# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_aks214a9
_database_code_depnum_ccdc_archive 'CCDC 2192374'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2023-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H52 N5 P2 Ru, Br0.175 Cl0.849, 1.5[H2O]'
_chemical_formula_sum            'C53 H55 Br0.17 Cl0.85 N5 O1.50 P2 Ru'
_chemical_formula_weight         993.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3216(2)
_cell_length_b                   26.5103(11)
_cell_length_c                   14.8679(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.768(2)
_cell_angle_gamma                90
_cell_volume                     4850.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8030
_cell_measurement_theta_min      4.7820
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    4.184
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2058
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1209
0 0 -1 0.1432
1 0 0 0.0984
-1 0 0 0.1145
0 -1 0 0.0743
0 1 0 0.0827
1 -1 -1 0.1035
-1 1 1 0.1152
1 1 0 0.1068
-1 -1 0 0.1193
1 0 1 0.1082
-1 0 -1 0.1510
1 -1 0 0.0905
-1 1 0 0.1346
0 2 1 0.1147
0 -2 -1 0.1098
1 -1 -2 0.1173
-1 1 2 0.1278
1 1 -2 0.1129
-1 -1 2 0.1198
-1 -2 1 0.1049
1 2 -1 0.1167
0 2 -1 0.1260
0 -2 1 0.1281

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21244
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.213
_diffrn_reflns_theta_min         3.411
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00   0.00   1.00    8.00    --    0.00 108.00  97.00   32
  2  ω     19.00  92.00   1.00    8.00    --   54.00-108.00   0.00   73
  3  ω     43.00 112.00   1.00    8.00    --  108.00-108.00   0.00   69
  4  ω    115.00 140.00   1.00    8.00    --  108.00 108.00  97.00   25
  5  ω    -64.00 -36.00   1.00    8.00    --    0.00 -57.00-120.00   28
  6  ω    -18.00  18.00   1.00    8.00    --    0.00  57.00 -60.00   36
  7  ω    -17.00  16.00   1.00    8.00    --    0.00 -57.00-120.00   33
  8  ω     35.00  60.00   1.00    8.00    --    0.00  57.00 -60.00   25
  9  ω     39.00 116.00   1.00    8.00    --   54.00  57.00-150.00   77
 10  ω     33.00 118.00   1.00    8.00    --   54.00  57.00 -60.00   85
 11  ω     -5.00  75.00   1.00    8.00    --   54.00 -57.00  30.00   80
 12  ω     35.00  61.00   1.00    8.00    --   54.00  57.00-180.00   26
 13  ω     23.00  49.00   1.00    8.00    --   54.00-125.00-180.00   26
 14  ω     86.00 169.00   1.00    8.00    --  108.00  63.00   0.00   83
 15  ω     77.00 138.00   1.00    8.00    --  108.00 -77.00   0.00   61
 16  ω    132.00 159.00   1.00    8.00    --  108.00  77.00 150.00   27
 17  ω     50.00  76.00   1.00    8.00    --  108.00 -77.00   0.00   26
 18  ω    105.00 162.00   1.00    8.00    --  108.00  38.00  90.00   57
 19  ω     42.00 103.00   1.00    8.00    --  108.00-111.00 -90.00   61
 20  ω     93.00 175.00   1.00    8.00    --  108.00  63.00 120.00   82
 21  ω    126.00 151.00   1.00    8.00    --  108.00 178.00 -60.00   25
 22  ω     41.00 108.00   1.00    8.00    --  108.00 -63.00 120.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6633
_reflns_number_total             8823
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.569
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²+4.2621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C9(H9), C43(H43), C29(H29), C10(H10), C35(H35), C34(H34), C23(H23),
 C53(H53), C7(H7), C32(H32), C25(H25), C2(H2), C19(H19), C49(H49), C5(H5),
 C33(H33), C6(H6), C3(H3), C41(H41), C28(H28), C37(H37), C44(H44), C47(H47),
 C27(H27), C21(H21), C51(H51), C26(H26), C45(H45), C52(H52), C22(H22), C20(H20),
  C40(H40), C50(H50), C39(H39), C46(H46), C38(H38)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.58488(3) 0.64556(2) 0.70200(2) 0.03495(16) Uani 1 1 d . . . . .
P1 P 0.55446(11) 0.58899(5) 0.81949(9) 0.0360(3) Uani 1 1 d . . . . .
P2 P 0.62722(11) 0.71584(6) 0.61633(9) 0.0393(3) Uani 1 1 d . . . . .
N1 N 0.5440(4) 0.60130(18) 0.5918(3) 0.0384(10) Uani 1 1 d . . . . .
N4 N 0.3771(4) 0.63429(19) 0.6034(3) 0.0426(11) Uani 1 1 d . . . . .
N5 N 0.3384(4) 0.68828(19) 0.7044(3) 0.0432(11) Uani 1 1 d . . . . .
N3 N 0.8338(4) 0.6069(2) 0.7048(3) 0.0498(12) Uani 1 1 d . . . . .
N2 N 0.7216(4) 0.5792(2) 0.6025(3) 0.0490(12) Uani 1 1 d . . . . .
C1 C 0.7276(4) 0.6120(2) 0.6769(4) 0.0391(12) Uani 1 1 d . . . . .
C24 C 0.6372(4) 0.5983(2) 0.9256(3) 0.0417(13) Uani 1 1 d . . . . .
C8 C 0.4424(5) 0.6026(2) 0.5538(3) 0.0440(13) Uani 1 1 d . . . . .
C18 C 0.5783(5) 0.5211(2) 0.8003(3) 0.0399(12) Uani 1 1 d . . . . .
C11 C 0.4232(4) 0.6610(2) 0.6775(4) 0.0398(12) Uani 1 1 d . . . . .
C30 C 0.4163(4) 0.5857(2) 0.8625(3) 0.0391(12) Uani 1 1 d . . . . .
C36 C 0.5980(5) 0.7786(2) 0.6608(4) 0.0463(13) Uani 1 1 d . . . . .
C42 C 0.7694(5) 0.7254(2) 0.5827(4) 0.0451(13) Uani 1 1 d . . . . .
C12 C 0.3440(4) 0.7227(2) 0.7814(4) 0.0435(13) Uani 1 1 d . . . . .
H12 H 0.418636 0.722166 0.807287 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3972(5) 0.5912(2) 0.9537(4) 0.0460(14) Uani 1 1 d . . . . .
H31 H 0.454236 0.598677 0.994854 0.055 Uiso 1 1 calc R U . . .
C48 C 0.5481(5) 0.7164(2) 0.5068(4) 0.0461(14) Uani 1 1 d . . . . .
C9 C 0.2683(5) 0.6452(3) 0.5881(4) 0.0519(16) Uani 1 1 d . . . . .
H9 H 0.221265 0.631830 0.543500 0.062 Uiso 1 1 calc R U . . .
C43 C 0.8246(5) 0.7699(3) 0.6005(4) 0.0547(16) Uani 1 1 d . . . . .
H43 H 0.790132 0.795759 0.630191 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6716(5) 0.5586(2) 0.9792(4) 0.0493(14) Uani 1 1 d . . . . .
H29 H 0.656123 0.525752 0.960849 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2449(5) 0.6788(3) 0.6506(4) 0.0535(16) Uani 1 1 d . . . . .
H10 H 0.177311 0.693573 0.657379 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3309(5) 0.5736(2) 0.8026(4) 0.0438(13) Uani 1 1 d . . . . .
H35 H 0.343226 0.569719 0.741725 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2282(5) 0.5674(3) 0.8323(4) 0.0547(16) Uani 1 1 d . . . . .
H34 H 0.171284 0.559265 0.791515 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5048(6) 0.4834(2) 0.8185(4) 0.0522(15) Uani 1 1 d . . . . .
H23 H 0.437888 0.492084 0.840433 0.063 Uiso 1 1 calc R U . . .
C53 C 0.5865(6) 0.6954(3) 0.4296(4) 0.0569(16) Uani 1 1 d . . . . .
H53 H 0.657254 0.683235 0.429761 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4150(6) 0.5780(2) 0.4753(4) 0.0531(15) Uani 1 1 d . . . . .
H7 H 0.344580 0.578809 0.449935 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2928(5) 0.5855(3) 0.9824(4) 0.0573(17) Uani 1 1 d . . . . .
H32 H 0.279375 0.590171 1.042893 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6595(6) 0.6469(2) 0.9552(4) 0.0512(15) Uani 1 1 d . . . . .
H25 H 0.636354 0.674212 0.919994 0.061 Uiso 1 1 calc R U . . .
C2 C 0.8903(5) 0.5739(3) 0.6519(5) 0.0577(17) Uani 1 1 d . . . . .
H2 H 0.963332 0.565223 0.659780 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3190(6) 0.7767(3) 0.7497(5) 0.0633(18) Uani 1 1 d . . . . .
H14A H 0.244773 0.778664 0.727148 0.095 Uiso 1 1 calc R U . . .
H14B H 0.366255 0.785569 0.702789 0.095 Uiso 1 1 calc R U . . .
H14C H 0.330208 0.799515 0.799372 0.095 Uiso 1 1 calc R U . . .
C19 C 0.6779(5) 0.5059(3) 0.7688(4) 0.0523(15) Uani 1 1 d . . . . .
H19 H 0.729447 0.530170 0.756131 0.063 Uiso 1 1 calc R U . . .
C49 C 0.4412(5) 0.7332(3) 0.5048(4) 0.0568(16) Uani 1 1 d . . . . .
H49 H 0.413604 0.746876 0.556594 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6020(6) 0.5489(3) 0.4722(4) 0.0529(15) Uani 1 1 d . . . . .
H5 H 0.656243 0.530707 0.445430 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2088(5) 0.5731(3) 0.9224(5) 0.0604(18) Uani 1 1 d . . . . .
H33 H 0.139110 0.568577 0.942333 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6216(5) 0.5754(2) 0.5531(4) 0.0467(14) Uani 1 1 d . . . . .
C6 C 0.4978(6) 0.5515(3) 0.4349(4) 0.0590(17) Uani 1 1 d . . . . .
H6 H 0.481883 0.535004 0.380650 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8207(6) 0.5569(3) 0.5877(5) 0.0617(18) Uani 1 1 d . . . . .
H3 H 0.835693 0.534450 0.541861 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8811(5) 0.6331(3) 0.7846(4) 0.0581(18) Uani 1 1 d . . . . .
H15 H 0.825063 0.655046 0.808050 0.070 Uiso 1 1 calc R U . . .
C41 C 0.5744(6) 0.8198(3) 0.6043(5) 0.0620(18) Uani 1 1 d . . . . .
H41 H 0.572041 0.815325 0.542159 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7294(6) 0.5669(3) 1.0606(4) 0.0603(17) Uani 1 1 d . . . . .
H28 H 0.752572 0.539577 1.095818 0.072 Uiso 1 1 calc R U . . .
C37 C 0.6074(5) 0.7868(3) 0.7524(4) 0.0528(15) Uani 1 1 d . . . . .
H37 H 0.625646 0.760255 0.791043 0.063 Uiso 1 1 calc R U . . .
C44 C 0.9308(6) 0.7768(3) 0.5751(5) 0.0668(19) Uani 1 1 d . . . . .
H44 H 0.966863 0.807042 0.587357 0.080 Uiso 1 1 calc R U . . .
C47 C 0.8238(5) 0.6873(3) 0.5386(4) 0.0578(17) Uani 1 1 d . . . . .
H47 H 0.788018 0.657037 0.526091 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7524(6) 0.6149(3) 1.0892(4) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.791972 0.620412 1.143203 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6266(6) 0.4189(3) 0.7735(5) 0.0627(18) Uani 1 1 d . . . . .
H21 H 0.642268 0.385065 0.764237 0.075 Uiso 1 1 calc R U . . .
C51 C 0.4148(7) 0.7096(3) 0.3508(5) 0.072(2) Uani 1 1 d . . . . .
H51 H 0.370282 0.707413 0.298615 0.087 Uiso 1 1 calc R U . . .
C26 C 0.7159(7) 0.6554(3) 1.0367(5) 0.071(2) Uani 1 1 d . . . . .
H26 H 0.729255 0.688256 1.056309 0.085 Uiso 1 1 calc R U . . .
C45 C 0.9824(6) 0.7379(4) 0.5310(5) 0.078(2) Uani 1 1 d . . . . .
H45 H 1.053326 0.741987 0.513567 0.094 Uiso 1 1 calc R U . . .
C52 C 0.5198(7) 0.6924(3) 0.3513(4) 0.071(2) Uani 1 1 d . . . . .
H52 H 0.546664 0.678750 0.299271 0.085 Uiso 1 1 calc R U . . .
C22 C 0.5290(6) 0.4330(3) 0.8045(5) 0.0635(18) Uani 1 1 d . . . . .
H22 H 0.477710 0.408487 0.816540 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2700(6) 0.7067(3) 0.8536(4) 0.0592(17) Uani 1 1 d . . . . .
H13A H 0.279639 0.728881 0.904458 0.089 Uiso 1 1 calc R U . . .
H13B H 0.287247 0.672797 0.871933 0.089 Uiso 1 1 calc R U . . .
H13C H 0.195914 0.708221 0.830699 0.089 Uiso 1 1 calc R U . . .
C20 C 0.7016(6) 0.4555(3) 0.7561(5) 0.0614(18) Uani 1 1 d . . . . .
H20 H 0.768983 0.446338 0.735655 0.074 Uiso 1 1 calc R U . . .
C40 C 0.5549(7) 0.8664(3) 0.6392(6) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.536582 0.893155 0.600909 0.090 Uiso 1 1 calc R U . . .
C50 C 0.3755(6) 0.7300(3) 0.4279(5) 0.0653(19) Uani 1 1 d . . . . .
H50 H 0.304333 0.741615 0.427774 0.078 Uiso 1 1 calc R U . . .
C16 C 0.9145(6) 0.5951(4) 0.8579(5) 0.081(3) Uani 1 1 d . . . . .
H16A H 0.972287 0.574289 0.837568 0.122 Uiso 1 1 calc R U . . .
H16B H 0.853368 0.574263 0.870593 0.122 Uiso 1 1 calc R U . . .
H16C H 0.938918 0.612711 0.911473 0.122 Uiso 1 1 calc R U . . .
C39 C 0.5621(7) 0.8740(3) 0.7307(6) 0.075(2) Uani 1 1 d . . . . .
H39 H 0.548386 0.905693 0.754325 0.090 Uiso 1 1 calc R U . . .
C46 C 0.9276(6) 0.6931(3) 0.5132(5) 0.070(2) Uani 1 1 d . . . . .
H46 H 0.961908 0.667023 0.483927 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5897(6) 0.8346(3) 0.7871(5) 0.070(2) Uani 1 1 d . . . . .
H38 H 0.596597 0.839890 0.848960 0.084 Uiso 1 1 calc R U . . .
C17 C 0.9756(6) 0.6658(3) 0.7605(6) 0.077(2) Uani 1 1 d . . . . .
H17A H 1.008134 0.680594 0.814213 0.116 Uiso 1 1 calc R U . . .
H17B H 0.950221 0.692043 0.720229 0.116 Uiso 1 1 calc R U . . .
H17C H 1.028437 0.645605 0.731700 0.116 Uiso 1 1 calc R U . . .
H H 0.627(5) 0.674(3) 0.772(4) 0.06(2) Uiso 1 1 d . . . . .
Cl1 Cl 1.1293(9) 0.4970(6) 0.6339(4) 0.127(5) Uani 0.85(3) 1 d . . . . .
Br1 Br 1.1647(11) 0.5280(12) 0.6079(18) 0.138(7) Uani 0.175(16) 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 P1 2.3462(14) . ?
Ru1 P2 2.3303(15) . ?
Ru1 N1 2.058(4) . ?
Ru1 C1 2.022(5) . ?
Ru1 C11 2.049(6) . ?
Ru1 H 1.37(7) . ?
P1 C24 1.853(5) . ?
P1 C18 1.848(6) . ?
P1 C30 1.849(5) . ?
P2 C36 1.833(6) . ?
P2 C42 1.862(6) . ?
P2 C48 1.857(6) . ?
N1 C8 1.349(7) . ?
N1 C4 1.331(8) . ?
N4 C8 1.398(8) . ?
N4 C11 1.407(7) . ?
N4 C9 1.379(8) . ?
N5 C11 1.346(7) . ?
N5 C12 1.464(7) . ?
N5 C10 1.392(7) . ?
N3 C1 1.360(7) . ?
N3 C2 1.386(8) . ?
N3 C15 1.471(8) . ?
N2 C1 1.406(7) . ?
N2 C4 1.408(8) . ?
N2 C3 1.383(8) . ?
C24 C29 1.376(8) . ?
C24 C25 1.385(8) . ?
C8 C7 1.364(8) . ?
C18 C23 1.384(8) . ?
C18 C19 1.393(8) . ?
C30 C31 1.395(7) . ?
C30 C35 1.384(8) . ?
C36 C41 1.398(9) . ?
C36 C37 1.378(8) . ?
C42 C43 1.380(9) . ?
C42 C47 1.393(9) . ?
C12 H12 0.9800 . ?
C12 C14 1.532(9) . ?
C12 C13 1.503(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(8) . ?
C48 C53 1.379(9) . ?
C48 C49 1.390(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.330(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(9) . ?
C29 H29 0.9300 . ?
C29 C28 1.391(8) . ?
C10 H10 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.370(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.380(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.387(9) . ?
C53 H53 0.9300 . ?
C53 C52 1.394(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.398(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.331(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.382(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.371(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.403(8) . ?
C5 C6 1.375(10) . ?
C33 H33 0.9300 . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.526(10) . ?
C15 C17 1.508(10) . ?
C41 H41 0.9300 . ?
C41 C40 1.368(11) . ?
C28 H28 0.9300 . ?
C28 C27 1.368(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(12) . ?
C47 H47 0.9300 . ?
C47 C46 1.360(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.389(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.362(11) . ?
C21 C20 1.373(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.371(11) . ?
C51 C50 1.376(11) . ?
C26 H26 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.385(12) . ?
C52 H52 0.9300 . ?
C22 H22 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.373(12) . ?
C50 H50 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C38 1.372(12) . ?
C46 H46 0.9300 . ?
C38 H38 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Cl1 Br1 1.01(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 H 81(3) . . ?
P2 Ru1 P1 165.04(5) . . ?
P2 Ru1 H 84(3) . . ?
N1 Ru1 P1 100.75(13) . . ?
N1 Ru1 P2 94.21(13) . . ?
N1 Ru1 H 172(3) . . ?
C1 Ru1 P1 91.58(16) . . ?
C1 Ru1 P2 91.81(16) . . ?
C1 Ru1 N1 77.5(2) . . ?
C1 Ru1 C11 154.5(2) . . ?
C1 Ru1 H 95(3) . . ?
C11 Ru1 P1 94.09(16) . . ?
C11 Ru1 P2 89.10(16) . . ?
C11 Ru1 N1 77.0(2) . . ?
C11 Ru1 H 111(3) . . ?
C24 P1 Ru1 116.57(19) . . ?
C18 P1 Ru1 118.37(17) . . ?
C18 P1 C24 100.2(3) . . ?
C18 P1 C30 99.4(3) . . ?
C30 P1 Ru1 118.09(18) . . ?
C30 P1 C24 100.9(2) . . ?
C36 P2 Ru1 118.4(2) . . ?
C36 P2 C42 100.2(3) . . ?
C36 P2 C48 101.8(3) . . ?
C42 P2 Ru1 119.6(2) . . ?
C48 P2 Ru1 111.34(19) . . ?
C48 P2 C42 102.9(3) . . ?
C8 N1 Ru1 120.4(4) . . ?
C4 N1 Ru1 119.0(4) . . ?
C4 N1 C8 120.2(5) . . ?
C8 N4 C11 119.7(5) . . ?
C9 N4 C8 128.2(5) . . ?
C9 N4 C11 112.1(5) . . ?
C11 N5 C12 123.9(5) . . ?
C11 N5 C10 111.5(5) . . ?
C10 N5 C12 124.6(5) . . ?
C1 N3 C2 113.1(5) . . ?
C1 N3 C15 122.5(5) . . ?
C2 N3 C15 124.5(5) . . ?
C1 N2 C4 117.8(5) . . ?
C3 N2 C1 112.1(5) . . ?
C3 N2 C4 130.1(6) . . ?
N3 C1 Ru1 145.1(4) . . ?
N3 C1 N2 101.1(5) . . ?
N2 C1 Ru1 113.8(4) . . ?
C29 C24 P1 122.2(5) . . ?
C29 C24 C25 118.4(5) . . ?
C25 C24 P1 119.2(4) . . ?
N1 C8 N4 109.9(5) . . ?
N1 C8 C7 122.1(6) . . ?
C7 C8 N4 127.9(6) . . ?
C23 C18 P1 124.2(5) . . ?
C23 C18 C19 116.9(6) . . ?
C19 C18 P1 118.9(5) . . ?
N4 C11 Ru1 113.0(4) . . ?
N5 C11 Ru1 144.8(4) . . ?
N5 C11 N4 102.2(5) . . ?
C31 C30 P1 122.2(4) . . ?
C35 C30 P1 118.2(4) . . ?
C35 C30 C31 119.4(5) . . ?
C41 C36 P2 122.0(5) . . ?
C37 C36 P2 119.4(5) . . ?
C37 C36 C41 118.4(6) . . ?
C43 C42 P2 121.8(5) . . ?
C43 C42 C47 117.7(6) . . ?
C47 C42 P2 120.5(5) . . ?
N5 C12 H12 107.8 . . ?
N5 C12 C14 109.9(5) . . ?
N5 C12 C13 112.1(5) . . ?
C14 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 111.3(5) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(6) . . ?
C32 C31 H31 120.3 . . ?
C53 C48 P2 122.7(5) . . ?
C53 C48 C49 118.3(6) . . ?
C49 C48 P2 118.5(5) . . ?
N4 C9 H9 127.3 . . ?
C10 C9 N4 105.5(5) . . ?
C10 C9 H9 127.3 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.5(7) . . ?
C44 C43 H43 119.3 . . ?
C24 C29 H29 119.5 . . ?
C24 C29 C28 120.9(6) . . ?
C28 C29 H29 119.5 . . ?
N5 C10 H10 125.7 . . ?
C9 C10 N5 108.7(5) . . ?
C9 C10 H10 125.7 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.4(6) . . ?
C33 C34 H34 119.8 . . ?
C18 C23 H23 119.4 . . ?
C18 C23 C22 121.2(6) . . ?
C22 C23 H23 119.4 . . ?
C48 C53 H53 119.8 . . ?
C48 C53 C52 120.4(7) . . ?
C52 C53 H53 119.8 . . ?
C8 C7 H7 121.5 . . ?
C8 C7 C6 116.9(6) . . ?
C6 C7 H7 121.5 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(6) . . ?
C26 C25 H25 119.6 . . ?
N3 C2 H2 126.4 . . ?
C3 C2 N3 107.2(6) . . ?
C3 C2 H2 126.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(6) . . ?
C20 C19 H19 119.3 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(7) . . ?
C50 C49 H49 119.4 . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
C6 C5 C4 116.1(6) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.8(6) . . ?
C32 C33 H33 120.1 . . ?
N1 C4 N2 111.5(5) . . ?
N1 C4 C5 122.1(6) . . ?
C5 C4 N2 126.4(6) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 C7 122.5(6) . . ?
C5 C6 H6 118.7 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(6) . . ?
C2 C3 H3 126.7 . . ?
N3 C15 H15 108.0 . . ?
N3 C15 C16 110.2(7) . . ?
N3 C15 C17 111.1(6) . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C17 C15 C16 111.4(6) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.8(7) . . ?
C40 C41 H41 119.6 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(7) . . ?
C38 C37 H37 119.9 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(7) . . ?
C45 C44 H44 120.4 . . ?
C42 C47 H47 119.0 . . ?
C46 C47 C42 121.9(7) . . ?
C46 C47 H47 119.0 . . ?
C28 C27 H27 120.4 . . ?
C28 C27 C26 119.2(6) . . ?
C26 C27 H27 120.4 . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 118.9(7) . . ?
C20 C21 H21 120.5 . . ?
C52 C51 H51 120.2 . . ?
C52 C51 C50 119.7(7) . . ?
C50 C51 H51 120.2 . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(7) . . ?
C46 C45 H45 120.1 . . ?
C53 C52 H52 119.9 . . ?
C51 C52 C53 120.2(7) . . ?
C51 C52 H52 119.9 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.0(7) . . ?
C21 C22 H22 119.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.7 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.2(8) . . ?
C39 C40 H40 119.9 . . ?
C49 C50 C51 120.2(7) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.8(8) . . ?
C38 C39 H39 120.1 . . ?
C47 C46 C45 120.0(8) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.3(7) . . ?
C39 C38 H38 119.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 P1 C24 C29 -145.9(4) . . . . ?
Ru1 P1 C24 C25 38.3(5) . . . . ?
Ru1 P1 C18 C23 -130.1(4) . . . . ?
Ru1 P1 C18 C19 52.5(5) . . . . ?
Ru1 P1 C30 C31 -126.7(5) . . . . ?
Ru1 P1 C30 C35 58.1(5) . . . . ?
Ru1 P2 C36 C41 -151.3(5) . . . . ?
Ru1 P2 C36 C37 33.7(6) . . . . ?
Ru1 P2 C42 C43 -126.4(5) . . . . ?
Ru1 P2 C42 C47 53.3(5) . . . . ?
Ru1 P2 C48 C53 -92.3(5) . . . . ?
Ru1 P2 C48 C49 79.9(5) . . . . ?
Ru1 N1 C8 N4 -3.5(6) . . . . ?
Ru1 N1 C8 C7 173.0(5) . . . . ?
Ru1 N1 C4 N2 6.1(7) . . . . ?
Ru1 N1 C4 C5 -172.8(5) . . . . ?
P1 C24 C29 C28 -177.0(5) . . . . ?
P1 C24 C25 C26 176.4(6) . . . . ?
P1 C18 C23 C22 -178.4(5) . . . . ?
P1 C18 C19 C20 177.8(5) . . . . ?
P1 C30 C31 C32 -176.4(5) . . . . ?
P1 C30 C35 C34 175.6(5) . . . . ?
P2 C36 C41 C40 -178.8(6) . . . . ?
P2 C36 C37 C38 177.5(5) . . . . ?
P2 C42 C43 C44 -179.9(5) . . . . ?
P2 C42 C47 C46 -179.9(5) . . . . ?
P2 C48 C53 C52 173.7(5) . . . . ?
P2 C48 C49 C50 -173.7(6) . . . . ?
N1 C8 C7 C6 -0.7(10) . . . . ?
N4 C8 C7 C6 175.1(6) . . . . ?
N4 C9 C10 N5 -0.4(7) . . . . ?
N3 C2 C3 N2 -0.7(8) . . . . ?
C1 N3 C2 C3 0.1(8) . . . . ?
C1 N3 C15 C16 113.9(7) . . . . ?
C1 N3 C15 C17 -122.1(7) . . . . ?
C1 N2 C4 N1 -5.7(8) . . . . ?
C1 N2 C4 C5 173.2(6) . . . . ?
C1 N2 C3 C2 1.1(8) . . . . ?
C24 P1 C18 C23 102.0(5) . . . . ?
C24 P1 C18 C19 -75.4(5) . . . . ?
C24 P1 C30 C31 1.6(6) . . . . ?
C24 P1 C30 C35 -173.6(5) . . . . ?
C24 C29 C28 C27 0.5(10) . . . . ?
C24 C25 C26 C27 1.1(12) . . . . ?
C8 N1 C4 N2 179.3(5) . . . . ?
C8 N1 C4 C5 0.4(9) . . . . ?
C8 N4 C11 Ru1 -2.1(7) . . . . ?
C8 N4 C11 N5 177.3(5) . . . . ?
C8 N4 C9 C10 -177.1(6) . . . . ?
C8 C7 C6 C5 1.4(10) . . . . ?
C18 P1 C24 C29 -16.9(5) . . . . ?
C18 P1 C24 C25 167.3(5) . . . . ?
C18 P1 C30 C31 104.0(5) . . . . ?
C18 P1 C30 C35 -71.2(5) . . . . ?
C18 C23 C22 C21 0.8(10) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
C11 N4 C8 N1 3.6(7) . . . . ?
C11 N4 C8 C7 -172.7(6) . . . . ?
C11 N4 C9 C10 0.7(7) . . . . ?
C11 N5 C12 C14 118.1(6) . . . . ?
C11 N5 C12 C13 -117.6(6) . . . . ?
C11 N5 C10 C9 0.0(8) . . . . ?
C30 P1 C24 C29 84.9(5) . . . . ?
C30 P1 C24 C25 -90.9(5) . . . . ?
C30 P1 C18 C23 -1.0(5) . . . . ?
C30 P1 C18 C19 -178.3(4) . . . . ?
C30 C31 C32 C33 1.9(11) . . . . ?
C30 C35 C34 C33 0.1(10) . . . . ?
C36 P2 C42 C43 4.8(6) . . . . ?
C36 P2 C42 C47 -175.5(5) . . . . ?
C36 P2 C48 C53 140.6(5) . . . . ?
C36 P2 C48 C49 -47.2(6) . . . . ?
C36 C41 C40 C39 2.4(12) . . . . ?
C36 C37 C38 C39 0.4(11) . . . . ?
C42 P2 C36 C41 76.8(6) . . . . ?
C42 P2 C36 C37 -98.2(5) . . . . ?
C42 P2 C48 C53 37.1(6) . . . . ?
C42 P2 C48 C49 -150.7(5) . . . . ?
C42 C43 C44 C45 -0.3(10) . . . . ?
C42 C47 C46 C45 -0.1(11) . . . . ?
C12 N5 C11 Ru1 -1.6(11) . . . . ?
C12 N5 C11 N4 179.3(5) . . . . ?
C12 N5 C10 C9 -178.9(5) . . . . ?
C31 C30 C35 C34 0.3(9) . . . . ?
C31 C32 C33 C34 -1.5(11) . . . . ?
C48 P2 C36 C41 -28.9(6) . . . . ?
C48 P2 C36 C37 156.2(5) . . . . ?
C48 P2 C42 C43 109.5(5) . . . . ?
C48 P2 C42 C47 -70.8(5) . . . . ?
C48 C53 C52 C51 -1.1(11) . . . . ?
C48 C49 C50 C51 0.4(12) . . . . ?
C9 N4 C8 N1 -178.8(6) . . . . ?
C9 N4 C8 C7 4.9(10) . . . . ?
C9 N4 C11 Ru1 180.0(4) . . . . ?
C9 N4 C11 N5 -0.7(6) . . . . ?
C43 C42 C47 C46 -0.2(10) . . . . ?
C43 C44 C45 C46 0.0(11) . . . . ?
C29 C24 C25 C26 0.4(10) . . . . ?
C29 C28 C27 C26 1.0(11) . . . . ?
C10 N5 C11 Ru1 179.4(6) . . . . ?
C10 N5 C11 N4 0.4(7) . . . . ?
C10 N5 C12 C14 -63.2(8) . . . . ?
C10 N5 C12 C13 61.2(8) . . . . ?
C35 C30 C31 C32 -1.2(10) . . . . ?
C35 C34 C33 C32 0.5(11) . . . . ?
C23 C18 C19 C20 0.2(9) . . . . ?
C53 C48 C49 C50 -1.2(10) . . . . ?
C25 C24 C29 C28 -1.2(9) . . . . ?
C2 N3 C1 Ru1 178.8(6) . . . . ?
C2 N3 C1 N2 0.5(7) . . . . ?
C2 N3 C15 C16 -64.5(8) . . . . ?
C2 N3 C15 C17 59.5(9) . . . . ?
C19 C18 C23 C22 -1.0(9) . . . . ?
C49 C48 C53 C52 1.5(10) . . . . ?
C4 N1 C8 N4 -176.6(5) . . . . ?
C4 N1 C8 C7 -0.1(9) . . . . ?
C4 N2 C1 Ru1 2.8(7) . . . . ?
C4 N2 C1 N3 -178.3(5) . . . . ?
C4 N2 C3 C2 178.0(6) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C6 C5 C4 N1 0.3(9) . . . . ?
C6 C5 C4 N2 -178.5(6) . . . . ?
C3 N2 C1 Ru1 -179.9(4) . . . . ?
C3 N2 C1 N3 -0.9(7) . . . . ?
C3 N2 C4 N1 177.5(6) . . . . ?
C3 N2 C4 C5 -3.6(11) . . . . ?
C15 N3 C1 Ru1 0.2(12) . . . . ?
C15 N3 C1 N2 -178.1(6) . . . . ?
C15 N3 C2 C3 178.7(6) . . . . ?
C41 C36 C37 C38 2.3(10) . . . . ?
C41 C40 C39 C38 0.4(13) . . . . ?
C28 C27 C26 C25 -1.8(12) . . . . ?
C37 C36 C41 C40 -3.8(10) . . . . ?
C44 C45 C46 C47 0.2(12) . . . . ?
C47 C42 C43 C44 0.4(9) . . . . ?
C52 C51 C50 C49 0.1(12) . . . . ?
C22 C21 C20 C19 -0.8(11) . . . . ?
C20 C21 C22 C23 0.1(10) . . . . ?
C40 C39 C38 C37 -1.8(12) . . . . ?
C50 C51 C52 C53 0.3(12) . . . . ?
# start Validation Reply Form
_vrf_PLAT971_aks214a9            
;
PROBLEM: Check Calcd Resid. Dens. 0.87Ang From Ru1 2.93 eA-3
RESPONSE: The inefficient absorption correction (due to use of
Cu-source) is responsible for the residual densities around Ru.
;
# end Validation Reply Form
_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 0.101 0.409 0.628 63.7 16.5 '1.5 H2O'
2 0.000 0.500 0.000 89.6 0.0 ?
3 -0.101 0.591 0.372 63.7 16.2 '1.5 H2O'
4 0.399 0.909 0.872 63.7 16.6 '1.5 H2O'
5 0.601 0.091 0.128 63.7 16.2 ?
6 0.500 0.000 0.500 89.6 0.0 '1.5 H2O'

_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
- B-factor correction
;
####################################################################### 
# 
# 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_aks171a8
_database_code_depnum_ccdc_archive 'CCDC 2192375'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H33 Cl N5 O2 Ru S2, Cl, 3(H2 O)'
_chemical_formula_sum            'C21 H39 Cl2 N5 O5 Ru S2'
_chemical_formula_weight         677.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3804(2)
_cell_length_b                   11.0157(2)
_cell_length_c                   24.3528(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.679(2)
_cell_angle_gamma                90
_cell_volume                     3032.22(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9160
_cell_measurement_theta_min      4.5210
_shelx_estimated_absorpt_T_max   0.349
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    7.416
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1357
0 0 1 0.1147
-1 0 0 0.1119
1 0 0 0.0928
0 -1 0 0.1191
0 1 0 0.1490
-1 -1 -1 0.0946
1 1 1 0.1086
0 -1 1 0.1238
0 1 -1 0.1718
-1 -1 1 0.0939
1 1 -1 0.1423
1 -1 0 0.1166
-1 1 0 0.1334
0 -1 -1 0.1130
0 1 1 0.1328
-1 1 -1 0.1316
1 -1 1 0.1119
-1 0 -1 0.0897
1 0 1 0.0932
1 -1 -1 0.1261
-1 1 1 0.1349

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13368
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         3.655
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -48.00   1.00   10.00    --    0.00 161.00-157.00   25
  2  ω    -49.00   5.00   1.00   10.00    --    0.00 117.00  50.00   54
  3  ω     91.00 117.00   1.00   10.00    --   54.00 161.00-157.00   26
  4  ω     86.00 111.00   1.00   10.00    --   54.00-161.00 172.00   25
  5  ω     37.00  62.00   1.00   10.00    --   54.00-117.00 -36.00   25
  6  ω     92.00 117.00   1.00   10.00    --  108.00 161.00-157.00   25
  7  ω     99.00 125.00   1.00   10.00    --  108.00 117.00  50.00   26
  8  ω     72.00 138.00   1.00   10.00    --  108.00-161.00 172.00   66
  9  ω     36.00 113.00   1.00   10.00    --  108.00-117.00 -36.00   77
 10  ω     -5.00  62.00   1.00   10.00    --    0.00  57.00 -90.00   67
 11  ω     37.00  63.00   1.00   10.00    --    0.00  57.00-180.00   26
 12  ω     40.00 116.00   1.00   10.00    --   54.00  57.00   0.00   76
 13  ω      3.00  96.00   1.00   10.00    --   54.00 -99.00 -60.00   93
 14  ω     73.00  98.00   1.00   10.00    --   54.00  77.00-150.00   25
 15  ω     30.00 119.00   1.00   10.00    --   54.00  38.00  90.00   89
 16  ω     89.00 137.00   1.00   10.00    --  108.00 -77.00 -60.00   48
 17  ω     39.00  65.00   1.00   10.00    --  108.00 -77.00 -60.00   26
 18  ω     85.00 147.00   1.00   10.00    --  108.00 178.00 -30.00   62
 19  ω     36.00  78.00   1.00   10.00    --  108.00-111.00-150.00   42
 20  ω     86.00 170.00   1.00   10.00    --  108.00  63.00  90.00   84
 21  ω     86.00 178.00   1.00   10.00    --  108.00  50.00-150.00   92
 22  ω     49.00 116.00   1.00   10.00    --  108.00 -50.00  90.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4783
_reflns_number_total             5531
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         2.419
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      1.039
_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)+(0.1911P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2488
_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, All O(H,H) groups
2.a Free rotating group:
 O3S(H3SA,H3SB), O2S(H2SA,H2SB), O1S(H1SA,H1SB)
2.b Ternary CH refined with riding coordinates:
 C15(H15), C12(H12)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C3(H3), C10(H10), C6(H6), C5(H5), C7(H7)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C20(H20A,
 H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.65899(4) 0.64529(3) 0.35595(2) 0.0671(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67587(15) 0.83918(12) 0.30997(7) 0.0805(4) Uani 1 1 d . . . . .
S1 S 0.55403(13) 0.57661(12) 0.27577(6) 0.0739(4) Uani 1 1 d . . . . .
S2 S 0.75234(13) 0.71538(13) 0.43941(6) 0.0770(4) Uani 1 1 d . . . . .
Cl2 Cl 1.00870(17) 0.10674(16) 0.42006(7) 0.0932(5) Uani 1 1 d . . . . .
O1 O 0.5047(5) 0.4525(4) 0.2788(2) 0.0942(13) Uani 1 1 d . . . . .
O2 O 0.6853(5) 0.6923(6) 0.4873(2) 0.1080(16) Uani 1 1 d . . . . .
N4 N 0.8201(5) 0.4420(4) 0.3605(2) 0.0759(11) Uani 1 1 d . . . . .
N1 N 0.6429(4) 0.4824(4) 0.39014(19) 0.0730(10) Uani 1 1 d . . . . .
N2 N 0.4677(4) 0.5542(4) 0.4116(2) 0.0759(11) Uani 1 1 d . . . . .
N3 N 0.4131(4) 0.7384(4) 0.3969(2) 0.0748(11) Uani 1 1 d . . . . .
N5 N 0.9137(5) 0.5698(4) 0.3158(2) 0.0759(11) Uani 1 1 d . . . . .
C11 C 0.8100(5) 0.5578(5) 0.3381(2) 0.0710(12) Uani 1 1 d . . . . .
O3S O 1.1302(7) 0.8628(5) 0.4713(3) 0.119(2) Uani 1 1 d G . . . .
H3SA H 1.095990 0.925028 0.456189 0.178 Uiso 1 1 d G U . . .
H3SB H 1.102857 0.856948 0.502252 0.178 Uiso 1 1 d G U . . .
C4 C 0.5440(5) 0.4544(5) 0.4129(2) 0.0735(12) Uani 1 1 d . . . . .
C1 C 0.5009(5) 0.6622(5) 0.3890(2) 0.0704(12) Uani 1 1 d . . . . .
O2S O 0.7602(8) 0.7558(9) 0.6024(3) 0.143(3) Uani 1 1 d G . . . .
H2SA H 0.829677 0.775903 0.596472 0.215 Uiso 1 1 d G U . . .
H2SB H 0.715949 0.751732 0.571849 0.215 Uiso 1 1 d G U . . .
C15 C 0.4160(6) 0.8698(5) 0.3827(3) 0.0807(15) Uani 1 1 d . . . . .
H15 H 0.484102 0.883759 0.362276 0.097 Uiso 1 1 calc R U . . .
C2 C 0.3264(6) 0.6820(7) 0.4242(3) 0.0850(15) Uani 1 1 d . . . . .
H2 H 0.258022 0.718022 0.434071 0.102 Uiso 1 1 calc R U . . .
O1S O 0.2618(6) 0.3986(9) 0.3052(3) 0.135(2) Uani 1 1 d G . . . .
H1SA H 0.253897 0.360587 0.334916 0.202 Uiso 1 1 d G U . . .
H1SB H 0.334523 0.390763 0.301080 0.202 Uiso 1 1 d G U . . .
C9 C 0.9276(6) 0.3878(6) 0.3539(3) 0.0836(15) Uani 1 1 d . . . . .
H9 H 0.953231 0.311384 0.366303 0.100 Uiso 1 1 calc R U . . .
C3 C 0.3598(6) 0.5671(6) 0.4334(3) 0.0814(14) Uani 1 1 d . . . . .
H3 H 0.319547 0.507569 0.450818 0.098 Uiso 1 1 calc R U . . .
C10 C 0.9869(6) 0.4674(6) 0.3262(3) 0.0828(14) Uani 1 1 d . . . . .
H10 H 1.062249 0.457102 0.315709 0.099 Uiso 1 1 calc R U . . .
C6 C 0.6177(7) 0.2566(6) 0.4333(3) 0.0906(17) Uani 1 1 d . . . . .
H6 H 0.610092 0.180855 0.449351 0.109 Uiso 1 1 calc R U . . .
C12 C 0.9470(6) 0.6784(6) 0.2856(3) 0.0780(13) Uani 1 1 d . . . . .
H12 H 0.877840 0.731914 0.279749 0.094 Uiso 1 1 calc R U . . .
C5 C 0.5275(7) 0.3418(6) 0.4349(3) 0.0852(16) Uani 1 1 d . . . . .
H5 H 0.458762 0.322979 0.450285 0.102 Uiso 1 1 calc R U . . .
C8 C 0.7262(5) 0.3971(5) 0.3874(2) 0.0717(12) Uani 1 1 d . . . . .
C7 C 0.7176(6) 0.2818(6) 0.4085(3) 0.0830(15) Uani 1 1 d . . . . .
H7 H 0.776379 0.223992 0.406141 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4320(7) 0.6726(7) 0.2510(3) 0.0930(18) Uani 1 1 d . . . . .
H19A H 0.406088 0.653394 0.213038 0.139 Uiso 1 1 calc R U . . .
H19B H 0.456437 0.755975 0.253785 0.139 Uiso 1 1 calc R U . . .
H19C H 0.368098 0.659746 0.272818 0.139 Uiso 1 1 calc R U . . .
C16 C 0.3058(6) 0.9107(6) 0.3466(3) 0.0922(17) Uani 1 1 d . . . . .
H16A H 0.296268 0.863287 0.313323 0.138 Uiso 1 1 calc R U . . .
H16B H 0.313207 0.994871 0.337470 0.138 Uiso 1 1 calc R U . . .
H16C H 0.238128 0.899757 0.366231 0.138 Uiso 1 1 calc R U . . .
C17 C 0.4350(8) 0.9429(7) 0.4367(3) 0.101(2) Uani 1 1 d . . . . .
H17A H 0.365190 0.938399 0.455241 0.151 Uiso 1 1 calc R U . . .
H17B H 0.450868 1.026171 0.428494 0.151 Uiso 1 1 calc R U . . .
H17C H 0.500970 0.909901 0.460149 0.151 Uiso 1 1 calc R U . . .
C18 C 0.6376(7) 0.5825(7) 0.2185(3) 0.0921(17) Uani 1 1 d . . . . .
H18A H 0.698394 0.521604 0.222749 0.138 Uiso 1 1 calc R U . . .
H18B H 0.673220 0.661177 0.216751 0.138 Uiso 1 1 calc R U . . .
H18C H 0.586393 0.567744 0.184945 0.138 Uiso 1 1 calc R U . . .
C21 C 0.7917(9) 0.8701(6) 0.4400(4) 0.107(2) Uani 1 1 d . . . . .
H21A H 0.721315 0.918906 0.435211 0.160 Uiso 1 1 calc R U . . .
H21B H 0.838326 0.886051 0.410369 0.160 Uiso 1 1 calc R U . . .
H21C H 0.836746 0.889678 0.474632 0.160 Uiso 1 1 calc R U . . .
C13 C 0.9818(11) 0.6432(7) 0.2292(4) 0.114(3) Uani 1 1 d . . . . .
H13A H 1.045515 0.585583 0.233929 0.171 Uiso 1 1 calc R U . . .
H13B H 1.006797 0.714176 0.210907 0.171 Uiso 1 1 calc R U . . .
H13C H 0.915079 0.607469 0.207327 0.171 Uiso 1 1 calc R U . . .
C14 C 1.0444(8) 0.7460(8) 0.3196(3) 0.111(2) Uani 1 1 d . . . . .
H14A H 1.023906 0.756868 0.356442 0.167 Uiso 1 1 calc R U . . .
H14B H 1.055025 0.823822 0.303196 0.167 Uiso 1 1 calc R U . . .
H14C H 1.116560 0.700338 0.320972 0.167 Uiso 1 1 calc R U . . .
C20 C 0.8952(7) 0.6504(8) 0.4596(4) 0.104(2) Uani 1 1 d . . . . .
H20A H 0.923377 0.675986 0.496456 0.155 Uiso 1 1 calc R U . . .
H20B H 0.949326 0.677045 0.434631 0.155 Uiso 1 1 calc R U . . .
H20C H 0.889395 0.563522 0.458453 0.155 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 2.4296(13) . ?
Ru1 S1 2.2954(14) . ?
Ru1 S2 2.3138(14) . ?
Ru1 N1 1.995(5) . ?
Ru1 C11 2.061(6) . ?
Ru1 C1 2.062(6) . ?
S1 O1 1.483(5) . ?
S1 C19 1.793(7) . ?
S1 C18 1.780(7) . ?
S2 O2 1.488(5) . ?
S2 C21 1.762(7) . ?
S2 C20 1.792(8) . ?
N4 C11 1.388(7) . ?
N4 C9 1.386(9) . ?
N4 C8 1.406(8) . ?
N1 C4 1.347(8) . ?
N1 C8 1.342(8) . ?
N2 C4 1.399(8) . ?
N2 C1 1.384(7) . ?
N2 C3 1.400(8) . ?
N3 C1 1.337(8) . ?
N3 C15 1.489(8) . ?
N3 C2 1.397(8) . ?
N5 C11 1.360(8) . ?
N5 C10 1.407(8) . ?
N5 C12 1.478(8) . ?
O3S H3SA 0.8497 . ?
O3S H3SB 0.8512 . ?
C4 C5 1.372(8) . ?
O2S H2SA 0.8500 . ?
O2S H2SB 0.8499 . ?
C15 H15 0.9800 . ?
C15 C16 1.513(10) . ?
C15 C17 1.537(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.333(10) . ?
O1S H1SA 0.8495 . ?
O1S H1SB 0.8499 . ?
C9 H9 0.9300 . ?
C9 C10 1.337(9) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.394(10) . ?
C6 C7 1.376(10) . ?
C12 H12 0.9800 . ?
C12 C13 1.523(11) . ?
C12 C14 1.502(10) . ?
C5 H5 0.9300 . ?
C8 C7 1.378(8) . ?
C7 H7 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 Cl1 87.65(5) . . ?
S1 Ru1 S2 175.98(6) . . ?
S2 Ru1 Cl1 93.36(5) . . ?
N1 Ru1 Cl1 177.23(14) . . ?
N1 Ru1 S1 89.69(14) . . ?
N1 Ru1 S2 89.35(14) . . ?
N1 Ru1 C11 77.7(2) . . ?
N1 Ru1 C1 78.0(2) . . ?
C11 Ru1 Cl1 101.60(15) . . ?
C11 Ru1 S1 91.74(15) . . ?
C11 Ru1 S2 91.87(15) . . ?
C11 Ru1 C1 155.7(2) . . ?
C1 Ru1 Cl1 102.67(16) . . ?
C1 Ru1 S1 88.29(16) . . ?
C1 Ru1 S2 87.69(16) . . ?
O1 S1 Ru1 115.1(2) . . ?
O1 S1 C19 106.1(3) . . ?
O1 S1 C18 108.2(3) . . ?
C19 S1 Ru1 113.5(2) . . ?
C18 S1 Ru1 112.5(3) . . ?
C18 S1 C19 100.3(4) . . ?
O2 S2 Ru1 114.0(2) . . ?
O2 S2 C21 108.2(4) . . ?
O2 S2 C20 104.4(4) . . ?
C21 S2 Ru1 114.8(3) . . ?
C21 S2 C20 99.4(4) . . ?
C20 S2 Ru1 114.6(3) . . ?
C11 N4 C8 118.3(5) . . ?
C9 N4 C11 112.5(5) . . ?
C9 N4 C8 129.2(5) . . ?
C4 N1 Ru1 120.0(4) . . ?
C8 N1 Ru1 120.6(4) . . ?
C8 N1 C4 119.3(5) . . ?
C4 N2 C3 129.9(5) . . ?
C1 N2 C4 119.1(5) . . ?
C1 N2 C3 110.9(5) . . ?
C1 N3 C15 122.6(5) . . ?
C1 N3 C2 111.8(5) . . ?
C2 N3 C15 125.4(6) . . ?
C11 N5 C10 111.9(5) . . ?
C11 N5 C12 124.2(5) . . ?
C10 N5 C12 123.9(5) . . ?
N4 C11 Ru1 112.3(4) . . ?
N5 C11 Ru1 145.3(4) . . ?
N5 C11 N4 102.1(5) . . ?
H3SA O3S H3SB 104.4 . . ?
N1 C4 N2 110.9(5) . . ?
N1 C4 C5 121.7(6) . . ?
C5 C4 N2 127.3(6) . . ?
N2 C1 Ru1 111.7(4) . . ?
N3 C1 Ru1 144.5(4) . . ?
N3 C1 N2 103.8(5) . . ?
H2SA O2S H2SB 109.4 . . ?
N3 C15 H15 108.1 . . ?
N3 C15 C16 112.6(5) . . ?
N3 C15 C17 108.3(6) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 111.5(6) . . ?
C17 C15 H15 108.1 . . ?
N3 C2 H2 126.3 . . ?
C3 C2 N3 107.4(6) . . ?
C3 C2 H2 126.3 . . ?
H1SA O1S H1SB 104.6 . . ?
N4 C9 H9 126.9 . . ?
C10 C9 N4 106.3(5) . . ?
C10 C9 H9 126.9 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.1(5) . . ?
C2 C3 H3 126.9 . . ?
N5 C10 H10 126.5 . . ?
C9 C10 N5 107.0(6) . . ?
C9 C10 H10 126.5 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.7(6) . . ?
N5 C12 H12 108.1 . . ?
N5 C12 C13 110.6(5) . . ?
N5 C12 C14 110.0(5) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 111.8(7) . . ?
C4 C5 C6 117.6(6) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
N1 C8 N4 110.9(5) . . ?
N1 C8 C7 123.1(6) . . ?
C7 C8 N4 126.0(6) . . ?
C6 C7 C8 116.6(6) . . ?
C6 C7 H7 121.7 . . ?
C8 C7 H7 121.7 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C4 N2 -4.1(6) . . . . ?
Ru1 N1 C4 C5 177.4(5) . . . . ?
Ru1 N1 C8 N4 2.3(6) . . . . ?
Ru1 N1 C8 C7 -177.6(5) . . . . ?
N4 C9 C10 N5 -0.4(8) . . . . ?
N4 C8 C7 C6 -180.0(6) . . . . ?
N1 C4 C5 C6 0.4(10) . . . . ?
N1 C8 C7 C6 0.0(9) . . . . ?
N2 C4 C5 C6 -177.8(6) . . . . ?
N3 C2 C3 N2 0.1(7) . . . . ?
C11 N4 C9 C10 -1.1(8) . . . . ?
C11 N4 C8 N1 -4.8(7) . . . . ?
C11 N4 C8 C7 175.2(6) . . . . ?
C11 N5 C10 C9 1.8(7) . . . . ?
C11 N5 C12 C13 -126.9(8) . . . . ?
C11 N5 C12 C14 109.2(7) . . . . ?
C4 N1 C8 N4 177.7(5) . . . . ?
C4 N1 C8 C7 -2.2(8) . . . . ?
C4 N2 C1 Ru1 4.0(6) . . . . ?
C4 N2 C1 N3 -176.8(5) . . . . ?
C4 N2 C3 C2 176.1(6) . . . . ?
C1 N2 C4 N1 -0.2(7) . . . . ?
C1 N2 C4 C5 178.1(6) . . . . ?
C1 N2 C3 C2 0.2(7) . . . . ?
C1 N3 C15 C16 128.0(6) . . . . ?
C1 N3 C15 C17 -108.2(7) . . . . ?
C1 N3 C2 C3 -0.4(7) . . . . ?
C15 N3 C1 Ru1 -6.3(10) . . . . ?
C15 N3 C1 N2 175.1(5) . . . . ?
C15 N3 C2 C3 -174.9(6) . . . . ?
C2 N3 C1 Ru1 179.1(6) . . . . ?
C2 N3 C1 N2 0.5(6) . . . . ?
C2 N3 C15 C16 -58.1(8) . . . . ?
C2 N3 C15 C17 65.7(8) . . . . ?
C9 N4 C11 Ru1 -173.3(4) . . . . ?
C9 N4 C11 N5 2.1(6) . . . . ?
C9 N4 C8 N1 173.2(6) . . . . ?
C9 N4 C8 C7 -6.9(10) . . . . ?
C3 N2 C4 N1 -175.9(6) . . . . ?
C3 N2 C4 C5 2.4(10) . . . . ?
C3 N2 C1 Ru1 -179.5(4) . . . . ?
C3 N2 C1 N3 -0.4(6) . . . . ?
C10 N5 C11 Ru1 170.2(6) . . . . ?
C10 N5 C11 N4 -2.4(6) . . . . ?
C10 N5 C12 C13 54.6(9) . . . . ?
C10 N5 C12 C14 -69.3(8) . . . . ?
C12 N5 C11 Ru1 -8.4(10) . . . . ?
C12 N5 C11 N4 179.0(5) . . . . ?
C12 N5 C10 C9 -179.6(6) . . . . ?
C5 C6 C7 C8 2.6(10) . . . . ?
C8 N4 C11 Ru1 5.0(6) . . . . ?
C8 N4 C11 N5 -179.6(5) . . . . ?
C8 N4 C9 C10 -179.2(6) . . . . ?
C8 N1 C4 N2 -179.5(5) . . . . ?
C8 N1 C4 C5 2.0(8) . . . . ?
C7 C6 C5 C4 -2.8(10) . . . . ?
# start Validation Reply Form
_vrf_PLAT971_aks171a8            
;
PROBLEM: Check Calcd Resid. Dens. 0.93Ang From Ru1 2.59 eA-3
RESPONSE: The inefficient absorption correction (due to use of
Cu-source) is responsible for the residual densities around Ru.
;
# end Validation Reply Form
_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
- B-factor correction
;
