# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_aks259a1
_database_code_depnum_ccdc_archive 'CCDC 2335921'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H44 Cl N5 P2 Ru, [+ solvents]'
_chemical_formula_sum            'C56 H44 Cl N5 P2 Ru'
_chemical_formula_weight         985.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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'

_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                   16.6067(2)
_cell_length_b                   18.5906(2)
_cell_length_c                   19.4595(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.968(2)
_cell_angle_gamma                90
_cell_volume                     5446.24(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31670
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.0380
_cell_measurement_theta_min      2.3890
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.2013
0 -1 0 0.0883
0 1 0 0.1662
0 0 -1 0.2082
0 0 1 0.2339
-1 -1 1 0.1439
1 1 -1 0.1871
1 1 1 0.2297
-1 0 1 0.1238
1 0 -1 0.1535
-1 1 1 0.0606
1 -1 -1 0.1094
-1 0 -1 0.1892
1 0 1 0.2082

_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9987 0.0001 0.0000 0.0304 -0.0198 -0.0300
0.0000 -0.9989 0.0001 0.0280 0.0215 0.0143
-0.0000 0.9989 -0.0001 -0.0280 -0.0215 -0.0143
0.0001 -0.0001 -0.9988 -0.0036 -0.0187 0.0353
-0.0001 0.0001 0.9988 0.0036 0.0187 -0.0353
-0.9987 -0.9989 0.9989 0.0012 0.0601 0.0089
0.9987 0.9989 -0.9989 -0.0012 -0.0601 -0.0089
0.9986 0.9992 0.9988 0.0059 -0.0226 -0.0796
-0.9987 0.0000 0.9988 -0.0268 0.0385 -0.0054
0.9987 -0.0000 -0.9988 0.0268 -0.0385 0.0054
-0.9987 0.9989 0.9988 -0.0549 0.0170 -0.0196
0.9987 -0.9989 -0.9988 0.0549 -0.0170 0.0196
-0.9986 -0.0003 -0.9989 -0.0340 0.0010 0.0653
0.9986 0.0003 0.9989 0.0340 -0.0010 -0.0653

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.183
_diffrn_reflns_theta_min         1.741
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  25.10   0.30   17.00    --   18.09 -95.00 163.00  167
  2  ω    -47.00 -20.90   0.30   17.00    --  -19.42  95.00 -85.00   87
  3  ω      4.00  44.20   0.30   17.00    --   18.09  77.00 -30.00  134
  4  ω    -36.00  37.20   0.30   17.00    --   18.09 -57.00-150.00  244
  5  ω     34.00  91.00   0.30   17.00    --   18.09  37.00  30.00  190
  6  ω     43.00  91.00   0.30   17.00    --   18.09  37.00 -60.00  160
  7  ω     62.00  87.20   0.30   17.00    --   18.09  77.00 -30.00   84
  8  ω    -19.00  59.00   0.30   17.00    --   18.09 -99.00  90.00  260
  9  ω    -11.00  25.00   0.30   17.00    --   18.09  77.00-150.00  120
 10  ω     30.00  58.80   0.30   17.00    --   18.09 -99.00 -60.00   96
 11  ω    -29.00  -2.00   0.30   17.00    --  -19.42  37.00-180.00   90
 12  ω    -39.00  47.10   0.30   17.00    --  -19.42  57.00 -30.00  287
 13  ω     17.00  51.80   0.30   17.00    --  -19.42  37.00-180.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0304532000
_diffrn_orient_matrix_UB_12      -0.0280488000
_diffrn_orient_matrix_UB_13      0.0035699000
_diffrn_orient_matrix_UB_21      -0.0198054000
_diffrn_orient_matrix_UB_22      -0.0215468000
_diffrn_orient_matrix_UB_23      0.0187697000
_diffrn_orient_matrix_UB_31      -0.0299935000
_diffrn_orient_matrix_UB_32      -0.0142707000
_diffrn_orient_matrix_UB_33      -0.0353834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11526
_reflns_number_total             13643
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         13643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.029
_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)+(0.0355P)²+1.6195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0857
_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:
 C7(H7), C44(H44), C32(H32), C5(H5), C22(H22), C34(H34), C6(H6), C16(H16),
 C43(H43), C52(H52), C38(H38), C28(H28), C17(H17), C50(H50), C13(H13), C26(H26),
  C46(H46), C35(H35), C23(H23), C40(H40), C56(H56), C15(H15), C42(H42),
 C14(H14), C31(H31), C36(H36), C24(H24), C49(H49), C20(H20), C18(H18), C55(H55),
  C25(H25), C29(H29), C30(H30), C41(H41), C37(H37), C19(H19), C48(H48),
 C54(H54), C47(H47), C53(H53)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_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 0.50211(2) 0.74399(2) 0.27290(2) 0.03044(5) Uani 1 1 d . . . . .
P1 P 0.45080(3) 0.65556(2) 0.33307(2) 0.03465(9) Uani 1 1 d . . . . .
P2 P 0.53202(3) 0.84083(2) 0.20778(2) 0.03589(10) Uani 1 1 d . . . . .
Cl1 Cl 0.41413(3) 0.68780(3) 0.14792(2) 0.04572(11) Uani 1 1 d . . . . .
N3 N 0.57837(8) 0.78804(7) 0.37320(7) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.68804(8) 0.71826(8) 0.36802(7) 0.0356(3) Uani 1 1 d . . . . .
N2 N 0.45492(9) 0.84807(7) 0.36041(8) 0.0371(3) Uani 1 1 d . . . . .
N5 N 0.66456(9) 0.64559(8) 0.27403(8) 0.0403(3) Uani 1 1 d . . . . .
N1 N 0.32658(9) 0.82763(8) 0.25937(8) 0.0427(3) Uani 1 1 d . . . . .
C8 C 0.66469(11) 0.76887(9) 0.40947(9) 0.0354(3) Uani 1 1 d . . . . .
C1 C 0.41109(11) 0.81037(9) 0.28949(9) 0.0356(3) Uani 1 1 d . . . . .
C11 C 0.62189(10) 0.69371(9) 0.29867(9) 0.0346(3) Uani 1 1 d . . . . .
C4 C 0.54392(11) 0.83662(9) 0.40489(9) 0.0365(3) Uani 1 1 d . . . . .
C33 C 0.50098(11) 0.56544(9) 0.34746(10) 0.0411(4) Uani 1 1 d . . . . .
C45 C 0.59089(12) 0.91389(10) 0.27257(10) 0.0438(4) Uani 1 1 d . . . . .
C3 C 0.39138(12) 0.88836(9) 0.37319(11) 0.0430(4) Uani 1 1 d . . . . .
C27 C 0.46749(12) 0.68399(9) 0.42820(9) 0.0415(4) Uani 1 1 d . . . . .
C21 C 0.33339(11) 0.62831(10) 0.29093(10) 0.0413(4) Uani 1 1 d . . . . .
C9 C 0.77033(11) 0.68596(10) 0.38384(10) 0.0404(4) Uani 1 1 d . . . . .
C10 C 0.75443(11) 0.63953(10) 0.32354(10) 0.0430(4) Uani 1 1 d . . . . .
C7 C 0.71933(12) 0.79767(11) 0.47887(9) 0.0464(4) Uani 1 1 d . . . . .
H7 H 0.778239 0.783192 0.504068 0.056 Uiso 1 1 calc R U . . .
C51 C 0.60141(12) 0.82719(11) 0.15586(10) 0.0483(4) Uani 1 1 d . . . . .
C39 C 0.43841(11) 0.88855(10) 0.13395(10) 0.0419(4) Uani 1 1 d . . . . .
C2 C 0.31255(12) 0.87508(11) 0.30906(11) 0.0475(4) Uani 1 1 d . . . . .
C44 C 0.35167(11) 0.86814(11) 0.11518(10) 0.0456(4) Uani 1 1 d . . . . .
H44 H 0.339433 0.828548 0.138400 0.055 Uiso 1 1 calc R U . . .
C32 C 0.55163(14) 0.68135(11) 0.48802(10) 0.0515(5) Uani 1 1 d . . . . .
H32 H 0.598841 0.662404 0.480080 0.062 Uiso 1 1 calc R U . . .
C5 C 0.59647(13) 0.86884(10) 0.47359(10) 0.0472(4) Uani 1 1 d . . . . .
H5 H 0.573115 0.903341 0.494699 0.057 Uiso 1 1 calc R U . . .
C22 C 0.27173(11) 0.66063(10) 0.22629(10) 0.0458(4) Uani 1 1 d . . . . .
H22 H 0.288397 0.699043 0.204522 0.055 Uiso 1 1 calc R U . . .
C34 C 0.53144(14) 0.52615(11) 0.41448(12) 0.0542(5) Uani 1 1 d . . . . .
H34 H 0.532770 0.547181 0.458313 0.065 Uiso 1 1 calc R U . . .
C6 C 0.68416(13) 0.84837(11) 0.50968(10) 0.0510(5) Uani 1 1 d . . . . .
H6 H 0.720314 0.869313 0.555887 0.061 Uiso 1 1 calc R U . . .
C16 C 0.85538(12) 0.69316(12) 0.44120(11) 0.0530(5) Uani 1 1 d . . . . .
H16 H 0.867221 0.723582 0.482282 0.064 Uiso 1 1 calc R U . . .
C43 C 0.28281(13) 0.90758(13) 0.06107(12) 0.0596(5) Uani 1 1 d . . . . .
H43 H 0.224382 0.894308 0.048963 0.072 Uiso 1 1 calc R U . . .
C52 C 0.59287(16) 0.76377(14) 0.11701(13) 0.0647(6) Uani 1 1 d . . . . .
H52 H 0.555324 0.727953 0.119912 0.078 Uiso 1 1 calc R U . . .
C38 C 0.49903(15) 0.53284(12) 0.28301(12) 0.0584(5) Uani 1 1 d . . . . .
H38 H 0.478873 0.558404 0.237739 0.070 Uiso 1 1 calc R U . . .
C28 C 0.39890(15) 0.71467(11) 0.44083(12) 0.0555(5) Uani 1 1 d . . . . .
H28 H 0.342244 0.717824 0.401612 0.067 Uiso 1 1 calc R U . . .
C17 C 0.39251(15) 0.93172(11) 0.43158(13) 0.0575(5) Uani 1 1 d . . . . .
H17 H 0.444567 0.939713 0.474901 0.069 Uiso 1 1 calc R U . . .
C50 C 0.68186(13) 0.90876(12) 0.31699(12) 0.0592(5) Uani 1 1 d . . . . .
H50 H 0.713068 0.868984 0.312200 0.071 Uiso 1 1 calc R U . . .
C13 C 0.82066(13) 0.59886(12) 0.31721(13) 0.0584(5) Uani 1 1 d . . . . .
H13 H 0.808973 0.567592 0.276804 0.070 Uiso 1 1 calc R U . . .
C12 C 0.62552(13) 0.60349(12) 0.20468(11) 0.0548(5) Uani 1 1 d . . . . .
H12A H 0.631392 0.553201 0.217034 0.082 Uiso 1 1 calc R U . . .
H12B H 0.655650 0.614038 0.173239 0.082 Uiso 1 1 calc R U . . .
H12C H 0.563750 0.615446 0.177992 0.082 Uiso 1 1 calc R U . . .
C26 C 0.30670(14) 0.57210(12) 0.32322(13) 0.0598(5) Uani 1 1 d . . . . .
H26 H 0.347733 0.550437 0.367115 0.072 Uiso 1 1 calc R U . . .
C46 C 0.54671(15) 0.97265(12) 0.28315(13) 0.0624(6) Uani 1 1 d . . . . .
H46 H 0.485686 0.976937 0.254995 0.075 Uiso 1 1 calc R U . . .
C35 C 0.55979(15) 0.45585(12) 0.41627(14) 0.0650(6) Uani 1 1 d . . . . .
H35 H 0.580392 0.430035 0.461395 0.078 Uiso 1 1 calc R U . . .
C23 C 0.18469(13) 0.63572(13) 0.19374(12) 0.0588(5) Uani 1 1 d . . . . .
H23 H 0.143172 0.657485 0.150144 0.071 Uiso 1 1 calc R U . . .
C40 C 0.45412(14) 0.94649(12) 0.09652(13) 0.0639(6) Uani 1 1 d . . . . .
H40 H 0.512366 0.959964 0.108127 0.077 Uiso 1 1 calc R U . . .
C56 C 0.65755(14) 0.88015(14) 0.14953(14) 0.0653(6) Uani 1 1 d . . . . .
H56 H 0.664517 0.923375 0.175491 0.078 Uiso 1 1 calc R U . . .
C15 C 0.92174(14) 0.65288(14) 0.43431(14) 0.0688(6) Uani 1 1 d . . . . .
H15 H 0.979489 0.656894 0.471642 0.083 Uiso 1 1 calc R U . . .
C42 C 0.29897(15) 0.96520(13) 0.02538(14) 0.0704(7) Uani 1 1 d . . . . .
H42 H 0.252006 0.991164 -0.010213 0.085 Uiso 1 1 calc R U . . .
C14 C 0.90544(14) 0.60721(14) 0.37438(15) 0.0700(7) Uani 1 1 d . . . . .
H14 H 0.952227 0.581390 0.372121 0.084 Uiso 1 1 calc R U . . .
C31 C 0.56596(18) 0.70656(13) 0.55922(12) 0.0691(7) Uani 1 1 d . . . . .
H31 H 0.622209 0.703436 0.599010 0.083 Uiso 1 1 calc R U . . .
C36 C 0.55772(16) 0.42417(12) 0.35230(16) 0.0715(7) Uani 1 1 d . . . . .
H36 H 0.577054 0.376989 0.353915 0.086 Uiso 1 1 calc R U . . .
C24 C 0.15987(15) 0.57913(14) 0.22574(15) 0.0741(7) Uani 1 1 d . . . . .
H24 H 0.101926 0.561911 0.202940 0.089 Uiso 1 1 calc R U . . .
C49 C 0.72624(17) 0.96257(16) 0.36833(14) 0.0775(8) Uani 1 1 d . . . . .
H49 H 0.787275 0.959087 0.396902 0.093 Uiso 1 1 calc R U . . .
C20 C 0.23364(15) 0.90744(13) 0.30070(15) 0.0676(6) Uani 1 1 d . . . . .
H20 H 0.181255 0.899626 0.257626 0.081 Uiso 1 1 calc R U . . .
C18 C 0.31294(17) 0.96255(13) 0.42263(16) 0.0737(7) Uani 1 1 d . . . . .
H18 H 0.311560 0.991561 0.461048 0.088 Uiso 1 1 calc R U . . .
C55 C 0.70298(19) 0.8688(2) 0.10488(18) 0.0910(9) Uani 1 1 d . . . . .
H55 H 0.739479 0.904772 0.100452 0.109 Uiso 1 1 calc R U . . .
C25 C 0.21990(15) 0.54773(14) 0.29114(15) 0.0743(7) Uani 1 1 d . . . . .
H25 H 0.202399 0.510427 0.313661 0.089 Uiso 1 1 calc R U . . .
C29 C 0.4154(2) 0.74086(13) 0.51292(17) 0.0752(8) Uani 1 1 d . . . . .
H29 H 0.369459 0.761904 0.521222 0.090 Uiso 1 1 calc R U . . .
C30 C 0.4976(2) 0.73599(15) 0.57098(15) 0.0806(9) Uani 1 1 d . . . . .
H30 H 0.507207 0.752750 0.618867 0.097 Uiso 1 1 calc R U . . .
C41 C 0.38522(16) 0.98465(14) 0.04239(15) 0.0783(8) Uani 1 1 d . . . . .
H41 H 0.397018 1.023221 0.017613 0.094 Uiso 1 1 calc R U . . .
C37 C 0.52697(19) 0.46217(13) 0.28539(16) 0.0760(7) Uani 1 1 d . . . . .
H37 H 0.524901 0.440418 0.241638 0.091 Uiso 1 1 calc R U . . .
C19 C 0.23534(17) 0.95147(15) 0.35815(17) 0.0803(8) Uani 1 1 d . . . . .
H19 H 0.183393 0.974172 0.353538 0.096 Uiso 1 1 calc R U . . .
C48 C 0.6820(2) 1.01982(16) 0.37728(15) 0.0852(8) Uani 1 1 d . . . . .
H48 H 0.712365 1.055583 0.411988 0.102 Uiso 1 1 calc R U . . .
C54 C 0.6945(2) 0.8057(2) 0.06766(18) 0.1033(11) Uani 1 1 d . . . . .
H54 H 0.725517 0.798111 0.038175 0.124 Uiso 1 1 calc R U . . .
C47 C 0.59244(19) 1.02526(15) 0.33529(16) 0.0843(8) Uani 1 1 d . . . . .
H47 H 0.561912 1.064699 0.341817 0.101 Uiso 1 1 calc R U . . .
C53 C 0.6398(2) 0.75286(18) 0.07358(18) 0.0941(10) Uani 1 1 d . . . . .
H53 H 0.634361 0.709454 0.048234 0.113 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 2.3753(4) . ?
Ru1 P2 2.3716(5) . ?
Ru1 Cl1 2.4780(4) . ?
Ru1 N3 1.9993(12) . ?
Ru1 C1 2.0796(16) . ?
Ru1 C11 2.0590(16) . ?
P1 C33 1.8393(18) . ?
P1 C27 1.8303(17) . ?
P1 C21 1.8387(17) . ?
P2 C45 1.8301(19) . ?
P2 C51 1.8427(19) . ?
P2 C39 1.8392(17) . ?
N3 C8 1.351(2) . ?
N3 C4 1.349(2) . ?
N4 C8 1.397(2) . ?
N4 C11 1.409(2) . ?
N4 C9 1.403(2) . ?
N2 C1 1.441(2) . ?
N2 C4 1.378(2) . ?
N2 C3 1.399(2) . ?
N5 C11 1.349(2) . ?
N5 C10 1.398(2) . ?
N5 C12 1.455(2) . ?
N1 C1 1.312(2) . ?
N1 C2 1.399(2) . ?
C8 C7 1.378(2) . ?
C4 C5 1.387(2) . ?
C33 C34 1.391(3) . ?
C33 C38 1.381(3) . ?
C45 C50 1.391(3) . ?
C45 C46 1.379(3) . ?
C3 C2 1.397(3) . ?
C3 C17 1.387(3) . ?
C27 C32 1.392(3) . ?
C27 C28 1.385(3) . ?
C21 C22 1.380(2) . ?
C21 C26 1.385(3) . ?
C9 C10 1.389(3) . ?
C9 C16 1.388(2) . ?
C10 C13 1.382(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.373(3) . ?
C51 C52 1.375(3) . ?
C51 C56 1.397(3) . ?
C39 C44 1.381(2) . ?
C39 C40 1.385(3) . ?
C2 C20 1.388(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.392(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(3) . ?
C6 H6 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.385(3) . ?
C43 H43 0.9300 . ?
C43 C42 1.363(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.388(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.398(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C50 H50 0.9300 . ?
C50 C49 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C25 1.383(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.364(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.374(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.375(3) . ?
C14 H14 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.365(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.376(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(3) . ?
C49 H49 0.9300 . ?
C49 C48 1.346(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.376(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(4) . ?
C55 H55 0.9300 . ?
C55 C54 1.355(5) . ?
C25 H25 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.358(4) . ?
C30 H30 0.9300 . ?
C41 H41 0.9300 . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.365(4) . ?
C54 H54 0.9300 . ?
C54 C53 1.374(5) . ?
C47 H47 0.9300 . ?
C53 H53 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 90.373(16) . . ?
P2 Ru1 P1 171.245(15) . . ?
P2 Ru1 Cl1 88.011(16) . . ?
N3 Ru1 P1 90.77(4) . . ?
N3 Ru1 P2 91.23(4) . . ?
N3 Ru1 Cl1 177.27(4) . . ?
N3 Ru1 C1 78.91(6) . . ?
N3 Ru1 C11 78.43(6) . . ?
C1 Ru1 P1 84.18(5) . . ?
C1 Ru1 P2 87.84(5) . . ?
C1 Ru1 Cl1 103.67(5) . . ?
C11 Ru1 P1 94.39(5) . . ?
C11 Ru1 P2 94.36(5) . . ?
C11 Ru1 Cl1 99.00(4) . . ?
C11 Ru1 C1 157.28(6) . . ?
C33 P1 Ru1 118.14(6) . . ?
C27 P1 Ru1 111.48(6) . . ?
C27 P1 C33 104.10(8) . . ?
C27 P1 C21 102.12(8) . . ?
C21 P1 Ru1 120.29(6) . . ?
C21 P1 C33 98.28(8) . . ?
C45 P2 Ru1 111.52(6) . . ?
C45 P2 C51 101.77(9) . . ?
C45 P2 C39 102.10(8) . . ?
C51 P2 Ru1 120.60(7) . . ?
C39 P2 Ru1 119.01(6) . . ?
C39 P2 C51 98.98(8) . . ?
C8 N3 Ru1 119.81(11) . . ?
C4 N3 Ru1 120.28(10) . . ?
C4 N3 C8 119.91(14) . . ?
C8 N4 C11 118.50(13) . . ?
C8 N4 C9 130.09(14) . . ?
C9 N4 C11 111.41(14) . . ?
C4 N2 C1 120.03(13) . . ?
C4 N2 C3 131.33(15) . . ?
C3 N2 C1 108.46(13) . . ?
C11 N5 C10 112.13(14) . . ?
C11 N5 C12 126.26(14) . . ?
C10 N5 C12 121.61(15) . . ?
C1 N1 C2 107.70(15) . . ?
N3 C8 N4 111.59(13) . . ?
N3 C8 C7 121.60(16) . . ?
C7 C8 N4 126.81(15) . . ?
N2 C1 Ru1 109.32(10) . . ?
N1 C1 Ru1 141.84(13) . . ?
N1 C1 N2 108.75(14) . . ?
N4 C11 Ru1 111.64(11) . . ?
N5 C11 Ru1 144.39(12) . . ?
N5 C11 N4 103.95(13) . . ?
N3 C4 N2 111.44(14) . . ?
N3 C4 C5 120.94(16) . . ?
N2 C4 C5 127.62(16) . . ?
C34 C33 P1 125.69(15) . . ?
C38 C33 P1 115.22(14) . . ?
C38 C33 C34 118.76(18) . . ?
C50 C45 P2 120.09(16) . . ?
C46 C45 P2 121.85(15) . . ?
C46 C45 C50 117.90(19) . . ?
C2 C3 N2 103.84(15) . . ?
C17 C3 N2 134.94(18) . . ?
C17 C3 C2 121.19(18) . . ?
C32 C27 P1 120.38(15) . . ?
C28 C27 P1 120.89(15) . . ?
C28 C27 C32 118.46(18) . . ?
C22 C21 P1 121.71(14) . . ?
C22 C21 C26 119.05(17) . . ?
C26 C21 P1 119.20(14) . . ?
C10 C9 N4 105.10(14) . . ?
C16 C9 N4 134.54(18) . . ?
C16 C9 C10 120.33(17) . . ?
C9 C10 N5 107.39(15) . . ?
C13 C10 N5 129.85(18) . . ?
C13 C10 C9 122.72(17) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 C8 117.98(17) . . ?
C6 C7 H7 121.0 . . ?
C52 C51 P2 118.43(16) . . ?
C52 C51 C56 118.3(2) . . ?
C56 C51 P2 123.14(18) . . ?
C44 C39 P2 121.16(14) . . ?
C44 C39 C40 118.77(17) . . ?
C40 C39 P2 120.07(14) . . ?
C3 C2 N1 111.23(15) . . ?
C20 C2 N1 128.08(19) . . ?
C20 C2 C3 120.69(19) . . ?
C39 C44 H44 120.4 . . ?
C39 C44 C43 119.17(18) . . ?
C43 C44 H44 120.4 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.16(17) . . ?
C6 C5 H5 120.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.94(18) . . ?
C23 C22 H22 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C7 C6 C5 121.37(17) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C9 C16 H16 121.6 . . ?
C15 C16 C9 116.8(2) . . ?
C15 C16 H16 121.6 . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.58(19) . . ?
C42 C43 H43 119.2 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C33 C38 H38 119.8 . . ?
C33 C38 C37 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C3 C17 H17 121.4 . . ?
C18 C17 C3 117.1(2) . . ?
C18 C17 H17 121.4 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(2) . . ?
C49 C50 H50 119.8 . . ?
C10 C13 H13 121.8 . . ?
C10 C13 C14 116.4(2) . . ?
C14 C13 H13 121.8 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(2) . . ?
C47 C46 H46 119.7 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(2) . . ?
C41 C40 H40 119.3 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.5(2) . . ?
C14 C15 H15 118.8 . . ?
C43 C42 H42 120.2 . . ?
C43 C42 C41 119.5(2) . . ?
C41 C42 H42 120.2 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C50 C49 H49 119.6 . . ?
C48 C49 C50 120.7(2) . . ?
C48 C49 H49 119.6 . . ?
C2 C20 H20 121.0 . . ?
C19 C20 C2 117.9(2) . . ?
C19 C20 H20 121.0 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.9(2) . . ?
C19 C18 H18 119.1 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.8 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H25 120.3 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 119.5 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.5(2) . . ?
C42 C41 H41 120.3 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C47 119.8(2) . . ?
C47 C48 H48 120.1 . . ?
C55 C54 H54 120.1 . . ?
C55 C54 C53 119.9(3) . . ?
C53 C54 H54 120.1 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 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 C33 C34 132.80(15) . . . . ?
Ru1 P1 C33 C38 -53.97(16) . . . . ?
Ru1 P1 C27 C32 -76.24(16) . . . . ?
Ru1 P1 C27 C28 97.73(16) . . . . ?
Ru1 P1 C21 C22 -3.41(19) . . . . ?
Ru1 P1 C21 C26 174.15(15) . . . . ?
Ru1 P2 C45 C50 79.23(16) . . . . ?
Ru1 P2 C45 C46 -96.06(17) . . . . ?
Ru1 P2 C51 C52 38.10(19) . . . . ?
Ru1 P2 C51 C56 -146.65(15) . . . . ?
Ru1 P2 C39 C44 -1.10(18) . . . . ?
Ru1 P2 C39 C40 178.30(15) . . . . ?
Ru1 N3 C8 N4 0.23(19) . . . . ?
Ru1 N3 C8 C7 -179.62(13) . . . . ?
Ru1 N3 C4 N2 1.03(19) . . . . ?
Ru1 N3 C4 C5 -178.52(13) . . . . ?
P1 C33 C34 C35 173.48(16) . . . . ?
P1 C33 C38 C37 -173.68(19) . . . . ?
P1 C27 C32 C31 176.27(16) . . . . ?
P1 C27 C28 C29 -175.14(17) . . . . ?
P1 C21 C22 C23 176.32(16) . . . . ?
P1 C21 C26 C25 -176.9(2) . . . . ?
P2 C45 C50 C49 -177.45(17) . . . . ?
P2 C45 C46 C47 176.7(2) . . . . ?
P2 C51 C52 C53 176.2(2) . . . . ?
P2 C51 C56 C55 -174.97(18) . . . . ?
P2 C39 C44 C43 177.48(16) . . . . ?
P2 C39 C40 C41 -178.1(2) . . . . ?
N3 C8 C7 C6 -1.8(3) . . . . ?
N3 C4 C5 C6 -1.9(3) . . . . ?
N4 C8 C7 C6 178.41(18) . . . . ?
N4 C9 C10 N5 0.26(19) . . . . ?
N4 C9 C10 C13 178.08(18) . . . . ?
N4 C9 C16 C15 -176.8(2) . . . . ?
N2 C4 C5 C6 178.66(18) . . . . ?
N2 C3 C2 N1 1.0(2) . . . . ?
N2 C3 C2 C20 -178.96(19) . . . . ?
N2 C3 C17 C18 -179.4(2) . . . . ?
N5 C10 C13 C14 176.6(2) . . . . ?
N1 C2 C20 C19 178.7(2) . . . . ?
C8 N3 C4 N2 -178.75(14) . . . . ?
C8 N3 C4 C5 1.7(2) . . . . ?
C8 N4 C11 Ru1 2.05(18) . . . . ?
C8 N4 C11 N5 -179.05(14) . . . . ?
C8 N4 C9 C10 179.40(16) . . . . ?
C8 N4 C9 C16 -2.9(3) . . . . ?
C8 C7 C6 C5 1.6(3) . . . . ?
C1 N2 C4 N3 -0.6(2) . . . . ?
C1 N2 C4 C5 178.94(17) . . . . ?
C1 N2 C3 C2 -1.49(19) . . . . ?
C1 N2 C3 C17 176.6(2) . . . . ?
C1 N1 C2 C3 0.0(2) . . . . ?
C1 N1 C2 C20 179.9(2) . . . . ?
C11 N4 C8 N3 -1.5(2) . . . . ?
C11 N4 C8 C7 178.31(17) . . . . ?
C11 N4 C9 C10 -0.95(19) . . . . ?
C11 N4 C9 C16 176.8(2) . . . . ?
C11 N5 C10 C9 0.5(2) . . . . ?
C11 N5 C10 C13 -177.1(2) . . . . ?
C4 N3 C8 N4 -179.99(14) . . . . ?
C4 N3 C8 C7 0.2(2) . . . . ?
C4 N2 C1 Ru1 -0.09(18) . . . . ?
C4 N2 C1 N1 177.24(15) . . . . ?
C4 N2 C3 C2 -176.48(17) . . . . ?
C4 N2 C3 C17 1.6(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C33 P1 C27 C32 52.18(17) . . . . ?
C33 P1 C27 C28 -133.85(16) . . . . ?
C33 P1 C21 C22 -132.98(16) . . . . ?
C33 P1 C21 C26 44.59(18) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C33 C38 C37 C36 -0.6(4) . . . . ?
C45 P2 C51 C52 162.04(17) . . . . ?
C45 P2 C51 C56 -22.71(18) . . . . ?
C45 P2 C39 C44 -124.32(16) . . . . ?
C45 P2 C39 C40 55.08(19) . . . . ?
C45 C50 C49 C48 1.4(4) . . . . ?
C45 C46 C47 C48 -0.2(4) . . . . ?
C3 N2 C1 Ru1 -175.75(11) . . . . ?
C3 N2 C1 N1 1.58(19) . . . . ?
C3 N2 C4 N3 173.95(16) . . . . ?
C3 N2 C4 C5 -6.5(3) . . . . ?
C3 C2 C20 C19 -1.4(3) . . . . ?
C3 C17 C18 C19 -0.5(4) . . . . ?
C27 P1 C33 C34 8.58(18) . . . . ?
C27 P1 C33 C38 -178.20(15) . . . . ?
C27 P1 C21 C22 120.59(16) . . . . ?
C27 P1 C21 C26 -61.85(18) . . . . ?
C27 C32 C31 C30 -1.5(3) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C21 P1 C33 C34 -96.21(17) . . . . ?
C21 P1 C33 C38 77.01(16) . . . . ?
C21 P1 C27 C32 154.05(15) . . . . ?
C21 P1 C27 C28 -31.98(17) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C21 C26 C25 C24 1.0(4) . . . . ?
C9 N4 C8 N3 178.09(15) . . . . ?
C9 N4 C8 C7 -2.1(3) . . . . ?
C9 N4 C11 Ru1 -177.64(11) . . . . ?
C9 N4 C11 N5 1.26(18) . . . . ?
C9 C10 C13 C14 -0.7(3) . . . . ?
C9 C16 C15 C14 -0.5(4) . . . . ?
C10 N5 C11 Ru1 177.16(17) . . . . ?
C10 N5 C11 N4 -1.08(19) . . . . ?
C10 C9 C16 C15 0.7(3) . . . . ?
C10 C13 C14 C15 0.8(4) . . . . ?
C51 P2 C45 C50 -50.64(17) . . . . ?
C51 P2 C45 C46 134.07(17) . . . . ?
C51 P2 C39 C44 131.50(17) . . . . ?
C51 P2 C39 C40 -49.10(19) . . . . ?
C51 C52 C53 C54 -1.1(5) . . . . ?
C51 C56 C55 C54 -1.0(4) . . . . ?
C39 P2 C45 C50 -152.63(16) . . . . ?
C39 P2 C45 C46 32.08(19) . . . . ?
C39 P2 C51 C52 -93.49(17) . . . . ?
C39 P2 C51 C56 81.76(18) . . . . ?
C39 C44 C43 C42 1.0(3) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C2 N1 C1 Ru1 174.98(16) . . . . ?
C2 N1 C1 N2 -0.94(19) . . . . ?
C2 C3 C17 C18 -1.6(3) . . . . ?
C2 C20 C19 C18 -0.7(4) . . . . ?
C44 C39 C40 C41 1.3(4) . . . . ?
C44 C43 C42 C41 0.7(4) . . . . ?
C32 C27 C28 C29 -1.1(3) . . . . ?
C32 C31 C30 C29 -0.2(4) . . . . ?
C22 C21 C26 C25 0.7(3) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C34 C33 C38 C37 0.0(3) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C16 C9 C10 N5 -177.88(17) . . . . ?
C16 C9 C10 C13 -0.1(3) . . . . ?
C16 C15 C14 C13 -0.2(4) . . . . ?
C43 C42 C41 C40 -1.4(4) . . . . ?
C52 C51 C56 C55 0.3(3) . . . . ?
C38 C33 C34 C35 0.5(3) . . . . ?
C28 C27 C32 C31 2.2(3) . . . . ?
C28 C29 C30 C31 1.3(4) . . . . ?
C17 C3 C2 N1 -177.43(18) . . . . ?
C17 C3 C2 C20 2.6(3) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C50 C45 C46 C47 1.4(3) . . . . ?
C50 C49 C48 C47 -0.2(4) . . . . ?
C12 N5 C11 Ru1 -2.7(3) . . . . ?
C12 N5 C11 N4 179.06(17) . . . . ?
C12 N5 C10 C9 -179.60(17) . . . . ?
C12 N5 C10 C13 2.8(3) . . . . ?
C26 C21 C22 C23 -1.2(3) . . . . ?
C46 C45 C50 C49 -2.0(3) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C23 C24 C25 C26 -2.2(4) . . . . ?
C40 C39 C44 C43 -1.9(3) . . . . ?
C56 C51 C52 C53 0.7(3) . . . . ?
C56 C55 C54 C53 0.7(5) . . . . ?
C49 C48 C47 C46 -0.4(4) . . . . ?
C55 C54 C53 C52 0.4(5) . . . . ?

_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 -0.411 -0.039 -0.911 1302.6 267.3 '2 toluene,4 diethylether'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.734
_oxdiff_exptl_absorpt_empirical_full_min 0.601
####################################################################### 
# 
# 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_aks258a1
_database_code_depnum_ccdc_archive 'CCDC 2335924'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H44 Cl N5 P2 Ru, C H4 O, C4 H10 O'
_chemical_formula_sum            'C61 H58 Cl N5 O2 P2 Ru'
_chemical_formula_weight         1091.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H15 N3 O2 P2 Cl2 Ru1'
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'

_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                   13.1379(4)
_cell_length_b                   24.4204(6)
_cell_length_c                   17.1734(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.432(2)
_cell_angle_gamma                90
_cell_volume                     5499.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6710
_cell_measurement_theta_min      2.1770
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.897
_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    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1438
14 -12 -15 0.1013
-18 -4 4 0.1572
1 -23 -18 0.1583
-4 22 18 0.0990
-9 19 17 0.1003
10 3 19 0.1603
-12 -8 -16 0.1488
-14 -20 -7 0.1647
0 1 -1 0.0706
0 -1 1 0.1247
-1 0 0 0.1561
1 0 0 0.1433
0 -1 0 0.1970
0 1 0 0.1352
13 25 -3 0.1153
0 0 -1 0.0844
18 4 -4 0.1316

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.2
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -0.0003 1.0003 -0.0168 -0.0341 0.0163
13.8095 -12.4032 -14.6250 0.9485 0.2814 0.1457
-18.2822 -3.9970 3.9005 -0.6227 -0.1814 -0.7612
1.1440 -23.1282 -17.9475 0.7638 0.2301 -0.6031
-4.1688 21.9125 18.1731 -0.8496 -0.2550 0.4617
-8.7056 18.7372 17.4875 -0.9364 -0.2796 0.2120
10.4330 2.8713 19.0476 -0.0130 -0.6114 0.7912
-12.0804 -8.1033 -16.4595 0.0083 0.4388 -0.8986
-13.9136 -19.8879 -6.5977 -0.0052 -0.0891 -0.9960
-0.0001 1.0008 -1.0000 -0.0015 0.0505 -0.0009
0.0001 -1.0008 1.0000 0.0015 -0.0505 0.0009
-1.0002 -0.0006 0.0003 -0.0345 0.0009 -0.0418
1.0002 0.0006 -0.0003 0.0345 -0.0009 0.0418
0.0000 -1.0005 -0.0002 0.0183 -0.0164 -0.0155
-0.0000 1.0005 0.0002 -0.0183 0.0164 0.0155
12.5610 25.1991 -2.5270 0.0148 0.4884 0.8725
-0.0000 0.0003 -1.0003 0.0168 0.0341 -0.0163
18.2821 4.0213 -3.8821 0.6219 0.1812 0.7618

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56057
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  49.00   0.50   28.00    --   18.09 -78.00-103.00  188
  2  ω    -45.00  11.00   0.50   28.00    --  -19.42 -78.00-103.00  112
  3  ω    -50.00  24.00   0.50   28.00    --  -19.42  78.00  21.00  148
  4  ω     35.00  94.00   0.50   28.00    --   18.09 178.00-150.00  118
  5  ω     -3.00  87.00   0.50   28.00    --   18.09  57.00-120.00  180
  6  ω    -63.00  54.00   0.50   28.00    --  -19.42  19.00-180.00  234
  7  ω    -49.00  41.00   0.50   28.00    --  -19.42  77.00 -90.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0344692000
_diffrn_orient_matrix_UB_12      -0.0182778000
_diffrn_orient_matrix_UB_13      -0.0168047000
_diffrn_orient_matrix_UB_21      -0.0009364000
_diffrn_orient_matrix_UB_22      0.0164344000
_diffrn_orient_matrix_UB_23      -0.0340609000
_diffrn_orient_matrix_UB_31      0.0417430000
_diffrn_orient_matrix_UB_32      0.0154548000
_diffrn_orient_matrix_UB_33      0.0163467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7920
_reflns_number_total             10821
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.076
_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)+(0.0683P)²+3.4231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), C3S(H3SA,H3SB)
2.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C49(H49), C48(H48), C28(H28), C40(H40), C56(H56), C46(H46),
 C26(H26), C17(H17), C47(H47), C20(H20), C7(H7), C32(H32), C52(H52), C16(H16),
 C19(H19), C18(H18), C23(H23), C5(H5), C38(H38), C22(H22), C6(H6), C29(H29),
 C55(H55), C24(H24), C34(H34), C15(H15), C13(H13), C41(H41), C25(H25), C31(H31),
  C54(H54), C44(H44), C36(H36), C42(H42), C53(H53), C30(H30), C35(H35),
 C37(H37), C14(H14), C43(H43)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), C5S(H5SA,H5SB,
 H5SC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_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 0.44728(2) 0.62266(2) 0.65183(2) 0.04817(13) Uani 1 1 d . . . . .
P1 P 0.57108(8) 0.57593(5) 0.73315(6) 0.0528(3) Uani 1 1 d . . . . .
P2 P 0.32946(8) 0.66818(5) 0.56418(6) 0.0545(3) Uani 1 1 d . . . . .
Cl1 Cl 0.52732(10) 0.58404(5) 0.53924(6) 0.0698(3) Uani 1 1 d . . . . .
N2 N 0.4946(3) 0.72357(15) 0.7335(2) 0.0601(9) Uani 1 1 d . . . . .
N3 N 0.3828(3) 0.65422(16) 0.74361(19) 0.0548(9) Uani 1 1 d . . . . .
N1 N 0.6004(3) 0.72464(17) 0.6361(2) 0.0664(10) Uani 1 1 d . . . . .
N4 N 0.2853(3) 0.57727(17) 0.7376(2) 0.0612(9) Uani 1 1 d . . . . .
N5 N 0.3089(3) 0.51363(16) 0.6525(2) 0.0651(10) Uani 1 1 d . . . . .
C1 C 0.5287(3) 0.69514(19) 0.6666(2) 0.0566(10) Uani 1 1 d . . . . .
C21 C 0.5546(3) 0.50164(19) 0.7420(3) 0.0604(11) Uani 1 1 d . . . . .
C45 C 0.3702(3) 0.69958(18) 0.4739(2) 0.0550(10) Uani 1 1 d . . . . .
C33 C 0.7056(3) 0.5776(2) 0.7105(3) 0.0607(11) Uani 1 1 d . . . . .
C27 C 0.5775(4) 0.6021(2) 0.8334(3) 0.0624(11) Uani 1 1 d . . . . .
C51 C 0.2739(3) 0.7276(2) 0.6111(3) 0.0671(13) Uani 1 1 d . . . . .
C4 C 0.4163(3) 0.7026(2) 0.7741(3) 0.0613(11) Uani 1 1 d . . . . .
C8 C 0.3057(3) 0.6267(2) 0.7758(3) 0.0613(11) Uani 1 1 d . . . . .
C50 C 0.3013(4) 0.7138(2) 0.4154(3) 0.0690(12) Uani 1 1 d . . . . .
H50 H 0.232937 0.705137 0.419777 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5504(4) 0.7721(2) 0.7417(3) 0.0731(14) Uani 1 1 d . . . . .
C11 C 0.3434(3) 0.56392(19) 0.6738(2) 0.0582(11) Uani 1 1 d . . . . .
C49 C 0.3298(5) 0.7406(2) 0.3500(3) 0.0808(15) Uani 1 1 d . . . . .
H49 H 0.280782 0.749485 0.310715 0.097 Uiso 1 1 calc R U . . .
C48 C 0.4286(5) 0.7541(2) 0.3419(3) 0.0828(15) Uani 1 1 d . . . . .
H48 H 0.447482 0.773489 0.298468 0.099 Uiso 1 1 calc R U . . .
C28 C 0.4989(4) 0.5931(2) 0.8818(3) 0.0767(14) Uani 1 1 d . . . . .
H28 H 0.444309 0.571174 0.864512 0.092 Uiso 1 1 calc R U . . .
C40 C 0.2469(5) 0.5786(2) 0.4884(3) 0.0862(17) Uani 1 1 d . . . . .
H40 H 0.315360 0.569007 0.487574 0.103 Uiso 1 1 calc R U . . .
C39 C 0.2207(4) 0.6270(2) 0.5238(3) 0.0702(14) Uani 1 1 d . . . . .
C2 C 0.6140(4) 0.7717(2) 0.6804(3) 0.0753(14) Uani 1 1 d . . . . .
C56 C 0.3157(4) 0.7788(2) 0.6014(3) 0.0790(15) Uani 1 1 d . . . . .
H56 H 0.366979 0.783154 0.566822 0.095 Uiso 1 1 calc R U . . .
C46 C 0.4717(4) 0.7119(2) 0.4655(3) 0.0742(14) Uani 1 1 d . . . . .
H46 H 0.520829 0.702114 0.504297 0.089 Uiso 1 1 calc R U . . .
C9 C 0.2188(3) 0.5344(2) 0.7539(3) 0.0709(14) Uani 1 1 d . . . . .
C26 C 0.5316(5) 0.4746(2) 0.8088(3) 0.0942(18) Uani 1 1 d . . . . .
H26 H 0.521875 0.494417 0.854013 0.113 Uiso 1 1 calc R U . . .
C17 C 0.5518(5) 0.8150(2) 0.7962(4) 0.099(2) Uani 1 1 d . . . . .
H17 H 0.509543 0.815552 0.837714 0.118 Uiso 1 1 calc R U . . .
C12 C 0.3477(4) 0.4808(2) 0.5907(3) 0.0828(15) Uani 1 1 d . . . . .
H12A H 0.294294 0.474538 0.551118 0.124 Uiso 1 1 calc R U . . .
H12B H 0.371594 0.446349 0.611594 0.124 Uiso 1 1 calc R U . . .
H12C H 0.403018 0.499766 0.568452 0.124 Uiso 1 1 calc R U . . .
C47 C 0.5001(4) 0.7387(3) 0.3991(3) 0.0904(17) Uani 1 1 d . . . . .
H47 H 0.568587 0.746454 0.393311 0.109 Uiso 1 1 calc R U . . .
C20 C 0.6826(5) 0.8148(3) 0.6699(4) 0.103(2) Uani 1 1 d . . . . .
H20 H 0.725326 0.814882 0.628593 0.124 Uiso 1 1 calc R U . . .
C7 C 0.2587(4) 0.6476(3) 0.8391(3) 0.0856(17) Uani 1 1 d . . . . .
H7 H 0.205294 0.629189 0.860759 0.103 Uiso 1 1 calc R U . . .
C32 C 0.6555(5) 0.6355(2) 0.8605(3) 0.0889(17) Uani 1 1 d . . . . .
H32 H 0.708386 0.643057 0.828415 0.107 Uiso 1 1 calc R U . . .
C52 C 0.1982(4) 0.7215(3) 0.6638(3) 0.0866(17) Uani 1 1 d . . . . .
H52 H 0.170079 0.687432 0.673637 0.104 Uiso 1 1 calc R U . . .
C16 C 0.1513(4) 0.5261(3) 0.8128(3) 0.0895(18) Uani 1 1 d . . . . .
H16 H 0.141938 0.552033 0.851387 0.107 Uiso 1 1 calc R U . . .
C10 C 0.2335(4) 0.4944(2) 0.6991(3) 0.0719(13) Uani 1 1 d . . . . .
C19 C 0.6840(7) 0.8571(3) 0.7234(6) 0.125(3) Uani 1 1 d . . . . .
H19 H 0.728764 0.886208 0.718167 0.150 Uiso 1 1 calc R U . . .
C18 C 0.6214(6) 0.8570(3) 0.7834(5) 0.116(3) Uani 1 1 d . . . . .
H18 H 0.624965 0.886331 0.817875 0.139 Uiso 1 1 calc R U . . .
C23 C 0.5622(5) 0.4136(2) 0.6787(4) 0.0888(16) Uani 1 1 d . . . . .
H23 H 0.573131 0.393578 0.633878 0.107 Uiso 1 1 calc R U . . .
C5 C 0.3720(4) 0.7254(3) 0.8380(3) 0.0844(17) Uani 1 1 d . . . . .
H5 H 0.394419 0.758674 0.859013 0.101 Uiso 1 1 calc R U . . .
C38 C 0.7426(4) 0.6136(2) 0.6601(3) 0.0828(16) Uani 1 1 d . . . . .
H38 H 0.698653 0.638013 0.633596 0.099 Uiso 1 1 calc R U . . .
C22 C 0.5692(4) 0.4697(2) 0.6773(3) 0.0784(15) Uani 1 1 d . . . . .
H22 H 0.584412 0.486876 0.631081 0.094 Uiso 1 1 calc R U . . .
C6 C 0.2941(5) 0.6971(3) 0.8690(3) 0.096(2) Uani 1 1 d . . . . .
H6 H 0.263821 0.711700 0.911881 0.115 Uiso 1 1 calc R U . . .
C29 C 0.4994(5) 0.6164(3) 0.9562(3) 0.104(2) Uani 1 1 d . . . . .
H29 H 0.445822 0.609931 0.988086 0.125 Uiso 1 1 calc R U . . .
C55 C 0.2827(6) 0.8238(3) 0.6423(4) 0.110(2) Uani 1 1 d . . . . .
H55 H 0.311893 0.857946 0.634761 0.132 Uiso 1 1 calc R U . . .
C24 C 0.5398(5) 0.3874(2) 0.7442(4) 0.0959(19) Uani 1 1 d . . . . .
H24 H 0.535957 0.349399 0.745308 0.115 Uiso 1 1 calc R U . . .
C34 C 0.7732(4) 0.5413(3) 0.7478(4) 0.099(2) Uani 1 1 d . . . . .
H34 H 0.749329 0.515664 0.782282 0.118 Uiso 1 1 calc R U . . .
C15 C 0.0993(5) 0.4769(4) 0.8100(5) 0.116(3) Uani 1 1 d . . . . .
H15 H 0.053117 0.470067 0.847745 0.139 Uiso 1 1 calc R U . . .
C13 C 0.1807(4) 0.4460(3) 0.6972(4) 0.0958(19) Uani 1 1 d . . . . .
H13 H 0.189838 0.419527 0.659324 0.115 Uiso 1 1 calc R U . . .
C41 C 0.1728(7) 0.5436(3) 0.4537(4) 0.120(3) Uani 1 1 d . . . . .
H41 H 0.190704 0.511133 0.429818 0.144 Uiso 1 1 calc R U . . .
C25 C 0.5227(6) 0.4177(3) 0.8095(4) 0.115(2) Uani 1 1 d . . . . .
H25 H 0.504934 0.400080 0.854698 0.137 Uiso 1 1 calc R U . . .
C31 C 0.6576(6) 0.6580(3) 0.9332(4) 0.115(2) Uani 1 1 d . . . . .
H31 H 0.712540 0.679839 0.949996 0.138 Uiso 1 1 calc R U . . .
C54 C 0.2083(6) 0.8184(4) 0.6932(4) 0.115(3) Uani 1 1 d . . . . .
H54 H 0.187304 0.848361 0.721406 0.139 Uiso 1 1 calc R U . . .
C44 C 0.1191(4) 0.6425(4) 0.5238(4) 0.115(3) Uani 1 1 d . . . . .
H44 H 0.101069 0.675778 0.545545 0.138 Uiso 1 1 calc R U . . .
C36 C 0.9114(5) 0.5808(4) 0.6850(5) 0.118(3) Uani 1 1 d . . . . .
H36 H 0.980860 0.583394 0.677738 0.142 Uiso 1 1 calc R U . . .
C42 C 0.0709(7) 0.5595(5) 0.4562(5) 0.149(4) Uani 1 1 d . . . . .
H42 H 0.020125 0.536842 0.434074 0.179 Uiso 1 1 calc R U . . .
C53 C 0.1659(5) 0.7695(4) 0.7021(4) 0.116(3) Uani 1 1 d . . . . .
H53 H 0.112422 0.766665 0.734943 0.139 Uiso 1 1 calc R U . . .
C30 C 0.5811(6) 0.6492(3) 0.9820(4) 0.115(2) Uani 1 1 d . . . . .
H30 H 0.583539 0.664823 1.031485 0.138 Uiso 1 1 calc R U . . .
C35 C 0.8760(5) 0.5429(4) 0.7343(5) 0.128(3) Uani 1 1 d . . . . .
H35 H 0.920677 0.517941 0.758891 0.154 Uiso 1 1 calc R U . . .
C37 C 0.8458(5) 0.6144(3) 0.6472(5) 0.115(2) Uani 1 1 d . . . . .
H37 H 0.869687 0.639043 0.611287 0.138 Uiso 1 1 calc R U . . .
C14 C 0.1119(6) 0.4388(4) 0.7560(6) 0.122(3) Uani 1 1 d . . . . .
H14 H 0.074163 0.406661 0.757191 0.146 Uiso 1 1 calc R U . . .
C43 C 0.0442(6) 0.6075(5) 0.4905(4) 0.138(4) Uani 1 1 d . . . . .
H43 H -0.024295 0.616925 0.491769 0.166 Uiso 1 1 calc R U . . .
O1S O 0.7350(5) 0.7190(4) 0.5151(5) 0.203(4) Uani 1 1 d . . . . .
H1S H 0.793194 0.723624 0.533950 0.305 Uiso 1 1 calc R U . . .
O2S O 0.1259(9) 0.5668(5) 0.9907(5) 0.211(4) Uani 1 1 d . . . . .
C1S C 0.7303(9) 0.6581(6) 0.4567(8) 0.213(6) Uani 1 1 d . . . . .
H1SA H 0.670007 0.658621 0.422239 0.320 Uiso 1 1 calc R U . . .
H1SB H 0.728889 0.626574 0.490008 0.320 Uiso 1 1 calc R U . . .
H1SC H 0.789472 0.656505 0.426592 0.320 Uiso 1 1 calc R U . . .
C4S C 0.0473(12) 0.6017(10) 1.0117(8) 0.261(10) Uani 1 1 d . . . . .
H4SA H 0.017415 0.586068 1.056966 0.313 Uiso 1 1 calc R U . . .
H4SB H 0.077732 0.636396 1.027785 0.313 Uiso 1 1 calc R U . . .
C2S C 0.2599(14) 0.5050(8) 1.0128(11) 0.282(11) Uani 1 1 d . . . . .
H2SA H 0.295350 0.516956 0.968553 0.424 Uiso 1 1 calc R U . . .
H2SB H 0.220910 0.472782 0.999141 0.424 Uiso 1 1 calc R U . . .
H2SC H 0.308451 0.496690 1.055190 0.424 Uiso 1 1 calc R U . . .
C3S C 0.1917(18) 0.5483(10) 1.0364(9) 0.302(13) Uani 1 1 d . . . . .
H3SA H 0.157687 0.534855 1.081189 0.363 Uiso 1 1 calc R U . . .
H3SB H 0.234135 0.578789 1.054477 0.363 Uiso 1 1 calc R U . . .
C5S C -0.0293(13) 0.6123(7) 0.9574(12) 0.279(9) Uani 1 1 d . . . . .
H5SA H -0.001350 0.619173 0.908016 0.418 Uiso 1 1 calc R U . . .
H5SB H -0.066701 0.643824 0.972948 0.418 Uiso 1 1 calc R U . . .
H5SC H -0.074252 0.581268 0.952932 0.418 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 2.3720(11) . ?
Ru1 P2 2.3703(12) . ?
Ru1 Cl1 2.4448(11) . ?
Ru1 N3 1.989(3) . ?
Ru1 C1 2.076(5) . ?
Ru1 C11 2.031(5) . ?
P1 C21 1.834(5) . ?
P1 C33 1.833(5) . ?
P1 C27 1.834(5) . ?
P2 C45 1.838(4) . ?
P2 C51 1.833(5) . ?
P2 C39 1.849(5) . ?
N2 C1 1.437(5) . ?
N2 C4 1.375(6) . ?
N2 C3 1.397(6) . ?
N3 C4 1.356(6) . ?
N3 C8 1.359(6) . ?
N1 C1 1.318(6) . ?
N1 C2 1.385(7) . ?
N4 C8 1.393(6) . ?
N4 C11 1.410(5) . ?
N4 C9 1.402(6) . ?
N5 C11 1.352(6) . ?
N5 C12 1.447(6) . ?
N5 C10 1.393(6) . ?
C21 C26 1.372(7) . ?
C21 C22 1.380(6) . ?
C45 C50 1.357(6) . ?
C45 C46 1.383(6) . ?
C33 C38 1.344(7) . ?
C33 C34 1.384(7) . ?
C27 C28 1.381(7) . ?
C27 C32 1.370(7) . ?
C51 C56 1.378(8) . ?
C51 C52 1.392(7) . ?
C4 C5 1.389(6) . ?
C8 C7 1.380(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.371(7) . ?
C3 C2 1.383(8) . ?
C3 C17 1.404(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.354(7) . ?
C48 H48 0.9300 . ?
C48 C47 1.371(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.397(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.382(8) . ?
C40 C41 1.401(8) . ?
C39 C44 1.388(8) . ?
C2 C20 1.404(8) . ?
C56 H56 0.9300 . ?
C56 C55 1.389(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.386(7) . ?
C9 C16 1.400(7) . ?
C9 C10 1.378(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.394(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C47 H47 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.382(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.364(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.422(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(10) . ?
C10 C13 1.369(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.356(11) . ?
C18 H18 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.375(7) . ?
C23 C24 1.341(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.387(8) . ?
C22 H22 0.9300 . ?
C6 H6 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.391(9) . ?
C55 H55 0.9300 . ?
C55 C54 1.356(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.330(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(12) . ?
C25 H25 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.363(9) . ?
C54 H54 0.9300 . ?
C54 C53 1.328(11) . ?
C44 H44 0.9300 . ?
C44 C43 1.401(10) . ?
C36 H36 0.9300 . ?
C36 C35 1.356(10) . ?
C36 C37 1.330(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.368(13) . ?
C53 H53 0.9300 . ?
C30 H30 0.9300 . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C14 H14 0.9300 . ?
C43 H43 0.9300 . ?
O1S H1S 0.8200 . ?
O1S C1S 1.794(14) . ?
O2S C4S 1.403(17) . ?
O2S C3S 1.219(17) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S C5S 1.355(17) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2S C3S 1.46(2) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C5S H5SA 0.9600 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 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
P1 Ru1 Cl1 88.15(4) . . ?
P2 Ru1 P1 176.59(4) . . ?
P2 Ru1 Cl1 88.52(4) . . ?
N3 Ru1 P1 91.69(10) . . ?
N3 Ru1 P2 91.63(10) . . ?
N3 Ru1 Cl1 179.74(12) . . ?
N3 Ru1 C1 79.27(16) . . ?
N3 Ru1 C11 78.67(16) . . ?
C1 Ru1 P1 90.45(11) . . ?
C1 Ru1 P2 89.44(12) . . ?
C1 Ru1 Cl1 100.52(13) . . ?
C11 Ru1 P1 89.74(13) . . ?
C11 Ru1 P2 91.64(12) . . ?
C11 Ru1 Cl1 101.55(12) . . ?
C11 Ru1 C1 157.93(17) . . ?
C21 P1 Ru1 116.39(15) . . ?
C33 P1 Ru1 120.01(15) . . ?
C33 P1 C21 99.2(2) . . ?
C33 P1 C27 101.6(2) . . ?
C27 P1 Ru1 112.14(16) . . ?
C27 P1 C21 105.4(2) . . ?
C45 P2 Ru1 121.28(15) . . ?
C45 P2 C39 99.7(2) . . ?
C51 P2 Ru1 110.77(15) . . ?
C51 P2 C45 100.6(2) . . ?
C51 P2 C39 106.1(2) . . ?
C39 P2 Ru1 116.33(18) . . ?
C4 N2 C1 120.3(4) . . ?
C4 N2 C3 131.9(4) . . ?
C3 N2 C1 107.7(4) . . ?
C4 N3 Ru1 120.0(3) . . ?
C4 N3 C8 120.5(4) . . ?
C8 N3 Ru1 119.6(3) . . ?
C1 N1 C2 107.9(4) . . ?
C8 N4 C11 117.9(4) . . ?
C8 N4 C9 131.1(4) . . ?
C9 N4 C11 110.8(4) . . ?
C11 N5 C12 125.1(4) . . ?
C11 N5 C10 112.9(4) . . ?
C10 N5 C12 121.9(4) . . ?
N2 C1 Ru1 109.0(3) . . ?
N1 C1 Ru1 142.4(3) . . ?
N1 C1 N2 108.6(4) . . ?
C26 C21 P1 125.3(4) . . ?
C26 C21 C22 116.7(5) . . ?
C22 C21 P1 117.9(4) . . ?
C50 C45 P2 121.1(4) . . ?
C50 C45 C46 118.2(4) . . ?
C46 C45 P2 120.7(3) . . ?
C38 C33 P1 122.8(4) . . ?
C38 C33 C34 118.0(5) . . ?
C34 C33 P1 119.2(4) . . ?
C28 C27 P1 121.1(4) . . ?
C32 C27 P1 121.1(4) . . ?
C32 C27 C28 117.5(5) . . ?
C56 C51 P2 119.5(4) . . ?
C56 C51 C52 118.8(5) . . ?
C52 C51 P2 121.3(5) . . ?
N2 C4 C5 127.8(5) . . ?
N3 C4 N2 111.4(4) . . ?
N3 C4 C5 120.8(5) . . ?
N3 C8 N4 111.4(4) . . ?
N3 C8 C7 121.1(5) . . ?
C7 C8 N4 127.5(5) . . ?
C45 C50 H50 119.1 . . ?
C45 C50 C49 121.7(5) . . ?
C49 C50 H50 119.1 . . ?
N2 C3 C17 133.4(6) . . ?
C2 C3 N2 104.7(4) . . ?
C2 C3 C17 121.9(6) . . ?
N4 C11 Ru1 112.5(3) . . ?
N5 C11 Ru1 144.0(3) . . ?
N5 C11 N4 103.4(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.7(5) . . ?
C48 C49 H49 119.7 . . ?
C49 C48 H48 120.7 . . ?
C49 C48 C47 118.7(5) . . ?
C47 C48 H48 120.7 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.5(7) . . ?
C41 C40 H40 119.3 . . ?
C40 C39 P2 115.0(4) . . ?
C40 C39 C44 120.0(6) . . ?
C44 C39 P2 124.9(5) . . ?
N1 C2 C20 127.9(6) . . ?
C3 C2 N1 111.1(5) . . ?
C3 C2 C20 120.9(6) . . ?
C51 C56 H56 119.4 . . ?
C51 C56 C55 121.2(6) . . ?
C55 C56 H56 119.4 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(5) . . ?
C47 C46 H46 120.1 . . ?
C16 C9 N4 133.0(6) . . ?
C10 C9 N4 106.2(4) . . ?
C10 C9 C16 120.7(5) . . ?
C21 C26 H26 119.7 . . ?
C21 C26 C25 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C3 C17 H17 122.5 . . ?
C18 C17 C3 115.1(7) . . ?
C18 C17 H17 122.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C48 C47 C46 120.8(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C2 C20 H20 121.4 . . ?
C19 C20 C2 117.2(7) . . ?
C19 C20 H20 121.4 . . ?
C8 C7 H7 121.3 . . ?
C8 C7 C6 117.3(5) . . ?
C6 C7 H7 121.3 . . ?
C27 C32 H32 119.2 . . ?
C31 C32 C27 121.6(6) . . ?
C31 C32 H32 119.2 . . ?
C51 C52 H52 121.4 . . ?
C51 C52 C53 117.2(7) . . ?
C53 C52 H52 121.4 . . ?
C9 C16 H16 122.1 . . ?
C15 C16 C9 115.7(7) . . ?
C15 C16 H16 122.1 . . ?
C9 C10 N5 106.7(4) . . ?
C13 C10 N5 130.8(6) . . ?
C13 C10 C9 122.5(6) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.2(7) . . ?
C18 C19 H19 119.4 . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.6(7) . . ?
C19 C18 H18 118.2 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.5(6) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.6(5) . . ?
C6 C5 H5 121.2 . . ?
C33 C38 H38 119.8 . . ?
C33 C38 C37 120.4(6) . . ?
C37 C38 H38 119.8 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.5(5) . . ?
C23 C22 H22 118.8 . . ?
C7 C6 H6 118.6 . . ?
C5 C6 C7 122.7(5) . . ?
C5 C6 H6 118.6 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(6) . . ?
C30 C29 H29 120.5 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.5(7) . . ?
C54 C55 H55 119.8 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.9(6) . . ?
C25 C24 H24 120.6 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(6) . . ?
C35 C34 H34 119.7 . . ?
C16 C15 H15 118.3 . . ?
C14 C15 C16 123.5(7) . . ?
C14 C15 H15 118.3 . . ?
C10 C13 H13 122.1 . . ?
C10 C13 C14 115.9(7) . . ?
C14 C13 H13 122.1 . . ?
C40 C41 H41 121.3 . . ?
C42 C41 C40 117.5(8) . . ?
C42 C41 H41 121.3 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H25 119.6 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.7(6) . . ?
C30 C31 H31 119.2 . . ?
C55 C54 H54 120.5 . . ?
C53 C54 C55 119.1(7) . . ?
C53 C54 H54 120.5 . . ?
C39 C44 H44 120.5 . . ?
C39 C44 C43 119.0(8) . . ?
C43 C44 H44 120.5 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C37 C36 C35 119.2(7) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.5(7) . . ?
C43 C42 H42 119.2 . . ?
C52 C53 H53 118.4 . . ?
C54 C53 C52 123.2(7) . . ?
C54 C53 H53 118.4 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.1 . . ?
C38 C37 H37 119.2 . . ?
C36 C37 C38 121.7(7) . . ?
C36 C37 H37 119.2 . . ?
C15 C14 C13 121.7(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.5(8) . . ?
C42 C43 H43 119.8 . . ?
C1S O1S H1S 109.5 . . ?
C3S O2S C4S 124.4(15) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O2S C4S H4SA 107.8 . . ?
O2S C4S H4SB 107.8 . . ?
H4SA C4S H4SB 107.2 . . ?
C5S C4S O2S 117.8(14) . . ?
C5S C4S H4SA 107.8 . . ?
C5S C4S H4SB 107.8 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S C2S H2SA 109.5 . . ?
C3S C2S H2SB 109.5 . . ?
C3S C2S H2SC 109.5 . . ?
O2S C3S C2S 120.9(18) . . ?
O2S C3S H3SA 107.1 . . ?
O2S C3S H3SB 107.1 . . ?
C2S C3S H3SA 107.1 . . ?
C2S C3S H3SB 107.1 . . ?
H3SA C3S H3SB 106.8 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 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 C21 C26 -113.3(5) . . . . ?
Ru1 P1 C21 C22 68.8(4) . . . . ?
Ru1 P1 C33 C38 15.0(5) . . . . ?
Ru1 P1 C33 C34 -166.4(4) . . . . ?
Ru1 P1 C27 C28 69.7(5) . . . . ?
Ru1 P1 C27 C32 -103.9(5) . . . . ?
Ru1 P2 C45 C50 164.0(3) . . . . ?
Ru1 P2 C45 C46 -19.2(4) . . . . ?
Ru1 P2 C51 C56 95.4(4) . . . . ?
Ru1 P2 C51 C52 -76.7(4) . . . . ?
Ru1 P2 C39 C40 -53.8(4) . . . . ?
Ru1 P2 C39 C44 129.4(5) . . . . ?
Ru1 N3 C4 N2 0.3(5) . . . . ?
Ru1 N3 C4 C5 179.8(4) . . . . ?
Ru1 N3 C8 N4 1.5(5) . . . . ?
Ru1 N3 C8 C7 -179.5(4) . . . . ?
P1 C21 C26 C25 -178.7(5) . . . . ?
P1 C21 C22 C23 177.6(5) . . . . ?
P1 C33 C38 C37 177.6(5) . . . . ?
P1 C33 C34 C35 -177.6(6) . . . . ?
P1 C27 C28 C29 -175.1(5) . . . . ?
P1 C27 C32 C31 175.7(6) . . . . ?
P2 C45 C50 C49 175.6(4) . . . . ?
P2 C45 C46 C47 -175.8(4) . . . . ?
P2 C51 C56 C55 -173.3(4) . . . . ?
P2 C51 C52 C53 174.9(4) . . . . ?
P2 C39 C44 C43 179.4(5) . . . . ?
N2 C4 C5 C6 179.7(5) . . . . ?
N2 C3 C2 N1 -0.9(5) . . . . ?
N2 C3 C2 C20 -179.9(4) . . . . ?
N2 C3 C17 C18 179.6(5) . . . . ?
N3 C4 C5 C6 0.3(8) . . . . ?
N3 C8 C7 C6 -0.9(8) . . . . ?
N1 C2 C20 C19 -178.4(5) . . . . ?
N4 C8 C7 C6 178.0(5) . . . . ?
N4 C9 C16 C15 -178.7(5) . . . . ?
N4 C9 C10 N5 1.0(5) . . . . ?
N4 C9 C10 C13 -179.9(4) . . . . ?
N5 C10 C13 C14 177.3(5) . . . . ?
C1 N2 C4 N3 1.6(6) . . . . ?
C1 N2 C4 C5 -177.8(5) . . . . ?
C1 N2 C3 C2 0.7(5) . . . . ?
C1 N2 C3 C17 -178.6(5) . . . . ?
C1 N1 C2 C3 0.8(5) . . . . ?
C1 N1 C2 C20 179.6(5) . . . . ?
C21 P1 C33 C38 142.8(5) . . . . ?
C21 P1 C33 C34 -38.5(5) . . . . ?
C21 P1 C27 C28 -57.9(5) . . . . ?
C21 P1 C27 C32 128.5(5) . . . . ?
C21 C26 C25 C24 2.1(12) . . . . ?
C45 P2 C51 C56 -34.1(4) . . . . ?
C45 P2 C51 C52 153.8(4) . . . . ?
C45 P2 C39 C40 78.4(4) . . . . ?
C45 P2 C39 C44 -98.3(5) . . . . ?
C45 C50 C49 C48 -0.5(8) . . . . ?
C45 C46 C47 C48 1.0(9) . . . . ?
C33 P1 C21 C26 116.4(5) . . . . ?
C33 P1 C21 C22 -61.5(4) . . . . ?
C33 P1 C27 C28 -160.9(4) . . . . ?
C33 P1 C27 C32 25.5(5) . . . . ?
C33 C38 C37 C36 -1.3(12) . . . . ?
C33 C34 C35 C36 1.1(12) . . . . ?
C27 P1 C21 C26 11.6(5) . . . . ?
C27 P1 C21 C22 -166.3(4) . . . . ?
C27 P1 C33 C38 -109.3(5) . . . . ?
C27 P1 C33 C34 69.4(5) . . . . ?
C27 C28 C29 C30 0.0(10) . . . . ?
C27 C32 C31 C30 -1.4(12) . . . . ?
C51 P2 C45 C50 -73.6(4) . . . . ?
C51 P2 C45 C46 103.1(4) . . . . ?
C51 P2 C39 C40 -177.5(4) . . . . ?
C51 P2 C39 C44 5.8(6) . . . . ?
C51 C56 C55 C54 0.2(10) . . . . ?
C51 C52 C53 C54 -4.1(10) . . . . ?
C4 N2 C1 Ru1 -2.5(5) . . . . ?
C4 N2 C1 N1 177.0(4) . . . . ?
C4 N2 C3 C2 -176.1(4) . . . . ?
C4 N2 C3 C17 4.6(8) . . . . ?
C4 N3 C8 N4 -178.0(4) . . . . ?
C4 N3 C8 C7 1.1(7) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C8 N3 C4 N2 179.8(4) . . . . ?
C8 N3 C4 C5 -0.8(7) . . . . ?
C8 N4 C11 Ru1 -0.2(5) . . . . ?
C8 N4 C11 N5 177.4(4) . . . . ?
C8 N4 C9 C16 0.0(9) . . . . ?
C8 N4 C9 C10 -176.9(5) . . . . ?
C8 C7 C6 C5 0.5(9) . . . . ?
C50 C45 C46 C47 1.0(8) . . . . ?
C50 C49 C48 C47 2.4(9) . . . . ?
C3 N2 C1 Ru1 -179.8(3) . . . . ?
C3 N2 C1 N1 -0.3(5) . . . . ?
C3 N2 C4 N3 178.1(4) . . . . ?
C3 N2 C4 C5 -1.3(8) . . . . ?
C3 C2 C20 C19 0.4(8) . . . . ?
C3 C17 C18 C19 -0.2(10) . . . . ?
C11 N4 C8 N3 -0.8(6) . . . . ?
C11 N4 C8 C7 -179.8(5) . . . . ?
C11 N4 C9 C16 175.5(5) . . . . ?
C11 N4 C9 C10 -1.4(5) . . . . ?
C11 N5 C10 C9 -0.4(5) . . . . ?
C11 N5 C10 C13 -179.3(5) . . . . ?
C49 C48 C47 C46 -2.7(9) . . . . ?
C28 C27 C32 C31 1.9(9) . . . . ?
C28 C29 C30 C31 0.6(12) . . . . ?
C40 C39 C44 C43 2.8(9) . . . . ?
C40 C41 C42 C43 0.7(12) . . . . ?
C39 P2 C45 C50 34.9(4) . . . . ?
C39 P2 C45 C46 -148.3(4) . . . . ?
C39 P2 C51 C56 -137.5(4) . . . . ?
C39 P2 C51 C52 50.3(4) . . . . ?
C39 C40 C41 C42 -0.1(10) . . . . ?
C39 C44 C43 C42 -2.2(12) . . . . ?
C2 N1 C1 Ru1 179.0(4) . . . . ?
C2 N1 C1 N2 -0.3(5) . . . . ?
C2 C3 C17 C18 0.3(8) . . . . ?
C2 C20 C19 C18 -0.2(11) . . . . ?
C56 C51 C52 C53 2.7(8) . . . . ?
C56 C55 C54 C53 -1.4(11) . . . . ?
C46 C45 C50 C49 -1.3(7) . . . . ?
C9 N4 C8 N3 174.5(4) . . . . ?
C9 N4 C8 C7 -4.5(8) . . . . ?
C9 N4 C11 Ru1 -176.4(3) . . . . ?
C9 N4 C11 N5 1.1(5) . . . . ?
C9 C16 C15 C14 0.7(10) . . . . ?
C9 C10 C13 C14 -1.5(8) . . . . ?
C26 C21 C22 C23 -0.5(8) . . . . ?
C17 C3 C2 N1 178.5(4) . . . . ?
C17 C3 C2 C20 -0.4(8) . . . . ?
C12 N5 C11 Ru1 -1.5(8) . . . . ?
C12 N5 C11 N4 -177.6(4) . . . . ?
C12 N5 C10 C9 176.8(4) . . . . ?
C12 N5 C10 C13 -2.1(8) . . . . ?
C20 C19 C18 C17 0.1(12) . . . . ?
C32 C27 C28 C29 -1.2(9) . . . . ?
C32 C31 C30 C29 0.1(13) . . . . ?
C52 C51 C56 C55 -0.9(8) . . . . ?
C16 C9 C10 N5 -176.3(4) . . . . ?
C16 C9 C10 C13 2.7(8) . . . . ?
C16 C15 C14 C13 0.4(12) . . . . ?
C10 N5 C11 Ru1 175.6(4) . . . . ?
C10 N5 C11 N4 -0.5(5) . . . . ?
C10 C9 C16 C15 -2.2(8) . . . . ?
C10 C13 C14 C15 0.0(10) . . . . ?
C23 C24 C25 C26 -2.1(12) . . . . ?
C38 C33 C34 C35 1.1(10) . . . . ?
C22 C21 C26 C25 -0.8(9) . . . . ?
C22 C23 C24 C25 0.8(10) . . . . ?
C55 C54 C53 C52 3.5(12) . . . . ?
C24 C23 C22 C21 0.4(10) . . . . ?
C34 C33 C38 C37 -1.0(9) . . . . ?
C41 C40 C39 P2 -178.6(5) . . . . ?
C41 C40 C39 C44 -1.7(9) . . . . ?
C41 C42 C43 C44 0.5(14) . . . . ?
C35 C36 C37 C38 3.6(13) . . . . ?
C37 C36 C35 C34 -3.4(14) . . . . ?
C4S O2S C3S C2S 169(2) . . . . ?
C3S O2S C4S C5S -170(2) . . . . ?

# 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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.396
_oxdiff_exptl_absorpt_empirical_full_min 0.459
# start Validation Reply Form
_vrf_PLAT420_aks258a1            
;
PROBLEM: D-H Bond Without Acceptor  O1S      --H1S      .     Please Check 
RESPONSE: This alert is related to the hydrogen atom of
lattice solvent methanol molecules. It is very difficult to 
locate this hydrogen atom accurately using X-ray data.
;
####################################################################### 
# 
# 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_red1a2
_database_code_depnum_ccdc_archive 'CCDC 2335923'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H41 Cl N5 P2 Ru, Cl, H2 O'
_chemical_formula_sum            'C48 H43 Cl2 N5 O P2 Ru'
_chemical_formula_weight         939.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H41Cl2N5P2Ru
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9308(2)
_cell_length_b                   17.8608(2)
_cell_length_c                   21.5668(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.447(2)
_cell_angle_gamma                90
_cell_volume                     4450.42(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3000
_cell_measurement_theta_min      1.8720
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.968
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0726
15 4 5 0.0918
4 -24 3 0.1396
-13 -15 -3 0.0946
-15 2 -5 0.0720
16 -2 -1 0.0953
16 4 -2 0.1002
2 -25 1 0.1322
-4 20 18 0.1337
-3 -1 30 0.0874
0 -22 15 0.1275
15 -1 5 0.0939
0 21 -16 0.1474
4 -20 -19 0.1520
3 2 -30 0.0844
0 22 -14 0.1522
-10 20 -1 0.1338
3 25 -3 0.1586
-12 -18 3 0.1083

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9992 0.0002 -0.0011 -0.0584 0.0169 0.0081
14.9850 3.9962 5.0162 0.8860 -0.4404 0.0168
3.9991 -24.0076 3.0062 0.1292 -0.0646 -0.9852
-12.9859 -15.0000 -3.0131 -0.8180 0.3868 -0.4720
-14.9859 2.0052 -5.0166 -0.8610 0.4143 0.2186
16.4125 -1.5909 -1.2498 0.9545 -0.2286 -0.1914
16.3067 3.9205 -1.7836 0.9721 -0.2328 0.0276
1.9185 -24.9504 1.4444 0.0057 0.0274 -0.9996
-3.6051 20.4072 17.6870 -0.1490 -0.6250 0.7662
-3.2305 -0.5142 30.3354 -0.2318 -0.9673 -0.1031
0.1713 -21.6133 15.0452 -0.1007 -0.4167 -0.9034
14.9858 -1.0050 5.0165 0.8651 -0.4186 -0.1794
0.0087 21.0096 -16.2491 0.1103 0.4570 0.8826
3.6631 -19.7650 -18.7365 0.1565 0.6567 -0.7378
3.1365 1.5679 -30.2731 0.2306 0.9622 0.1449
-0.3563 22.1795 -13.7871 0.0906 0.3749 0.9226
-9.8594 19.8441 -1.1136 -0.4918 0.1180 0.8627
3.4917 24.6267 -2.7293 0.3110 -0.0742 0.9475
-11.5842 -18.1501 2.7834 -0.7570 0.1811 -0.6278

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0507
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            81376
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_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  ω     -5.00  85.00   0.75   14.00    --   18.33  65.00 167.00  120
  2  ω    -49.00  41.00   0.75   14.00    --   18.33 -65.00  31.00  120
  3  ω    -43.00  47.00   0.75   14.00    --  -19.73  65.00 167.00  120
  4  ω    -87.00   3.00   0.75   14.00    --  -19.73 -65.00  31.00  120
  5  ω     34.00  94.00   0.75   14.00    --   18.33-178.00-180.00   80
  6  ω    -12.00  87.00   0.75   14.00    --   18.33  77.00   0.00  132
  7  ω    -54.00  43.50   0.75   14.00    --   18.33 -37.00-120.00  130
  8  ω    -75.00 -21.00   0.75   14.00    --  -19.73 121.00 -92.69   72
  9  ω    -90.00   9.00   0.75   14.00    --  -19.73 -77.00 150.00  132
 10  ω    -93.00  24.00   0.75   14.00    --  -19.73 -19.00 -60.00  156
 11  ω    -81.00 -27.00   0.75   14.00    --  -19.73 131.00-138.47   72
 12  ω     -3.00  87.00   0.75   14.00    --   18.33  57.00 -60.00  120
 13  ω    -20.00  42.25   0.75   14.00    --   18.33 -99.00   0.00   83
 14  ω    -82.00 -28.00   0.75   14.00    --  -19.73 132.00  83.95   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0584614000
_diffrn_orient_matrix_UB_12      0.0041887000
_diffrn_orient_matrix_UB_13      -0.0013432000
_diffrn_orient_matrix_UB_21      -0.0169237000
_diffrn_orient_matrix_UB_22      -0.0043548000
_diffrn_orient_matrix_UB_23      -0.0337628000
_diffrn_orient_matrix_UB_31      -0.0081338000
_diffrn_orient_matrix_UB_32      0.0392300000
_diffrn_orient_matrix_UB_33      -0.0035986000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5823
_reflns_number_total             8144
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.963
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.165
_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)+(0.0049P)²+33.8824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C38(H38), C5(H5), C19(H19), C30(H30), C39(H39), C6(H6), C48(H48),
 C36(H36), C44(H44), C26(H26), C23(H23), C42(H42), C7(H7), C10(H10), C35(H35),
 C27(H27), C28(H28), C22(H22), C9(H9), C45(H45), C40(H40), C47(H47), C20(H20),
 C3(H3), C18(H18), C21(H21), C29(H29), C46(H46), C41(H41), C2(H2), C32(H32),
 C34(H34), C14(H14), C16(H16), C33(H33), C17(H17), C15(H15)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.32799(5) 0.35530(3) 0.24659(3) 0.03977(17) Uani 1 1 d . . . . .
P1 P 0.31780(16) 0.38642(10) 0.13820(9) 0.0390(4) Uani 1 1 d . . . . .
P2 P 0.34590(17) 0.32860(10) 0.35635(10) 0.0420(5) Uani 1 1 d . . . . .
Cl1 Cl 0.46766(18) 0.45660(10) 0.28451(11) 0.0562(5) Uani 1 1 d . . . . .
N3 N 0.2060(5) 0.2741(3) 0.2207(3) 0.0427(15) Uani 1 1 d . . . . .
N4 N 0.0812(5) 0.3649(4) 0.2269(3) 0.0490(16) Uani 1 1 d . . . . .
N2 N 0.3581(6) 0.1999(3) 0.2181(3) 0.0513(16) Uani 1 1 d . . . . .
N5 N 0.1288(6) 0.4793(4) 0.2494(3) 0.0553(17) Uani 1 1 d . . . . .
N1 N 0.5323(6) 0.2376(4) 0.2396(3) 0.0581(18) Uani 1 1 d . . . . .
H1 H 0.593589 0.264790 0.250534 0.070 Uiso 1 1 calc R U . . .
C8 C 0.0968(7) 0.2894(4) 0.2155(4) 0.0468(18) Uani 1 1 d . . . . .
C25 C 0.4503(7) 0.3887(4) 0.1098(4) 0.0433(17) Uani 1 1 d . . . . .
C1 C 0.4308(7) 0.2619(4) 0.2375(3) 0.0424(17) Uani 1 1 d . . . . .
C11 C 0.1754(7) 0.4116(4) 0.2419(4) 0.0475(19) Uani 1 1 d . . . . .
C37 C 0.4896(7) 0.3187(4) 0.4110(4) 0.0469(18) Uani 1 1 d . . . . .
C4 C 0.2396(7) 0.2044(4) 0.2102(4) 0.0499(19) Uani 1 1 d . . . . .
C38 C 0.5912(7) 0.3255(4) 0.3929(4) 0.054(2) Uani 1 1 d . . . . .
H38 H 0.589114 0.337993 0.350722 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2573(7) 0.4783(4) 0.1085(4) 0.0478(19) Uani 1 1 d . . . . .
C24 C 0.2290(7) 0.3163(4) 0.0868(4) 0.051(2) Uani 1 1 d . . . . .
C43 C 0.2856(7) 0.2367(4) 0.3689(4) 0.0500(19) Uani 1 1 d . . . . .
C5 C 0.1595(8) 0.1478(5) 0.1939(4) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.182087 0.099494 0.186381 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1099(8) 0.3186(5) 0.0746(4) 0.062(2) Uani 1 1 d . . . . .
H19 H 0.074467 0.360047 0.087667 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5570(7) 0.3877(5) 0.1510(4) 0.056(2) Uani 1 1 d . . . . .
H30 H 0.563216 0.383171 0.194704 0.067 Uiso 1 1 calc R U . . .
C12 C 0.1956(8) 0.5465(4) 0.2720(5) 0.072(3) Uani 1 1 d . . . . .
H12A H 0.189297 0.558311 0.314364 0.108 Uiso 1 1 calc R U . . .
H12B H 0.166284 0.587398 0.243723 0.108 Uiso 1 1 calc R U . . .
H12C H 0.275379 0.537965 0.272642 0.108 Uiso 1 1 calc R U . . .
C39 C 0.6966(8) 0.3141(5) 0.4359(5) 0.068(3) Uani 1 1 d . . . . .
H39 H 0.764710 0.317509 0.422462 0.082 Uiso 1 1 calc R U . . .
C31 C 0.2786(8) 0.3998(4) 0.3981(4) 0.055(2) Uani 1 1 d . . . . .
C6 C 0.0458(8) 0.1645(5) 0.1891(5) 0.069(3) Uani 1 1 d . . . . .
H6 H -0.009691 0.127086 0.177678 0.083 Uiso 1 1 calc R U . . .
C48 C 0.3532(8) 0.1749(4) 0.3634(4) 0.061(2) Uani 1 1 d . . . . .
H48 H 0.426330 0.182335 0.356574 0.073 Uiso 1 1 calc R U . . .
C36 C 0.1580(8) 0.4072(5) 0.3840(4) 0.065(2) Uani 1 1 d . . . . .
H36 H 0.111302 0.374937 0.354766 0.078 Uiso 1 1 calc R U . . .
C44 C 0.1777(9) 0.2236(5) 0.3778(5) 0.073(3) Uani 1 1 d . . . . .
H44 H 0.129703 0.263682 0.380954 0.088 Uiso 1 1 calc R U . . .
C26 C 0.4432(8) 0.3968(5) 0.0448(4) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.371187 0.397977 0.015571 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2795(8) 0.2533(5) 0.0690(4) 0.063(2) Uani 1 1 d . . . . .
H23 H 0.359711 0.250145 0.077794 0.075 Uiso 1 1 calc R U . . .
C42 C 0.4960(8) 0.3004(5) 0.4744(4) 0.061(2) Uani 1 1 d . . . . .
H42 H 0.428181 0.294702 0.487851 0.074 Uiso 1 1 calc R U . . .
C7 C 0.0118(8) 0.2364(5) 0.2009(4) 0.063(2) Uani 1 1 d . . . . .
H7 H -0.065095 0.247932 0.198865 0.075 Uiso 1 1 calc R U . . .
C10 C 0.0098(7) 0.4745(5) 0.2388(5) 0.067(3) Uani 1 1 d . . . . .
H10 H -0.040144 0.513929 0.240669 0.081 Uiso 1 1 calc R U . . .
C35 C 0.1080(10) 0.4627(6) 0.4137(6) 0.081(3) Uani 1 1 d . . . . .
H35 H 0.027857 0.466793 0.405022 0.097 Uiso 1 1 calc R U . . .
C27 C 0.5427(9) 0.4032(5) 0.0236(5) 0.069(3) Uani 1 1 d . . . . .
H27 H 0.537375 0.408972 -0.019893 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6477(9) 0.4011(5) 0.0654(6) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.714180 0.405067 0.050421 0.092 Uiso 1 1 calc R U . . .
C22 C 0.2125(12) 0.1941(6) 0.0381(5) 0.091(4) Uani 1 1 d . . . . .
H22 H 0.247956 0.151802 0.026523 0.109 Uiso 1 1 calc R U . . .
C9 C -0.0211(7) 0.4031(5) 0.2254(4) 0.066(2) Uani 1 1 d . . . . .
H9 H -0.095380 0.383173 0.216876 0.079 Uiso 1 1 calc R U . . .
C45 C 0.1389(10) 0.1500(7) 0.3823(5) 0.091(3) Uani 1 1 d . . . . .
H45 H 0.065851 0.141635 0.388962 0.109 Uiso 1 1 calc R U . . .
C40 C 0.7005(9) 0.2978(5) 0.4987(5) 0.077(3) Uani 1 1 d . . . . .
H40 H 0.771490 0.291682 0.528156 0.093 Uiso 1 1 calc R U . . .
C47 C 0.3143(10) 0.1028(5) 0.3679(5) 0.077(3) Uani 1 1 d . . . . .
H47 H 0.361316 0.062130 0.364749 0.092 Uiso 1 1 calc R U . . .
C20 C 0.0419(10) 0.2603(7) 0.0433(5) 0.088(4) Uani 1 1 d . . . . .
H20 H -0.038413 0.262659 0.034801 0.106 Uiso 1 1 calc R U . . .
C3 C 0.4242(9) 0.1392(5) 0.2096(5) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.397652 0.091232 0.197142 0.084 Uiso 1 1 calc R U . . .
C18 C 0.1726(8) 0.4890(6) 0.0534(5) 0.087(3) Uani 1 1 d . . . . .
H18 H 0.141210 0.448171 0.028335 0.104 Uiso 1 1 calc R U . . .
C21 C 0.0962(12) 0.1982(8) 0.0249(5) 0.098(4) Uani 1 1 d . . . . .
H21 H 0.051757 0.159044 0.003281 0.118 Uiso 1 1 calc R U . . .
C29 C 0.6572(9) 0.3932(6) 0.1294(5) 0.082(3) Uani 1 1 d . . . . .
H29 H 0.729627 0.391568 0.158183 0.098 Uiso 1 1 calc R U . . .
C46 C 0.2069(12) 0.0917(6) 0.3769(5) 0.087(4) Uani 1 1 d . . . . .
H46 H 0.180069 0.043204 0.379295 0.104 Uiso 1 1 calc R U . . .
C41 C 0.6009(9) 0.2905(5) 0.5175(5) 0.074(3) Uani 1 1 d . . . . .
H41 H 0.603710 0.278836 0.559901 0.089 Uiso 1 1 calc R U . . .
C2 C 0.5336(9) 0.1627(5) 0.2225(5) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.598115 0.134545 0.220467 0.091 Uiso 1 1 calc R U . . .
C32 C 0.3454(9) 0.4500(5) 0.4390(5) 0.079(3) Uani 1 1 d . . . . .
H32 H 0.425617 0.447382 0.447236 0.095 Uiso 1 1 calc R U . . .
C34 C 0.1760(13) 0.5104(7) 0.4550(7) 0.106(4) Uani 1 1 d . . . . .
H34 H 0.142272 0.547483 0.474626 0.127 Uiso 1 1 calc R U . . .
C14 C 0.3056(11) 0.5400(5) 0.1408(5) 0.094(4) Uani 1 1 d . . . . .
H14 H 0.366289 0.534257 0.177121 0.113 Uiso 1 1 calc R U . . .
C16 C 0.1807(11) 0.6216(6) 0.0714(7) 0.095(4) Uani 1 1 d . . . . .
H16 H 0.151390 0.669381 0.060659 0.115 Uiso 1 1 calc R U . . .
C33 C 0.2947(12) 0.5049(6) 0.4684(6) 0.108(4) Uani 1 1 d . . . . .
H33 H 0.340725 0.537915 0.497139 0.130 Uiso 1 1 calc R U . . .
C17 C 0.1333(10) 0.5609(7) 0.0348(7) 0.113(5) Uani 1 1 d . . . . .
H17 H 0.075053 0.568021 -0.002433 0.136 Uiso 1 1 calc R U . . .
C15 C 0.2674(13) 0.6114(6) 0.1215(6) 0.111(5) Uani 1 1 d . . . . .
H15 H 0.303660 0.652622 0.144401 0.134 Uiso 1 1 calc R U . . .
Cl2 Cl 0.7914(2) 0.28747(16) 0.28282(16) 0.0912(9) Uani 1 1 d . . . . .
O1S O 0.2382(10) -0.0386(5) 0.1874(8) 0.161(5) Uani 1 1 d G . . . .
H1SA H 0.311064 -0.044618 0.195733 0.242 Uiso 1 1 d G U . . .
H1SB H 0.205617 -0.080536 0.189340 0.242 Uiso 1 1 d G 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 2.376(2) . ?
Ru1 P2 2.371(2) . ?
Ru1 Cl1 2.457(2) . ?
Ru1 N3 2.032(6) . ?
Ru1 C1 2.109(7) . ?
Ru1 C11 2.059(8) . ?
P1 C25 1.832(7) . ?
P1 C13 1.842(7) . ?
P1 C24 1.826(8) . ?
P2 C37 1.831(8) . ?
P2 C43 1.839(8) . ?
P2 C31 1.854(8) . ?
N3 C8 1.308(9) . ?
N3 C4 1.344(9) . ?
N4 C8 1.393(9) . ?
N4 C11 1.372(9) . ?
N4 C9 1.391(10) . ?
N2 C1 1.404(9) . ?
N2 C4 1.383(10) . ?
N2 C3 1.380(10) . ?
N5 C11 1.358(9) . ?
N5 C12 1.455(10) . ?
N5 C10 1.384(10) . ?
N1 H1 0.8600 . ?
N1 C1 1.276(9) . ?
N1 C2 1.388(11) . ?
C8 C7 1.365(11) . ?
C25 C30 1.359(11) . ?
C25 C26 1.391(10) . ?
C37 C38 1.370(10) . ?
C37 C42 1.389(11) . ?
C4 C5 1.375(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(12) . ?
C13 C18 1.368(12) . ?
C13 C14 1.354(12) . ?
C24 C19 1.380(11) . ?
C24 C23 1.376(12) . ?
C43 C48 1.388(11) . ?
C43 C44 1.369(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(13) . ?
C30 H30 0.9300 . ?
C30 C29 1.391(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.375(13) . ?
C31 C36 1.401(12) . ?
C31 C32 1.366(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(12) . ?
C48 H48 0.9300 . ?
C48 C47 1.381(12) . ?
C36 H36 0.9300 . ?
C36 C35 1.392(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.404(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(11) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(12) . ?
C42 H42 0.9300 . ?
C42 C41 1.371(12) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.338(12) . ?
C35 H35 0.9300 . ?
C35 C34 1.348(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.349(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.364(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.347(16) . ?
C9 H9 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.343(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.355(14) . ?
C47 H47 0.9300 . ?
C47 C46 1.358(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(16) . ?
C3 H3 0.9300 . ?
C3 C2 1.332(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(14) . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C2 H2 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.385(13) . ?
C34 H34 0.9300 . ?
C34 C33 1.376(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(17) . ?
C16 C15 1.309(16) . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
O1S H1SA 0.8499 . ?
O1S H1SB 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 91.10(7) . . ?
P2 Ru1 P1 177.12(7) . . ?
P2 Ru1 Cl1 86.05(7) . . ?
N3 Ru1 P1 92.26(17) . . ?
N3 Ru1 P2 90.60(17) . . ?
N3 Ru1 Cl1 175.39(17) . . ?
N3 Ru1 C1 78.7(3) . . ?
N3 Ru1 C11 76.8(3) . . ?
C1 Ru1 P1 88.9(2) . . ?
C1 Ru1 P2 91.4(2) . . ?
C1 Ru1 Cl1 104.6(2) . . ?
C11 Ru1 P1 90.6(2) . . ?
C11 Ru1 P2 90.3(2) . . ?
C11 Ru1 Cl1 100.1(2) . . ?
C11 Ru1 C1 155.4(3) . . ?
C25 P1 Ru1 119.8(3) . . ?
C25 P1 C13 99.2(3) . . ?
C13 P1 Ru1 118.0(3) . . ?
C24 P1 Ru1 108.5(2) . . ?
C24 P1 C25 103.3(4) . . ?
C24 P1 C13 106.4(4) . . ?
C37 P2 Ru1 119.9(3) . . ?
C37 P2 C43 99.0(4) . . ?
C37 P2 C31 101.7(4) . . ?
C43 P2 Ru1 112.6(3) . . ?
C43 P2 C31 108.0(4) . . ?
C31 P2 Ru1 113.9(3) . . ?
C8 N3 Ru1 120.3(5) . . ?
C8 N3 C4 120.8(7) . . ?
C4 N3 Ru1 118.9(5) . . ?
C11 N4 C8 119.5(6) . . ?
C11 N4 C9 111.7(7) . . ?
C9 N4 C8 128.8(7) . . ?
C4 N2 C1 121.9(6) . . ?
C3 N2 C1 109.1(7) . . ?
C3 N2 C4 129.1(7) . . ?
C11 N5 C12 124.6(7) . . ?
C11 N5 C10 111.0(7) . . ?
C10 N5 C12 124.1(7) . . ?
C1 N1 H1 123.5 . . ?
C1 N1 C2 113.0(8) . . ?
C2 N1 H1 123.5 . . ?
N3 C8 N4 111.2(6) . . ?
N3 C8 C7 122.8(8) . . ?
C7 C8 N4 125.9(8) . . ?
C30 C25 P1 121.8(6) . . ?
C30 C25 C26 118.2(7) . . ?
C26 C25 P1 119.9(6) . . ?
N2 C1 Ru1 108.7(5) . . ?
N1 C1 Ru1 146.5(6) . . ?
N1 C1 N2 104.7(6) . . ?
N4 C11 Ru1 112.2(5) . . ?
N5 C11 Ru1 144.3(6) . . ?
N5 C11 N4 103.5(6) . . ?
C38 C37 P2 124.1(6) . . ?
C38 C37 C42 117.9(8) . . ?
C42 C37 P2 118.0(6) . . ?
N3 C4 N2 111.8(7) . . ?
N3 C4 C5 120.4(8) . . ?
C5 C4 N2 127.8(7) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(9) . . ?
C39 C38 H38 119.4 . . ?
C18 C13 P1 124.5(7) . . ?
C14 C13 P1 117.8(7) . . ?
C14 C13 C18 117.4(8) . . ?
C19 C24 P1 120.6(7) . . ?
C23 C24 P1 120.2(7) . . ?
C23 C24 C19 118.2(8) . . ?
C48 C43 P2 116.1(6) . . ?
C44 C43 P2 126.1(7) . . ?
C44 C43 C48 117.6(8) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(8) . . ?
C6 C5 H5 120.9 . . ?
C24 C19 H19 119.3 . . ?
C24 C19 C20 121.3(10) . . ?
C20 C19 H19 119.3 . . ?
C25 C30 H30 119.2 . . ?
C25 C30 C29 121.6(9) . . ?
C29 C30 H30 119.2 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(9) . . ?
C40 C39 H39 120.2 . . ?
C36 C31 P2 120.3(7) . . ?
C32 C31 P2 120.7(7) . . ?
C32 C31 C36 118.7(8) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(8) . . ?
C7 C6 H6 119.4 . . ?
C43 C48 H48 119.2 . . ?
C47 C48 C43 121.5(9) . . ?
C47 C48 H48 119.2 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.1(10) . . ?
C35 C36 H36 119.9 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(10) . . ?
C45 C44 H44 119.8 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(9) . . ?
C27 C26 H26 120.0 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.1(10) . . ?
C22 C23 H23 119.4 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.9(9) . . ?
C41 C42 H42 119.6 . . ?
C8 C7 C6 116.6(8) . . ?
C8 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
N5 C10 H10 125.9 . . ?
C9 C10 N5 108.1(8) . . ?
C9 C10 H10 125.9 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(10) . . ?
C34 C35 H35 120.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(9) . . ?
C29 C28 H28 119.8 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.9(11) . . ?
C21 C22 H22 120.0 . . ?
N4 C9 H9 127.2 . . ?
C10 C9 N4 105.7(7) . . ?
C10 C9 H9 127.2 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(10) . . ?
C46 C45 H45 119.9 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(10) . . ?
C41 C40 H40 120.0 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 C48 119.4(10) . . ?
C46 C47 H47 120.3 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(11) . . ?
C21 C20 H20 120.7 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.7(8) . . ?
C2 C3 H3 126.6 . . ?
C13 C18 H18 119.9 . . ?
C13 C18 C17 120.2(11) . . ?
C17 C18 H18 119.9 . . ?
C22 C21 C20 120.8(10) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.0(9) . . ?
C28 C29 H29 120.5 . . ?
C45 C46 C47 120.8(10) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.3(10) . . ?
C40 C41 H41 119.8 . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.5(8) . . ?
C3 C2 H2 126.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(10) . . ?
C33 C32 H32 119.7 . . ?
C35 C34 H34 119.6 . . ?
C35 C34 C33 120.8(10) . . ?
C33 C34 H34 119.6 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(11) . . ?
C15 C14 H14 119.0 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(10) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(11) . . ?
C34 C33 H33 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(11) . . ?
C16 C17 H17 120.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(12) . . ?
C16 C15 H15 119.7 . . ?
H1SA O1S H1SB 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 C25 C30 -13.2(7) . . . . ?
Ru1 P1 C25 C26 171.3(5) . . . . ?
Ru1 P1 C13 C18 -129.9(8) . . . . ?
Ru1 P1 C13 C14 55.2(8) . . . . ?
Ru1 P1 C24 C19 78.0(7) . . . . ?
Ru1 P1 C24 C23 -90.3(7) . . . . ?
Ru1 P2 C37 C38 -0.2(7) . . . . ?
Ru1 P2 C37 C42 -177.7(5) . . . . ?
Ru1 P2 C43 C48 77.1(7) . . . . ?
Ru1 P2 C43 C44 -97.3(8) . . . . ?
Ru1 P2 C31 C36 69.8(7) . . . . ?
Ru1 P2 C31 C32 -104.6(8) . . . . ?
Ru1 N3 C8 N4 2.6(8) . . . . ?
Ru1 N3 C8 C7 -177.3(6) . . . . ?
Ru1 N3 C4 N2 -1.1(8) . . . . ?
Ru1 N3 C4 C5 178.7(6) . . . . ?
P1 C25 C30 C29 -176.7(7) . . . . ?
P1 C25 C26 C27 176.0(7) . . . . ?
P1 C13 C18 C17 -179.4(9) . . . . ?
P1 C13 C14 C15 178.8(10) . . . . ?
P1 C24 C19 C20 -170.8(7) . . . . ?
P1 C24 C23 C22 170.2(7) . . . . ?
P2 C37 C38 C39 -177.1(6) . . . . ?
P2 C37 C42 C41 178.6(7) . . . . ?
P2 C43 C48 C47 -176.0(7) . . . . ?
P2 C43 C44 C45 175.4(8) . . . . ?
P2 C31 C36 C35 -177.5(7) . . . . ?
P2 C31 C32 C33 177.7(9) . . . . ?
N3 C8 C7 C6 -2.3(13) . . . . ?
N3 C4 C5 C6 -0.3(12) . . . . ?
N4 C8 C7 C6 177.8(8) . . . . ?
N2 C4 C5 C6 179.5(8) . . . . ?
N2 C3 C2 N1 0.7(11) . . . . ?
N5 C10 C9 N4 -1.0(11) . . . . ?
C8 N3 C4 N2 -179.9(7) . . . . ?
C8 N3 C4 C5 -0.1(11) . . . . ?
C8 N4 C11 Ru1 -1.6(9) . . . . ?
C8 N4 C11 N5 179.8(7) . . . . ?
C8 N4 C9 C10 -179.1(8) . . . . ?
C25 P1 C13 C18 99.0(8) . . . . ?
C25 P1 C13 C14 -75.9(8) . . . . ?
C25 P1 C24 C19 -153.9(6) . . . . ?
C25 P1 C24 C23 37.8(7) . . . . ?
C25 C30 C29 C28 1.1(15) . . . . ?
C25 C26 C27 C28 0.4(14) . . . . ?
C1 N2 C4 N3 2.4(10) . . . . ?
C1 N2 C4 C5 -177.4(8) . . . . ?
C1 N2 C3 C2 -0.5(10) . . . . ?
C1 N1 C2 C3 -0.7(11) . . . . ?
C11 N4 C8 N3 -0.5(10) . . . . ?
C11 N4 C8 C7 179.3(8) . . . . ?
C11 N4 C9 C10 0.7(10) . . . . ?
C11 N5 C10 C9 1.1(11) . . . . ?
C37 P2 C43 C48 -50.8(7) . . . . ?
C37 P2 C43 C44 134.9(8) . . . . ?
C37 P2 C31 C36 -159.7(7) . . . . ?
C37 P2 C31 C32 25.9(8) . . . . ?
C37 C38 C39 C40 -1.9(13) . . . . ?
C37 C42 C41 C40 -0.7(15) . . . . ?
C4 N3 C8 N4 -178.6(6) . . . . ?
C4 N3 C8 C7 1.5(12) . . . . ?
C4 N2 C1 Ru1 -2.4(9) . . . . ?
C4 N2 C1 N1 -179.9(7) . . . . ?
C4 N2 C3 C2 179.5(8) . . . . ?
C4 C5 C6 C7 -0.6(14) . . . . ?
C38 C37 C42 C41 0.9(12) . . . . ?
C38 C39 C40 C41 2.1(14) . . . . ?
C13 P1 C25 C30 116.6(7) . . . . ?
C13 P1 C25 C26 -58.8(7) . . . . ?
C13 P1 C24 C19 -49.9(7) . . . . ?
C13 P1 C24 C23 141.8(7) . . . . ?
C13 C18 C17 C16 0.8(19) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C24 P1 C25 C30 -134.0(7) . . . . ?
C24 P1 C25 C26 50.6(7) . . . . ?
C24 P1 C13 C18 -7.9(9) . . . . ?
C24 P1 C13 C14 177.2(8) . . . . ?
C24 C19 C20 C21 0.9(14) . . . . ?
C24 C23 C22 C21 0.2(15) . . . . ?
C43 P2 C37 C38 122.5(7) . . . . ?
C43 P2 C37 C42 -54.9(7) . . . . ?
C43 P2 C31 C36 -56.1(8) . . . . ?
C43 P2 C31 C32 129.5(8) . . . . ?
C43 C48 C47 C46 1.0(15) . . . . ?
C43 C44 C45 C46 -1.0(17) . . . . ?
C5 C6 C7 C8 1.9(14) . . . . ?
C19 C24 C23 C22 1.7(13) . . . . ?
C19 C20 C21 C22 1.1(17) . . . . ?
C30 C25 C26 C27 0.4(12) . . . . ?
C12 N5 C11 Ru1 -4.2(15) . . . . ?
C12 N5 C11 N4 173.6(8) . . . . ?
C12 N5 C10 C9 -173.2(9) . . . . ?
C39 C40 C41 C42 -0.8(15) . . . . ?
C31 P2 C37 C38 -126.9(7) . . . . ?
C31 P2 C37 C42 55.7(7) . . . . ?
C31 P2 C43 C48 -156.2(7) . . . . ?
C31 P2 C43 C44 29.4(9) . . . . ?
C31 C36 C35 C34 1.5(16) . . . . ?
C31 C32 C33 C34 -1.9(19) . . . . ?
C48 C43 C44 C45 1.1(14) . . . . ?
C48 C47 C46 C45 -0.9(17) . . . . ?
C36 C31 C32 C33 3.1(15) . . . . ?
C36 C35 C34 C33 0(2) . . . . ?
C44 C43 C48 C47 -1.1(13) . . . . ?
C44 C45 C46 C47 0.8(18) . . . . ?
C26 C25 C30 C29 -1.2(13) . . . . ?
C26 C27 C28 C29 -0.5(15) . . . . ?
C23 C24 C19 C20 -2.3(12) . . . . ?
C23 C22 C21 C20 -1.6(17) . . . . ?
C42 C37 C38 C39 0.4(12) . . . . ?
C10 N5 C11 Ru1 -178.4(8) . . . . ?
C10 N5 C11 N4 -0.6(9) . . . . ?
C35 C34 C33 C32 0(2) . . . . ?
C27 C28 C29 C30 -0.3(16) . . . . ?
C9 N4 C8 N3 179.3(8) . . . . ?
C9 N4 C8 C7 -0.8(14) . . . . ?
C9 N4 C11 Ru1 178.5(6) . . . . ?
C9 N4 C11 N5 -0.1(9) . . . . ?
C3 N2 C1 Ru1 177.6(6) . . . . ?
C3 N2 C1 N1 0.1(9) . . . . ?
C3 N2 C4 N3 -177.6(8) . . . . ?
C3 N2 C4 C5 2.6(14) . . . . ?
C18 C13 C14 C15 3.6(17) . . . . ?
C2 N1 C1 Ru1 -175.4(8) . . . . ?
C2 N1 C1 N2 0.4(9) . . . . ?
C32 C31 C36 C35 -2.9(13) . . . . ?
C14 C13 C18 C17 -4.5(16) . . . . ?
C17 C16 C15 C14 -5(2) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.902
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# 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_aks256ca14
_database_code_depnum_ccdc_archive 'CCDC 2335922'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H45 Cl N5 P2 Ru, Cl, C2 H6 O S'
_chemical_formula_sum            'C58 H51 Cl2 N5 O P2 Ru S'
_chemical_formula_weight         1100.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O Cl2 P2 S1 Ru1'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7331(3)
_cell_length_b                   23.3559(8)
_cell_length_c                   23.4710(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.886(3)
_cell_angle_gamma                90
_cell_volume                     5221.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.5480
_cell_measurement_theta_min      3.1680
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.967
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0330
0 -1 0 0.0418
-1 0 1 0.0860
1 0 -1 0.0801
0 0 -1 0.0187
0 0 1 0.0254
0 -1 0 0.0374
0 1 0 0.0374
-1 -1 0 0.0709
1 1 0 0.0871
-1 0 0 0.0814
1 0 0 0.0836
-1 -1 1 0.0723
1 1 -1 0.0841
0 1 -1 0.0368
0 -1 1 0.0427

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.9999 -0.0003 0.0195 0.0190 0.0135
-0.0000 -0.9999 0.0003 -0.0195 -0.0190 -0.0135
-1.0001 0.0004 0.5000 -0.0057 -0.0380 0.0619
1.0001 -0.0004 -0.5000 0.0057 0.0380 -0.0619
0.0000 -0.0000 -0.5000 -0.0118 0.0090 0.0044
-0.0000 0.0000 0.5000 0.0118 -0.0090 -0.0044
0.0000 -0.9999 -0.4997 -0.0312 -0.0101 -0.0091
-0.0000 0.9999 0.4997 0.0312 0.0101 0.0091
-1.0000 -0.9995 0.0003 -0.0370 -0.0481 0.0528
1.0000 0.9995 -0.0003 0.0370 0.0481 -0.0528
-1.0000 0.0004 -0.0000 -0.0175 -0.0290 0.0663
1.0000 -0.0004 0.0000 0.0175 0.0290 -0.0663
-1.0001 -0.9994 1.0004 -0.0134 -0.0660 0.0441
1.0001 0.9994 -1.0004 0.0134 0.0660 -0.0441
0.0001 0.9998 -0.5004 0.0077 0.0280 0.0178
-0.0001 -0.9998 0.5004 -0.0077 -0.0280 -0.0178

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2046
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            95237
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  85.00   1.00   20.00    --   18.01-140.00 137.00   74
  2  ω      6.00  79.00   1.00   20.00    --   18.01-130.00 -48.00   73
  3  ω    -80.00 -27.00   1.00   20.00    --  -19.26 130.00  23.00   53
  4  ω    -86.00 -32.00   1.00   20.00    --  -19.26 140.00-162.00   54
  5  ω     -8.00  90.00   1.00   20.00    --   18.01  37.00   0.00   98
  6  ω     35.00  94.00   1.00   20.00    --   18.01 178.00  90.00   59
  7  ω     35.00  94.00   1.00   20.00    --   18.01 178.00-120.00   59
  8  ω    -51.00  39.00   1.00   20.00    --   18.01 -57.00 -90.00   90
  9  ω    -55.00  62.00   1.00   20.00    --   18.01 -19.00 150.00  117
 10  ω     -3.00  87.00   1.00   20.00    --   18.01  57.00  90.00   90
 11  ω     -3.00  87.00   1.00   20.00    --   18.01  57.00 -90.00   90
 12  ω    -12.00  88.00   1.00   20.00    --   18.01  77.00 150.00  100
 13  ω    -12.00  25.00   1.00   20.00    --   18.01  77.00 -30.00   37
 14  ω     -3.00  87.00   1.00   20.00    --   18.01  57.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0175240000
_diffrn_orient_matrix_UB_12      0.0194650000
_diffrn_orient_matrix_UB_13      0.0235820000
_diffrn_orient_matrix_UB_21      0.0290538000
_diffrn_orient_matrix_UB_22      0.0190294000
_diffrn_orient_matrix_UB_23      -0.0179136000
_diffrn_orient_matrix_UB_31      -0.0662867000
_diffrn_orient_matrix_UB_32      0.0134738000
_diffrn_orient_matrix_UB_33      -0.0087600000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5757
_reflns_number_total             9224
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.040
_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)+(0.0391P)²+12.0341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C38(H38), C52(H52), C28(H28), C13(H13), C17(H17), C20(H20), C5(H5),
 C14(H14), C18(H18), C7(H7), C50(H50), C19(H19), C32(H32), C15(H15), C34(H34),
 C6(H6), C31(H31), C44(H44), C30(H30), C29(H29), C37(H37), C35(H35), C26(H26),
 C49(H49), C24(H24), C36(H36), C46(H46), C43(H43), C23(H23), C53(H53), C22(H22),
  C40(H40), C56(H56), C16(H16), C54(H54), C48(H48), C25(H25), C55(H55),
 C41(H41), C42(H42), C47(H47)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C2S(H2SA,H2SB,H2SC), C1S(H1SA,H1SB,H1SC)
;
_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 0.68721(4) 0.29505(2) 0.33755(2) 0.03140(15) Uani 1 1 d . . . . .
Cl1 Cl 0.93108(14) 0.27119(7) 0.33541(7) 0.0436(4) Uani 1 1 d . . . . .
P1 P 0.61509(15) 0.24262(7) 0.24927(7) 0.0344(4) Uani 1 1 d . . . . .
P2 P 0.77325(16) 0.34439(7) 0.42657(7) 0.0389(4) Uani 1 1 d . . . . .
Cl2 Cl 0.90760(19) 0.10228(9) 0.44132(10) 0.0757(6) Uani 1 1 d . . . . .
N2 N 0.4735(4) 0.2363(2) 0.38478(19) 0.0336(12) Uani 1 1 d . . . . .
N1 N 0.6500(5) 0.1782(2) 0.4072(2) 0.0362(12) Uani 1 1 d . . . . .
H1 H 0.732385 0.163330 0.412008 0.043 Uiso 1 1 calc R U . . .
N5 N 0.7464(5) 0.4040(2) 0.2625(2) 0.0395(13) Uani 1 1 d . . . . .
N3 N 0.4911(4) 0.3197(2) 0.33816(19) 0.0314(11) Uani 1 1 d . . . . .
C3 C 0.4232(6) 0.1882(3) 0.4103(2) 0.0380(15) Uani 1 1 d . . . . .
N4 N 0.5410(5) 0.3946(2) 0.2836(2) 0.0402(13) Uani 1 1 d . . . . .
C11 C 0.6747(6) 0.3687(3) 0.2912(2) 0.0333(14) Uani 1 1 d . . . . .
C1 C 0.6170(6) 0.2286(3) 0.3815(2) 0.0349(14) Uani 1 1 d . . . . .
C2 C 0.5370(6) 0.1518(3) 0.4258(2) 0.0373(15) Uani 1 1 d . . . . .
C8 C 0.4425(6) 0.3698(3) 0.3122(3) 0.0383(15) Uani 1 1 d . . . . .
C10 C 0.6665(6) 0.4496(3) 0.2367(3) 0.0399(15) Uani 1 1 d . . . . .
C27 C 0.4266(6) 0.2249(3) 0.2370(2) 0.0385(15) Uani 1 1 d . . . . .
C21 C 0.6420(6) 0.2781(3) 0.1829(3) 0.0395(15) Uani 1 1 d . . . . .
C4 C 0.4093(6) 0.2874(3) 0.3641(2) 0.0367(15) Uani 1 1 d . . . . .
C33 C 0.6986(6) 0.1734(3) 0.2404(3) 0.0439(16) Uani 1 1 d . . . . .
C38 C 0.7922(6) 0.1481(3) 0.2857(3) 0.0464(17) Uani 1 1 d . . . . .
H38 H 0.812793 0.165635 0.322018 0.056 Uiso 1 1 calc R U . . .
C52 C 0.9604(7) 0.2573(3) 0.4767(3) 0.0519(18) Uani 1 1 d . . . . .
H52 H 0.931599 0.237651 0.441789 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3258(6) 0.2684(3) 0.2260(3) 0.0453(17) Uani 1 1 d . . . . .
H28 H 0.352820 0.305376 0.218565 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6992(7) 0.4949(3) 0.2035(3) 0.0546(19) Uani 1 1 d . . . . .
H13 H 0.788678 0.498681 0.195740 0.066 Uiso 1 1 calc R U . . .
C39 C 0.8539(7) 0.4144(3) 0.4172(3) 0.0506(18) Uani 1 1 d . . . . .
C51 C 0.9047(6) 0.3102(3) 0.4839(3) 0.0472(17) Uani 1 1 d . . . . .
C17 C 0.2925(6) 0.1721(3) 0.4195(3) 0.0529(19) Uani 1 1 d . . . . .
H17 H 0.214303 0.195575 0.408501 0.063 Uiso 1 1 calc R U . . .
C45 C 0.6373(6) 0.3592(3) 0.4684(3) 0.0476(17) Uani 1 1 d . . . . .
C20 C 0.5295(7) 0.0992(3) 0.4519(3) 0.0482(17) Uani 1 1 d . . . . .
H20 H 0.607105 0.075249 0.461564 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2778(6) 0.3060(3) 0.3709(3) 0.0469(17) Uani 1 1 d . . . . .
H5 H 0.222786 0.284335 0.390865 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5333(6) 0.4443(3) 0.2489(3) 0.0428(16) Uani 1 1 d . . . . .
C14 C 0.5959(9) 0.5338(3) 0.1825(3) 0.065(2) Uani 1 1 d . . . . .
H14 H 0.615264 0.564773 0.160438 0.077 Uiso 1 1 calc R U . . .
C12 C 0.8946(6) 0.3978(3) 0.2611(3) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.946496 0.428998 0.281926 0.093 Uiso 1 1 calc R U . . .
H12B H 0.905987 0.398253 0.221414 0.093 Uiso 1 1 calc R U . . .
H12C H 0.929135 0.362267 0.278984 0.093 Uiso 1 1 calc R U . . .
C18 C 0.2833(8) 0.1189(3) 0.4461(3) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.196962 0.106716 0.452671 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3122(6) 0.3903(3) 0.3158(3) 0.0537(19) Uani 1 1 d . . . . .
H7 H 0.278588 0.424645 0.298147 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5869(7) 0.3138(4) 0.4955(3) 0.061(2) Uani 1 1 d . . . . .
H50 H 0.627427 0.277954 0.493766 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3999(8) 0.0842(3) 0.4627(3) 0.0571(19) Uani 1 1 d . . . . .
H19 H 0.390799 0.049901 0.481608 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3829(6) 0.1709(3) 0.2475(3) 0.0555(19) Uani 1 1 d . . . . .
H32 H 0.448174 0.141340 0.254479 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4632(9) 0.5274(3) 0.1938(3) 0.071(2) Uani 1 1 d . . . . .
H15 H 0.394860 0.554362 0.179048 0.085 Uiso 1 1 calc R U . . .
C34 C 0.6688(7) 0.1454(3) 0.1869(3) 0.061(2) Uani 1 1 d . . . . .
H34 H 0.603706 0.161333 0.156415 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2331(6) 0.3584(3) 0.3465(3) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.146636 0.372534 0.350908 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2426(7) 0.1594(4) 0.2480(3) 0.069(2) Uani 1 1 d . . . . .
H31 H 0.214712 0.122514 0.255253 0.083 Uiso 1 1 calc R U . . .
C44 C 0.7728(9) 0.4584(3) 0.3879(3) 0.070(2) Uani 1 1 d . . . . .
H44 H 0.676367 0.453506 0.375696 0.084 Uiso 1 1 calc R U . . .
C30 C 0.1454(7) 0.2031(4) 0.2376(3) 0.068(2) Uani 1 1 d . . . . .
H30 H 0.051866 0.195820 0.238273 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1865(7) 0.2572(4) 0.2262(3) 0.057(2) Uani 1 1 d . . . . .
H29 H 0.120565 0.286458 0.218538 0.069 Uiso 1 1 calc R U . . .
C37 C 0.8558(7) 0.0961(3) 0.2766(4) 0.061(2) Uani 1 1 d . . . . .
H37 H 0.917758 0.078852 0.307304 0.074 Uiso 1 1 calc R U . . .
C35 C 0.7333(9) 0.0948(4) 0.1782(4) 0.081(3) Uani 1 1 d . . . . .
H35 H 0.713278 0.076971 0.141930 0.097 Uiso 1 1 calc R U . . .
C26 C 0.5413(7) 0.3004(4) 0.1401(3) 0.075(3) Uani 1 1 d . . . . .
H26 H 0.447979 0.298706 0.143693 0.090 Uiso 1 1 calc R U . . .
C49 C 0.4780(9) 0.3192(5) 0.5253(3) 0.082(3) Uani 1 1 d . . . . .
H49 H 0.447766 0.287636 0.543458 0.098 Uiso 1 1 calc R U . . .
C24 C 0.7082(9) 0.3285(4) 0.0839(3) 0.070(2) Uani 1 1 d . . . . .
H24 H 0.730158 0.345425 0.050999 0.084 Uiso 1 1 calc R U . . .
C36 C 0.8279(9) 0.0706(3) 0.2235(4) 0.074(2) Uani 1 1 d . . . . .
H36 H 0.873005 0.036633 0.217673 0.089 Uiso 1 1 calc R U . . .
C46 C 0.5748(9) 0.4119(4) 0.4726(4) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.605553 0.443958 0.455265 0.101 Uiso 1 1 calc R U . . .
C43 C 0.8353(14) 0.5103(4) 0.3764(4) 0.093(3) Uani 1 1 d . . . . .
H43 H 0.780282 0.540066 0.357718 0.112 Uiso 1 1 calc R U . . .
C23 C 0.8104(8) 0.3062(4) 0.1258(3) 0.080(3) Uani 1 1 d . . . . .
H23 H 0.903173 0.306567 0.121357 0.096 Uiso 1 1 calc R U . . .
C53 C 1.0596(8) 0.2329(4) 0.5212(4) 0.074(2) Uani 1 1 d . . . . .
H53 H 1.093458 0.196297 0.516910 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7775(7) 0.2831(4) 0.1747(3) 0.071(2) Uani 1 1 d . . . . .
H22 H 0.850342 0.270128 0.203907 0.085 Uiso 1 1 calc R U . . .
C40 C 0.9969(8) 0.4225(4) 0.4336(3) 0.071(2) Uani 1 1 d . . . . .
H40 H 1.053108 0.393352 0.452797 0.086 Uiso 1 1 calc R U . . .
C56 C 0.9500(8) 0.3388(4) 0.5359(3) 0.079(3) Uani 1 1 d . . . . .
H56 H 0.911521 0.374148 0.541895 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4279(7) 0.4824(3) 0.2262(3) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.337187 0.477942 0.232482 0.071 Uiso 1 1 calc R U . . .
C54 C 1.1067(9) 0.2627(5) 0.5709(4) 0.087(3) Uani 1 1 d . . . . .
H54 H 1.176983 0.247273 0.599675 0.105 Uiso 1 1 calc R U . . .
C48 C 0.4160(11) 0.3713(6) 0.5277(5) 0.104(3) Uani 1 1 d . . . . .
H48 H 0.340762 0.375409 0.546240 0.125 Uiso 1 1 calc R U . . .
C25 C 0.5738(9) 0.3260(4) 0.0905(4) 0.092(3) Uani 1 1 d . . . . .
H25 H 0.502484 0.341266 0.062028 0.111 Uiso 1 1 calc R U . . .
C55 C 1.0519(10) 0.3151(5) 0.5790(4) 0.093(3) Uani 1 1 d . . . . .
H55 H 1.083356 0.334908 0.613646 0.112 Uiso 1 1 calc R U . . .
C41 C 1.0578(11) 0.4735(5) 0.4219(5) 0.096(3) Uani 1 1 d . . . . .
H41 H 1.154263 0.478434 0.433825 0.116 Uiso 1 1 calc R U . . .
C42 C 0.9781(15) 0.5168(5) 0.3931(5) 0.112(4) Uani 1 1 d . . . . .
H42 H 1.020562 0.550552 0.384846 0.134 Uiso 1 1 calc R U . . .
C47 C 0.4660(12) 0.4170(5) 0.5026(5) 0.122(4) Uani 1 1 d . . . . .
H47 H 0.426366 0.452807 0.505534 0.147 Uiso 1 1 calc R U . . .
S1S S 0.0690(4) 0.42357(17) 0.12230(17) 0.1429(13) Uani 1 1 d . . . . .
C2S C -0.0723(9) 0.4628(4) 0.0845(4) 0.105(3) Uani 1 1 d . . . . .
H2SA H -0.048808 0.502735 0.086262 0.157 Uiso 1 1 calc R U . . .
H2SB H -0.152483 0.456659 0.101676 0.157 Uiso 1 1 calc R U . . .
H2SC H -0.093889 0.450579 0.044558 0.157 Uiso 1 1 calc R U . . .
C1S C 0.1960(10) 0.4464(4) 0.0835(4) 0.111(3) Uani 1 1 d . . . . .
H1SA H 0.166570 0.436050 0.043243 0.166 Uiso 1 1 calc R U . . .
H1SB H 0.284248 0.428345 0.099359 0.166 Uiso 1 1 calc R U . . .
H1SC H 0.206499 0.487201 0.086750 0.166 Uiso 1 1 calc R U . . .
O1S O 0.1059(9) 0.4385(6) 0.1799(4) 0.212(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4487(14) . ?
Ru1 P1 2.3847(16) . ?
Ru1 P2 2.3820(17) . ?
Ru1 N3 1.997(4) . ?
Ru1 C11 2.027(6) . ?
Ru1 C1 2.056(6) . ?
P1 C27 1.844(6) . ?
P1 C21 1.830(6) . ?
P1 C33 1.841(7) . ?
P2 C39 1.845(7) . ?
P2 C51 1.838(6) . ?
P2 C45 1.837(7) . ?
N2 C3 1.406(7) . ?
N2 C1 1.425(7) . ?
N2 C4 1.389(7) . ?
N1 H1 0.8600 . ?
N1 C1 1.331(7) . ?
N1 C2 1.407(7) . ?
N5 C11 1.344(7) . ?
N5 C10 1.384(7) . ?
N5 C12 1.457(7) . ?
N3 C8 1.357(7) . ?
N3 C4 1.332(7) . ?
C3 C2 1.385(8) . ?
C3 C17 1.386(8) . ?
N4 C11 1.412(7) . ?
N4 C8 1.405(7) . ?
N4 C9 1.413(8) . ?
C2 C20 1.381(8) . ?
C8 C7 1.375(8) . ?
C10 C13 1.389(9) . ?
C10 C9 1.389(8) . ?
C27 C28 1.398(8) . ?
C27 C32 1.370(9) . ?
C21 C26 1.356(9) . ?
C21 C22 1.377(8) . ?
C4 C5 1.392(8) . ?
C33 C38 1.381(8) . ?
C33 C34 1.391(9) . ?
C38 H38 0.9300 . ?
C38 C37 1.400(9) . ?
C52 H52 0.9300 . ?
C52 C51 1.374(9) . ?
C52 C53 1.390(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(9) . ?
C39 C44 1.390(10) . ?
C39 C40 1.379(9) . ?
C51 C56 1.382(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(9) . ?
C45 C50 1.377(9) . ?
C45 C46 1.386(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(9) . ?
C9 C16 1.378(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.384(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(9) . ?
C50 H50 0.9300 . ?
C50 C49 1.391(10) . ?
C19 H19 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.394(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(10) . ?
C6 H6 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.378(10) . ?
C44 H44 0.9300 . ?
C44 C43 1.408(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.367(10) . ?
C29 H29 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.359(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(11) . ?
C26 H26 0.9300 . ?
C26 C25 1.401(10) . ?
C49 H49 0.9300 . ?
C49 C48 1.364(12) . ?
C24 H24 0.9300 . ?
C24 C23 1.352(10) . ?
C24 C25 1.350(10) . ?
C36 H36 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.393(12) . ?
C43 H43 0.9300 . ?
C43 C42 1.373(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.363(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.353(11) . ?
C22 H22 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.384(11) . ?
C56 H56 0.9300 . ?
C56 C55 1.377(10) . ?
C16 H16 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.365(12) . ?
C48 H48 0.9300 . ?
C48 C47 1.357(13) . ?
C25 H25 0.9300 . ?
C55 H55 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.364(14) . ?
C42 H42 0.9300 . ?
C47 H47 0.9300 . ?
S1S C2S 1.737(10) . ?
S1S C1S 1.762(9) . ?
S1S O1S 1.370(8) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 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
P1 Ru1 Cl1 88.76(5) . . ?
P2 Ru1 Cl1 87.76(6) . . ?
P2 Ru1 P1 176.37(6) . . ?
N3 Ru1 Cl1 176.29(15) . . ?
N3 Ru1 P1 92.51(13) . . ?
N3 Ru1 P2 91.02(13) . . ?
N3 Ru1 C11 78.9(2) . . ?
N3 Ru1 C1 78.3(2) . . ?
C11 Ru1 Cl1 97.66(16) . . ?
C11 Ru1 P1 89.70(16) . . ?
C11 Ru1 P2 91.82(16) . . ?
C11 Ru1 C1 157.0(2) . . ?
C1 Ru1 Cl1 105.22(16) . . ?
C1 Ru1 P1 88.84(16) . . ?
C1 Ru1 P2 91.04(17) . . ?
C27 P1 Ru1 110.88(19) . . ?
C21 P1 Ru1 116.0(2) . . ?
C21 P1 C27 106.3(3) . . ?
C21 P1 C33 99.0(3) . . ?
C33 P1 Ru1 119.4(2) . . ?
C33 P1 C27 103.5(3) . . ?
C39 P2 Ru1 113.9(2) . . ?
C51 P2 Ru1 119.9(2) . . ?
C51 P2 C39 102.9(3) . . ?
C45 P2 Ru1 113.5(2) . . ?
C45 P2 C39 105.5(3) . . ?
C45 P2 C51 99.2(3) . . ?
C3 N2 C1 110.7(5) . . ?
C4 N2 C3 131.6(5) . . ?
C4 N2 C1 117.7(5) . . ?
C1 N1 H1 123.3 . . ?
C1 N1 C2 113.4(5) . . ?
C2 N1 H1 123.3 . . ?
C11 N5 C10 112.8(5) . . ?
C11 N5 C12 124.7(5) . . ?
C10 N5 C12 122.4(5) . . ?
C8 N3 Ru1 119.4(4) . . ?
C4 N3 Ru1 120.2(4) . . ?
C4 N3 C8 120.4(5) . . ?
C2 C3 N2 105.8(5) . . ?
C17 C3 N2 134.0(6) . . ?
C17 C3 C2 120.1(6) . . ?
C11 N4 C9 111.2(5) . . ?
C8 N4 C11 117.8(5) . . ?
C8 N4 C9 130.9(5) . . ?
N5 C11 Ru1 143.9(4) . . ?
N5 C11 N4 103.6(5) . . ?
N4 C11 Ru1 112.5(4) . . ?
N2 C1 Ru1 111.3(4) . . ?
N1 C1 Ru1 145.1(4) . . ?
N1 C1 N2 103.5(5) . . ?
C3 C2 N1 106.4(5) . . ?
C20 C2 N1 130.1(6) . . ?
C20 C2 C3 123.4(6) . . ?
N3 C8 N4 111.1(5) . . ?
N3 C8 C7 121.0(6) . . ?
C7 C8 N4 127.9(6) . . ?
N5 C10 C13 131.3(6) . . ?
N5 C10 C9 107.8(5) . . ?
C9 C10 C13 120.9(6) . . ?
C28 C27 P1 120.3(5) . . ?
C32 C27 P1 120.9(5) . . ?
C32 C27 C28 118.0(6) . . ?
C26 C21 P1 126.6(5) . . ?
C26 C21 C22 115.5(6) . . ?
C22 C21 P1 117.9(5) . . ?
N2 C4 C5 125.9(6) . . ?
N3 C4 N2 112.2(5) . . ?
N3 C4 C5 121.8(6) . . ?
C38 C33 P1 121.6(5) . . ?
C38 C33 C34 118.4(6) . . ?
C34 C33 P1 120.0(5) . . ?
C33 C38 H38 120.1 . . ?
C33 C38 C37 119.8(7) . . ?
C37 C38 H38 120.1 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(7) . . ?
C53 C52 H52 119.8 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(7) . . ?
C29 C28 H28 119.5 . . ?
C10 C13 H13 120.9 . . ?
C14 C13 C10 118.1(7) . . ?
C14 C13 H13 120.9 . . ?
C44 C39 P2 120.2(5) . . ?
C40 C39 P2 121.3(6) . . ?
C40 C39 C44 118.2(7) . . ?
C52 C51 P2 122.2(5) . . ?
C52 C51 C56 118.8(6) . . ?
C56 C51 P2 119.0(6) . . ?
C3 C17 H17 121.5 . . ?
C3 C17 C18 117.1(6) . . ?
C18 C17 H17 121.5 . . ?
C50 C45 P2 117.8(5) . . ?
C50 C45 C46 116.7(7) . . ?
C46 C45 P2 125.4(6) . . ?
C2 C20 H20 121.9 . . ?
C2 C20 C19 116.1(6) . . ?
C19 C20 H20 121.9 . . ?
C4 C5 H5 121.8 . . ?
C6 C5 C4 116.5(6) . . ?
C6 C5 H5 121.8 . . ?
C10 C9 N4 104.5(5) . . ?
C16 C9 N4 134.4(6) . . ?
C16 C9 C10 121.1(6) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(7) . . ?
C15 C14 H14 119.8 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C8 C7 H7 121.2 . . ?
C8 C7 C6 117.7(7) . . ?
C6 C7 H7 121.2 . . ?
C45 C50 H50 118.6 . . ?
C45 C50 C49 122.8(8) . . ?
C49 C50 H50 118.6 . . ?
C20 C19 C18 121.8(7) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C27 C32 H32 119.3 . . ?
C27 C32 C31 121.3(7) . . ?
C31 C32 H32 119.3 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(7) . . ?
C16 C15 H15 118.7 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(7) . . ?
C35 C34 H34 119.3 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(6) . . ?
C7 C6 H6 118.8 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
C39 C44 H44 119.7 . . ?
C39 C44 C43 120.6(8) . . ?
C43 C44 H44 119.7 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(7) . . ?
C30 C29 H29 119.9 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(7) . . ?
C36 C37 H37 119.7 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(8) . . ?
C36 C35 H35 120.3 . . ?
C21 C26 H26 119.1 . . ?
C21 C26 C25 121.8(7) . . ?
C25 C26 H26 119.1 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.5(9) . . ?
C48 C49 H49 120.3 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C25 C24 C23 119.0(7) . . ?
C37 C36 C35 120.4(7) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(9) . . ?
C47 C46 H46 120.0 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.4(10) . . ?
C42 C43 H43 120.3 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(7) . . ?
C22 C23 H23 120.0 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(8) . . ?
C54 C53 H53 120.1 . . ?
C21 C22 H22 118.3 . . ?
C23 C22 C21 123.3(7) . . ?
C23 C22 H22 118.3 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.9(9) . . ?
C41 C40 H40 119.6 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(8) . . ?
C55 C56 H56 119.8 . . ?
C9 C16 C15 116.9(7) . . ?
C9 C16 H16 121.5 . . ?
C15 C16 H16 121.5 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(8) . . ?
C55 C54 H54 119.7 . . ?
C49 C48 H48 120.6 . . ?
C47 C48 C49 118.8(9) . . ?
C47 C48 H48 120.6 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 H25 119.8 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 119.9(8) . . ?
C54 C55 H55 120.0 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(10) . . ?
C42 C41 H41 119.6 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0(10) . . ?
C41 C42 H42 120.0 . . ?
C46 C47 H47 118.9 . . ?
C48 C47 C46 122.1(10) . . ?
C48 C47 H47 118.9 . . ?
C2S S1S C1S 98.2(5) . . ?
O1S S1S C2S 112.9(7) . . ?
O1S S1S C1S 111.4(5) . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 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 C27 C28 66.4(5) . . . . ?
Ru1 P1 C27 C32 -103.0(5) . . . . ?
Ru1 P1 C21 C26 -108.0(7) . . . . ?
Ru1 P1 C21 C22 71.9(6) . . . . ?
Ru1 P1 C33 C38 6.5(6) . . . . ?
Ru1 P1 C33 C34 -172.9(5) . . . . ?
Ru1 P2 C39 C44 64.4(6) . . . . ?
Ru1 P2 C39 C40 -108.9(6) . . . . ?
Ru1 P2 C51 C52 2.5(7) . . . . ?
Ru1 P2 C51 C56 -178.0(5) . . . . ?
Ru1 P2 C45 C50 72.2(6) . . . . ?
Ru1 P2 C45 C46 -104.0(7) . . . . ?
Ru1 N3 C8 N4 5.2(6) . . . . ?
Ru1 N3 C8 C7 -174.8(5) . . . . ?
Ru1 N3 C4 N2 -4.3(6) . . . . ?
Ru1 N3 C4 C5 173.0(4) . . . . ?
P1 C27 C28 C29 -169.3(5) . . . . ?
P1 C27 C32 C31 168.9(5) . . . . ?
P1 C21 C26 C25 -179.1(7) . . . . ?
P1 C21 C22 C23 176.8(7) . . . . ?
P1 C33 C38 C37 -178.5(5) . . . . ?
P1 C33 C34 C35 177.5(6) . . . . ?
P2 C39 C44 C43 -174.9(6) . . . . ?
P2 C39 C40 C41 174.4(6) . . . . ?
P2 C51 C56 C55 -177.8(7) . . . . ?
P2 C45 C50 C49 -175.9(6) . . . . ?
P2 C45 C46 C47 175.7(8) . . . . ?
N2 C3 C2 N1 -2.1(6) . . . . ?
N2 C3 C2 C20 -179.3(6) . . . . ?
N2 C3 C17 C18 178.7(6) . . . . ?
N2 C4 C5 C6 -179.6(6) . . . . ?
N1 C2 C20 C19 -177.2(6) . . . . ?
N5 C10 C13 C14 178.7(6) . . . . ?
N5 C10 C9 N4 1.2(7) . . . . ?
N5 C10 C9 C16 -176.7(6) . . . . ?
N3 C8 C7 C6 -0.1(10) . . . . ?
N3 C4 C5 C6 3.5(9) . . . . ?
C3 N2 C1 Ru1 174.8(4) . . . . ?
C3 N2 C1 N1 -2.8(6) . . . . ?
C3 N2 C4 N3 -174.2(5) . . . . ?
C3 N2 C4 C5 8.6(10) . . . . ?
C3 C2 C20 C19 -0.7(9) . . . . ?
C3 C17 C18 C19 0.4(10) . . . . ?
N4 C8 C7 C6 179.9(6) . . . . ?
N4 C9 C16 C15 179.4(7) . . . . ?
C11 N5 C10 C13 -179.7(7) . . . . ?
C11 N5 C10 C9 -0.2(7) . . . . ?
C11 N4 C8 N3 -6.8(7) . . . . ?
C11 N4 C8 C7 173.2(6) . . . . ?
C11 N4 C9 C10 -1.8(7) . . . . ?
C11 N4 C9 C16 175.7(7) . . . . ?
C1 N2 C3 C2 3.1(6) . . . . ?
C1 N2 C3 C17 -174.3(7) . . . . ?
C1 N2 C4 N3 6.7(7) . . . . ?
C1 N2 C4 C5 -170.4(6) . . . . ?
C1 N1 C2 C3 0.4(7) . . . . ?
C1 N1 C2 C20 177.3(6) . . . . ?
C2 N1 C1 Ru1 -174.6(6) . . . . ?
C2 N1 C1 N2 1.5(6) . . . . ?
C2 C3 C17 C18 1.5(9) . . . . ?
C2 C20 C19 C18 2.7(10) . . . . ?
C8 N3 C4 N2 176.0(5) . . . . ?
C8 N3 C4 C5 -6.7(9) . . . . ?
C8 N4 C11 Ru1 5.3(6) . . . . ?
C8 N4 C11 N5 -175.7(5) . . . . ?
C8 N4 C9 C10 175.1(6) . . . . ?
C8 N4 C9 C16 -7.4(12) . . . . ?
C8 C7 C6 C5 -3.0(11) . . . . ?
C10 N5 C11 Ru1 177.5(6) . . . . ?
C10 N5 C11 N4 -0.9(6) . . . . ?
C10 C13 C14 C15 -0.7(11) . . . . ?
C10 C9 C16 C15 -3.4(10) . . . . ?
C27 P1 C21 C26 15.7(7) . . . . ?
C27 P1 C21 C22 -164.3(6) . . . . ?
C27 P1 C33 C38 -117.3(5) . . . . ?
C27 P1 C33 C34 63.3(6) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C27 C32 C31 C30 0.1(11) . . . . ?
C21 P1 C27 C28 -60.6(5) . . . . ?
C21 P1 C27 C32 130.1(5) . . . . ?
C21 P1 C33 C38 133.4(5) . . . . ?
C21 P1 C33 C34 -46.0(6) . . . . ?
C21 C26 C25 C24 0.6(15) . . . . ?
C4 N2 C3 C2 -176.0(6) . . . . ?
C4 N2 C3 C17 6.6(11) . . . . ?
C4 N2 C1 Ru1 -6.0(6) . . . . ?
C4 N2 C1 N1 176.4(5) . . . . ?
C4 N3 C8 N4 -175.1(5) . . . . ?
C4 N3 C8 C7 4.9(9) . . . . ?
C4 C5 C6 C7 1.4(10) . . . . ?
C33 P1 C27 C28 -164.4(5) . . . . ?
C33 P1 C27 C32 26.3(6) . . . . ?
C33 P1 C21 C26 122.8(7) . . . . ?
C33 P1 C21 C22 -57.3(6) . . . . ?
C33 C38 C37 C36 1.0(10) . . . . ?
C33 C34 C35 C36 1.1(13) . . . . ?
C38 C33 C34 C35 -2.0(11) . . . . ?
C38 C37 C36 C35 -1.9(12) . . . . ?
C52 C51 C56 C55 1.7(12) . . . . ?
C52 C53 C54 C55 3.8(14) . . . . ?
C28 C27 C32 C31 -0.6(10) . . . . ?
C13 C10 C9 N4 -179.3(6) . . . . ?
C13 C10 C9 C16 2.8(10) . . . . ?
C13 C14 C15 C16 0.0(12) . . . . ?
C39 P2 C51 C52 -125.1(6) . . . . ?
C39 P2 C51 C56 54.3(7) . . . . ?
C39 P2 C45 C50 -162.3(5) . . . . ?
C39 P2 C45 C46 21.5(8) . . . . ?
C39 C44 C43 C42 1.7(13) . . . . ?
C39 C40 C41 C42 -0.9(14) . . . . ?
C51 P2 C39 C44 -164.3(6) . . . . ?
C51 P2 C39 C40 22.4(6) . . . . ?
C51 P2 C45 C50 -56.1(6) . . . . ?
C51 P2 C45 C46 127.7(7) . . . . ?
C51 C52 C53 C54 -3.3(12) . . . . ?
C51 C56 C55 C54 -1.3(15) . . . . ?
C17 C3 C2 N1 175.8(5) . . . . ?
C17 C3 C2 C20 -1.4(9) . . . . ?
C17 C18 C19 C20 -2.6(11) . . . . ?
C45 P2 C39 C44 -60.8(6) . . . . ?
C45 P2 C39 C40 125.9(6) . . . . ?
C45 P2 C51 C52 126.5(6) . . . . ?
C45 P2 C51 C56 -54.1(7) . . . . ?
C45 C50 C49 C48 0.8(13) . . . . ?
C45 C46 C47 C48 -1.1(17) . . . . ?
C9 N4 C11 Ru1 -177.3(4) . . . . ?
C9 N4 C11 N5 1.7(6) . . . . ?
C9 N4 C8 N3 176.4(6) . . . . ?
C9 N4 C8 C7 -3.6(11) . . . . ?
C9 C10 C13 C14 -0.7(10) . . . . ?
C14 C15 C16 C9 2.0(12) . . . . ?
C12 N5 C11 Ru1 -6.3(11) . . . . ?
C12 N5 C11 N4 175.4(6) . . . . ?
C12 N5 C10 C13 4.0(10) . . . . ?
C12 N5 C10 C9 -176.6(6) . . . . ?
C50 C45 C46 C47 -0.5(13) . . . . ?
C50 C49 C48 C47 -2.4(16) . . . . ?
C32 C27 C28 C29 0.3(9) . . . . ?
C32 C31 C30 C29 0.8(11) . . . . ?
C34 C33 C38 C37 1.0(9) . . . . ?
C34 C35 C36 C37 0.9(13) . . . . ?
C31 C30 C29 C28 -1.1(11) . . . . ?
C44 C39 C40 C41 1.0(11) . . . . ?
C44 C43 C42 C41 -1.7(16) . . . . ?
C26 C21 C22 C23 -3.2(12) . . . . ?
C49 C48 C47 C46 2.6(19) . . . . ?
C24 C23 C22 C21 3.8(14) . . . . ?
C46 C45 C50 C49 0.6(11) . . . . ?
C23 C24 C25 C26 -0.1(15) . . . . ?
C53 C52 C51 P2 -180.0(5) . . . . ?
C53 C52 C51 C56 0.6(11) . . . . ?
C53 C54 C55 C56 -1.5(15) . . . . ?
C22 C21 C26 C25 1.0(12) . . . . ?
C40 C39 C44 C43 -1.4(11) . . . . ?
C40 C41 C42 C43 1.3(16) . . . . ?
C25 C24 C23 C22 -2.0(14) . . . . ?

_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 2.241
_oxdiff_exptl_absorpt_empirical_full_min 0.460


# start Validation Reply Form
_vrf_RINTA01_aks256ca14          
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Author Response: The diffraction of crystal samples is rather low, the best
single crystal suitable for SC-XRD was chosen.
;
_vrf_PLAT910_aks256ca14          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Author Response: Some reflections are missing due to beamstop. 
;
# end Validation Reply Form
