# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_[2]ClO4
_database_code_depnum_ccdc_archive 'CCDC 2283066'
loop_
_audit_author_name
_audit_author_address
'Aditi Singh'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C71H60Cl2N4O5RuS2
_chemical_formula_moiety         'C53 H42 Cl N4 O P2 Ru S2, Cl O4, 3(C6 H6)'
_chemical_formula_sum            'C71 H60 Cl2 N4 O5 P2 Ru S2'
_chemical_formula_weight         1347.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'

_cell_length_a                   16.9228(4)
_cell_length_b                   10.5794(2)
_cell_length_c                   18.1360(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3246.94(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.7680
_cell_measurement_theta_min      2.2240
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45292
_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 pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37392
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.646
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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  φ     53.44 205.44   0.50    2.00  81.02  -9.84  31.50    --   304
  2  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25  20.08  233
  3  φ      3.79 155.79   0.50    2.00  15.81  -9.84 -59.25    --   304
;
_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      -0.0049769000
_diffrn_orient_matrix_UB_12      -0.0053133000
_diffrn_orient_matrix_UB_13      -0.0387353000
_diffrn_orient_matrix_UB_21      0.0407834000
_diffrn_orient_matrix_UB_22      0.0127513000
_diffrn_orient_matrix_UB_23      -0.0051711000
_diffrn_orient_matrix_UB_31      0.0081910000
_diffrn_orient_matrix_UB_32      -0.0655894000
_diffrn_orient_matrix_UB_33      0.0021526000
_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         0.932
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5340
_reflns_number_total             5920
_reflns_odcompleteness_completeness 87.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.99
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 2306 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+2.2960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0877
_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. Restrained distances
 C40-C41
 1.4 with sigma of 0.02
 C44-C43
 1.4 with sigma of 0.02
 C41-C40
 1.7 with sigma of 0.02
 C44-C39
 1.58 with sigma of 0.02
 C42-C43
 1.58 with sigma of 0.02
 C42-C41
 1.58 with sigma of 0.02
 C40-C39
 1.58 with sigma of 0.02
3. Others
 Fixed Sof: H17A(0.5) H17B(0.5) H17C(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C31(H31), C22(H22), C29(H29), C21(H21), C19(H19), C25(H25),
 C23(H23), C5(H5), C28(H28), C32(H32), C35(H35), C34(H34), C37(H37), C4(H4),
 C26(H26), C11(H11), C7(H7), C12(H12), C40(H40), C33(H33), C36(H36), C14(H14),
 C27(H27), C39(H39), C44(H44), C38(H38), C41(H41), C43(H43), C42(H42)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_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 0.000000 -0.44207(5) -0.49184(4) 0.02272(15) Uani 1 2 d S T P . .
P1 P -0.14279(8) -0.45820(11) -0.48928(12) 0.0250(3) Uani 1 1 d . . . . .
S2 S 0.000000 -0.2011(2) -0.28473(13) 0.0403(6) Uani 1 2 d S T P . .
Cl2 Cl -0.500000 -0.98904(19) -0.60451(15) 0.0422(6) Uani 1 2 d S T P . .
Cl1 Cl 0.000000 -0.66490(18) -0.46474(12) 0.0344(5) Uani 1 2 d S T P . .
S1 S 0.000000 -0.00503(19) -0.53989(14) 0.0409(6) Uani 1 2 d S T P . .
O1 O 0.000000 -0.4967(5) -0.6526(4) 0.0386(16) Uani 1 2 d S T P . .
N1 N 0.000000 -0.2506(5) -0.4941(5) 0.0290(14) Uani 1 2 d S T P . .
N4 N 0.000000 -0.1882(7) -0.4319(5) 0.034(2) Uani 1 2 d S T P . .
N2 N 0.000000 -0.3883(6) -0.3766(4) 0.0313(17) Uani 1 2 d S T P . .
C1 C 0.000000 -0.4722(9) -0.5941(6) 0.033(2) Uani 1 2 d S T P . .
C9 C 0.000000 -0.2652(8) -0.3729(5) 0.031(2) Uani 1 2 d S T P . .
C3 C 0.000000 -0.1063(7) -0.6693(5) 0.031(2) Uani 1 2 d S T P . .
C24 C -0.1772(4) -0.4705(5) -0.3949(3) 0.0334(14) Uani 1 1 d . . . . .
N3 N 0.000000 -0.2085(7) -0.6217(4) 0.0372(19) Uani 1 2 d S T P . .
C20 C -0.1874(4) -0.7760(6) -0.6143(3) 0.0401(16) Uani 1 1 d . . . . .
H20 H -0.158633 -0.833659 -0.644211 0.048 Uiso 1 1 calc R U . . .
C18 C -0.1896(3) -0.5931(5) -0.5356(3) 0.0281(13) Uani 1 1 d . . . . .
C31 C -0.1757(4) -0.2886(5) -0.6004(4) 0.0366(15) Uani 1 1 d . . . . .
H31 H -0.128371 -0.320641 -0.621337 0.044 Uiso 1 1 calc R U . . .
C30 C -0.1993(4) -0.3296(5) -0.5307(3) 0.0318(13) Uani 1 1 d . . . . .
C10 C 0.000000 -0.4439(7) -0.3080(5) 0.031(2) Uani 1 2 d S T P . .
C22 C -0.3100(4) -0.7041(6) -0.5646(3) 0.0372(15) Uani 1 1 d . . . . .
H22 H -0.365736 -0.712127 -0.560190 0.045 Uiso 1 1 calc R U . . .
C29 C -0.1851(4) -0.3640(6) -0.3507(4) 0.0418(16) Uani 1 1 d . . . . .
H29 H -0.176797 -0.282502 -0.371363 0.050 Uiso 1 1 calc R U . . .
C21 C -0.2672(4) -0.7900(5) -0.6065(3) 0.0369(15) Uani 1 1 d . . . . .
H21 H -0.293497 -0.858560 -0.629850 0.044 Uiso 1 1 calc R U . . .
C19 C -0.1479(4) -0.6784(5) -0.5788(3) 0.0335(14) Uani 1 1 d . . . . .
H19 H -0.092344 -0.670004 -0.584175 0.040 Uiso 1 1 calc R U . . .
O2 O -0.500000 -1.0360(10) -0.5321(6) 0.112(4) Uani 1 2 d S T P . .
C25 C -0.1882(4) -0.5900(6) -0.3632(4) 0.0385(15) Uani 1 1 d . . . . .
H25 H -0.182315 -0.663946 -0.392393 0.046 Uiso 1 1 calc R U . . .
C15 C 0.000000 -0.3466(9) -0.2487(4) 0.033(2) Uani 1 2 d S T P . .
C23 C -0.2707(4) -0.6069(6) -0.5295(4) 0.0365(14) Uani 1 1 d . . . . .
H23 H -0.299898 -0.548280 -0.500653 0.044 Uiso 1 1 calc R U . . .
C5 C 0.000000 -0.0063(9) -0.7864(6) 0.050(3) Uani 1 2 d S T P . .
H5 H 0.000000 -0.012843 -0.838627 0.060 Uiso 1 2 calc R U P . .
C28 C -0.2047(5) -0.3753(8) -0.2774(4) 0.054(2) Uani 1 1 d . . . . .
H28 H -0.210503 -0.301616 -0.247996 0.065 Uiso 1 1 calc R U . . .
C32 C -0.2204(4) -0.2017(6) -0.6394(4) 0.0472(18) Uani 1 1 d . . . . .
H32 H -0.203246 -0.172052 -0.686209 0.057 Uiso 1 1 calc R U . . .
C35 C -0.2702(4) -0.2850(5) -0.5022(4) 0.0461(17) Uani 1 1 d . . . . .
H35 H -0.287623 -0.313332 -0.455189 0.055 Uiso 1 1 calc R U . . .
O4 O -0.4322(3) -0.9152(5) -0.6169(4) 0.080(2) Uani 1 1 d . . . . .
C6 C 0.000000 0.1156(8) -0.7531(5) 0.042(2) Uani 1 2 d S T P . .
C2 C 0.000000 -0.1682(8) -0.5544(5) 0.030(2) Uani 1 2 d S T P . .
C34 C -0.3155(5) -0.2001(7) -0.5412(5) 0.056(2) Uani 1 1 d . . . . .
H34 H -0.363945 -0.170286 -0.521159 0.068 Uiso 1 1 calc R U . . .
C37 C -0.0398(5) -0.2443(8) -0.9238(4) 0.063(2) Uani 1 1 d . . . . .
H37 H -0.067614 -0.182776 -0.951813 0.075 Uiso 1 1 calc R U . . .
C17 C 0.000000 -0.5569(9) -0.0787(5) 0.050(3) Uani 1 2 d S T P . .
H17A H 0.033822 -0.631607 -0.073551 0.075 Uiso 0.5 1 calc R U P A -1
H17B H -0.054029 -0.578213 -0.063729 0.075 Uiso 0.5 1 calc R U P A -1
H17C H 0.020208 -0.488845 -0.047288 0.075 Uiso 0.5 1 calc R U P A -1
C8 C 0.000000 0.0122(8) -0.6352(5) 0.038(2) Uani 1 2 d S T P . .
C4 C 0.000000 -0.1151(8) -0.7443(5) 0.043(2) Uani 1 2 d S T P . .
H4 H 0.000000 -0.195637 -0.767489 0.052 Uiso 1 2 calc R U P . .
C26 C -0.2076(4) -0.6005(7) -0.2894(4) 0.0524(19) Uani 1 1 d . . . . .
H26 H -0.215296 -0.681548 -0.267998 0.063 Uiso 1 1 calc R U . . .
C11 C 0.000000 -0.5690(8) -0.2886(5) 0.041(2) Uani 1 2 d S T P . .
H11 H 0.000000 -0.631747 -0.326054 0.049 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.1215(9) -0.6774(6) 0.048(3) Uani 1 2 d S T P . .
H7 H 0.000000 0.201562 -0.653707 0.058 Uiso 1 2 calc R U P . .
C12 C 0.000000 -0.6059(9) -0.2146(5) 0.040(2) Uani 1 2 d S T P . .
H12 H 0.000000 -0.693203 -0.202296 0.049 Uiso 1 2 calc R U P . .
O3 O -0.500000 -1.0913(9) -0.6553(8) 0.124(5) Uani 1 2 d S T P . .
C40 C -0.2909(6) -0.0041(8) -0.3613(6) 0.079(3) Uani 1 1 d D . . . .
H40 H -0.345487 -0.024876 -0.363299 0.095 Uiso 1 1 calc R U . . .
C33 C -0.2906(5) -0.1588(6) -0.6090(5) 0.057(2) Uani 1 1 d . . . . .
H33 H -0.321918 -0.099760 -0.635582 0.068 Uiso 1 1 calc R U . . .
C36 C -0.0813(5) -0.3326(9) -0.8837(5) 0.072(2) Uani 1 1 d . . . . .
H36 H -0.137419 -0.331952 -0.884186 0.086 Uiso 1 1 calc R U . . .
C16 C 0.000000 0.2316(11) -0.8006(7) 0.082(4) Uani 1 2 d S T P . .
H16A H -0.021978 0.210875 -0.849144 0.123 Uiso 0.5 1 calc R U P B -1
H16B H 0.054272 0.262316 -0.806439 0.123 Uiso 0.5 1 calc R U P B -1
H16C H -0.032295 0.297325 -0.777376 0.123 Uiso 0.5 1 calc R U P B -1
C14 C 0.000000 -0.3876(9) -0.1763(5) 0.040(2) Uani 1 2 d S T P . .
H14 H 0.000000 -0.326572 -0.137851 0.048 Uiso 1 2 calc R U P . .
C13 C 0.000000 -0.5140(9) -0.1581(5) 0.040(2) Uani 1 2 d S T P . .
C27 C -0.2159(5) -0.4924(9) -0.2465(4) 0.063(2) Uani 1 1 d . . . . .
H27 H -0.229291 -0.499574 -0.195770 0.075 Uiso 1 1 calc R U . . .
C39 C -0.2498(7) -0.0232(8) -0.2980(5) 0.080(3) Uani 1 1 d D . . . .
H39 H -0.275365 -0.057027 -0.255772 0.096 Uiso 1 1 calc R U . . .
C44 C -0.1705(8) 0.0071(10) -0.2955(6) 0.095(4) Uani 1 1 d D . . . .
H44 H -0.141262 -0.006682 -0.251532 0.113 Uiso 1 1 calc R U . . .
C38 C -0.0415(6) -0.4219(8) -0.8430(5) 0.084(3) Uani 1 1 d . . . . .
H38 H -0.069856 -0.482894 -0.815093 0.101 Uiso 1 1 calc R U . . .
C41 C -0.2542(7) 0.0450(8) -0.4228(5) 0.076(3) Uani 1 1 d D . . . .
H41 H -0.283190 0.058545 -0.466928 0.092 Uiso 1 1 calc R U . . .
C43 C -0.1341(6) 0.0564(9) -0.3555(8) 0.092(3) Uani 1 1 d D . . . .
H43 H -0.079838 0.078855 -0.353224 0.110 Uiso 1 1 calc R U . . .
C42 C -0.1759(7) 0.0739(8) -0.4195(6) 0.083(3) Uani 1 1 d D . . . .
H42 H -0.149996 0.106446 -0.461859 0.099 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 P1 2.4229(13) . ?
Ru1 P1 2.4229(13) 4 ?
Ru1 Cl1 2.408(2) . ?
Ru1 N1 2.026(5) . ?
Ru1 N2 2.166(7) . ?
Ru1 C1 1.883(11) . ?
P1 C24 1.812(6) . ?
P1 C18 1.836(6) . ?
P1 C30 1.825(6) . ?
S2 C9 1.737(9) . ?
S2 C15 1.672(9) . ?
Cl2 O2 1.403(10) . ?
Cl2 O4 1.406(5) 4_455 ?
Cl2 O4 1.406(5) . ?
Cl2 O3 1.421(9) . ?
S1 C2 1.746(9) . ?
S1 C8 1.738(10) . ?
O1 C1 1.091(11) . ?
N1 N4 1.307(11) . ?
N1 C2 1.398(12) . ?
N4 C9 1.345(11) . ?
N2 C9 1.304(10) . ?
N2 C10 1.377(11) . ?
C3 N3 1.384(10) . ?
C3 C8 1.398(11) . ?
C3 C4 1.363(12) . ?
C24 C29 1.389(8) . ?
C24 C25 1.402(9) . ?
N3 C2 1.293(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(9) . ?
C20 C19 1.387(8) . ?
C18 C19 1.388(8) . ?
C18 C23 1.385(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.394(9) . ?
C31 C32 1.385(9) . ?
C30 C35 1.390(9) . ?
C10 C15 1.489(11) . ?
C10 C11 1.369(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(9) . ?
C22 C23 1.380(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.376(10) . ?
C21 H21 0.9500 . ?
C19 H19 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.382(9) . ?
C15 C14 1.384(12) . ?
C23 H23 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.423(14) . ?
C5 C4 1.382(13) . ?
C28 H28 0.9500 . ?
C28 C27 1.373(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.376(9) . ?
C6 C7 1.373(14) . ?
C6 C16 1.500(14) . ?
C34 H34 0.9500 . ?
C34 C33 1.373(11) . ?
C37 C37 1.348(16) 4 ?
C37 H37 0.9500 . ?
C37 C36 1.377(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C13 1.509(13) . ?
C8 C7 1.387(13) . ?
C4 H4 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.390(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(13) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.413(13) . ?
C40 H40 0.9500 . ?
C40 C39 1.358(12) . ?
C40 C41 1.377(11) . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C36 C38 1.375(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.378(13) . ?
C27 H27 0.9500 . ?
C39 H39 0.9500 . ?
C39 C44 1.381(13) . ?
C44 H44 0.9500 . ?
C44 C43 1.353(13) . ?
C38 C38 1.40(2) 4 ?
C38 H38 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.361(12) . ?
C43 H43 0.9500 . ?
C43 C42 1.372(14) . ?
C42 H42 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
P1 Ru1 P1 171.63(6) . 4 ?
Cl1 Ru1 P1 85.82(3) . 4 ?
Cl1 Ru1 P1 85.82(3) . . ?
N1 Ru1 P1 94.06(3) . . ?
N1 Ru1 P1 94.06(3) . 4 ?
N1 Ru1 Cl1 169.4(3) . . ?
N1 Ru1 N2 75.9(3) . . ?
N2 Ru1 P1 90.00(5) . 4 ?
N2 Ru1 P1 90.00(5) . . ?
N2 Ru1 Cl1 93.44(19) . . ?
C1 Ru1 P1 90.40(6) . . ?
C1 Ru1 P1 90.40(6) . 4 ?
C1 Ru1 Cl1 92.0(3) . . ?
C1 Ru1 N1 98.6(4) . . ?
C1 Ru1 N2 174.5(4) . . ?
C24 P1 Ru1 110.1(2) . . ?
C24 P1 C18 103.8(3) . . ?
C24 P1 C30 105.9(3) . . ?
C18 P1 Ru1 118.43(19) . . ?
C30 P1 Ru1 117.5(2) . . ?
C30 P1 C18 99.5(3) . . ?
C15 S2 C9 90.0(4) . . ?
O2 Cl2 O4 110.3(4) . . ?
O2 Cl2 O4 110.3(4) . 4_455 ?
O2 Cl2 O3 109.7(7) . . ?
O4 Cl2 O4 109.3(5) . 4_455 ?
O4 Cl2 O3 108.6(4) 4_455 . ?
O4 Cl2 O3 108.6(4) . . ?
C8 S1 C2 87.4(4) . . ?
N4 N1 Ru1 119.2(6) . . ?
N4 N1 C2 111.1(5) . . ?
C2 N1 Ru1 129.7(6) . . ?
N1 N4 C9 112.4(7) . . ?
C9 N2 Ru1 108.2(6) . . ?
C9 N2 C10 112.3(7) . . ?
C10 N2 Ru1 139.5(5) . . ?
O1 C1 Ru1 176.0(8) . . ?
N4 C9 S2 119.7(6) . . ?
N2 C9 S2 116.0(7) . . ?
N2 C9 N4 124.3(8) . . ?
N3 C3 C8 115.1(8) . . ?
C4 C3 N3 124.7(7) . . ?
C4 C3 C8 120.2(8) . . ?
C29 C24 P1 121.2(5) . . ?
C29 C24 C25 118.8(6) . . ?
C25 C24 P1 119.7(5) . . ?
C2 N3 C3 109.4(7) . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C19 C18 P1 123.0(5) . . ?
C23 C18 P1 118.2(4) . . ?
C23 C18 C19 118.7(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C30 120.9(6) . . ?
C31 C30 P1 117.1(5) . . ?
C35 C30 P1 123.5(5) . . ?
C35 C30 C31 118.6(6) . . ?
N2 C10 C15 110.9(7) . . ?
C11 C10 N2 130.2(8) . . ?
C11 C10 C15 118.9(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.3(6) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.7(7) . . ?
C28 C29 H29 119.7 . . ?
C20 C21 C22 120.1(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C19 C18 120.1(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 120.0 . . ?
C10 C15 S2 110.8(6) . . ?
C14 C15 S2 131.3(7) . . ?
C14 C15 C10 117.9(8) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.3(6) . . ?
C22 C23 H23 119.4 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(9) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(7) . . ?
C27 C28 H28 119.8 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(7) . . ?
C33 C32 H32 120.6 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C5 C6 C16 119.8(9) . . ?
C7 C6 C5 117.7(8) . . ?
C7 C6 C16 122.5(9) . . ?
N1 C2 S1 119.9(7) . . ?
N3 C2 S1 117.9(7) . . ?
N3 C2 N1 122.2(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 H34 120.1 . . ?
C37 C37 H37 119.7 4 . ?
C37 C37 C36 120.6(5) 4 . ?
C36 C37 H37 119.7 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
C3 C8 S1 110.2(6) . . ?
C7 C8 S1 129.5(8) . . ?
C7 C8 C3 120.2(9) . . ?
C3 C4 C5 119.6(8) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(9) . . ?
C12 C11 H11 119.4 . . ?
C6 C7 C8 120.9(9) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(8) . . ?
C13 C12 H12 119.8 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(10) . . ?
C41 C40 H40 119.7 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(7) . . ?
C34 C33 H33 119.5 . . ?
C37 C36 H36 120.0 . . ?
C38 C36 C37 120.0(9) . . ?
C38 C36 H36 120.0 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.2(8) . . ?
C13 C14 H14 118.9 . . ?
C12 C13 C17 119.0(8) . . ?
C14 C13 C17 121.4(8) . . ?
C14 C13 C12 119.6(8) . . ?
C28 C27 C26 119.9(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C44 119.4(9) . . ?
C44 C39 H39 120.3 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.3(10) . . ?
C43 C44 H44 119.8 . . ?
C36 C38 C38 119.3(6) . 4 ?
C36 C38 H38 120.3 . . ?
C38 C38 H38 120.3 4 . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(9) . . ?
C42 C41 H41 120.4 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.8(10) . . ?
C42 C43 H43 120.1 . . ?
C41 C42 C43 120.6(9) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 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 P1 C24 C29 80.8(6) . . . . ?
Ru1 P1 C24 C25 -92.3(5) . . . . ?
Ru1 P1 C18 C19 -7.4(6) . . . . ?
Ru1 P1 C18 C23 175.5(4) . . . . ?
Ru1 P1 C30 C31 47.3(5) . . . . ?
Ru1 P1 C30 C35 -142.8(5) . . . . ?
Ru1 N1 N4 C9 0.000(2) . . . . ?
Ru1 N1 C2 S1 180.000(1) . . . . ?
Ru1 N1 C2 N3 0.000(3) . . . . ?
Ru1 N2 C9 S2 180.000(1) . . . . ?
Ru1 N2 C9 N4 0.000(2) . . . . ?
Ru1 N2 C10 C15 180.000(2) . . . . ?
Ru1 N2 C10 C11 0.000(3) . . . . ?
P1 C24 C29 C28 -174.4(6) . . . . ?
P1 C24 C25 C26 174.2(5) . . . . ?
P1 C18 C19 C20 -177.9(5) . . . . ?
P1 C18 C23 C22 178.2(5) . . . . ?
P1 C30 C35 C34 -171.0(5) . . . . ?
S2 C15 C14 C13 180.000(2) . . . . ?
S1 C8 C7 C6 180.000(3) . . . . ?
N1 N4 C9 S2 180.000(2) . . . . ?
N1 N4 C9 N2 0.000(2) . . . . ?
N4 N1 C2 S1 0.000(2) . . . . ?
N4 N1 C2 N3 180.000(2) . . . . ?
N2 C10 C15 S2 0.000(2) . . . . ?
N2 C10 C15 C14 180.000(2) . . . . ?
N2 C10 C11 C12 180.000(2) . . . . ?
C9 S2 C15 C10 0.000(1) . . . . ?
C9 S2 C15 C14 180.000(2) . . . . ?
C9 N2 C10 C15 0.000(2) . . . . ?
C9 N2 C10 C11 180.000(2) . . . . ?
C3 N3 C2 S1 0.000(2) . . . . ?
C3 N3 C2 N1 180.000(2) . . . . ?
C3 C8 C7 C6 0.000(3) . . . . ?
C24 P1 C18 C19 -129.7(5) . . . . ?
C24 P1 C18 C23 53.1(5) . . . . ?
C24 P1 C30 C31 170.8(4) . . . . ?
C24 P1 C30 C35 -19.3(6) . . . . ?
C24 C29 C28 C27 0.8(12) . . . . ?
C24 C25 C26 C27 -0.3(11) . . . . ?
N3 C3 C8 S1 0.000(2) . . . . ?
N3 C3 C8 C7 180.000(2) . . . . ?
N3 C3 C4 C5 180.000(3) . . . . ?
C18 P1 C24 C29 -151.5(5) . . . . ?
C18 P1 C24 C25 35.4(6) . . . . ?
C18 P1 C30 C31 -81.9(5) . . . . ?
C18 P1 C30 C35 88.0(5) . . . . ?
C31 C30 C35 C34 -1.2(9) . . . . ?
C31 C32 C33 C34 0.6(10) . . . . ?
C30 P1 C24 C29 -47.3(6) . . . . ?
C30 P1 C24 C25 139.6(5) . . . . ?
C30 P1 C18 C19 121.2(5) . . . . ?
C30 P1 C18 C23 -56.0(5) . . . . ?
C30 C31 C32 C33 -1.9(9) . . . . ?
C30 C35 C34 C33 -0.1(11) . . . . ?
C10 N2 C9 S2 0.000(2) . . . . ?
C10 N2 C9 N4 180.000(2) . . . . ?
C10 C15 C14 C13 0.000(2) . . . . ?
C10 C11 C12 C13 0.000(3) . . . . ?
C29 C24 C25 C26 0.9(10) . . . . ?
C29 C28 C27 C26 -0.2(13) . . . . ?
C21 C20 C19 C18 -0.6(9) . . . . ?
C21 C22 C23 C18 0.3(9) . . . . ?
C19 C20 C21 C22 1.9(9) . . . . ?
C19 C18 C23 C22 0.9(9) . . . . ?
C25 C24 C29 C28 -1.2(10) . . . . ?
C25 C26 C27 C28 -0.1(12) . . . . ?
C15 S2 C9 N4 180.000(1) . . . . ?
C15 S2 C9 N2 0.000(1) . . . . ?
C15 C10 C11 C12 0.000(3) . . . . ?
C15 C14 C13 C17 180.000(2) . . . . ?
C15 C14 C13 C12 0.000(2) . . . . ?
C23 C18 C19 C20 -0.7(9) . . . . ?
C23 C22 C21 C20 -1.7(9) . . . . ?
C5 C6 C7 C8 0.000(4) . . . . ?
C32 C31 C30 P1 172.7(5) . . . . ?
C32 C31 C30 C35 2.2(9) . . . . ?
C35 C34 C33 C32 0.4(11) . . . . ?
C6 C5 C4 C3 0.000(4) . . . . ?
C2 S1 C8 C3 0.000(2) . . . . ?
C2 S1 C8 C7 180.000(3) . . . . ?
C2 N1 N4 C9 180.000(2) . . . . ?
C37 C37 C36 C38 0.1(11) 4 . . . ?
C37 C36 C38 C38 -0.1(11) . . . 4 ?
C8 S1 C2 N1 180.000(2) . . . . ?
C8 S1 C2 N3 0.000(2) . . . . ?
C8 C3 N3 C2 0.000(3) . . . . ?
C8 C3 C4 C5 0.000(4) . . . . ?
C4 C3 N3 C2 180.000(3) . . . . ?
C4 C3 C8 S1 180.000(2) . . . . ?
C4 C3 C8 C7 0.000(3) . . . . ?
C4 C5 C6 C7 0.000(4) . . . . ?
C4 C5 C6 C16 180.000(4) . . . . ?
C11 C10 C15 S2 180.000(2) . . . . ?
C11 C10 C15 C14 0.000(2) . . . . ?
C11 C12 C13 C17 180.000(2) . . . . ?
C11 C12 C13 C14 0.000(3) . . . . ?
C40 C39 C44 C43 0.6(14) . . . . ?
C40 C41 C42 C43 -1.1(14) . . . . ?
C16 C6 C7 C8 180.000(3) . . . . ?
C39 C40 C41 C42 0.3(13) . . . . ?
C39 C44 C43 C42 -1.4(15) . . . . ?
C44 C43 C42 C41 1.6(15) . . . . ?
C41 C40 C39 C44 0.0(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.595
####################################################################### 
# 
# 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_[3]ClO4
_database_code_depnum_ccdc_archive 'CCDC 2283067'
loop_
_audit_author_name
_audit_author_address
'Aditi Singh'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C55H42Cl4N6O5P2RuS2
_chemical_formula_moiety         'C51 H36 Cl3 N4 O P2 Ru S2, Cl O4, 2(C2 H3 N)'
_chemical_formula_sum            'C55 H42 Cl4 N6 O5 P2 Ru S2'
_chemical_formula_weight         1235.87
_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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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                   12.2190(5)
_cell_length_b                   12.8734(5)
_cell_length_c                   17.3515(6)
_cell_angle_alpha                98.711(3)
_cell_angle_beta                 91.236(3)
_cell_angle_gamma                94.357(3)
_cell_volume                     2688.60(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18332
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.4000
_cell_measurement_theta_min      1.8680
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57111
_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 brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            121750
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  19.88   0.70    2.00  15.81  -9.84 -59.25    --   514
  2  ω    -65.46   0.34   0.70    2.00    --  -19.34  94.56 145.16   94
  3  ω    -60.89   0.01   0.70    2.00    --  -14.77  94.56 -34.84   87
  4  ω   -100.81  15.39   0.70    2.00    --   -9.84 -59.25 -51.92  166
  5  ω   -100.81  15.39   0.70    2.00    --   -9.84 -59.25 164.08  166
  6  ω    -65.46   0.34   0.70    2.00    --  -19.34  94.56  73.16   94
  7  φ   -349.53  10.27   0.70    2.00   6.61  -9.84 -31.50    --   514
  8  ω    -65.46   0.34   0.70    2.00    --  -19.34  94.56   1.16   94
  9  φ    -10.27 349.53   0.70    2.00  81.02  -9.84  31.50    --   514
 10  ω    -51.04   0.06   0.70    2.00    --   -4.92  94.56 -34.84   73
;
_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      -0.0405168000
_diffrn_orient_matrix_UB_12      0.0280765000
_diffrn_orient_matrix_UB_13      0.0209563000
_diffrn_orient_matrix_UB_21      0.0157126000
_diffrn_orient_matrix_UB_22      -0.0198481000
_diffrn_orient_matrix_UB_23      0.0342157000
_diffrn_orient_matrix_UB_31      0.0387886000
_diffrn_orient_matrix_UB_32      0.0441017000
_diffrn_orient_matrix_UB_33      0.0101153000
_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                7854
_reflns_number_total             9466
_reflns_odcompleteness_completeness 80.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.87
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0464
_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)+(0.0368P)²+7.5639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1177
_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 Aromatic/amide H refined with riding coordinates:
 C14(H14), C29(H29), C12(H12), C11(H11), C38(H38), C39(H39), C23(H23),
 C24(H24), C5(H5), C27(H27), C33(H33), C25(H25), C26(H26), C51(H51), C37(H37),
 C30(H30), C31(H31), C32(H32), C44(H44), C45(H45), C36(H36), C35(H35), C7(H7),
 C4(H4), C43(H43), C19(H19), C47(H47), C50(H50), C41(H41), C17(H17), C18(H18),
 C48(H48), C42(H42), C49(H49), C21(H21), C20(H20)
2.b Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C53(H53A,H53B,H53C)
;
_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 0.54599(3) 0.76849(2) 0.81378(2) 0.01839(10) Uani 1 1 d . . . . .
S2 S 0.51139(9) 0.97567(8) 0.62667(6) 0.0249(2) Uani 1 1 d . . . . .
S1 S 0.59110(9) 0.57848(8) 0.56567(6) 0.0256(2) Uani 1 1 d . . . . .
Cl1 Cl 0.51750(9) 0.85246(8) 0.94450(5) 0.0259(2) Uani 1 1 d . . . . .
P2 P 0.73933(8) 0.82479(8) 0.83321(6) 0.0217(2) Uani 1 1 d . . . . .
P1 P 0.34938(8) 0.72332(8) 0.80724(6) 0.0207(2) Uani 1 1 d . . . . .
Cl4 Cl 0.71462(10) 0.87213(9) 0.47378(7) 0.0354(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69133(10) 0.16525(9) 0.49736(8) 0.0422(3) Uani 1 1 d . . . . .
Cl3 Cl 0.41290(11) 1.34240(8) 0.80840(7) 0.0406(3) Uani 1 1 d . . . . .
O1 O 0.5844(3) 0.5684(2) 0.87753(17) 0.0335(7) Uani 1 1 d . . . . .
N4 N 0.5523(3) 0.7788(3) 0.64751(19) 0.0218(7) Uani 1 1 d . . . . .
N1 N 0.5648(3) 0.7176(2) 0.69993(19) 0.0203(7) Uani 1 1 d . . . . .
N3 N 0.6217(3) 0.5505(2) 0.71038(19) 0.0233(7) Uani 1 1 d . . . . .
O4 O 0.7527(3) 0.9170(3) 0.5517(2) 0.0474(9) Uani 1 1 d . . . . .
N2 N 0.5190(3) 0.9012(2) 0.75819(18) 0.0181(7) Uani 1 1 d . . . . .
O3 O 0.5976(3) 0.8664(3) 0.4687(2) 0.0539(10) Uani 1 1 d . . . . .
O2 O 0.7576(4) 0.9387(3) 0.4207(2) 0.0630(12) Uani 1 1 d . . . . .
C14 C 0.4601(3) 1.1620(3) 0.7192(2) 0.0250(9) Uani 1 1 d . . . . .
H14 H 0.454751 1.197272 0.675176 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5291(3) 0.8771(3) 0.6813(2) 0.0207(8) Uani 1 1 d . . . . .
C29 C 0.3544(3) 0.5401(3) 0.7042(2) 0.0262(9) Uani 1 1 d . . . . .
H29 H 0.415355 0.530451 0.736579 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2736(3) 0.8396(3) 0.8094(2) 0.0239(9) Uani 1 1 d . . . . .
O5 O 0.7515(4) 0.7693(3) 0.4542(3) 0.0664(12) Uani 1 1 d . . . . .
C28 C 0.3002(3) 0.6322(3) 0.7200(2) 0.0246(9) Uani 1 1 d . . . . .
C10 C 0.4936(3) 1.0050(3) 0.7774(2) 0.0204(8) Uani 1 1 d . . . . .
C12 C 0.4461(3) 1.1596(3) 0.8587(2) 0.0255(9) Uani 1 1 d . . . . .
H12 H 0.430868 1.195947 0.908654 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4715(3) 1.0563(3) 0.8509(2) 0.0232(9) Uani 1 1 d . . . . .
H11 H 0.473787 1.020800 0.894995 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6736(4) 0.2804(3) 0.5606(3) 0.0322(10) Uani 1 1 d . . . . .
C34 C 0.8114(3) 0.8069(3) 0.9230(2) 0.0264(9) Uani 1 1 d . . . . .
C38 C 0.8280(4) 0.7289(3) 1.0395(3) 0.0335(10) Uani 1 1 d . . . . .
H38 H 0.796111 0.688855 1.076136 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7694(3) 0.9654(3) 0.8313(3) 0.0284(10) Uani 1 1 d . . . . .
C46 C 0.8170(3) 0.7495(3) 0.7590(2) 0.0266(9) Uani 1 1 d . . . . .
C39 C 0.7652(4) 0.7501(3) 0.9780(2) 0.0277(9) Uani 1 1 d . . . . .
H39 H 0.689589 0.725852 0.972917 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2356(3) 0.8879(3) 0.8799(3) 0.0272(9) Uani 1 1 d . . . . .
H23 H 0.246049 0.857652 0.925888 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5933(3) 0.6170(3) 0.6663(2) 0.0221(9) Uani 1 1 d . . . . .
C15 C 0.4860(3) 1.0575(3) 0.7120(2) 0.0206(8) Uani 1 1 d . . . . .
C24 C 0.1825(4) 0.9800(3) 0.8835(3) 0.0348(11) Uani 1 1 d . . . . .
H24 H 0.157169 1.012792 0.931890 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6898(4) 0.2790(3) 0.6406(3) 0.0345(11) Uani 1 1 d . . . . .
H5 H 0.711088 0.217191 0.658654 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2603(3) 0.8869(3) 0.7431(3) 0.0279(9) Uani 1 1 d . . . . .
H27 H 0.288522 0.856399 0.695013 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2102(4) 0.6442(4) 0.6727(3) 0.0316(10) Uani 1 1 d . . . . .
H33 H 0.171202 0.705634 0.682986 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1664(4) 1.0239(4) 0.8165(3) 0.0362(11) Uani 1 1 d . . . . .
H25 H 0.127852 1.085629 0.818669 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2061(4) 0.9784(3) 0.7467(3) 0.0336(10) Uani 1 1 d . . . . .
H26 H 0.196372 1.009580 0.701045 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2877(4) 0.6568(3) 0.8844(2) 0.0268(9) Uani 1 1 d . . . . .
C51 C 0.8671(4) 0.6616(4) 0.7760(3) 0.0380(11) Uani 1 1 d . . . . .
H51 H 0.873304 0.649091 0.828436 0.046 Uiso 1 1 calc R U . . .
C37 C 0.9376(4) 0.7658(4) 1.0482(3) 0.0372(11) Uani 1 1 d . . . . .
H37 H 0.981031 0.750315 1.090435 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6430(3) 0.4575(3) 0.6646(2) 0.0249(9) Uani 1 1 d . . . . .
C30 C 0.3211(4) 0.4623(3) 0.6420(3) 0.0286(10) Uani 1 1 d . . . . .
H30 H 0.358823 0.400055 0.631801 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2322(4) 0.4763(3) 0.5948(3) 0.0331(10) Uani 1 1 d . . . . .
H31 H 0.209000 0.423889 0.551801 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1774(4) 0.5666(4) 0.6104(3) 0.0354(11) Uani 1 1 d . . . . .
H32 H 0.116296 0.575682 0.577972 0.042 Uiso 1 1 calc R U . . .
C1 C 0.5714(3) 0.6423(3) 0.8504(2) 0.0236(9) Uani 1 1 d . . . . .
C44 C 0.7415(4) 1.1419(4) 0.8934(3) 0.0400(12) Uani 1 1 d . . . . .
H44 H 0.711474 1.187758 0.934261 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6286(3) 0.4567(3) 0.5832(2) 0.0253(9) Uani 1 1 d . . . . .
C45 C 0.7268(4) 1.0335(3) 0.8907(3) 0.0332(10) Uani 1 1 d . . . . .
H45 H 0.686716 1.005475 0.930152 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4425(4) 1.2115(3) 0.7935(2) 0.0263(9) Uani 1 1 d . . . . .
C36 C 0.9839(4) 0.8251(4) 0.9954(3) 0.0366(11) Uani 1 1 d . . . . .
H36 H 1.058821 0.851567 1.002061 0.044 Uiso 1 1 calc R U . . .
C35 C 0.9217(4) 0.8462(4) 0.9328(3) 0.0323(10) Uani 1 1 d . . . . .
H35 H 0.953628 0.887132 0.896625 0.039 Uiso 1 1 calc R U . . .
N5 N 0.9640(4) 0.3318(4) 0.5498(3) 0.0625(14) Uani 1 1 d . . . . .
C7 C 0.6442(3) 0.3667(3) 0.5301(3) 0.0294(10) Uani 1 1 d . . . . .
H7 H 0.634864 0.365370 0.475445 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6745(4) 0.3681(3) 0.6929(3) 0.0330(10) Uani 1 1 d . . . . .
H4 H 0.685374 0.368655 0.747340 0.040 Uiso 1 1 calc R U . . .
C43 C 0.8004(4) 1.1823(4) 0.8361(3) 0.0472(14) Uani 1 1 d . . . . .
H43 H 0.809661 1.256432 0.836831 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1847(5) 0.5574(4) 0.9976(3) 0.0525(15) Uani 1 1 d . . . . .
H19 H 0.149270 0.523067 1.036116 0.063 Uiso 1 1 calc R U . . .
C47 C 0.8104(4) 0.7674(4) 0.6815(3) 0.0355(11) Uani 1 1 d . . . . .
H47 H 0.777306 0.827443 0.668999 0.043 Uiso 1 1 calc R U . . .
C50 C 0.9078(4) 0.5923(4) 0.7164(4) 0.0502(14) Uani 1 1 d . . . . .
H50 H 0.941298 0.532065 0.728132 0.060 Uiso 1 1 calc R U . . .
C41 C 0.8305(4) 1.0074(4) 0.7751(3) 0.0424(12) Uani 1 1 d . . . . .
H41 H 0.861875 0.962070 0.734555 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3472(4) 0.6387(3) 0.9496(3) 0.0342(11) Uani 1 1 d . . . . .
H17 H 0.423284 0.660499 0.955624 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2948(5) 0.5882(4) 1.0061(3) 0.0458(13) Uani 1 1 d . . . . .
H18 H 0.335488 0.575299 1.050456 0.055 Uiso 1 1 calc R U . . .
C48 C 0.8523(4) 0.6972(5) 0.6230(3) 0.0468(14) Uani 1 1 d . . . . .
H48 H 0.847844 0.709379 0.570402 0.056 Uiso 1 1 calc R U . . .
C42 C 0.8452(5) 1.1163(4) 0.7785(4) 0.0529(15) Uani 1 1 d . . . . .
H42 H 0.887190 1.144999 0.740145 0.064 Uiso 1 1 calc R U . . .
C49 C 0.9001(4) 0.6103(5) 0.6406(3) 0.0529(15) Uani 1 1 d . . . . .
H49 H 0.927918 0.562225 0.600153 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1771(4) 0.6244(4) 0.8769(3) 0.0453(13) Uani 1 1 d . . . . .
H21 H 0.135886 0.635490 0.832198 0.054 Uiso 1 1 calc R U . . .
N6 N 1.0053(7) 0.6234(5) 0.2027(4) 0.093(2) Uani 1 1 d . . . . .
C20 C 0.1258(5) 0.5760(4) 0.9337(4) 0.0548(15) Uani 1 1 d . . . . .
H20 H 0.049321 0.555521 0.928426 0.066 Uiso 1 1 calc R U . . .
C54 C 0.9440(8) 0.6699(6) 0.2423(5) 0.074(2) Uani 1 1 d . . . . .
C52 C 0.9666(5) 0.2480(6) 0.5274(5) 0.0714(19) Uani 1 1 d . . . . .
C55 C 0.8712(7) 0.7288(8) 0.2907(5) 0.104(3) Uani 1 1 d . . . . .
H55A H 0.799084 0.724058 0.263997 0.156 Uiso 1 1 calc R U . . .
H55B H 0.900394 0.802780 0.301702 0.156 Uiso 1 1 calc R U . . .
H55C H 0.863881 0.700335 0.339746 0.156 Uiso 1 1 calc R U . . .
C53 C 0.9704(6) 0.1352(6) 0.4964(9) 0.181(7) Uani 1 1 d . . . . .
H53A H 0.942724 0.121744 0.442095 0.272 Uiso 1 1 calc R U . . .
H53B H 0.924626 0.092884 0.527681 0.272 Uiso 1 1 calc R U . . .
H53C H 1.046350 0.116070 0.498869 0.272 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 2.4049(10) . ?
Ru1 P2 2.4191(11) . ?
Ru1 P1 2.4245(11) . ?
Ru1 N1 2.009(3) . ?
Ru1 N2 2.128(3) . ?
Ru1 C1 1.876(4) . ?
S2 C9 1.719(4) . ?
S2 C15 1.731(4) . ?
S1 C2 1.741(4) . ?
S1 C8 1.735(4) . ?
P2 C34 1.827(4) . ?
P2 C40 1.825(4) . ?
P2 C46 1.820(4) . ?
P1 C22 1.815(4) . ?
P1 C28 1.828(4) . ?
P1 C16 1.840(4) . ?
Cl4 O4 1.440(4) . ?
Cl4 O3 1.426(4) . ?
Cl4 O2 1.432(4) . ?
Cl4 O5 1.425(4) . ?
Cl2 C6 1.736(4) . ?
Cl3 C13 1.733(4) . ?
O1 C1 1.143(5) . ?
N4 N1 1.304(5) . ?
N4 C9 1.365(5) . ?
N1 C2 1.409(5) . ?
N3 C2 1.292(5) . ?
N3 C3 1.379(5) . ?
N2 C9 1.334(5) . ?
N2 C10 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C14 C13 1.378(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.397(6) . ?
C29 C30 1.388(6) . ?
C22 C23 1.392(6) . ?
C22 C27 1.394(6) . ?
C28 C33 1.391(6) . ?
C10 C11 1.387(6) . ?
C10 C15 1.410(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.376(6) . ?
C12 C13 1.399(6) . ?
C11 H11 0.9500 . ?
C6 C5 1.401(7) . ?
C6 C7 1.369(6) . ?
C34 C39 1.390(6) . ?
C34 C35 1.400(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(6) . ?
C38 C37 1.383(7) . ?
C40 C45 1.386(6) . ?
C40 C41 1.389(6) . ?
C46 C51 1.393(6) . ?
C46 C47 1.400(6) . ?
C39 H39 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(7) . ?
C26 H26 0.9500 . ?
C16 C17 1.389(6) . ?
C16 C21 1.382(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.387(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.383(7) . ?
C3 C8 1.418(6) . ?
C3 C4 1.394(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.386(6) . ?
C44 C43 1.382(8) . ?
C8 C7 1.395(6) . ?
C45 H45 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.384(6) . ?
C35 H35 0.9500 . ?
N5 C52 1.092(8) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.364(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.372(8) . ?
C19 C20 1.371(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.371(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(6) . ?
C18 H18 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.372(8) . ?
C42 H42 0.9500 . ?
C49 H49 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.380(7) . ?
N6 C54 1.164(10) . ?
C20 H20 0.9500 . ?
C54 C55 1.420(12) . ?
C52 C53 1.475(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
Cl1 Ru1 P2 88.68(4) . . ?
Cl1 Ru1 P1 85.40(4) . . ?
P2 Ru1 P1 174.03(4) . . ?
N1 Ru1 Cl1 171.93(10) . . ?
N1 Ru1 P2 91.68(9) . . ?
N1 Ru1 P1 94.06(9) . . ?
N1 Ru1 N2 75.50(12) . . ?
N2 Ru1 Cl1 96.44(9) . . ?
N2 Ru1 P2 90.95(9) . . ?
N2 Ru1 P1 88.89(9) . . ?
C1 Ru1 Cl1 90.61(12) . . ?
C1 Ru1 P2 89.70(12) . . ?
C1 Ru1 P1 91.19(12) . . ?
C1 Ru1 N1 97.46(15) . . ?
C1 Ru1 N2 172.94(14) . . ?
C9 S2 C15 88.36(19) . . ?
C8 S1 C2 87.58(19) . . ?
C34 P2 Ru1 119.66(14) . . ?
C40 P2 Ru1 113.14(14) . . ?
C40 P2 C34 102.11(19) . . ?
C46 P2 Ru1 109.59(13) . . ?
C46 P2 C34 101.98(19) . . ?
C46 P2 C40 109.5(2) . . ?
C22 P1 Ru1 111.47(13) . . ?
C22 P1 C28 106.62(19) . . ?
C22 P1 C16 103.50(19) . . ?
C28 P1 Ru1 114.30(13) . . ?
C28 P1 C16 100.99(19) . . ?
C16 P1 Ru1 118.62(15) . . ?
O3 Cl4 O4 109.8(2) . . ?
O3 Cl4 O2 108.9(3) . . ?
O2 Cl4 O4 108.7(2) . . ?
O5 Cl4 O4 109.8(2) . . ?
O5 Cl4 O3 109.8(3) . . ?
O5 Cl4 O2 109.7(3) . . ?
N1 N4 C9 111.0(3) . . ?
N4 N1 Ru1 121.5(2) . . ?
N4 N1 C2 111.8(3) . . ?
C2 N1 Ru1 126.7(3) . . ?
C2 N3 C3 109.5(3) . . ?
C9 N2 Ru1 110.3(2) . . ?
C9 N2 C10 110.3(3) . . ?
C10 N2 Ru1 139.4(3) . . ?
C15 C14 H14 121.7 . . ?
C13 C14 H14 121.7 . . ?
C13 C14 C15 116.6(4) . . ?
N4 C9 S2 121.5(3) . . ?
N2 C9 S2 116.8(3) . . ?
N2 C9 N4 121.7(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.3(4) . . ?
C23 C22 P1 119.6(3) . . ?
C23 C22 C27 118.8(4) . . ?
C27 C22 P1 121.4(3) . . ?
C29 C28 P1 115.8(3) . . ?
C33 C28 P1 125.5(3) . . ?
C33 C28 C29 118.5(4) . . ?
N2 C10 C15 113.1(3) . . ?
C11 C10 N2 126.8(4) . . ?
C11 C10 C15 120.0(4) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
C5 C6 Cl2 117.5(3) . . ?
C7 C6 Cl2 118.7(4) . . ?
C7 C6 C5 123.7(4) . . ?
C39 C34 P2 123.5(3) . . ?
C39 C34 C35 119.3(4) . . ?
C35 C34 P2 117.0(3) . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C45 C40 P2 116.3(3) . . ?
C45 C40 C41 118.9(4) . . ?
C41 C40 P2 124.8(4) . . ?
C51 C46 P2 119.7(3) . . ?
C51 C46 C47 119.1(4) . . ?
C47 C46 P2 120.2(3) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
N1 C2 S1 121.7(3) . . ?
N3 C2 S1 118.2(3) . . ?
N3 C2 N1 120.1(3) . . ?
C14 C15 S2 126.9(3) . . ?
C14 C15 C10 121.7(4) . . ?
C10 C15 S2 111.4(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.5(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C17 C16 P1 123.0(3) . . ?
C21 C16 P1 118.0(4) . . ?
C21 C16 C17 119.0(4) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
N3 C3 C8 114.8(4) . . ?
N3 C3 C4 124.9(4) . . ?
C4 C3 C8 120.3(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.5 . . ?
O1 C1 Ru1 175.3(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(5) . . ?
C3 C8 S1 109.9(3) . . ?
C7 C8 S1 129.1(4) . . ?
C7 C8 C3 121.0(4) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.2(5) . . ?
C44 C45 H45 119.4 . . ?
C14 C13 Cl3 119.8(3) . . ?
C14 C13 C12 122.5(4) . . ?
C12 C13 Cl3 117.7(3) . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.3(4) . . ?
C35 C36 H36 119.9 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
C6 C7 C8 116.7(4) . . ?
C6 C7 H7 121.7 . . ?
C8 C7 H7 121.7 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.1(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.4(5) . . ?
C49 C50 H50 119.8 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(5) . . ?
C42 C41 H41 120.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(5) . . ?
C49 C48 H48 119.8 . . ?
C43 C42 C41 121.0(5) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C50 C49 C48 120.4(5) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N6 C54 C55 178.6(8) . . ?
N5 C52 C53 179.4(10) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 P2 C34 C39 8.5(4) . . . . ?
Ru1 P2 C34 C35 -176.6(3) . . . . ?
Ru1 P2 C40 C45 65.0(4) . . . . ?
Ru1 P2 C40 C41 -114.6(4) . . . . ?
Ru1 P2 C46 C51 -97.1(3) . . . . ?
Ru1 P2 C46 C47 71.4(4) . . . . ?
Ru1 P1 C22 C23 -95.9(3) . . . . ?
Ru1 P1 C22 C27 78.8(3) . . . . ?
Ru1 P1 C28 C29 51.7(3) . . . . ?
Ru1 P1 C28 C33 -132.9(3) . . . . ?
Ru1 P1 C16 C17 5.2(4) . . . . ?
Ru1 P1 C16 C21 -175.2(3) . . . . ?
Ru1 N1 C2 S1 172.32(19) . . . . ?
Ru1 N1 C2 N3 -7.4(5) . . . . ?
Ru1 N2 C9 S2 -179.30(19) . . . . ?
Ru1 N2 C9 N4 0.7(5) . . . . ?
Ru1 N2 C10 C11 -3.2(7) . . . . ?
Ru1 N2 C10 C15 179.9(3) . . . . ?
S1 C8 C7 C6 -179.7(3) . . . . ?
P2 C34 C39 C38 172.1(3) . . . . ?
P2 C34 C35 C36 -173.0(4) . . . . ?
P2 C40 C45 C44 -177.9(4) . . . . ?
P2 C40 C41 C42 178.1(4) . . . . ?
P2 C46 C51 C50 167.5(4) . . . . ?
P2 C46 C47 C48 -167.8(4) . . . . ?
P1 C22 C23 C24 176.6(3) . . . . ?
P1 C22 C27 C26 -177.2(3) . . . . ?
P1 C28 C33 C32 -176.5(3) . . . . ?
P1 C16 C17 C18 179.6(4) . . . . ?
P1 C16 C21 C20 -178.7(4) . . . . ?
Cl2 C6 C5 C4 -178.8(3) . . . . ?
Cl2 C6 C7 C8 178.7(3) . . . . ?
N4 N1 C2 S1 -8.5(5) . . . . ?
N4 N1 C2 N3 171.8(3) . . . . ?
N1 N4 C9 S2 178.5(3) . . . . ?
N1 N4 C9 N2 -1.6(5) . . . . ?
N3 C3 C8 S1 1.7(5) . . . . ?
N3 C3 C8 C7 -178.1(4) . . . . ?
N3 C3 C4 C5 177.9(4) . . . . ?
N2 C10 C11 C12 -179.0(4) . . . . ?
N2 C10 C15 S2 -0.2(4) . . . . ?
N2 C10 C15 C14 179.2(4) . . . . ?
C9 S2 C15 C14 -178.8(4) . . . . ?
C9 S2 C15 C10 0.6(3) . . . . ?
C9 N4 N1 Ru1 1.7(4) . . . . ?
C9 N4 N1 C2 -177.6(3) . . . . ?
C9 N2 C10 C11 176.4(4) . . . . ?
C9 N2 C10 C15 -0.4(5) . . . . ?
C29 C28 C33 C32 -1.2(6) . . . . ?
C29 C30 C31 C32 -0.5(7) . . . . ?
C22 P1 C28 C29 175.3(3) . . . . ?
C22 P1 C28 C33 -9.3(4) . . . . ?
C22 P1 C16 C17 -118.8(4) . . . . ?
C22 P1 C16 C21 60.7(4) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C22 C27 C26 C25 1.0(7) . . . . ?
C28 P1 C22 C23 138.8(3) . . . . ?
C28 P1 C22 C27 -46.6(4) . . . . ?
C28 P1 C16 C17 130.9(4) . . . . ?
C28 P1 C16 C21 -49.5(4) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C28 C33 C32 C31 0.6(7) . . . . ?
C10 N2 C9 S2 0.9(4) . . . . ?
C10 N2 C9 N4 -179.0(3) . . . . ?
C11 C10 C15 S2 -177.3(3) . . . . ?
C11 C10 C15 C14 2.1(6) . . . . ?
C11 C12 C13 Cl3 -178.6(3) . . . . ?
C11 C12 C13 C14 2.2(7) . . . . ?
C6 C5 C4 C3 0.2(7) . . . . ?
C34 P2 C40 C45 -65.0(4) . . . . ?
C34 P2 C40 C41 115.4(4) . . . . ?
C34 P2 C46 C51 30.7(4) . . . . ?
C34 P2 C46 C47 -160.8(3) . . . . ?
C38 C37 C36 C35 -1.3(7) . . . . ?
C40 P2 C34 C39 134.2(4) . . . . ?
C40 P2 C34 C35 -50.8(4) . . . . ?
C40 P2 C46 C51 138.3(4) . . . . ?
C40 P2 C46 C47 -53.2(4) . . . . ?
C40 C41 C42 C43 -0.2(8) . . . . ?
C46 P2 C34 C39 -112.6(4) . . . . ?
C46 P2 C34 C35 62.4(4) . . . . ?
C46 P2 C40 C45 -172.5(3) . . . . ?
C46 P2 C40 C41 7.9(5) . . . . ?
C46 C51 C50 C49 0.6(8) . . . . ?
C46 C47 C48 C49 0.1(7) . . . . ?
C39 C34 C35 C36 2.1(6) . . . . ?
C39 C38 C37 C36 0.7(7) . . . . ?
C23 C22 C27 C26 -2.6(6) . . . . ?
C23 C24 C25 C26 -2.1(7) . . . . ?
C2 S1 C8 C3 -1.9(3) . . . . ?
C2 S1 C8 C7 178.0(4) . . . . ?
C2 N3 C3 C8 -0.4(5) . . . . ?
C2 N3 C3 C4 -179.3(4) . . . . ?
C15 S2 C9 N4 179.1(3) . . . . ?
C15 S2 C9 N2 -0.9(3) . . . . ?
C15 C14 C13 Cl3 178.5(3) . . . . ?
C15 C14 C13 C12 -2.4(6) . . . . ?
C15 C10 C11 C12 -2.3(6) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C27 C22 C23 C24 1.9(6) . . . . ?
C16 P1 C22 C23 32.7(4) . . . . ?
C16 P1 C22 C27 -152.6(3) . . . . ?
C16 P1 C28 C29 -76.8(3) . . . . ?
C16 P1 C28 C33 98.5(4) . . . . ?
C16 C17 C18 C19 -0.5(7) . . . . ?
C16 C21 C20 C19 -1.4(9) . . . . ?
C51 C46 C47 C48 0.8(6) . . . . ?
C51 C50 C49 C48 0.3(8) . . . . ?
C37 C38 C39 C34 1.3(7) . . . . ?
C37 C36 C35 C34 -0.1(7) . . . . ?
C3 N3 C2 S1 -1.2(5) . . . . ?
C3 N3 C2 N1 178.5(3) . . . . ?
C3 C8 C7 C6 0.1(6) . . . . ?
C30 C29 C28 P1 176.7(3) . . . . ?
C30 C29 C28 C33 0.9(6) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C44 C43 C42 C41 1.6(8) . . . . ?
C8 S1 C2 N1 -177.8(3) . . . . ?
C8 S1 C2 N3 1.9(3) . . . . ?
C8 C3 C4 C5 -1.0(7) . . . . ?
C45 C40 C41 C42 -1.5(7) . . . . ?
C45 C44 C43 C42 -1.3(8) . . . . ?
C13 C14 C15 S2 179.5(3) . . . . ?
C13 C14 C15 C10 0.2(6) . . . . ?
C13 C12 C11 C10 0.2(6) . . . . ?
C35 C34 C39 C38 -2.7(6) . . . . ?
C7 C6 C5 C4 0.8(7) . . . . ?
C4 C3 C8 S1 -179.3(3) . . . . ?
C4 C3 C8 C7 0.9(6) . . . . ?
C43 C44 C45 C40 -0.4(7) . . . . ?
C47 C46 C51 C50 -1.1(7) . . . . ?
C47 C48 C49 C50 -0.6(8) . . . . ?
C41 C40 C45 C44 1.8(7) . . . . ?
C17 C16 C21 C20 0.9(7) . . . . ?
C18 C19 C20 C21 1.0(9) . . . . ?
C21 C16 C17 C18 0.0(7) . . . . ?
C20 C19 C18 C17 0.0(8) . . . . ?

_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 1.769
_oxdiff_exptl_absorpt_empirical_full_min 0.581
####################################################################### 
# 
# 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_[1]ClO4
_database_code_depnum_ccdc_archive 'CCDC 2283068'
loop_
_audit_author_name
_audit_author_address
'Aditi Singh'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C51H38Cl2N4O5P2RuS2
_chemical_formula_moiety         'C51 H38 Cl N4 O P2 Ru S2, 0.8(Cl O4)'
_chemical_formula_sum            'C51 H38 Cl1.80 N4 O4.20 P2 Ru S2'
_chemical_formula_weight         1064.99
_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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   19.4970(3)
_cell_length_b                   14.2023(2)
_cell_length_c                   32.8171(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9087.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40908
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.9370
_cell_measurement_theta_min      1.6210
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45731
_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 pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4338
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1580
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            390312
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.622
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.80    2.00  15.81  -9.84 -59.25    --   450
  2  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56 145.16   82
  3  ω    -60.88  -0.08   0.80    2.00    --  -14.77  94.56 -34.84   76
  4  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 -51.92  145
  5  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 164.08  145
  6  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56  73.16   82
  7  φ   -349.73  10.27   0.80    2.00   6.61  -9.84 -31.50    --   450
  8  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56   1.16   82
  9  φ    -10.27 349.73   0.80    2.00  81.02  -9.84  31.50    --   450
 10  ω    -51.04   0.16   0.80    2.00    --   -4.92  94.56 -34.84   64
;
_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      0.0047685000
_diffrn_orient_matrix_UB_12      0.0279876000
_diffrn_orient_matrix_UB_13      -0.0176828000
_diffrn_orient_matrix_UB_21      0.0355551000
_diffrn_orient_matrix_UB_22      0.0032448000
_diffrn_orient_matrix_UB_23      0.0043387000
_diffrn_orient_matrix_UB_31      0.0060245000
_diffrn_orient_matrix_UB_32      -0.0412475000
_diffrn_orient_matrix_UB_33      -0.0116443000
_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                6682
_reflns_number_total             8003
_reflns_odcompleteness_completeness 89.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.91
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.065
_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)+(0.0421P)²+17.3334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl2(0.8) O3(0.8) O2(0.8) O4(0.8) O5(0.8)
3.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C7(H7), C44(H44), C47(H47), C51(H51), C39(H39), C11(H11), C12(H12),
 C37(H37), C38(H38), C48(H48), C17(H17), C6(H6), C41(H41), C13(H13), C14(H14),
 C30(H30), C5(H5), C49(H49), C4(H4), C33(H33), C50(H50), C21(H21), C43(H43),
 C27(H27), C29(H29), C36(H36), C35(H35), C26(H26), C31(H31), C18(H18), C23(H23),
  C20(H20), C42(H42), C32(H32), C19(H19), C25(H25), C24(H24)
;
_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 0.45774(2) 0.45351(2) 0.34992(2) 0.02234(9) Uani 1 1 d . . . . .
Cl1 Cl 0.33776(4) 0.45694(6) 0.33097(3) 0.0324(2) Uani 1 1 d . . . . .
S1 S 0.68708(4) 0.43021(6) 0.39188(3) 0.0287(2) Uani 1 1 d . . . . .
S2 S 0.52907(5) 0.69853(6) 0.42840(3) 0.0308(2) Uani 1 1 d . . . . .
P2 P 0.43001(4) 0.34726(6) 0.40622(3) 0.02417(19) Uani 1 1 d . . . . .
P1 P 0.47986(5) 0.55083(6) 0.29061(3) 0.0261(2) Uani 1 1 d . . . . .
Cl2 Cl 0.58962(7) 0.95318(9) 0.46102(4) 0.0478(3) Uani 0.8 1 d . . P . .
O1 O 0.48092(12) 0.28601(16) 0.29578(7) 0.0316(6) Uani 1 1 d . . . . .
N4 N 0.57119(14) 0.53935(18) 0.39371(8) 0.0242(6) Uani 1 1 d . . . . .
N2 N 0.45424(13) 0.58070(18) 0.38673(8) 0.0238(6) Uani 1 1 d . . . . .
N1 N 0.55420(14) 0.46708(18) 0.37110(8) 0.0247(6) Uani 1 1 d . . . . .
N3 N 0.60364(14) 0.32492(19) 0.34914(8) 0.0267(6) Uani 1 1 d . . . . .
C9 C 0.51722(17) 0.5976(2) 0.40057(10) 0.0257(7) Uani 1 1 d . . . . .
C3 C 0.66363(17) 0.2750(2) 0.35347(10) 0.0273(7) Uani 1 1 d . . . . .
C40 C 0.36729(18) 0.3850(2) 0.44433(10) 0.0292(8) Uani 1 1 d . . . . .
C8 C 0.71534(17) 0.3208(2) 0.37576(10) 0.0278(7) Uani 1 1 d . . . . .
C46 C 0.50606(17) 0.3275(2) 0.43701(10) 0.0255(7) Uani 1 1 d . . . . .
C45 C 0.32229(17) 0.4591(2) 0.43705(11) 0.0306(8) Uani 1 1 d . . . . .
H45 H 0.323236 0.490773 0.411558 0.037 Uiso 1 1 calc R U . . .
C7 C 0.77766(19) 0.2763(3) 0.38411(11) 0.0353(9) Uani 1 1 d . . . . .
H7 H 0.813248 0.307482 0.398541 0.042 Uiso 1 1 calc R U . . .
C44 C 0.27610(18) 0.4870(3) 0.46676(12) 0.0378(9) Uani 1 1 d . . . . .
H44 H 0.246364 0.538725 0.461695 0.045 Uiso 1 1 calc R U . . .
C47 C 0.55017(18) 0.2511(3) 0.43151(11) 0.0331(8) Uani 1 1 d . . . . .
H47 H 0.538822 0.203287 0.412430 0.040 Uiso 1 1 calc R U . . .
C51 C 0.52468(18) 0.3977(3) 0.46501(10) 0.0318(8) Uani 1 1 d . . . . .
H51 H 0.495167 0.449966 0.469301 0.038 Uiso 1 1 calc R U . . .
C22 C 0.43933(19) 0.6660(2) 0.29368(11) 0.0311(8) Uani 1 1 d . . . . .
C16 C 0.45377(18) 0.5071(2) 0.24011(11) 0.0300(8) Uani 1 1 d . . . . .
C39 C 0.36162(19) 0.2155(3) 0.35690(11) 0.0324(8) Uani 1 1 d . . . . .
H39 H 0.355187 0.265947 0.338276 0.039 Uiso 1 1 calc R U . . .
C11 C 0.34193(18) 0.6643(2) 0.38761(12) 0.0342(8) Uani 1 1 d . . . . .
H11 H 0.319269 0.618601 0.371334 0.041 Uiso 1 1 calc R U . . .
C12 C 0.30749(19) 0.7423(3) 0.40165(12) 0.0397(9) Uani 1 1 d . . . . .
H12 H 0.260438 0.750114 0.394922 0.048 Uiso 1 1 calc R U . . .
C37 C 0.3420(2) 0.0539(3) 0.37498(13) 0.0403(9) Uani 1 1 d . . . . .
H37 H 0.322749 -0.005850 0.368860 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3335(2) 0.1274(3) 0.34866(12) 0.0419(10) Uani 1 1 d . . . . .
H38 H 0.307908 0.118320 0.324327 0.050 Uiso 1 1 calc R U . . .
C48 C 0.61062(19) 0.2446(3) 0.45379(12) 0.0414(10) Uani 1 1 d . . . . .
H48 H 0.639908 0.191772 0.450359 0.050 Uiso 1 1 calc R U . . .
C28 C 0.57125(19) 0.5718(3) 0.28149(11) 0.0327(8) Uani 1 1 d . . . . .
C17 C 0.40118(19) 0.4414(3) 0.23502(12) 0.0356(8) Uani 1 1 d . . . . .
H17 H 0.379751 0.414241 0.258206 0.043 Uiso 1 1 calc R U . . .
C1 C 0.47350(16) 0.3481(2) 0.31736(10) 0.0265(7) Uani 1 1 d . . . . .
C2 C 0.60921(16) 0.4043(2) 0.36775(10) 0.0242(7) Uani 1 1 d . . . . .
C6 C 0.7853(2) 0.1849(3) 0.37050(13) 0.0434(10) Uani 1 1 d . . . . .
H6 H 0.827031 0.152673 0.375924 0.052 Uiso 1 1 calc R U . . .
C41 C 0.3633(2) 0.3373(3) 0.48145(11) 0.0395(9) Uani 1 1 d . . . . .
H41 H 0.393038 0.285647 0.486714 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3402(2) 0.8109(3) 0.42570(13) 0.0430(10) Uani 1 1 d . . . . .
H13 H 0.314365 0.862996 0.435395 0.052 Uiso 1 1 calc R U . . .
O3 O 0.6013(2) 1.0160(3) 0.49348(12) 0.0590(11) Uani 0.8 1 d . . P A .
C10 C 0.41094(17) 0.6540(2) 0.39785(10) 0.0282(8) Uani 1 1 d . . . . .
C14 C 0.4086(2) 0.8042(2) 0.43554(12) 0.0366(9) Uani 1 1 d . . . . .
H14 H 0.431074 0.851009 0.451336 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6813(2) 0.5024(3) 0.26770(12) 0.0458(10) Uani 1 1 d . . . . .
H30 H 0.709914 0.448415 0.266040 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7340(2) 0.1385(3) 0.34912(12) 0.0439(10) Uani 1 1 d . . . . .
H5 H 0.741049 0.075267 0.340686 0.053 Uiso 1 1 calc R U . . .
C49 C 0.6283(2) 0.3156(3) 0.48115(11) 0.0416(10) Uani 1 1 d . . . . .
H49 H 0.669839 0.311471 0.496161 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6733(2) 0.1822(3) 0.33997(11) 0.0367(9) Uani 1 1 d . . . . .
H4 H 0.638675 0.150551 0.324885 0.044 Uiso 1 1 calc R U . . .
C15 C 0.44322(18) 0.7250(2) 0.42104(11) 0.0297(8) Uani 1 1 d . . . . .
C33 C 0.5988(2) 0.6609(3) 0.27307(12) 0.0406(9) Uani 1 1 d . . . . .
H33 H 0.570885 0.715481 0.275090 0.049 Uiso 1 1 calc R U . . .
C50 C 0.58552(19) 0.3914(3) 0.48638(11) 0.0394(9) Uani 1 1 d . . . . .
H50 H 0.597900 0.440001 0.504869 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4854(2) 0.5444(2) 0.20561(11) 0.0343(8) Uani 1 1 d . . . . .
H21 H 0.521836 0.588255 0.208679 0.041 Uiso 1 1 calc R U . . .
C34 C 0.39902(17) 0.2296(2) 0.39232(10) 0.0284(8) Uani 1 1 d . . . . .
C43 C 0.27285(19) 0.4406(3) 0.50363(12) 0.0426(10) Uani 1 1 d . . . . .
H43 H 0.241252 0.460079 0.523983 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4644(2) 0.7369(3) 0.31942(11) 0.0347(8) Uani 1 1 d . . . . .
H27 H 0.505988 0.727585 0.333978 0.042 Uiso 1 1 calc R U . . .
C29 C 0.61315(19) 0.4932(3) 0.27869(11) 0.0378(9) Uani 1 1 d . . . . .
H29 H 0.594907 0.432581 0.284364 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3789(2) 0.0668(3) 0.41060(13) 0.0408(9) Uani 1 1 d . . . . .
H36 H 0.385010 0.015722 0.428957 0.049 Uiso 1 1 calc R U . . .
C35 C 0.40704(19) 0.1549(2) 0.41954(11) 0.0345(8) Uani 1 1 d . . . . .
H35 H 0.431698 0.163946 0.444193 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4287(2) 0.8201(3) 0.32359(12) 0.0426(10) Uani 1 1 d . . . . .
H26 H 0.446091 0.867952 0.340963 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7074(2) 0.5904(4) 0.25918(14) 0.0552(12) Uani 1 1 d . . . . .
H31 H 0.754141 0.596869 0.251399 0.066 Uiso 1 1 calc R U . . .
C18 C 0.3802(2) 0.4157(3) 0.19625(12) 0.0406(9) Uani 1 1 d . . . . .
H18 H 0.343798 0.371772 0.193047 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3798(2) 0.6826(3) 0.27231(13) 0.0446(10) Uani 1 1 d . . . . .
H23 H 0.362756 0.636126 0.254112 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4645(2) 0.5183(3) 0.16694(12) 0.0396(9) Uani 1 1 d . . . . .
H20 H 0.486116 0.544778 0.143678 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3163(2) 0.3651(3) 0.51055(12) 0.0481(11) Uani 1 1 d . . . . .
H42 H 0.313686 0.331969 0.535655 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6666(2) 0.6686(3) 0.26183(14) 0.0535(11) Uani 1 1 d . . . . .
H32 H 0.685283 0.728818 0.255865 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4117(2) 0.4534(3) 0.16213(12) 0.0411(10) Uani 1 1 d . . . . .
H19 H 0.397355 0.435071 0.135622 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3686(3) 0.8347(3) 0.30311(14) 0.0522(11) Uani 1 1 d . . . . .
H25 H 0.343824 0.891657 0.306856 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3442(2) 0.7669(3) 0.27713(15) 0.0570(12) Uani 1 1 d . . . . .
H24 H 0.302980 0.777445 0.262395 0.068 Uiso 1 1 calc R U . . .
O2 O 0.5387(2) 0.9893(4) 0.43451(13) 0.0771(13) Uani 0.8 1 d . . P A .
O4 O 0.5583(3) 0.8698(3) 0.47854(14) 0.0892(17) Uani 0.8 1 d . . P A .
O5 O 0.6498(3) 0.9415(5) 0.43869(17) 0.122(3) Uani 0.8 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4210(9) . ?
Ru1 P2 2.4461(9) . ?
Ru1 P1 2.4257(9) . ?
Ru1 N2 2.174(3) . ?
Ru1 N1 2.014(3) . ?
Ru1 C1 1.865(4) . ?
S1 C8 1.731(3) . ?
S1 C2 1.751(3) . ?
S2 C9 1.716(3) . ?
S2 C15 1.732(4) . ?
P2 C40 1.829(4) . ?
P2 C46 1.816(3) . ?
P2 C34 1.835(3) . ?
P1 C22 1.819(4) . ?
P1 C16 1.841(4) . ?
P1 C28 1.831(4) . ?
Cl2 O3 1.408(4) . ?
Cl2 O2 1.416(4) . ?
Cl2 O4 1.452(5) . ?
Cl2 O5 1.394(5) . ?
O1 C1 1.140(4) . ?
N4 N1 1.309(4) . ?
N4 C9 1.357(4) . ?
N2 C9 1.331(4) . ?
N2 C10 1.389(4) . ?
N1 C2 1.399(4) . ?
N3 C3 1.375(4) . ?
N3 C2 1.287(4) . ?
C3 C8 1.405(5) . ?
C3 C4 1.403(5) . ?
C40 C45 1.391(5) . ?
C40 C41 1.396(5) . ?
C8 C7 1.397(5) . ?
C46 C47 1.396(5) . ?
C46 C51 1.404(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.385(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.381(5) . ?
C22 C27 1.402(5) . ?
C22 C23 1.377(5) . ?
C16 C17 1.397(5) . ?
C16 C21 1.394(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.393(5) . ?
C39 C34 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(5) . ?
C11 C10 1.395(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(6) . ?
C37 C36 1.384(6) . ?
C38 H38 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.393(6) . ?
C28 C33 1.401(5) . ?
C28 C29 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(6) . ?
C10 C15 1.411(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(5) . ?
C30 C31 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.369(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(6) . ?
C4 H4 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.377(6) . ?
C50 H50 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.383(5) . ?
C34 C35 1.395(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.378(5) . ?
C29 H29 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.398(5) . ?
C35 H35 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.366(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(6) . ?
C42 H42 0.9500 . ?
C32 H32 0.9500 . ?
C19 H19 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.372(6) . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 P2 89.59(3) . . ?
Cl1 Ru1 P1 87.38(3) . . ?
P1 Ru1 P2 175.45(3) . . ?
N2 Ru1 Cl1 95.49(7) . . ?
N2 Ru1 P2 94.92(7) . . ?
N2 Ru1 P1 88.74(7) . . ?
N1 Ru1 Cl1 171.44(8) . . ?
N1 Ru1 P2 90.27(8) . . ?
N1 Ru1 P1 93.24(8) . . ?
N1 Ru1 N2 76.00(10) . . ?
C1 Ru1 Cl1 91.61(10) . . ?
C1 Ru1 P2 88.51(10) . . ?
C1 Ru1 P1 88.19(10) . . ?
C1 Ru1 N2 172.13(12) . . ?
C1 Ru1 N1 96.94(12) . . ?
C8 S1 C2 87.08(16) . . ?
C9 S2 C15 88.68(16) . . ?
C40 P2 Ru1 118.91(12) . . ?
C40 P2 C34 102.51(15) . . ?
C46 P2 Ru1 109.59(11) . . ?
C46 P2 C40 102.17(16) . . ?
C46 P2 C34 105.43(16) . . ?
C34 P2 Ru1 116.55(11) . . ?
C22 P1 Ru1 113.00(12) . . ?
C22 P1 C16 103.46(16) . . ?
C22 P1 C28 106.57(17) . . ?
C16 P1 Ru1 118.75(12) . . ?
C28 P1 Ru1 113.39(11) . . ?
C28 P1 C16 100.17(16) . . ?
O3 Cl2 O2 110.4(3) . . ?
O3 Cl2 O4 106.6(3) . . ?
O2 Cl2 O4 104.2(3) . . ?
O5 Cl2 O3 109.7(3) . . ?
O5 Cl2 O2 108.1(3) . . ?
O5 Cl2 O4 117.7(4) . . ?
N1 N4 C9 112.1(3) . . ?
C9 N2 Ru1 108.1(2) . . ?
C9 N2 C10 109.6(3) . . ?
C10 N2 Ru1 142.0(2) . . ?
N4 N1 Ru1 120.5(2) . . ?
N4 N1 C2 110.5(3) . . ?
C2 N1 Ru1 128.9(2) . . ?
C2 N3 C3 109.3(3) . . ?
N4 C9 S2 119.5(2) . . ?
N2 C9 S2 117.2(2) . . ?
N2 C9 N4 123.3(3) . . ?
N3 C3 C8 115.2(3) . . ?
N3 C3 C4 124.5(3) . . ?
C4 C3 C8 120.2(3) . . ?
C45 C40 P2 121.7(3) . . ?
C45 C40 C41 118.8(3) . . ?
C41 C40 P2 119.4(3) . . ?
C3 C8 S1 110.3(2) . . ?
C7 C8 S1 128.6(3) . . ?
C7 C8 C3 121.1(3) . . ?
C47 C46 P2 123.5(3) . . ?
C47 C46 C51 118.5(3) . . ?
C51 C46 P2 117.7(3) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C8 C7 H7 121.4 . . ?
C6 C7 C8 117.2(4) . . ?
C6 C7 H7 121.4 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44 119.7 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 C46 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C27 C22 P1 121.8(3) . . ?
C23 C22 P1 119.5(3) . . ?
C23 C22 C27 118.6(3) . . ?
C17 C16 P1 122.4(3) . . ?
C21 C16 P1 118.7(3) . . ?
C21 C16 C17 118.8(3) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 120.0(3) . . ?
C12 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C38 C37 H37 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.0(4) . . ?
C37 C38 H38 119.5 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(4) . . ?
C49 C48 H48 120.0 . . ?
C33 C28 P1 123.5(3) . . ?
C29 C28 P1 116.9(3) . . ?
C29 C28 C33 119.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
O1 C1 Ru1 176.1(3) . . ?
N1 C2 S1 119.7(2) . . ?
N3 C2 S1 118.2(2) . . ?
N3 C2 N1 122.1(3) . . ?
C7 C6 H6 119.0 . . ?
C7 C6 C5 122.1(4) . . ?
C5 C6 H6 119.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
N2 C10 C11 127.0(3) . . ?
N2 C10 C15 114.0(3) . . ?
C11 C10 C15 119.0(3) . . ?
C13 C14 H14 121.8 . . ?
C13 C14 C15 116.4(4) . . ?
C15 C14 H14 121.8 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.6(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.9(4) . . ?
C50 C49 H49 120.1 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
C10 C15 S2 110.6(2) . . ?
C14 C15 S2 126.5(3) . . ?
C14 C15 C10 123.0(3) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 C28 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.6(4) . . ?
C49 C50 H50 119.7 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C39 C34 P2 120.8(3) . . ?
C39 C34 C35 119.1(3) . . ?
C35 C34 P2 119.8(3) . . ?
C44 C43 H43 120.5 . . ?
C44 C43 C42 119.1(4) . . ?
C42 C43 H43 120.5 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 119.9(4) . . ?
C35 C36 H36 120.0 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 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 P2 C40 C45 17.2(3) . . . . ?
Ru1 P2 C40 C41 -164.1(2) . . . . ?
Ru1 P2 C46 C47 -94.4(3) . . . . ?
Ru1 P2 C46 C51 79.2(3) . . . . ?
Ru1 P2 C34 C39 -31.2(3) . . . . ?
Ru1 P2 C34 C35 155.3(2) . . . . ?
Ru1 P1 C22 C27 73.8(3) . . . . ?
Ru1 P1 C22 C23 -101.8(3) . . . . ?
Ru1 P1 C16 C17 24.6(3) . . . . ?
Ru1 P1 C16 C21 -158.6(2) . . . . ?
Ru1 P1 C28 C33 -132.9(3) . . . . ?
Ru1 P1 C28 C29 54.0(3) . . . . ?
Ru1 N2 C9 S2 176.55(16) . . . . ?
Ru1 N2 C9 N4 -3.5(4) . . . . ?
Ru1 N2 C10 C11 4.7(6) . . . . ?
Ru1 N2 C10 C15 -173.5(3) . . . . ?
Ru1 N1 C2 S1 -176.02(16) . . . . ?
Ru1 N1 C2 N3 0.3(5) . . . . ?
S1 C8 C7 C6 174.3(3) . . . . ?
P2 C40 C45 C44 -179.0(3) . . . . ?
P2 C40 C41 C42 179.9(3) . . . . ?
P2 C46 C47 C48 174.4(3) . . . . ?
P2 C46 C51 C50 -173.5(3) . . . . ?
P2 C34 C35 C36 175.0(3) . . . . ?
P1 C22 C27 C26 -174.2(3) . . . . ?
P1 C22 C23 C24 173.9(4) . . . . ?
P1 C16 C17 C18 175.4(3) . . . . ?
P1 C16 C21 C20 -175.8(3) . . . . ?
P1 C28 C33 C32 -172.3(3) . . . . ?
P1 C28 C29 C30 173.3(3) . . . . ?
N4 N1 C2 S1 -0.8(4) . . . . ?
N4 N1 C2 N3 175.6(3) . . . . ?
N2 C10 C15 S2 0.4(4) . . . . ?
N2 C10 C15 C14 -179.4(3) . . . . ?
N1 N4 C9 S2 -178.2(2) . . . . ?
N1 N4 C9 N2 1.9(4) . . . . ?
N3 C3 C8 S1 0.2(4) . . . . ?
N3 C3 C8 C7 176.9(3) . . . . ?
N3 C3 C4 C5 -175.0(3) . . . . ?
C9 S2 C15 C10 0.4(3) . . . . ?
C9 S2 C15 C14 -179.8(3) . . . . ?
C9 N4 N1 Ru1 1.1(4) . . . . ?
C9 N4 N1 C2 -174.6(3) . . . . ?
C9 N2 C10 C11 177.0(3) . . . . ?
C9 N2 C10 C15 -1.2(4) . . . . ?
C3 N3 C2 S1 1.2(4) . . . . ?
C3 N3 C2 N1 -175.2(3) . . . . ?
C3 C8 C7 C6 -1.7(5) . . . . ?
C40 P2 C46 C47 138.6(3) . . . . ?
C40 P2 C46 C51 -47.8(3) . . . . ?
C40 P2 C34 C39 100.5(3) . . . . ?
C40 P2 C34 C35 -73.0(3) . . . . ?
C40 C45 C44 C43 -1.5(5) . . . . ?
C40 C41 C42 C43 -0.5(6) . . . . ?
C8 S1 C2 N1 175.5(3) . . . . ?
C8 S1 C2 N3 -0.9(3) . . . . ?
C8 C3 C4 C5 0.0(5) . . . . ?
C8 C7 C6 C5 0.5(6) . . . . ?
C46 P2 C40 C45 137.9(3) . . . . ?
C46 P2 C40 C41 -43.4(3) . . . . ?
C46 P2 C34 C39 -152.9(3) . . . . ?
C46 P2 C34 C35 33.6(3) . . . . ?
C46 C47 C48 C49 -1.4(5) . . . . ?
C46 C51 C50 C49 -1.2(5) . . . . ?
C45 C40 C41 C42 -1.3(5) . . . . ?
C45 C44 C43 C42 -0.3(6) . . . . ?
C7 C6 C5 C4 1.0(6) . . . . ?
C44 C43 C42 C41 1.3(6) . . . . ?
C47 C46 C51 C50 0.4(5) . . . . ?
C47 C48 C49 C50 0.7(6) . . . . ?
C51 C46 C47 C48 0.9(5) . . . . ?
C22 P1 C16 C17 -101.5(3) . . . . ?
C22 P1 C16 C21 75.3(3) . . . . ?
C22 P1 C28 C33 -8.0(4) . . . . ?
C22 P1 C28 C29 179.0(3) . . . . ?
C22 C27 C26 C25 0.4(6) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C16 P1 C22 C27 -156.5(3) . . . . ?
C16 P1 C22 C23 27.9(4) . . . . ?
C16 P1 C28 C33 99.5(3) . . . . ?
C16 P1 C28 C29 -73.6(3) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C16 C21 C20 C19 -0.7(6) . . . . ?
C39 C34 C35 C36 1.4(5) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C11 C10 C15 S2 -178.0(3) . . . . ?
C11 C10 C15 C14 2.3(5) . . . . ?
C12 C11 C10 N2 180.0(3) . . . . ?
C12 C11 C10 C15 -1.9(5) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C37 C36 C35 C34 -1.0(6) . . . . ?
C38 C39 C34 P2 -174.4(3) . . . . ?
C38 C39 C34 C35 -0.9(5) . . . . ?
C38 C37 C36 C35 0.1(6) . . . . ?
C48 C49 C50 C51 0.6(6) . . . . ?
C28 P1 C22 C27 -51.4(3) . . . . ?
C28 P1 C22 C23 133.0(3) . . . . ?
C28 P1 C16 C17 148.5(3) . . . . ?
C28 P1 C16 C21 -34.6(3) . . . . ?
C28 C33 C32 C31 -0.6(7) . . . . ?
C17 C16 C21 C20 1.2(5) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C2 S1 C8 C3 0.3(3) . . . . ?
C2 S1 C8 C7 -176.0(3) . . . . ?
C2 N3 C3 C8 -0.9(4) . . . . ?
C2 N3 C3 C4 174.3(3) . . . . ?
C6 C5 C4 C3 -1.2(6) . . . . ?
C41 C40 C45 C44 2.3(5) . . . . ?
C13 C14 C15 S2 179.6(3) . . . . ?
C13 C14 C15 C10 -0.6(5) . . . . ?
C10 N2 C9 S2 1.6(4) . . . . ?
C10 N2 C9 N4 -178.5(3) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C4 C3 C8 S1 -175.2(3) . . . . ?
C4 C3 C8 C7 1.5(5) . . . . ?
C15 S2 C9 N4 178.9(3) . . . . ?
C15 S2 C9 N2 -1.2(3) . . . . ?
C33 C28 C29 C30 0.0(6) . . . . ?
C21 C16 C17 C18 -1.4(5) . . . . ?
C21 C20 C19 C18 0.4(6) . . . . ?
C34 P2 C40 C45 -113.0(3) . . . . ?
C34 P2 C40 C41 65.7(3) . . . . ?
C34 P2 C46 C47 31.8(3) . . . . ?
C34 P2 C46 C51 -154.7(3) . . . . ?
C34 C39 C38 C37 0.0(6) . . . . ?
C27 C22 C23 C24 -1.9(6) . . . . ?
C27 C26 C25 C24 -1.8(7) . . . . ?
C29 C28 C33 C32 0.6(6) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C26 C25 C24 C23 1.4(7) . . . . ?
C31 C30 C29 C28 -0.5(6) . . . . ?
C23 C22 C27 C26 1.5(6) . . . . ?

_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 1.595
_oxdiff_exptl_absorpt_empirical_full_min 0.526
