17 H17 120.9 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(11) . . ?
C35 C34 H34 120.3 . . ?
C13 C12 H12 118.5 . . ?
C11 C12 C13 122.9(12) . . ?
C11 C12 H12 118.5 . . ?
C2 C7 P2 120.5(9) . . ?
C2 C7 C6 118.9(11) . . ?
C6 C7 P2 120.7(8) . . ?
C6 C5 H5 121.4 . . ?
C6 C5 C4 117.3(12) . . ?
C4 C5 H5 121.4 . . ?
C3 C4 C5 121.2(12) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C12 C11 H11 121.0 . . ?
C12 C11 C10 117.9(11) . . ?
C10 C11 H11 121.0 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.5(12) . . ?
C18 C19 H19 119.2 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.3(11) . . ?
C39 C40 H40 120.3 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(11) . . ?
C40 C39 H39 119.5 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(11) . . ?
C28 C27 H27 120.1 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(11) . . ?
C19 C18 H18 120.4 . . ?
C26 C31 H31 118.8 . . ?
C26 C31 C30 122.5(12) . . ?
C30 C31 H31 118.8 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(10) . . ?
C46 C45 H45 120.2 . . ?
C32 C37 H37 118.9 . . ?
C36 C37 C32 122.1(11) . . ?
C36 C37 H37 118.9 . . ?
C36 C35 C34 120.5(12) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C9 C10 C11 121.5(12) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(12) . . ?
C29 C28 H28 119.6 . . ?
C31 C30 H30 121.5 . . ?
C29 C30 C31 117.0(12) . . ?
C29 C30 H30 121.5 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.3(11) . . ?
C22 C23 H23 120.4 . . ?
C28 C29 C30 121.6(13) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(12) . . ?
C23 C22 H22 119.3 . . ?
Cl2 C48 H48A 111.8 . . ?
Cl2 C48 H48B 111.8 . . ?
H48A C48 H48B 109.5 . . ?
Cl3 C48 Cl2 100(2) . . ?
Cl3 C48 H48A 111.8 . . ?
Cl3 C48 H48B 111.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C25 C20 13.2(9) . . . . ?
Ru1 P1 C25 C24 -169.0(9) . . . . ?
Ru1 P1 C26 C27 86.9(9) . . . . ?
Ru1 P1 C26 C31 -89.3(10) . . . . ?
Ru1 P1 C32 C33 -137.3(9) . . . . ?
Ru1 P1 C32 C37 40.8(11) . . . . ?
Ru1 P2 C14 C15 -173.9(8) . . . . ?
Ru1 P2 C14 C19 8.1(13) . . . . ?
Ru1 P2 C8 C9 -64.6(10) . . . . ?
Ru1 P2 C8 C13 105.8(9) . . . . ?
Ru1 P2 C7 C2 -34.8(9) . . . . ?
Ru1 P2 C7 C6 145.3(8) . . . . ?
Ru1 N2 C43 C42 -4.1(11) . . . . ?
Ru1 N2 C43 C44 175.7(8) . . . . ?
Ru1 N2 C47 C46 -174.5(8) . . . . ?
Ru1 N1 C20 C25 -16.1(12) . . . . ?
Ru1 N1 C20 C21 168.3(10) . . . . ?
Ru1 N1 C1 O1 -142.6(9) . . . . ?
Ru1 N1 C1 C2 41.4(12) . . . . ?
Ru1 N3 C42 C43 -2.6(11) . . . . ?
Ru1 N3 C42 C41 176.6(8) . . . . ?
Ru1 N3 C38 C39 -174.4(9) . . . . ?
P1 C25 C20 N1 0.5(13) . . . . ?
P1 C25 C20 C21 176.6(9) . . . . ?
P1 C25 C24 C23 -177.2(10) . . . . ?
P1 C26 C27 C28 -175.6(10) . . . . ?
P1 C26 C31 C30 176.1(10) . . . . ?
P1 C32 C37 C36 179.4(10) . . . . ?
P2 C14 C15 C16 -176.5(10) . . . . ?
P2 C14 C19 C18 177.3(10) . . . . ?
P2 C8 C9 C10 176.7(10) . . . . ?
P2 C8 C13 C12 -175.5(9) . . . . ?
N2 C43 C44 C45 1.1(16) . . . . ?
N1 C20 C21 C22 176.1(12) . . . . ?
N3 C42 C43 N2 4.3(13) . . . . ?
N3 C42 C43 C44 -175.4(9) . . . . ?
N3 C42 C41 C40 -4.3(17) . . . . ?
N3 C38 C39 C40 1(2) . . . . ?
C42 N3 C38 C39 -1.5(16) . . . . ?
C42 C43 C44 C45 -179.1(10) . . . . ?
C42 C41 C40 C39 3.6(18) . . . . ?
C43 N2 C47 C46 3.4(15) . . . . ?
C43 C42 C41 C40 174.9(10) . . . . ?
C43 C44 C45 C46 -0.6(18) . . . . ?
C33 C32 C37 C36 -2.3(19) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C25 P1 C26 C27 -24.9(11) . . . . ?
C25 P1 C26 C31 158.9(10) . . . . ?
C25 P1 C32 C33 -17.6(12) . . . . ?
C25 P1 C32 C37 160.5(9) . . . . ?
C25 C20 C21 C22 0.4(19) . . . . ?
C25 C24 C23 C22 1(2) . . . . ?
C41 C42 C43 N2 -174.9(10) . . . . ?
C41 C42 C43 C44 5.4(16) . . . . ?
C41 C40 C39 C38 -2(2) . . . . ?
C20 N1 C1 O1 24.5(15) . . . . ?
C20 N1 C1 C2 -151.5(9) . . . . ?
C20 C25 C24 C23 0.5(18) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C2 C3 C4 C5 1.4(17) . . . . ?
C26 P1 C25 C20 134.3(9) . . . . ?
C26 P1 C25 C24 -47.9(11) . . . . ?
C26 P1 C32 C33 92.9(11) . . . . ?
C26 P1 C32 C37 -88.9(10) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C26 C31 C30 C29 1(2) . . . . ?
C1 N1 C20 C25 176.4(10) . . . . ?
C1 N1 C20 C21 0.7(16) . . . . ?
C1 C2 C3 C4 -171.5(10) . . . . ?
C1 C2 C7 P2 -11.5(14) . . . . ?
C1 C2 C7 C6 168.4(10) . . . . ?
C24 C25 C20 N1 -177.3(10) . . . . ?
C24 C25 C20 C21 -1.3(17) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C14 P2 C8 C9 150.8(10) . . . . ?
C14 P2 C8 C13 -38.9(11) . . . . ?
C14 P2 C7 C2 96.5(9) . . . . ?
C14 P2 C7 C6 -83.3(9) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C14 C19 C18 C17 0.5(19) . . . . ?
C38 N3 C42 C43 -176.1(9) . . . . ?
C38 N3 C42 C41 3.2(15) . . . . ?
C32 P1 C25 C20 -118.7(9) . . . . ?
C32 P1 C25 C24 59.1(11) . . . . ?
C32 P1 C26 C27 -138.6(10) . . . . ?
C32 P1 C26 C31 45.2(10) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C8 P2 C14 C15 -33.6(11) . . . . ?
C8 P2 C14 C19 148.4(10) . . . . ?
C8 P2 C7 C2 -159.1(8) . . . . ?
C8 P2 C7 C6 21.0(10) . . . . ?
C8 C9 C10 C11 -4(2) . . . . ?
C8 C13 C12 C11 2(2) . . . . ?
C15 C14 C19 C18 -0.7(18) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C6 C5 C4 C3 -1.7(17) . . . . ?
C47 N2 C43 C42 177.8(9) . . . . ?
C47 N2 C43 C44 -2.5(14) . . . . ?
C47 C46 C45 C44 1.4(19) . . . . ?
C9 C8 C13 C12 -4.9(17) . . . . ?
C3 C2 C1 O1 9.5(13) . . . . ?
C3 C2 C1 N1 -174.2(9) . . . . ?
C3 C2 C7 P2 176.8(8) . . . . ?
C3 C2 C7 C6 -3.3(15) . . . . ?
C13 C8 C9 C10 5.9(17) . . . . ?
C13 C12 C11 C10 0(2) . . . . ?
C34 C33 C32 P1 179.7(9) . . . . ?
C34 C33 C32 C37 1.5(19) . . . . ?
C12 C11 C10 C9 1(2) . . . . ?
C7 P2 C14 C15 72.6(11) . . . . ?
C7 P2 C14 C19 -105.4(11) . . . . ?
C7 P2 C8 C9 49.6(10) . . . . ?
C7 P2 C8 C13 -140.1(9) . . . . ?
C7 C2 C1 O1 -162.5(10) . . . . ?
C7 C2 C1 N1 13.9(15) . . . . ?
C7 C2 C3 C4 1.2(16) . . . . ?
C7 C6 C5 C4 -0.6(17) . . . . ?
C5 C6 C7 P2 -177.0(9) . . . . ?
C5 C6 C7 C2 3.1(17) . . . . ?
C19 C14 C15 C16 1.5(18) . . . . ?
C27 C26 C31 C30 -0.2(19) . . . . ?
C27 C28 C29 C30 4(3) . . . . ?
C31 C26 C27 C28 0.6(18) . . . . ?
C31 C30 C29 C28 -3(2) . . . . ?
C45 C46 C47 N2 -3.0(18) . . . . ?
C37 C36 C35 C34 0(2) . . . . ?
C35 C36 C37 C32 2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.544 920.0 230.3 '4 ?'
2 0.500 0.000 -0.870 920.0 230.3 '4 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.056
_oxdiff_exptl_absorpt_empirical_full_min 0.273
