# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2328165'
loop_
_audit_author_name
_audit_author_address
'chong ma'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H42 Cl2 N3 P Ru, 2(C H4 O)'
_chemical_formula_sum            'C45 H50 Cl2 N3 O2 P Ru'
_chemical_formula_weight         867.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.9459(13)
_cell_length_b                   14.1401(9)
_cell_length_c                   14.5156(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.756(2)
_cell_angle_gamma                90
_cell_volume                     4046.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.8484.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            105981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6502
_reflns_number_total             7115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.804
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.124
_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)+(0.0191P)²+21.0780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C23(H23), C5(H5), C1(H1), C2(H2), C6(H6), C13(H13),
 C10(H10), C43(H43), C42(H42), C41(H41), C40(H40), C39(H39), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C37(H37), C36(H36), C35(H35), C34(H34), C33(H33)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C19(H19A,H19B,H19C), C15(H15A,H15B,
 H15C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C2S(H2SA,H2SB,H2SC), C1S(H1SA,
 H1SB,H1SC)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.73104(2) 0.55912(2) 0.40857(2) 0.01067(9) Uani 1 1 d . . . . .
Cl1 Cl 0.65763(5) 0.63607(7) 0.48127(7) 0.0172(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79935(5) 0.49985(6) 0.31781(7) 0.0160(2) Uani 1 1 d . . . . .
P1 P 0.80638(5) 0.48931(7) 0.55607(7) 0.0126(2) Uani 1 1 d . . . . .
O1 O 0.52530(19) 0.8993(3) 0.3821(3) 0.0471(9) Uani 1 1 d . . . . .
H1A H 0.516716 0.841205 0.381092 0.071 Uiso 1 1 calc R U . . .
O2 O 0.51385(17) 0.7101(3) 0.3788(3) 0.0476(10) Uani 1 1 d . . . . .
H2A H 0.553424 0.688606 0.393517 0.071 Uiso 1 1 calc R U . . .
N1 N 0.66901(16) 0.6122(2) 0.2832(2) 0.0124(6) Uani 1 1 d . . . . .
N2 N 0.77438(16) 0.7018(2) 0.4036(2) 0.0131(6) Uani 1 1 d . . . . .
N3 N 0.65892(16) 0.4511(2) 0.3568(2) 0.0128(6) Uani 1 1 d . . . . .
C4 C 0.67932(19) 0.7006(3) 0.2557(3) 0.0135(8) Uani 1 1 d . . . . .
C16 C 0.73880(19) 0.7456(3) 0.3242(3) 0.0154(8) Uani 1 1 d . . . . .
H16 H 0.751722 0.807080 0.310905 0.018 Uiso 1 1 calc R U . . .
C17 C 0.83213(19) 0.7591(3) 0.4630(3) 0.0150(8) Uani 1 1 d . . . . .
C18 C 0.8262(2) 0.8155(3) 0.5392(3) 0.0170(8) Uani 1 1 d . . . . .
C20 C 0.8812(2) 0.8731(3) 0.5901(3) 0.0201(9) Uani 1 1 d . . . . .
H20 H 0.877660 0.911755 0.641723 0.024 Uiso 1 1 calc R U . . .
C21 C 0.9406(2) 0.8760(3) 0.5679(3) 0.0212(9) Uani 1 1 d . . . . .
C22 C 1.0003(2) 0.9354(3) 0.6265(3) 0.0304(10) Uani 1 1 d . . . . .
H22A H 1.030694 0.897439 0.679800 0.046 Uiso 1 1 calc R U . . .
H22B H 0.984036 0.989999 0.653881 0.046 Uiso 1 1 calc R U . . .
H22C H 1.024823 0.957531 0.583852 0.046 Uiso 1 1 calc R U . . .
C23 C 0.9442(2) 0.8202(3) 0.4907(3) 0.0197(8) Uani 1 1 d . . . . .
H23 H 0.984351 0.821855 0.474031 0.024 Uiso 1 1 calc R U . . .
C24 C 0.8907(2) 0.7618(3) 0.4369(3) 0.0175(8) Uani 1 1 d . . . . .
C25 C 0.8964(2) 0.7067(3) 0.3513(3) 0.0231(9) Uani 1 1 d . . . . .
H25A H 0.876695 0.643701 0.350289 0.035 Uiso 1 1 calc R U . . .
H25B H 0.944272 0.700621 0.357594 0.035 Uiso 1 1 calc R U . . .
H25C H 0.871878 0.739991 0.290375 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7633(2) 0.8172(3) 0.5673(3) 0.0234(9) Uani 1 1 d . . . . .
H19A H 0.757573 0.755603 0.594625 0.035 Uiso 1 1 calc R U . . .
H19B H 0.723688 0.830343 0.509277 0.035 Uiso 1 1 calc R U . . .
H19C H 0.767616 0.866559 0.616442 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6358(2) 0.7399(3) 0.1699(3) 0.0187(8) Uani 1 1 d . . . . .
H5 H 0.643266 0.802138 0.150898 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5814(2) 0.6870(3) 0.1124(3) 0.0211(9) Uani 1 1 d . . . . .
H1 H 0.551016 0.713156 0.053633 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5711(2) 0.5962(3) 0.1400(3) 0.0185(8) Uani 1 1 d . . . . .
H2 H 0.534381 0.558879 0.100192 0.022 Uiso 1 1 calc R U . . .
C3 C 0.61617(19) 0.5607(3) 0.2282(3) 0.0143(8) Uani 1 1 d . . . . .
C6 C 0.61260(19) 0.4699(3) 0.2727(3) 0.0145(8) Uani 1 1 d . . . . .
H6 H 0.577797 0.425681 0.241737 0.017 Uiso 1 1 calc R U . . .
C7 C 0.65011(18) 0.3604(3) 0.3989(3) 0.0131(7) Uani 1 1 d . . . . .
C14 C 0.68217(19) 0.2802(3) 0.3785(3) 0.0134(7) Uani 1 1 d . . . . .
C15 C 0.7154(2) 0.2809(3) 0.3006(3) 0.0177(8) Uani 1 1 d . . . . .
H15A H 0.745273 0.225823 0.309258 0.027 Uiso 1 1 calc R U . . .
H15B H 0.742068 0.338904 0.306419 0.027 Uiso 1 1 calc R U . . .
H15C H 0.680333 0.278385 0.235685 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6780(2) 0.1959(3) 0.4261(3) 0.0170(8) Uani 1 1 d . . . . .
H13 H 0.700882 0.141580 0.414390 0.020 Uiso 1 1 calc R U . . .
C11 C 0.6415(2) 0.1886(3) 0.4903(3) 0.0183(8) Uani 1 1 d . . . . .
C12 C 0.6404(2) 0.0975(3) 0.5438(3) 0.0253(9) Uani 1 1 d . . . . .
H12A H 0.639028 0.043831 0.500518 0.038 Uiso 1 1 calc R U . . .
H12B H 0.600073 0.096233 0.563678 0.038 Uiso 1 1 calc R U . . .
H12C H 0.681224 0.093407 0.601963 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6052(2) 0.2673(3) 0.5011(3) 0.0180(8) Uani 1 1 d . . . . .
H10 H 0.577608 0.262628 0.541171 0.022 Uiso 1 1 calc R U . . .
C8 C 0.60772(19) 0.3532(3) 0.4552(3) 0.0146(8) Uani 1 1 d . . . . .
C9 C 0.5602(2) 0.4318(3) 0.4619(3) 0.0203(8) Uani 1 1 d . . . . .
H9A H 0.518566 0.429145 0.404692 0.030 Uiso 1 1 calc R U . . .
H9B H 0.582367 0.493065 0.463566 0.030 Uiso 1 1 calc R U . . .
H9C H 0.548863 0.423824 0.521622 0.030 Uiso 1 1 calc R U . . .
C38 C 0.82163(19) 0.3601(3) 0.5579(3) 0.0151(8) Uani 1 1 d . . . . .
C43 C 0.8103(2) 0.3011(3) 0.6281(3) 0.0189(8) Uani 1 1 d . . . . .
H43 H 0.793075 0.327054 0.675397 0.023 Uiso 1 1 calc R U . . .
C42 C 0.8240(2) 0.2045(3) 0.6295(3) 0.0240(9) Uani 1 1 d . . . . .
H42 H 0.815335 0.165036 0.676888 0.029 Uiso 1 1 calc R U . . .
C41 C 0.8502(2) 0.1658(3) 0.5621(3) 0.0251(9) Uani 1 1 d . . . . .
H41 H 0.860342 0.100251 0.564033 0.030 Uiso 1 1 calc R U . . .
C40 C 0.8614(2) 0.2235(3) 0.4919(3) 0.0228(9) Uani 1 1 d . . . . .
H40 H 0.879181 0.197138 0.445443 0.027 Uiso 1 1 calc R U . . .
C39 C 0.8469(2) 0.3201(3) 0.4889(3) 0.0185(8) Uani 1 1 d . . . . .
H39 H 0.854100 0.358748 0.439790 0.022 Uiso 1 1 calc R U . . .
C26 C 0.8938(2) 0.5364(3) 0.5992(3) 0.0163(8) Uani 1 1 d . . . . .
C27 C 0.9496(2) 0.4892(3) 0.5901(3) 0.0210(9) Uani 1 1 d . . . . .
H27 H 0.943612 0.428851 0.559608 0.025 Uiso 1 1 calc R U . . .
C28 C 1.0138(2) 0.5291(3) 0.6249(3) 0.0259(9) Uani 1 1 d . . . . .
H28 H 1.051382 0.495834 0.617994 0.031 Uiso 1 1 calc R U . . .
C29 C 1.0236(2) 0.6169(3) 0.6695(3) 0.0237(9) Uani 1 1 d . . . . .
H29 H 1.067689 0.643985 0.693139 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9692(2) 0.6648(3) 0.6796(3) 0.0219(9) Uani 1 1 d . . . . .
H30 H 0.975861 0.724593 0.711302 0.026 Uiso 1 1 calc R U . . .
C31 C 0.9043(2) 0.6261(3) 0.6436(3) 0.0185(8) Uani 1 1 d . . . . .
H31 H 0.866824 0.660654 0.648971 0.022 Uiso 1 1 calc R U . . .
C32 C 0.7829(2) 0.5012(3) 0.6672(3) 0.0150(8) Uani 1 1 d . . . . .
C37 C 0.8310(2) 0.5144(3) 0.7609(3) 0.0170(8) Uani 1 1 d . . . . .
H37 H 0.877529 0.521815 0.768092 0.020 Uiso 1 1 calc R U . . .
C36 C 0.8112(2) 0.5168(3) 0.8426(3) 0.0204(9) Uani 1 1 d . . . . .
H36 H 0.844158 0.525473 0.905734 0.025 Uiso 1 1 calc R U . . .
C35 C 0.7436(2) 0.5065(3) 0.8326(3) 0.0216(9) Uani 1 1 d . . . . .
H35 H 0.730012 0.509862 0.888670 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6953(2) 0.4914(3) 0.7411(3) 0.0221(9) Uani 1 1 d . . . . .
H34 H 0.649004 0.482951 0.734525 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7154(2) 0.4886(3) 0.6590(3) 0.0177(8) Uani 1 1 d . . . . .
H33 H 0.682398 0.477947 0.596303 0.021 Uiso 1 1 calc R U . . .
C2S C 0.5758(3) 0.9147(5) 0.3409(5) 0.0545(15) Uani 1 1 d . . . . .
H2SA H 0.584453 0.982740 0.339489 0.082 Uiso 1 1 calc R U . . .
H2SB H 0.560855 0.889726 0.273960 0.082 Uiso 1 1 calc R U . . .
H2SC H 0.617564 0.882527 0.380198 0.082 Uiso 1 1 calc R U . . .
C1S C 0.4732(3) 0.6713(4) 0.2898(4) 0.0410(13) Uani 1 1 d . . . . .
H1SA H 0.425526 0.674475 0.285227 0.062 Uiso 1 1 calc R U . . .
H1SB H 0.486125 0.605177 0.286059 0.062 Uiso 1 1 calc R U . . .
H1SC H 0.479583 0.707074 0.235718 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3997(9) . ?
Ru1 Cl2 2.3999(9) . ?
Ru1 P1 2.4010(10) . ?
Ru1 N1 1.991(3) . ?
Ru1 N2 2.224(3) . ?
Ru1 N3 2.100(3) . ?
P1 C38 1.853(4) . ?
P1 C26 1.848(4) . ?
P1 C32 1.847(4) . ?
O1 H1A 0.8400 . ?
O1 C2S 1.398(7) . ?
O2 H2A 0.8400 . ?
O2 C1S 1.396(6) . ?
N1 C4 1.352(5) . ?
N1 C3 1.340(5) . ?
N2 C16 1.298(5) . ?
N2 C17 1.469(5) . ?
N3 C6 1.304(5) . ?
N3 C7 1.460(5) . ?
C4 C16 1.451(5) . ?
C4 C5 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(5) . ?
C17 C24 1.401(6) . ?
C18 C20 1.400(6) . ?
C18 C19 1.507(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(6) . ?
C21 C22 1.508(6) . ?
C21 C23 1.393(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.399(6) . ?
C24 C25 1.505(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C1 1.382(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(5) . ?
C3 C6 1.451(5) . ?
C6 H6 0.9500 . ?
C7 C14 1.400(5) . ?
C7 C8 1.398(5) . ?
C14 C15 1.515(5) . ?
C14 C13 1.395(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C11 1.395(6) . ?
C11 C12 1.508(5) . ?
C11 C10 1.388(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C8 1.395(6) . ?
C8 C9 1.517(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 C43 1.398(6) . ?
C38 C39 1.401(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.394(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.385(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.396(6) . ?
C39 H39 0.9500 . ?
C26 C27 1.389(6) . ?
C26 C31 1.406(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(6) . ?
C31 H31 0.9500 . ?
C32 C37 1.404(5) . ?
C32 C33 1.389(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.384(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.383(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.392(5) . ?
C33 H33 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 171.60(3) . . ?
Cl1 Ru1 P1 96.89(3) . . ?
Cl2 Ru1 P1 90.68(3) . . ?
N1 Ru1 Cl1 85.06(9) . . ?
N1 Ru1 Cl2 87.47(9) . . ?
N1 Ru1 P1 177.60(9) . . ?
N1 Ru1 N2 77.05(12) . . ?
N1 Ru1 N3 77.23(12) . . ?
N2 Ru1 Cl1 86.10(8) . . ?
N2 Ru1 Cl2 88.49(8) . . ?
N2 Ru1 P1 104.44(8) . . ?
N3 Ru1 Cl1 89.81(8) . . ?
N3 Ru1 Cl2 92.29(8) . . ?
N3 Ru1 P1 101.33(9) . . ?
N3 Ru1 N2 154.20(12) . . ?
C38 P1 Ru1 118.46(12) . . ?
C26 P1 Ru1 115.57(12) . . ?
C26 P1 C38 101.76(17) . . ?
C32 P1 Ru1 116.90(13) . . ?
C32 P1 C38 99.94(17) . . ?
C32 P1 C26 101.39(17) . . ?
C2S O1 H1A 109.5 . . ?
C1S O2 H2A 109.5 . . ?
C4 N1 Ru1 119.9(3) . . ?
C3 N1 Ru1 119.5(2) . . ?
C3 N1 C4 120.6(3) . . ?
C16 N2 Ru1 110.0(2) . . ?
C16 N2 C17 111.7(3) . . ?
C17 N2 Ru1 138.2(2) . . ?
C6 N3 Ru1 113.9(3) . . ?
C6 N3 C7 114.3(3) . . ?
C7 N3 Ru1 131.8(2) . . ?
N1 C4 C16 112.9(3) . . ?
N1 C4 C5 120.9(4) . . ?
C5 C4 C16 126.2(3) . . ?
N2 C16 C4 120.1(3) . . ?
N2 C16 H16 119.9 . . ?
C4 C16 H16 119.9 . . ?
C18 C17 N2 120.1(3) . . ?
C24 C17 N2 118.6(3) . . ?
C24 C17 C18 121.1(4) . . ?
C17 C18 C19 122.7(4) . . ?
C20 C18 C17 118.1(4) . . ?
C20 C18 C19 119.1(4) . . ?
C18 C20 H20 118.8 . . ?
C21 C20 C18 122.4(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 C23 117.9(4) . . ?
C23 C21 C22 120.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 118.9 . . ?
C21 C23 C24 122.1(4) . . ?
C24 C23 H23 118.9 . . ?
C17 C24 C25 122.0(4) . . ?
C23 C24 C17 118.4(4) . . ?
C23 C24 C25 119.6(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C5 H5 120.6 . . ?
C1 C5 C4 118.8(4) . . ?
C1 C5 H5 120.6 . . ?
C5 C1 H1 119.8 . . ?
C5 C1 C2 120.4(4) . . ?
C2 C1 H1 119.8 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
N1 C3 C2 121.0(4) . . ?
N1 C3 C6 111.8(3) . . ?
C2 C3 C6 127.1(4) . . ?
N3 C6 C3 117.6(3) . . ?
N3 C6 H6 121.2 . . ?
C3 C6 H6 121.2 . . ?
C14 C7 N3 119.1(3) . . ?
C8 C7 N3 120.2(3) . . ?
C8 C7 C14 120.6(3) . . ?
C7 C14 C15 121.8(3) . . ?
C13 C14 C7 118.2(3) . . ?
C13 C14 C15 119.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C13 H13 118.9 . . ?
C14 C13 C11 122.3(4) . . ?
C11 C13 H13 118.9 . . ?
C13 C11 C12 121.0(4) . . ?
C10 C11 C13 117.5(3) . . ?
C10 C11 C12 121.4(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C10 H10 118.9 . . ?
C11 C10 C8 122.2(4) . . ?
C8 C10 H10 118.9 . . ?
C7 C8 C9 123.0(3) . . ?
C10 C8 C7 118.5(4) . . ?
C10 C8 C9 118.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C43 C38 P1 121.9(3) . . ?
C43 C38 C39 118.6(4) . . ?
C39 C38 P1 119.5(3) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.7(4) . . ?
C42 C43 H43 119.7 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C40 119.5(4) . . ?
C40 C41 H41 120.2 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C27 C26 P1 124.3(3) . . ?
C27 C26 C31 118.1(4) . . ?
C31 C26 P1 117.6(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.5(4) . . ?
C30 C31 H31 119.7 . . ?
C37 C32 P1 122.8(3) . . ?
C33 C32 P1 118.5(3) . . ?
C33 C32 C37 118.5(4) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(4) . . ?
C36 C37 H37 119.7 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
O1 C2S H2SA 109.5 . . ?
O1 C2S H2SB 109.5 . . ?
O1 C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2 C1S H1SA 109.5 . . ?
O2 C1S H1SB 109.5 . . ?
O2 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 C38 C43 -124.4(3) . . . . ?
Ru1 P1 C38 C39 57.3(3) . . . . ?
Ru1 P1 C26 C27 -104.7(3) . . . . ?
Ru1 P1 C26 C31 74.8(3) . . . . ?
Ru1 P1 C32 C37 -143.6(3) . . . . ?
Ru1 P1 C32 C33 42.0(3) . . . . ?
Ru1 N1 C4 C16 1.9(4) . . . . ?
Ru1 N1 C4 C5 -178.4(3) . . . . ?
Ru1 N1 C3 C2 179.4(3) . . . . ?
Ru1 N1 C3 C6 0.7(4) . . . . ?
Ru1 N2 C16 C4 1.4(4) . . . . ?
Ru1 N2 C17 C18 -87.1(4) . . . . ?
Ru1 N2 C17 C24 97.9(4) . . . . ?
Ru1 N3 C6 C3 -1.0(4) . . . . ?
Ru1 N3 C7 C14 -90.2(4) . . . . ?
Ru1 N3 C7 C8 92.7(4) . . . . ?
P1 C38 C43 C42 -178.2(3) . . . . ?
P1 C38 C39 C40 177.2(3) . . . . ?
P1 C26 C27 C28 -179.6(3) . . . . ?
P1 C26 C31 C30 178.6(3) . . . . ?
P1 C32 C37 C36 -175.8(3) . . . . ?
P1 C32 C33 C34 176.3(3) . . . . ?
N1 C4 C16 N2 -2.2(5) . . . . ?
N1 C4 C5 C1 0.0(6) . . . . ?
N1 C3 C6 N3 0.3(5) . . . . ?
N2 C17 C18 C20 -176.3(3) . . . . ?
N2 C17 C18 C19 3.0(6) . . . . ?
N2 C17 C24 C23 176.9(3) . . . . ?
N2 C17 C24 C25 -1.1(5) . . . . ?
N3 C7 C14 C15 -10.9(5) . . . . ?
N3 C7 C14 C13 174.5(3) . . . . ?
N3 C7 C8 C10 -174.5(3) . . . . ?
N3 C7 C8 C9 10.5(5) . . . . ?
C4 N1 C3 C2 1.3(5) . . . . ?
C4 N1 C3 C6 -177.4(3) . . . . ?
C4 C5 C1 C2 -0.5(6) . . . . ?
C16 N2 C17 C18 94.8(4) . . . . ?
C16 N2 C17 C24 -80.2(4) . . . . ?
C16 C4 C5 C1 179.6(4) . . . . ?
C17 N2 C16 C4 -179.9(3) . . . . ?
C17 C18 C20 C21 -0.2(6) . . . . ?
C18 C17 C24 C23 1.9(6) . . . . ?
C18 C17 C24 C25 -176.0(4) . . . . ?
C18 C20 C21 C22 -177.4(4) . . . . ?
C18 C20 C21 C23 1.2(6) . . . . ?
C20 C21 C23 C24 -0.7(6) . . . . ?
C21 C23 C24 C17 -0.8(6) . . . . ?
C21 C23 C24 C25 177.2(4) . . . . ?
C22 C21 C23 C24 177.9(4) . . . . ?
C24 C17 C18 C20 -1.4(6) . . . . ?
C24 C17 C18 C19 177.9(4) . . . . ?
C19 C18 C20 C21 -179.5(4) . . . . ?
C5 C4 C16 N2 178.1(4) . . . . ?
C5 C1 C2 C3 1.3(6) . . . . ?
C1 C2 C3 N1 -1.8(6) . . . . ?
C1 C2 C3 C6 176.7(4) . . . . ?
C2 C3 C6 N3 -178.3(4) . . . . ?
C3 N1 C4 C16 179.9(3) . . . . ?
C3 N1 C4 C5 -0.4(5) . . . . ?
C6 N3 C7 C14 91.8(4) . . . . ?
C6 N3 C7 C8 -85.3(4) . . . . ?
C7 N3 C6 C3 177.3(3) . . . . ?
C7 C14 C13 C11 2.1(6) . . . . ?
C14 C7 C8 C10 8.4(5) . . . . ?
C14 C7 C8 C9 -166.5(4) . . . . ?
C14 C13 C11 C12 -177.5(4) . . . . ?
C14 C13 C11 C10 4.0(6) . . . . ?
C15 C14 C13 C11 -172.7(4) . . . . ?
C13 C11 C10 C8 -4.0(6) . . . . ?
C11 C10 C8 C7 -2.1(6) . . . . ?
C11 C10 C8 C9 173.1(4) . . . . ?
C12 C11 C10 C8 177.5(4) . . . . ?
C8 C7 C14 C15 166.2(3) . . . . ?
C8 C7 C14 C13 -8.4(5) . . . . ?
C38 P1 C26 C27 25.0(4) . . . . ?
C38 P1 C26 C31 -155.4(3) . . . . ?
C38 P1 C32 C37 87.2(3) . . . . ?
C38 P1 C32 C33 -87.2(3) . . . . ?
C38 C43 C42 C41 1.1(6) . . . . ?
C43 C38 C39 C40 -1.2(6) . . . . ?
C43 C42 C41 C40 -1.3(6) . . . . ?
C42 C41 C40 C39 0.3(6) . . . . ?
C41 C40 C39 C38 1.0(6) . . . . ?
C39 C38 C43 C42 0.2(6) . . . . ?
C26 P1 C38 C43 107.7(3) . . . . ?
C26 P1 C38 C39 -70.6(3) . . . . ?
C26 P1 C32 C37 -17.1(4) . . . . ?
C26 P1 C32 C33 168.5(3) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C26 C31 C30 -1.8(6) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C31 -1.2(6) . . . . ?
C29 C30 C31 C26 2.0(6) . . . . ?
C31 C26 C27 C28 0.8(6) . . . . ?
C32 P1 C38 C43 3.8(4) . . . . ?
C32 P1 C38 C39 -174.6(3) . . . . ?
C32 P1 C26 C27 127.8(3) . . . . ?
C32 P1 C26 C31 -52.6(3) . . . . ?
C32 C37 C36 C35 -0.3(6) . . . . ?
C37 C32 C33 C34 1.6(6) . . . . ?
C37 C36 C35 C34 1.7(6) . . . . ?
C36 C35 C34 C33 -1.4(6) . . . . ?
C35 C34 C33 C32 -0.3(6) . . . . ?
C33 C32 C37 C36 -1.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mc_shiyan196_0m
_database_code_depnum_ccdc_archive 'CCDC 2328166'
loop_
_audit_author_name
_audit_author_address
'chong ma'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H54 Cl2 N3 P Ru, C H2 Cl2'
_chemical_formula_sum            'C50 H56 Cl4 N3 P Ru'
_chemical_formula_weight         972.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8192(6)
_cell_length_b                   12.7886(7)
_cell_length_c                   17.5557(8)
_cell_angle_alpha                98.8008(17)
_cell_angle_beta                 100.834(3)
_cell_angle_gamma                92.670(2)
_cell_volume                     2350.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      3.63
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0864 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.9062. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.395
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9647
_reflns_number_total             10777
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.041
_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)+(0.0281P)²+3.2133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0768
_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
2.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10), C22(H22), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C13(H13), C15(H15), C16(H16), C17(H17), C19(H19),
 C25(H25), C26(H26), C27(H27), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.14506(2) 0.24330(2) 0.21416(2) 0.00976(5) Uani 1 1 d . . . . .
Cl1 Cl -0.06742(4) 0.18143(4) 0.14483(3) 0.01445(9) Uani 1 1 d . . . . .
Cl2 Cl 0.36468(4) 0.28977(4) 0.26882(3) 0.01447(9) Uani 1 1 d . . . . .
P1 P 0.09802(4) 0.34217(4) 0.33360(3) 0.01248(10) Uani 1 1 d . . . . .
N1 N 0.17335(14) 0.08557(12) 0.24091(9) 0.0117(3) Uani 1 1 d . . . . .
N2 N 0.18283(14) 0.16531(12) 0.11517(9) 0.0122(3) Uani 1 1 d . . . . .
N3 N 0.14451(14) 0.36475(12) 0.14260(9) 0.0125(3) Uani 1 1 d . . . . .
C1 C -0.1435(2) 0.05437(17) 0.35198(13) 0.0224(4) Uani 1 1 d . . . . .
H1A H -0.222540 0.071571 0.320672 0.034 Uiso 1 1 calc R U . . .
H1B H -0.108955 0.115205 0.392834 0.034 Uiso 1 1 calc R U . . .
H1C H -0.159696 -0.007286 0.376651 0.034 Uiso 1 1 calc R U . . .
C2 C -0.04873(18) 0.02889(16) 0.29872(12) 0.0164(4) Uani 1 1 d . . . . .
H2 H -0.042176 0.088862 0.268864 0.020 Uiso 1 1 calc R U . . .
C3 C -0.0982(2) -0.07244(19) 0.23903(13) 0.0250(5) Uani 1 1 d . . . . .
H3A H -0.102119 -0.132895 0.266947 0.038 Uiso 1 1 calc R U . . .
H3B H -0.041208 -0.085579 0.201912 0.038 Uiso 1 1 calc R U . . .
H3C H -0.182788 -0.063313 0.210252 0.038 Uiso 1 1 calc R U . . .
C4 C 0.08217(18) 0.01475(14) 0.34285(11) 0.0137(4) Uani 1 1 d . . . . .
C5 C 0.09905(19) -0.03187(15) 0.41057(11) 0.0167(4) Uani 1 1 d . . . . .
H5 H 0.028126 -0.046828 0.432957 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2173(2) -0.05678(16) 0.44580(11) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.227082 -0.088188 0.492026 0.022 Uiso 1 1 calc R U . . .
C7 C 0.32105(19) -0.03570(16) 0.41335(11) 0.0175(4) Uani 1 1 d . . . . .
H7 H 0.401471 -0.054357 0.437218 0.021 Uiso 1 1 calc R U . . .
C8 C 0.31028(18) 0.01246(15) 0.34621(11) 0.0145(4) Uani 1 1 d . . . . .
C9 C 0.18952(18) 0.03824(14) 0.31224(11) 0.0130(3) Uani 1 1 d . . . . .
C10 C 0.42996(18) 0.03490(16) 0.31515(12) 0.0171(4) Uani 1 1 d . . . . .
H10 H 0.408136 0.076578 0.271345 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4806(2) -0.06937(19) 0.28232(15) 0.0285(5) Uani 1 1 d . . . . .
H11A H 0.498272 -0.113079 0.323764 0.043 Uiso 1 1 calc R U . . .
H11B H 0.558431 -0.053599 0.263929 0.043 Uiso 1 1 calc R U . . .
H11C H 0.417385 -0.107917 0.238350 0.043 Uiso 1 1 calc R U . . .
C12 C 0.53183(19) 0.10089(18) 0.37954(13) 0.0229(4) Uani 1 1 d . . . . .
H12A H 0.496026 0.163866 0.403347 0.034 Uiso 1 1 calc R U . . .
H12B H 0.602460 0.122920 0.356381 0.034 Uiso 1 1 calc R U . . .
H12C H 0.562014 0.057986 0.419976 0.034 Uiso 1 1 calc R U . . .
C13 C 0.19120(18) 0.02061(15) 0.18011(11) 0.0144(4) Uani 1 1 d . . . . .
H13 H 0.203468 -0.051734 0.183531 0.017 Uiso 1 1 calc R U . . .
C14 C 0.19217(18) 0.05982(15) 0.10704(11) 0.0151(4) Uani 1 1 d . . . . .
C15 C 0.1998(2) -0.00002(16) 0.03499(12) 0.0211(4) Uani 1 1 d . . . . .
H15 H 0.205959 -0.074536 0.029889 0.025 Uiso 1 1 calc R U . . .
C16 C 0.1983(2) 0.05186(17) -0.02946(12) 0.0247(5) Uani 1 1 d . . . . .
H16 H 0.204843 0.013087 -0.079032 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1873(2) 0.16052(17) -0.02068(12) 0.0234(4) Uani 1 1 d . . . . .
H17 H 0.186078 0.196911 -0.064074 0.028 Uiso 1 1 calc R U . . .
C18 C 0.17793(19) 0.21549(16) 0.05267(11) 0.0163(4) Uani 1 1 d . . . . .
C19 C 0.16027(19) 0.32735(15) 0.07218(11) 0.0161(4) Uani 1 1 d . . . . .
H19 H 0.160203 0.372719 0.034087 0.019 Uiso 1 1 calc R U . . .
C20 C 0.13717(18) 0.47950(15) 0.15414(11) 0.0142(4) Uani 1 1 d . . . . .
C21 C 0.24807(18) 0.54559(16) 0.16183(11) 0.0167(4) Uani 1 1 d . . . . .
C22 C 0.37879(18) 0.50428(17) 0.16505(12) 0.0186(4) Uani 1 1 d . . . . .
H22 H 0.371515 0.427752 0.170767 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4743(2) 0.5630(2) 0.23624(14) 0.0288(5) Uani 1 1 d . . . . .
H23A H 0.488471 0.637213 0.230062 0.043 Uiso 1 1 calc R U . . .
H23B H 0.554219 0.529243 0.239945 0.043 Uiso 1 1 calc R U . . .
H23C H 0.441277 0.560065 0.284228 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4257(2) 0.5110(2) 0.08853(13) 0.0293(5) Uani 1 1 d . . . . .
H24A H 0.366538 0.468659 0.044179 0.044 Uiso 1 1 calc R U . . .
H24B H 0.509257 0.483477 0.091964 0.044 Uiso 1 1 calc R U . . .
H24C H 0.431242 0.585144 0.080590 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2359(2) 0.65456(17) 0.16621(14) 0.0247(5) Uani 1 1 d . . . . .
H25 H 0.309166 0.701120 0.171632 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1193(2) 0.69631(17) 0.16284(15) 0.0289(5) Uani 1 1 d . . . . .
H26 H 0.113316 0.770644 0.165846 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0116(2) 0.62935(17) 0.15507(14) 0.0240(4) Uani 1 1 d . . . . .
H27 H -0.067849 0.658612 0.152922 0.029 Uiso 1 1 calc R U . . .
C28 C 0.01749(18) 0.52011(16) 0.15036(12) 0.0166(4) Uani 1 1 d . . . . .
C29 C -0.10128(18) 0.44649(16) 0.13768(12) 0.0191(4) Uani 1 1 d . . . . .
H29 H -0.078781 0.384220 0.164252 0.023 Uiso 1 1 calc R U . . .
C30 C -0.1477(2) 0.4045(2) 0.04931(14) 0.0286(5) Uani 1 1 d . . . . .
H30A H -0.164594 0.464378 0.021094 0.043 Uiso 1 1 calc R U . . .
H30B H -0.225287 0.358222 0.041677 0.043 Uiso 1 1 calc R U . . .
H30C H -0.082650 0.364177 0.028954 0.043 Uiso 1 1 calc R U . . .
C31 C -0.2077(2) 0.49750(19) 0.17260(15) 0.0279(5) Uani 1 1 d . . . . .
H31A H -0.175496 0.528707 0.227768 0.042 Uiso 1 1 calc R U . . .
H31B H -0.276450 0.443369 0.169357 0.042 Uiso 1 1 calc R U . . .
H31C H -0.239210 0.553120 0.143057 0.042 Uiso 1 1 calc R U . . .
C32 C 0.14071(18) 0.28426(14) 0.42464(11) 0.0142(4) Uani 1 1 d . . . . .
C33 C 0.0609(2) 0.28337(15) 0.47921(12) 0.0180(4) Uani 1 1 d . . . . .
H33 H -0.021815 0.306266 0.467407 0.022 Uiso 1 1 calc R U . . .
C34 C 0.1028(2) 0.24897(16) 0.55060(12) 0.0214(4) Uani 1 1 d . . . . .
H34 H 0.048163 0.248592 0.587065 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2230(2) 0.21534(17) 0.56911(12) 0.0224(4) Uani 1 1 d . . . . .
H35 H 0.251801 0.194195 0.618579 0.027 Uiso 1 1 calc R U . . .
C36 C 0.3010(2) 0.21289(16) 0.51444(12) 0.0204(4) Uani 1 1 d . . . . .
H36 H 0.383007 0.188532 0.526167 0.024 Uiso 1 1 calc R U . . .
C37 C 0.25976(19) 0.24588(15) 0.44273(11) 0.0170(4) Uani 1 1 d . . . . .
H37 H 0.313292 0.242294 0.405413 0.020 Uiso 1 1 calc R U . . .
C38 C -0.06413(18) 0.37540(15) 0.34073(11) 0.0150(4) Uani 1 1 d . . . . .
C39 C -0.08853(19) 0.46301(16) 0.39294(12) 0.0183(4) Uani 1 1 d . . . . .
H39 H -0.020734 0.511901 0.421402 0.022 Uiso 1 1 calc R U . . .
C40 C -0.2112(2) 0.47909(17) 0.40351(12) 0.0210(4) Uani 1 1 d . . . . .
H40 H -0.226530 0.539217 0.438541 0.025 Uiso 1 1 calc R U . . .
C41 C -0.31133(19) 0.40743(17) 0.36296(12) 0.0200(4) Uani 1 1 d . . . . .
H41 H -0.394890 0.418314 0.370219 0.024 Uiso 1 1 calc R U . . .
C42 C -0.28791(19) 0.31990(17) 0.31182(12) 0.0195(4) Uani 1 1 d . . . . .
H42 H -0.355721 0.270496 0.284135 0.023 Uiso 1 1 calc R U . . .
C43 C -0.16537(18) 0.30417(16) 0.30090(11) 0.0166(4) Uani 1 1 d . . . . .
H43 H -0.150641 0.243945 0.265744 0.020 Uiso 1 1 calc R U . . .
C44 C 0.18914(18) 0.47333(15) 0.36473(11) 0.0143(4) Uani 1 1 d . . . . .
C45 C 0.13777(19) 0.56433(16) 0.34062(12) 0.0178(4) Uani 1 1 d . . . . .
H45 H 0.056498 0.558406 0.307682 0.021 Uiso 1 1 calc R U . . .
C46 C 0.2045(2) 0.66317(16) 0.36439(13) 0.0220(4) Uani 1 1 d . . . . .
H46 H 0.168155 0.724306 0.348088 0.026 Uiso 1 1 calc R U . . .
C47 C 0.3240(2) 0.67297(17) 0.41187(13) 0.0236(4) Uani 1 1 d . . . . .
H47 H 0.368696 0.740839 0.428557 0.028 Uiso 1 1 calc R U . . .
C48 C 0.3783(2) 0.58359(17) 0.43496(12) 0.0217(4) Uani 1 1 d . . . . .
H48 H 0.460537 0.589756 0.466707 0.026 Uiso 1 1 calc R U . . .
C49 C 0.31043(19) 0.48431(16) 0.41097(11) 0.0176(4) Uani 1 1 d . . . . .
H49 H 0.347760 0.423145 0.426487 0.021 Uiso 1 1 calc R U . . .
Cl1S Cl 0.55697(8) 0.08071(6) 0.13499(5) 0.0527(2) Uani 1 1 d . . . . .
Cl2S Cl 0.53204(8) 0.21162(8) 0.01169(5) 0.0617(2) Uani 1 1 d . . . . .
C1S C 0.5776(3) 0.2085(2) 0.11342(16) 0.0418(6) Uani 1 1 d . . . . .
H1SA H 0.667520 0.234849 0.131335 0.050 Uiso 1 1 calc R U . . .
H1SB H 0.526983 0.256477 0.142588 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4241(5) . ?
Ru1 Cl2 2.3993(5) . ?
Ru1 P1 2.4300(5) . ?
Ru1 N1 2.1624(15) . ?
Ru1 N2 1.9891(15) . ?
Ru1 N3 2.1415(15) . ?
P1 C32 1.8528(19) . ?
P1 C38 1.8465(19) . ?
P1 C44 1.8565(19) . ?
N1 C9 1.458(2) . ?
N1 C13 1.299(2) . ?
N2 C14 1.345(2) . ?
N2 C18 1.347(2) . ?
N3 C19 1.301(2) . ?
N3 C20 1.458(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.526(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.541(3) . ?
C2 C4 1.514(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.396(3) . ?
C4 C9 1.407(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(3) . ?
C8 C9 1.407(3) . ?
C8 C10 1.528(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.537(3) . ?
C10 C12 1.536(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.449(3) . ?
C14 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C19 1.449(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(3) . ?
C20 C28 1.411(3) . ?
C21 C22 1.527(3) . ?
C21 C25 1.398(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(3) . ?
C22 C24 1.535(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(3) . ?
C28 C29 1.517(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.541(3) . ?
C29 C31 1.529(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.406(3) . ?
C32 C37 1.398(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(3) . ?
C38 C43 1.394(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(3) . ?
C44 C49 1.396(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.401(3) . ?
C49 H49 0.9500 . ?
Cl1S C1S 1.747(3) . ?
Cl2S C1S 1.768(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 P1 99.644(16) . . ?
Cl2 Ru1 Cl1 172.345(16) . . ?
Cl2 Ru1 P1 87.958(16) . . ?
N1 Ru1 Cl1 89.23(4) . . ?
N1 Ru1 Cl2 87.98(4) . . ?
N1 Ru1 P1 104.40(4) . . ?
N2 Ru1 Cl1 80.22(5) . . ?
N2 Ru1 Cl2 92.20(5) . . ?
N2 Ru1 P1 178.66(5) . . ?
N2 Ru1 N1 76.93(6) . . ?
N2 Ru1 N3 77.56(6) . . ?
N3 Ru1 Cl1 89.20(4) . . ?
N3 Ru1 Cl2 90.22(4) . . ?
N3 Ru1 P1 101.11(4) . . ?
N3 Ru1 N1 154.34(6) . . ?
C32 P1 Ru1 116.86(6) . . ?
C32 P1 C44 100.17(8) . . ?
C38 P1 Ru1 121.57(6) . . ?
C38 P1 C32 99.56(9) . . ?
C38 P1 C44 102.49(9) . . ?
C44 P1 Ru1 113.05(6) . . ?
C9 N1 Ru1 135.03(12) . . ?
C13 N1 Ru1 111.69(12) . . ?
C13 N1 C9 112.93(15) . . ?
C14 N2 Ru1 119.77(12) . . ?
C14 N2 C18 120.28(16) . . ?
C18 N2 Ru1 119.03(13) . . ?
C19 N3 Ru1 111.86(12) . . ?
C19 N3 C20 112.05(15) . . ?
C20 N3 Ru1 136.00(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 108.1 . . ?
C1 C2 C3 109.31(17) . . ?
C3 C2 H2 108.1 . . ?
C4 C2 C1 113.70(17) . . ?
C4 C2 H2 108.1 . . ?
C4 C2 C3 109.36(16) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 121.01(17) . . ?
C5 C4 C9 117.97(17) . . ?
C9 C4 C2 120.70(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.28(18) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.73(18) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.57(18) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 117.55(17) . . ?
C7 C8 C10 118.21(17) . . ?
C9 C8 C10 124.23(17) . . ?
C4 C9 N1 118.68(16) . . ?
C8 C9 N1 119.38(16) . . ?
C8 C9 C4 121.86(17) . . ?
C8 C10 H10 108.3 . . ?
C8 C10 C11 110.56(17) . . ?
C8 C10 C12 111.13(16) . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C12 C10 C11 110.28(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 120.4 . . ?
N1 C13 C14 119.19(17) . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C13 111.79(16) . . ?
N2 C14 C15 121.47(17) . . ?
C15 C14 C13 126.74(18) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.55(19) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.54(18) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.07(19) . . ?
C18 C17 H17 120.5 . . ?
N2 C18 C17 121.04(18) . . ?
N2 C18 C19 112.02(16) . . ?
C17 C18 C19 126.93(18) . . ?
N3 C19 C18 119.06(17) . . ?
N3 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 N3 118.93(16) . . ?
C21 C20 C28 122.10(17) . . ?
C28 C20 N3 118.73(17) . . ?
C20 C21 C22 123.51(17) . . ?
C25 C21 C20 117.37(18) . . ?
C25 C21 C22 119.12(18) . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C23 111.64(17) . . ?
C21 C22 C24 111.14(17) . . ?
C23 C22 H22 107.7 . . ?
C23 C22 C24 110.72(18) . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 119.2 . . ?
C26 C25 C21 121.5(2) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.34(19) . . ?
C28 C27 H27 119.3 . . ?
C20 C28 C29 120.96(17) . . ?
C27 C28 C20 117.77(18) . . ?
C27 C28 C29 121.20(18) . . ?
C28 C29 H29 107.6 . . ?
C28 C29 C30 110.11(17) . . ?
C28 C29 C31 113.55(18) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 H29 107.6 . . ?
C31 C29 C30 110.10(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P1 122.48(15) . . ?
C37 C32 P1 119.17(14) . . ?
C37 C32 C33 118.23(18) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.16(19) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.94(19) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.22(19) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.34(19) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.03(18) . . ?
C36 C37 H37 119.5 . . ?
C39 C38 P1 122.13(15) . . ?
C43 C38 P1 119.12(14) . . ?
C43 C38 C39 118.21(17) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.72(19) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.31(18) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.37(18) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.32(19) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C42 121.05(18) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 P1 120.21(15) . . ?
C49 C44 P1 121.62(15) . . ?
C49 C44 C45 118.15(18) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.71(19) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.33(19) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.3(2) . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C48 121.40(19) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
Cl1S C1S Cl2S 112.01(16) . . ?
Cl1S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 . . ?
Cl2S C1S H1SA 109.2 . . ?
Cl2S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C32 C33 -137.83(14) . . . . ?
Ru1 P1 C32 C37 46.32(17) . . . . ?
Ru1 P1 C38 C39 -154.50(14) . . . . ?
Ru1 P1 C38 C43 34.08(18) . . . . ?
Ru1 P1 C44 C45 93.03(15) . . . . ?
Ru1 P1 C44 C49 -85.68(16) . . . . ?
Ru1 N1 C9 C4 78.5(2) . . . . ?
Ru1 N1 C9 C8 -104.68(19) . . . . ?
Ru1 N1 C13 C14 1.0(2) . . . . ?
Ru1 N2 C14 C13 -8.8(2) . . . . ?
Ru1 N2 C14 C15 170.37(15) . . . . ?
Ru1 N2 C18 C17 -171.52(16) . . . . ?
Ru1 N2 C18 C19 7.5(2) . . . . ?
Ru1 N3 C19 C18 -1.3(2) . . . . ?
Ru1 N3 C20 C21 103.1(2) . . . . ?
Ru1 N3 C20 C28 -82.4(2) . . . . ?
P1 C32 C33 C34 -173.29(15) . . . . ?
P1 C32 C37 C36 172.69(15) . . . . ?
P1 C38 C39 C40 -172.58(16) . . . . ?
P1 C38 C43 C42 172.46(15) . . . . ?
P1 C44 C45 C46 179.18(15) . . . . ?
P1 C44 C49 C48 -179.34(15) . . . . ?
N1 C13 C14 N2 4.7(3) . . . . ?
N1 C13 C14 C15 -174.5(2) . . . . ?
N2 C14 C15 C16 0.3(3) . . . . ?
N2 C18 C19 N3 -3.7(3) . . . . ?
N3 C20 C21 C22 -4.9(3) . . . . ?
N3 C20 C21 C25 174.78(18) . . . . ?
N3 C20 C28 C27 -174.82(18) . . . . ?
N3 C20 C28 C29 2.3(3) . . . . ?
C1 C2 C4 C5 35.4(3) . . . . ?
C1 C2 C4 C9 -151.20(18) . . . . ?
C2 C4 C5 C6 172.09(18) . . . . ?
C2 C4 C9 N1 5.5(3) . . . . ?
C2 C4 C9 C8 -171.21(17) . . . . ?
C3 C2 C4 C5 -87.1(2) . . . . ?
C3 C2 C4 C9 86.3(2) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C4 C9 N1 179.14(16) . . . . ?
C5 C4 C9 C8 2.4(3) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C10 178.82(18) . . . . ?
C7 C8 C9 N1 -178.17(17) . . . . ?
C7 C8 C9 C4 -1.5(3) . . . . ?
C7 C8 C10 C11 68.1(2) . . . . ?
C7 C8 C10 C12 -54.7(2) . . . . ?
C9 N1 C13 C14 -173.22(16) . . . . ?
C9 C4 C5 C6 -1.5(3) . . . . ?
C9 C8 C10 C11 -112.7(2) . . . . ?
C9 C8 C10 C12 124.5(2) . . . . ?
C10 C8 C9 N1 2.6(3) . . . . ?
C10 C8 C9 C4 179.33(18) . . . . ?
C13 N1 C9 C4 -109.04(19) . . . . ?
C13 N1 C9 C8 67.8(2) . . . . ?
C13 C14 C15 C16 179.4(2) . . . . ?
C14 N2 C18 C17 -2.5(3) . . . . ?
C14 N2 C18 C19 176.49(17) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 N2 1.8(3) . . . . ?
C16 C17 C18 C19 -177.1(2) . . . . ?
C17 C18 C19 N3 175.2(2) . . . . ?
C18 N2 C14 C13 -177.77(17) . . . . ?
C18 N2 C14 C15 1.4(3) . . . . ?
C19 N3 C20 C21 -73.2(2) . . . . ?
C19 N3 C20 C28 101.4(2) . . . . ?
C20 N3 C19 C18 175.91(17) . . . . ?
C20 C21 C22 C23 -128.3(2) . . . . ?
C20 C21 C22 C24 107.6(2) . . . . ?
C20 C21 C25 C26 -0.3(3) . . . . ?
C20 C28 C29 C30 -83.5(2) . . . . ?
C20 C28 C29 C31 152.48(19) . . . . ?
C21 C20 C28 C27 -0.5(3) . . . . ?
C21 C20 C28 C29 176.69(18) . . . . ?
C21 C25 C26 C27 0.1(4) . . . . ?
C22 C21 C25 C26 179.4(2) . . . . ?
C25 C21 C22 C23 52.1(3) . . . . ?
C25 C21 C22 C24 -72.1(3) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C20 0.3(3) . . . . ?
C26 C27 C28 C29 -176.8(2) . . . . ?
C27 C28 C29 C30 93.5(2) . . . . ?
C27 C28 C29 C31 -30.4(3) . . . . ?
C28 C20 C21 C22 -179.19(18) . . . . ?
C28 C20 C21 C25 0.4(3) . . . . ?
C32 P1 C38 C39 75.61(18) . . . . ?
C32 P1 C38 C43 -95.81(16) . . . . ?
C32 P1 C44 C45 -141.85(16) . . . . ?
C32 P1 C44 C49 39.44(17) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C32 C37 C36 -3.3(3) . . . . ?
C33 C34 C35 C36 -2.0(3) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C35 C36 C37 C32 1.4(3) . . . . ?
C37 C32 C33 C34 2.6(3) . . . . ?
C38 P1 C32 C33 -4.96(18) . . . . ?
C38 P1 C32 C37 179.19(15) . . . . ?
C38 P1 C44 C45 -39.58(17) . . . . ?
C38 P1 C44 C49 141.71(16) . . . . ?
C38 C39 C40 C41 0.8(3) . . . . ?
C39 C38 C43 C42 0.7(3) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C42 C43 C38 0.0(3) . . . . ?
C43 C38 C39 C40 -1.1(3) . . . . ?
C44 P1 C32 C33 99.70(17) . . . . ?
C44 P1 C32 C37 -76.15(16) . . . . ?
C44 P1 C38 C39 -27.13(18) . . . . ?
C44 P1 C38 C43 161.44(15) . . . . ?
C44 C45 C46 C47 0.7(3) . . . . ?
C45 C44 C49 C48 1.9(3) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C46 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C44 -0.4(3) . . . . ?
C49 C44 C45 C46 -2.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
