# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_20210504_0m
_database_code_depnum_ccdc_archive 'CCDC 2190951'
loop_
_audit_author_name
_audit_author_address
'Lei Qin'
;Southern University of Science and Technology (SUSTech)
China
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-18
_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         'C40 H38 Cl2 N2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C41 H40 Cl4 N2 P2 Ru'
_chemical_formula_weight         865.56
_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      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                   10.7044(4)
_cell_length_b                   15.6123(6)
_cell_length_c                   23.0008(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.634(2)
_cell_angle_gamma                90
_cell_volume                     3825.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.514
_cell_measurement_theta_min      2.757
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9240.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37085
_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         27.529
_diffrn_reflns_theta_min         2.186
_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           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8354
_reflns_number_total             8795
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.025
_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)+(0.0199P)²+3.3628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C1S(H1SA,H1SB)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C24(H24), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40)
;
_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 0.24549(2) 0.10408(2) 0.43950(2) 0.00745(4) Uani 1 1 d . . . . .
Cl1 Cl 0.42413(3) 0.03455(2) 0.40473(2) 0.01110(7) Uani 1 1 d . . . . .
Cl2 Cl 0.05957(3) 0.13925(2) 0.48837(2) 0.01261(7) Uani 1 1 d . . . . .
P1 P 0.35537(3) 0.23018(2) 0.44977(2) 0.00882(7) Uani 1 1 d . . . . .
P2 P 0.14244(3) 0.12531(2) 0.34843(2) 0.00914(7) Uani 1 1 d . . . . .
N1 N 0.32913(11) 0.06294(7) 0.52377(5) 0.0101(2) Uani 1 1 d . . . . .
H1 H 0.416018 0.043527 0.517890 0.012 Uiso 1 1 calc R U . . .
N2 N 0.16269(11) -0.02190(7) 0.44247(5) 0.0105(2) Uani 1 1 d . . . . .
H2 H 0.079333 -0.013085 0.457740 0.013 Uiso 1 1 calc R U . . .
C1 C 0.44987(13) 0.25799(9) 0.39023(6) 0.0114(3) Uani 1 1 d . . . . .
C2 C 0.56498(14) 0.21735(9) 0.38551(7) 0.0146(3) Uani 1 1 d . . . . .
H2A H 0.597597 0.178740 0.415122 0.018 Uiso 1 1 calc R U . . .
C3 C 0.63182(15) 0.23306(11) 0.33788(8) 0.0208(3) Uani 1 1 d . . . . .
H3 H 0.710132 0.205442 0.335214 0.025 Uiso 1 1 calc R U . . .
C4 C 0.58474(17) 0.28906(11) 0.29401(8) 0.0233(3) Uani 1 1 d . . . . .
H4 H 0.630677 0.299552 0.261435 0.028 Uiso 1 1 calc R U . . .
C5 C 0.47039(17) 0.32954(10) 0.29801(7) 0.0211(3) Uani 1 1 d . . . . .
H5 H 0.437879 0.367615 0.268037 0.025 Uiso 1 1 calc R U . . .
C6 C 0.40335(14) 0.31444(9) 0.34584(7) 0.0146(3) Uani 1 1 d . . . . .
H6 H 0.325425 0.342600 0.348449 0.018 Uiso 1 1 calc R U . . .
C7 C 0.28809(14) 0.33618(9) 0.46500(6) 0.0127(3) Uani 1 1 d . . . . .
C8 C 0.35975(15) 0.41096(10) 0.46088(7) 0.0155(3) Uani 1 1 d . . . . .
H8 H 0.439396 0.407659 0.446070 0.019 Uiso 1 1 calc R U . . .
C9 C 0.31549(16) 0.48963(10) 0.47820(7) 0.0193(3) Uani 1 1 d . . . . .
H9 H 0.364235 0.539876 0.474663 0.023 Uiso 1 1 calc R U . . .
C10 C 0.19989(17) 0.49486(11) 0.50070(8) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.169634 0.548601 0.512707 0.030 Uiso 1 1 calc R U . . .
C11 C 0.12897(17) 0.42155(12) 0.50557(9) 0.0288(4) Uani 1 1 d . . . . .
H11 H 0.050475 0.424994 0.521448 0.035 Uiso 1 1 calc R U . . .
C12 C 0.17229(15) 0.34225(10) 0.48722(8) 0.0209(3) Uani 1 1 d . . . . .
H12 H 0.122267 0.292433 0.489981 0.025 Uiso 1 1 calc R U . . .
C13 C 0.47519(13) 0.22943(9) 0.51414(6) 0.0112(3) Uani 1 1 d . . . . .
C14 C 0.58446(14) 0.27960(9) 0.51453(7) 0.0144(3) Uani 1 1 d . . . . .
H14 H 0.600630 0.309242 0.479981 0.017 Uiso 1 1 calc R U . . .
C15 C 0.66943(14) 0.28705(9) 0.56400(7) 0.0166(3) Uani 1 1 d . . . . .
H15 H 0.742718 0.321129 0.562992 0.020 Uiso 1 1 calc R U . . .
C16 C 0.64665(15) 0.24443(10) 0.61490(7) 0.0167(3) Uani 1 1 d . . . . .
H16 H 0.703280 0.250012 0.649163 0.020 Uiso 1 1 calc R U . . .
C17 C 0.54068(14) 0.19376(10) 0.61521(7) 0.0149(3) Uani 1 1 d . . . . .
H17 H 0.526157 0.163913 0.649904 0.018 Uiso 1 1 calc R U . . .
C18 C 0.45395(13) 0.18528(9) 0.56556(6) 0.0120(3) Uani 1 1 d . . . . .
C19 C 0.34292(14) 0.12752(10) 0.57114(6) 0.0131(3) Uani 1 1 d . . . . .
H19A H 0.353652 0.097961 0.609383 0.016 Uiso 1 1 calc R U . . .
H19B H 0.265597 0.162545 0.569820 0.016 Uiso 1 1 calc R U . . .
C20 C 0.26064(13) -0.01463(9) 0.54134(6) 0.0121(3) Uani 1 1 d . . . . .
H20A H 0.179484 0.002010 0.555300 0.015 Uiso 1 1 calc R U . . .
H20B H 0.311040 -0.045120 0.573299 0.015 Uiso 1 1 calc R U . . .
C21 C 0.23863(13) -0.07203(9) 0.48818(7) 0.0125(3) Uani 1 1 d . . . . .
H21A H 0.319671 -0.089017 0.474251 0.015 Uiso 1 1 calc R U . . .
H21B H 0.193039 -0.124475 0.497908 0.015 Uiso 1 1 calc R U . . .
C22 C 0.13589(13) -0.06904(9) 0.38669(7) 0.0134(3) Uani 1 1 d . . . . .
H22A H 0.124463 -0.130698 0.394718 0.016 Uiso 1 1 calc R U . . .
H22B H 0.207441 -0.062981 0.362802 0.016 Uiso 1 1 calc R U . . .
C23 C 0.01789(13) -0.03342(9) 0.35360(6) 0.0121(3) Uani 1 1 d . . . . .
C24 C -0.08256(14) -0.08931(10) 0.33980(7) 0.0145(3) Uani 1 1 d . . . . .
H24 H -0.074566 -0.147712 0.351159 0.017 Uiso 1 1 calc R U . . .
C25 C -0.19444(14) -0.06099(10) 0.30964(7) 0.0161(3) Uani 1 1 d . . . . .
H25 H -0.261215 -0.100095 0.299878 0.019 Uiso 1 1 calc R U . . .
C26 C -0.20756(14) 0.02456(10) 0.29400(7) 0.0164(3) Uani 1 1 d . . . . .
H26 H -0.284039 0.044636 0.274209 0.020 Uiso 1 1 calc R U . . .
C27 C -0.10808(14) 0.08089(10) 0.30746(7) 0.0147(3) Uani 1 1 d . . . . .
H27 H -0.117512 0.139352 0.296444 0.018 Uiso 1 1 calc R U . . .
C28 C 0.00543(13) 0.05337(9) 0.33684(6) 0.0119(3) Uani 1 1 d . . . . .
C29 C 0.21659(14) 0.09976(9) 0.28110(7) 0.0121(3) Uani 1 1 d . . . . .
C30 C 0.14836(14) 0.06129(10) 0.23286(7) 0.0151(3) Uani 1 1 d . . . . .
H30 H 0.063248 0.045644 0.235239 0.018 Uiso 1 1 calc R U . . .
C31 C 0.20358(15) 0.04566(10) 0.18145(7) 0.0180(3) Uani 1 1 d . . . . .
H31 H 0.156269 0.019166 0.149247 0.022 Uiso 1 1 calc R U . . .
C32 C 0.32754(16) 0.06877(10) 0.17727(7) 0.0180(3) Uani 1 1 d . . . . .
H32 H 0.365105 0.058698 0.142158 0.022 Uiso 1 1 calc R U . . .
C33 C 0.39644(15) 0.10677(10) 0.22482(7) 0.0169(3) Uani 1 1 d . . . . .
H33 H 0.481193 0.122946 0.222014 0.020 Uiso 1 1 calc R U . . .
C34 C 0.34201(14) 0.12134(9) 0.27665(7) 0.0137(3) Uani 1 1 d . . . . .
H34 H 0.390598 0.146106 0.309152 0.016 Uiso 1 1 calc R U . . .
C35 C 0.07293(13) 0.23106(9) 0.33069(7) 0.0126(3) Uani 1 1 d . . . . .
C36 C 0.10715(15) 0.28166(10) 0.28478(7) 0.0169(3) Uani 1 1 d . . . . .
H36 H 0.165212 0.260183 0.259675 0.020 Uiso 1 1 calc R U . . .
C37 C 0.05673(16) 0.36361(10) 0.27544(7) 0.0202(3) Uani 1 1 d . . . . .
H37 H 0.082930 0.398333 0.244964 0.024 Uiso 1 1 calc R U . . .
C38 C -0.03155(16) 0.39448(10) 0.31056(8) 0.0210(3) Uani 1 1 d . . . . .
H38 H -0.067085 0.449743 0.303665 0.025 Uiso 1 1 calc R U . . .
C39 C -0.06758(15) 0.34432(10) 0.35572(8) 0.0207(3) Uani 1 1 d . . . . .
H39 H -0.128661 0.365126 0.379498 0.025 Uiso 1 1 calc R U . . .
C40 C -0.01491(14) 0.26360(10) 0.36651(7) 0.0171(3) Uani 1 1 d . . . . .
H40 H -0.038517 0.230378 0.398262 0.021 Uiso 1 1 calc R U . . .
Cl1S Cl 0.75320(6) 0.67411(4) 0.33856(3) 0.04509(14) Uani 1 1 d . . . . .
Cl2S Cl 0.64408(4) 0.50510(3) 0.35667(2) 0.02618(9) Uani 1 1 d . . . . .
C1S C 0.63950(18) 0.61564(12) 0.37278(9) 0.0273(4) Uani 1 1 d . . . . .
H1SA H 0.654102 0.623745 0.415595 0.033 Uiso 1 1 calc R U . . .
H1SB H 0.555016 0.638292 0.359689 0.033 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 2.4032(3) . ?
Ru1 Cl2 2.4422(3) . ?
Ru1 P1 2.2936(4) . ?
Ru1 P2 2.2937(4) . ?
Ru1 N1 2.1517(12) . ?
Ru1 N2 2.1610(12) . ?
P1 C1 1.8329(15) . ?
P1 C7 1.8520(15) . ?
P1 C13 1.8612(15) . ?
P2 C28 1.8458(15) . ?
P2 C29 1.8518(16) . ?
P2 C35 1.8401(15) . ?
N1 H1 1.0000 . ?
N1 C19 1.4811(18) . ?
N1 C20 1.4918(18) . ?
N2 H2 1.0000 . ?
N2 C21 1.4870(18) . ?
N2 C22 1.4824(19) . ?
C1 C2 1.400(2) . ?
C1 C6 1.403(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(2) . ?
C7 C12 1.390(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(2) . ?
C13 C18 1.407(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(2) . ?
C18 C19 1.507(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.516(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.515(2) . ?
C23 C24 1.397(2) . ?
C23 C28 1.411(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(2) . ?
C29 C30 1.402(2) . ?
C29 C34 1.398(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(2) . ?
C35 C40 1.405(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(2) . ?
C40 H40 0.9500 . ?
Cl1S C1S 1.767(2) . ?
Cl2S C1S 1.7667(18) . ?
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 Cl2 164.959(12) . . ?
P1 Ru1 Cl1 90.295(13) . . ?
P1 Ru1 Cl2 101.097(13) . . ?
P1 Ru1 P2 99.544(13) . . ?
P2 Ru1 Cl1 95.069(13) . . ?
P2 Ru1 Cl2 92.706(13) . . ?
N1 Ru1 Cl1 83.72(3) . . ?
N1 Ru1 Cl2 86.47(3) . . ?
N1 Ru1 P1 89.98(3) . . ?
N1 Ru1 P2 170.42(3) . . ?
N1 Ru1 N2 80.54(5) . . ?
N2 Ru1 Cl1 86.66(3) . . ?
N2 Ru1 Cl2 80.49(3) . . ?
N2 Ru1 P1 170.30(3) . . ?
N2 Ru1 P2 89.91(3) . . ?
C1 P1 Ru1 116.20(5) . . ?
C1 P1 C7 100.54(7) . . ?
C1 P1 C13 102.01(7) . . ?
C7 P1 Ru1 125.55(5) . . ?
C7 P1 C13 96.06(6) . . ?
C13 P1 Ru1 112.52(5) . . ?
C28 P2 Ru1 110.36(5) . . ?
C28 P2 C29 98.50(7) . . ?
C29 P2 Ru1 121.70(5) . . ?
C35 P2 Ru1 118.68(5) . . ?
C35 P2 C28 102.46(7) . . ?
C35 P2 C29 101.83(7) . . ?
Ru1 N1 H1 106.2 . . ?
C19 N1 Ru1 117.52(9) . . ?
C19 N1 H1 106.2 . . ?
C19 N1 C20 111.68(11) . . ?
C20 N1 Ru1 108.31(8) . . ?
C20 N1 H1 106.2 . . ?
Ru1 N2 H2 105.6 . . ?
C21 N2 Ru1 107.69(8) . . ?
C21 N2 H2 105.6 . . ?
C22 N2 Ru1 118.01(9) . . ?
C22 N2 H2 105.6 . . ?
C22 N2 C21 113.36(11) . . ?
C2 C1 P1 120.34(11) . . ?
C2 C1 C6 118.73(14) . . ?
C6 C1 P1 120.68(11) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 C1 120.47(14) . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.35(15) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.79(15) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.11(15) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.55(14) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 120.31(11) . . ?
C12 C7 P1 120.53(12) . . ?
C12 C7 C8 118.73(14) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.76(15) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.01(15) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.80(15) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.38(17) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.30(16) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 120.60(11) . . ?
C18 C13 P1 121.09(11) . . ?
C18 C13 C14 118.06(13) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.91(14) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.66(14) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.36(14) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.75(14) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C19 123.96(13) . . ?
C17 C18 C13 119.25(13) . . ?
C17 C18 C19 116.79(13) . . ?
N1 C19 C18 111.54(12) . . ?
N1 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N1 C20 H20A 110.2 . . ?
N1 C20 H20B 110.2 . . ?
N1 C20 C21 107.64(11) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
N2 C21 C20 106.86(11) . . ?
N2 C21 H21A 110.3 . . ?
N2 C21 H21B 110.3 . . ?
C20 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
N2 C22 H22A 109.8 . . ?
N2 C22 H22B 109.8 . . ?
N2 C22 C23 109.48(11) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C24 C23 C22 118.04(13) . . ?
C24 C23 C28 119.18(14) . . ?
C28 C23 C22 122.77(13) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.26(14) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.61(14) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.66(14) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.51(14) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 P2 119.49(11) . . ?
C27 C28 P2 121.54(11) . . ?
C27 C28 C23 118.76(13) . . ?
C30 C29 P2 121.42(12) . . ?
C34 C29 P2 120.19(11) . . ?
C34 C29 C30 118.35(14) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.98(14) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.07(15) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.57(15) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.50(15) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.51(14) . . ?
C33 C34 H34 119.7 . . ?
C36 C35 P2 123.02(12) . . ?
C36 C35 C40 118.65(14) . . ?
C40 C35 P2 118.28(11) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.55(15) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.21(15) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.70(14) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.49(16) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.35(15) . . ?
C39 C40 H40 119.8 . . ?
Cl1S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 . . ?
Cl2S C1S Cl1S 112.13(10) . . ?
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 C1 C2 -77.05(12) . . . . ?
Ru1 P1 C1 C6 97.24(12) . . . . ?
Ru1 P1 C7 C8 -169.47(10) . . . . ?
Ru1 P1 C7 C12 18.14(15) . . . . ?
Ru1 P1 C13 C14 151.86(10) . . . . ?
Ru1 P1 C13 C18 -34.07(13) . . . . ?
Ru1 P2 C28 C23 -44.35(13) . . . . ?
Ru1 P2 C28 C27 140.97(11) . . . . ?
Ru1 P2 C29 C30 139.64(11) . . . . ?
Ru1 P2 C29 C34 -42.53(13) . . . . ?
Ru1 P2 C35 C36 120.44(12) . . . . ?
Ru1 P2 C35 C40 -56.97(13) . . . . ?
Ru1 N1 C19 C18 -78.60(13) . . . . ?
Ru1 N1 C20 C21 42.84(12) . . . . ?
Ru1 N2 C21 C20 46.07(12) . . . . ?
Ru1 N2 C22 C23 -77.35(13) . . . . ?
P1 C1 C2 C3 174.68(12) . . . . ?
P1 C1 C6 C5 -174.26(12) . . . . ?
P1 C7 C8 C9 -173.04(12) . . . . ?
P1 C7 C12 C11 171.93(14) . . . . ?
P1 C13 C14 C15 173.47(12) . . . . ?
P1 C13 C18 C17 -173.28(11) . . . . ?
P1 C13 C18 C19 7.4(2) . . . . ?
P2 C29 C30 C31 177.22(12) . . . . ?
P2 C29 C34 C33 -176.28(11) . . . . ?
P2 C35 C36 C37 -176.18(12) . . . . ?
P2 C35 C40 C39 178.32(12) . . . . ?
N1 C20 C21 N2 -59.88(14) . . . . ?
N2 C22 C23 C24 -121.06(14) . . . . ?
N2 C22 C23 C28 58.36(18) . . . . ?
C1 P1 C7 C8 -36.24(13) . . . . ?
C1 P1 C7 C12 151.37(13) . . . . ?
C1 P1 C13 C14 26.64(13) . . . . ?
C1 P1 C13 C18 -159.30(12) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C7 P1 C1 C2 144.30(12) . . . . ?
C7 P1 C1 C6 -41.42(13) . . . . ?
C7 P1 C13 C14 -75.53(13) . . . . ?
C7 P1 C13 C18 98.54(12) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C7 1.3(3) . . . . ?
C12 C7 C8 C9 -0.5(2) . . . . ?
C13 P1 C1 C2 45.71(13) . . . . ?
C13 P1 C1 C6 -140.01(12) . . . . ?
C13 P1 C7 C8 67.22(13) . . . . ?
C13 P1 C7 C12 -105.18(13) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C13 C18 C19 N1 51.78(18) . . . . ?
C14 C13 C18 C17 0.9(2) . . . . ?
C14 C13 C18 C19 -178.42(13) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 C16 C17 C18 -1.1(2) . . . . ?
C16 C17 C18 C13 0.0(2) . . . . ?
C16 C17 C18 C19 179.37(14) . . . . ?
C17 C18 C19 N1 -127.59(14) . . . . ?
C18 C13 C14 C15 -0.8(2) . . . . ?
C19 N1 C20 C21 173.78(11) . . . . ?
C20 N1 C19 C18 155.35(12) . . . . ?
C21 N2 C22 C23 155.44(12) . . . . ?
C22 N2 C21 C20 178.50(11) . . . . ?
C22 C23 C24 C25 179.69(14) . . . . ?
C22 C23 C28 P2 6.5(2) . . . . ?
C22 C23 C28 C27 -178.66(14) . . . . ?
C23 C24 C25 C26 -1.3(2) . . . . ?
C24 C23 C28 P2 -174.08(11) . . . . ?
C24 C23 C28 C27 0.8(2) . . . . ?
C24 C25 C26 C27 1.4(2) . . . . ?
C25 C26 C27 C28 -0.3(2) . . . . ?
C26 C27 C28 P2 174.00(12) . . . . ?
C26 C27 C28 C23 -0.7(2) . . . . ?
C28 P2 C29 C30 19.25(13) . . . . ?
C28 P2 C29 C34 -162.92(12) . . . . ?
C28 P2 C35 C36 -117.76(13) . . . . ?
C28 P2 C35 C40 64.84(13) . . . . ?
C28 C23 C24 C25 0.3(2) . . . . ?
C29 P2 C28 C23 84.13(12) . . . . ?
C29 P2 C28 C27 -90.55(13) . . . . ?
C29 P2 C35 C36 -16.16(14) . . . . ?
C29 P2 C35 C40 166.44(12) . . . . ?
C29 C30 C31 C32 -0.5(2) . . . . ?
C30 C29 C34 C33 1.6(2) . . . . ?
C30 C31 C32 C33 0.6(2) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C32 C33 C34 C29 -1.5(2) . . . . ?
C34 C29 C30 C31 -0.7(2) . . . . ?
C35 P2 C28 C23 -171.67(12) . . . . ?
C35 P2 C28 C27 13.65(14) . . . . ?
C35 P2 C29 C30 -85.47(13) . . . . ?
C35 P2 C29 C34 92.36(12) . . . . ?
C35 C36 C37 C38 -2.3(2) . . . . ?
C36 C35 C40 C39 0.8(2) . . . . ?
C36 C37 C38 C39 1.3(2) . . . . ?
C37 C38 C39 C40 0.7(2) . . . . ?
C38 C39 C40 C35 -1.8(2) . . . . ?
C40 C35 C36 C37 1.2(2) . . . . ?

_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_huan_0m
_database_code_depnum_ccdc_archive 'CCDC 2190954'
loop_
_audit_author_name
_audit_author_address
'Lei Qin'
;Southern University of Science and Technology (SUSTech)
China
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-14
_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         'C44 H40 Cl2 N2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C45 H42 Cl4 N2 P2 Ru'
_chemical_formula_weight         915.61
_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                   10.7329(4)
_cell_length_b                   12.9445(5)
_cell_length_c                   14.7579(5)
_cell_angle_alpha                93.7350(10)
_cell_angle_beta                 98.0700(10)
_cell_angle_gamma                91.9380(10)
_cell_volume                     2023.81(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    101.84
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0724 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8843.
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    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24428
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.431
_diffrn_ambient_temperature      101.84
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6381
_reflns_number_total             7121
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.116
_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     514
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.064
_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)+(0.0488P)²+9.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1S-Cl2S = Cl2S-C2S
 1.75 with sigma of 0.053
 C2S-Cl4S
 1.75 with sigma of 0.05
 C1S-Cl1S
 1.75 with sigma of 0.05
 Cl2S-C1S
 1.6 with sigma of 0.05
3. Rigid bond restraints
 Cl2S, C1S, C2S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1S, Cl2S, C1S, Cl3S, Cl4S, C2S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C1S) \\sim Ueq, Uanis(Cl2S) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl2S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(Cl4S) \\sim Ueq, Uanis(Cl3S)
\\sim Ueq, Uanis(Cl1S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: Cl1S(0.5) Cl2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) Cl3S(0.5)
 Cl4S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C26(H26)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C1S(H1SA,
 H1SB), C2S(H2SA,H2SB)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
;
_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 0.83127(3) 0.66522(2) 0.71515(2) 0.00847(11) Uani 1 1 d . . . . .
Cl1 Cl 0.94934(8) 0.72825(7) 0.60186(6) 0.0121(2) Uani 1 1 d . . . . .
Cl2 Cl 0.73780(9) 0.56968(7) 0.82898(6) 0.0138(2) Uani 1 1 d . . . . .
P1 P 0.65953(9) 0.74124(7) 0.63768(6) 0.0097(2) Uani 1 1 d . . . . .
P2 P 0.89497(9) 0.79755(7) 0.82396(6) 0.0098(2) Uani 1 1 d . . . . .
N1 N 0.8009(3) 0.5306(2) 0.6268(2) 0.0115(7) Uani 1 1 d . . . . .
N2 N 0.9901(3) 0.5845(2) 0.7660(2) 0.0122(7) Uani 1 1 d . . . . .
C1 C 0.5028(4) 0.7447(3) 0.6758(3) 0.0131(8) Uani 1 1 d . . . . .
C2 C 0.4741(4) 0.6771(3) 0.7408(3) 0.0136(8) Uani 1 1 d . . . . .
H2 H 0.537291 0.634609 0.768104 0.016 Uiso 1 1 calc R U . . .
C3 C 0.3539(4) 0.6715(3) 0.7660(3) 0.0162(8) Uani 1 1 d . . . . .
H3 H 0.336221 0.626122 0.811042 0.019 Uiso 1 1 calc R U . . .
C4 C 0.2601(4) 0.7314(3) 0.7258(3) 0.0198(9) Uani 1 1 d . . . . .
H4 H 0.177661 0.726062 0.741962 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2876(4) 0.7997(3) 0.6615(3) 0.0226(9) Uani 1 1 d . . . . .
H5 H 0.223681 0.841311 0.633937 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4078(4) 0.8072(3) 0.6376(3) 0.0195(9) Uani 1 1 d . . . . .
H6 H 0.425964 0.855233 0.594718 0.023 Uiso 1 1 calc R U . . .
C7 C 0.6848(4) 0.8758(3) 0.6094(3) 0.0119(8) Uani 1 1 d . . . . .
C8 C 0.6501(4) 0.9580(3) 0.6652(3) 0.0159(8) Uani 1 1 d . . . . .
H8 H 0.606972 0.944321 0.715348 0.019 Uiso 1 1 calc R U . . .
C9 C 0.6784(4) 1.0599(3) 0.6477(3) 0.0225(9) Uani 1 1 d . . . . .
H9 H 0.656277 1.115249 0.686995 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7383(4) 1.0811(3) 0.5736(3) 0.0242(10) Uani 1 1 d . . . . .
H10 H 0.756195 1.150761 0.561385 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7722(4) 1.0002(3) 0.5172(3) 0.0221(9) Uani 1 1 d . . . . .
H11 H 0.813785 1.014563 0.466429 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7456(4) 0.8977(3) 0.5346(3) 0.0163(8) Uani 1 1 d . . . . .
H13 H 0.768902 0.842666 0.495459 0.020 Uiso 1 1 calc R U . . .
C14 C 0.6109(4) 0.6783(3) 0.5217(3) 0.0129(8) Uani 1 1 d . . . . .
C15 C 0.5304(4) 0.7287(3) 0.4574(3) 0.0202(9) Uani 1 1 d . . . . .
H15 H 0.507467 0.797098 0.472976 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4832(4) 0.6820(4) 0.3718(3) 0.0254(10) Uani 1 1 d . . . . .
H16 H 0.429374 0.718618 0.329639 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5143(4) 0.5818(3) 0.3476(3) 0.0230(10) Uani 1 1 d . . . . .
H17 H 0.480481 0.548515 0.289679 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5951(4) 0.5317(3) 0.4092(3) 0.0184(9) Uani 1 1 d . . . . .
H18 H 0.618011 0.463624 0.392366 0.022 Uiso 1 1 calc R U . . .
C19 C 0.6450(4) 0.5776(3) 0.4962(3) 0.0127(8) Uani 1 1 d . . . . .
C20 C 0.7310(4) 0.5113(3) 0.5493(3) 0.0135(8) Uani 1 1 d . . . . .
H20 H 0.735879 0.443341 0.521958 0.016 Uiso 1 1 calc R U . . .
C21 C 0.8856(4) 0.4480(3) 0.6602(3) 0.0127(8) Uani 1 1 d . . . . .
H21 H 0.852027 0.419181 0.713698 0.015 Uiso 1 1 calc R U . . .
C22 C 0.8973(4) 0.3576(3) 0.5906(3) 0.0153(8) Uani 1 1 d . . . . .
H22A H 0.814293 0.320346 0.573933 0.018 Uiso 1 1 calc R U . . .
H22B H 0.921960 0.384834 0.534273 0.018 Uiso 1 1 calc R U . . .
C23 C 0.9942(4) 0.2821(3) 0.6281(3) 0.0173(8) Uani 1 1 d . . . . .
H23A H 0.966984 0.250873 0.681985 0.021 Uiso 1 1 calc R U . . .
H23B H 1.000618 0.225553 0.580641 0.021 Uiso 1 1 calc R U . . .
C24 C 1.1220(4) 0.3378(3) 0.6558(3) 0.0193(9) Uani 1 1 d . . . . .
H24A H 1.150797 0.366598 0.601360 0.023 Uiso 1 1 calc R U . . .
H24B H 1.184222 0.288162 0.680082 0.023 Uiso 1 1 calc R U . . .
C25 C 1.1135(4) 0.4253(3) 0.7289(3) 0.0162(8) Uani 1 1 d . . . . .
H25A H 1.196740 0.462261 0.744843 0.019 Uiso 1 1 calc R U . . .
H25B H 1.091408 0.395527 0.784955 0.019 Uiso 1 1 calc R U . . .
C26 C 1.0150(4) 0.5025(3) 0.6963(3) 0.0126(8) Uani 1 1 d . . . . .
H26 H 1.044542 0.537588 0.644240 0.015 Uiso 1 1 calc R U . . .
C27 C 1.0527(4) 0.5874(3) 0.8468(3) 0.0136(8) Uani 1 1 d . . . . .
H27 H 1.117772 0.539514 0.855219 0.016 Uiso 1 1 calc R U . . .
C28 C 1.0374(4) 0.6547(3) 0.9280(3) 0.0140(8) Uani 1 1 d . . . . .
C29 C 1.1005(4) 0.6227(3) 1.0105(3) 0.0176(8) Uani 1 1 d . . . . .
H29 H 1.151045 0.563897 1.009195 0.021 Uiso 1 1 calc R U . . .
C30 C 1.0905(4) 0.6752(3) 1.0940(3) 0.0212(9) Uani 1 1 d . . . . .
H30 H 1.133593 0.652095 1.149186 0.025 Uiso 1 1 calc R U . . .
C31 C 1.0179(4) 0.7609(3) 1.0968(3) 0.0195(9) Uani 1 1 d . . . . .
H31 H 1.009525 0.796287 1.153903 0.023 Uiso 1 1 calc R U . . .
C32 C 0.9569(4) 0.7954(3) 1.0151(3) 0.0167(8) Uani 1 1 d . . . . .
H32 H 0.908018 0.855157 1.017246 0.020 Uiso 1 1 calc R U . . .
C33 C 0.9661(4) 0.7444(3) 0.9307(3) 0.0134(8) Uani 1 1 d . . . . .
C34 C 1.0194(4) 0.8928(3) 0.8060(3) 0.0117(8) Uani 1 1 d . . . . .
C35 C 1.1269(4) 0.9167(3) 0.8696(3) 0.0164(8) Uani 1 1 d . . . . .
H35 H 1.141721 0.879241 0.923095 0.020 Uiso 1 1 calc R U . . .
C36 C 1.2125(4) 0.9946(4) 0.8556(3) 0.0223(9) Uani 1 1 d . . . . .
H36 H 1.285183 1.010417 0.899632 0.027 Uiso 1 1 calc R U . . .
C37 C 1.1927(4) 1.0497(3) 0.7779(3) 0.0231(9) Uani 1 1 d . . . . .
H37 H 1.251525 1.103028 0.768391 0.028 Uiso 1 1 calc R U . . .
C38 C 1.0860(4) 1.0261(3) 0.7138(3) 0.0177(9) Uani 1 1 d . . . . .
H38 H 1.071829 1.063736 0.660468 0.021 Uiso 1 1 calc R U . . .
C39 C 1.0002(4) 0.9482(3) 0.7271(3) 0.0143(8) Uani 1 1 d . . . . .
H39 H 0.928104 0.932240 0.682590 0.017 Uiso 1 1 calc R U . . .
C40 C 0.7789(4) 0.8845(3) 0.8643(2) 0.0120(8) Uani 1 1 d . . . . .
C41 C 0.7987(4) 0.9921(3) 0.8761(3) 0.0147(8) Uani 1 1 d . . . . .
H41 H 0.878345 1.022890 0.869690 0.018 Uiso 1 1 calc R U . . .
C42 C 0.7019(4) 1.0544(3) 0.8971(3) 0.0165(8) Uani 1 1 d . . . . .
H42 H 0.715531 1.127586 0.904730 0.020 Uiso 1 1 calc R U . . .
C43 C 0.5858(4) 1.0099(4) 0.9070(3) 0.0210(9) Uani 1 1 d . . . . .
H43 H 0.519172 1.052677 0.919578 0.025 Uiso 1 1 calc R U . . .
C44 C 0.5668(4) 0.9031(3) 0.8987(3) 0.0202(9) Uani 1 1 d . . . . .
H44 H 0.487657 0.872601 0.906785 0.024 Uiso 1 1 calc R U . . .
C45 C 0.6634(4) 0.8404(3) 0.8785(3) 0.0165(8) Uani 1 1 d . . . . .
H45 H 0.650704 0.767154 0.874270 0.020 Uiso 1 1 calc R U . . .
Cl1S Cl 0.4260(8) 0.6778(7) 1.0178(6) 0.148(2) Uani 0.5 1 d D U P A 1
Cl2S Cl 0.6672(9) 0.7026(8) 1.1050(7) 0.173(2) Uani 0.5 1 d D U P A 1
C1S C 0.528(3) 0.599(2) 1.039(2) 0.155(3) Uani 0.5 1 d D U P A 1
H1SA H 0.551527 0.563874 0.982721 0.187 Uiso 0.5 1 calc R U P A 1
H1SB H 0.502543 0.546476 1.079864 0.187 Uiso 0.5 1 calc R U P A 1
Cl3S Cl 0.6396(8) 0.5962(6) 1.0393(5) 0.137(2) Uani 0.5 1 d . U P B 2
Cl4S Cl 0.4805(8) 0.7250(7) 1.1314(6) 0.153(2) Uani 0.5 1 d D U P B 2
C2S C 0.609(3) 0.615(2) 1.1328(19) 0.136(2) Uani 0.5 1 d D U P B 2
H2SA H 0.685533 0.638386 1.175476 0.163 Uiso 0.5 1 calc R U P B 2
H2SB H 0.574223 0.550478 1.153938 0.163 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4019(9) . ?
Ru1 Cl2 2.4532(9) . ?
Ru1 P1 2.3131(10) . ?
Ru1 P2 2.2879(10) . ?
Ru1 N1 2.096(3) . ?
Ru1 N2 2.103(3) . ?
P1 C1 1.848(4) . ?
P1 C7 1.838(4) . ?
P1 C14 1.845(4) . ?
P2 C33 1.838(4) . ?
P2 C34 1.846(4) . ?
P2 C40 1.840(4) . ?
N1 C20 1.281(5) . ?
N1 C21 1.490(5) . ?
N2 C26 1.488(5) . ?
N2 C27 1.281(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.403(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(6) . ?
C7 C13 1.399(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(7) . ?
C11 H11 0.9500 . ?
C11 C13 1.394(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(6) . ?
C14 C19 1.407(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(6) . ?
C19 C20 1.463(5) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.526(5) . ?
C21 C26 1.545(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.518(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.527(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(5) . ?
C26 H26 1.0000 . ?
C27 H27 0.9500 . ?
C27 C28 1.466(6) . ?
C28 C29 1.403(6) . ?
C28 C33 1.413(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(6) . ?
C34 C35 1.394(6) . ?
C34 C39 1.401(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.399(6) . ?
C40 C45 1.395(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(6) . ?
C45 H45 0.9500 . ?
Cl1S C1S 1.53(3) . ?
Cl2S C1S 2.07(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3S C2S 1.47(3) . ?
Cl4S C2S 2.01(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 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 Cl2 168.14(3) . . ?
P1 Ru1 Cl1 86.64(3) . . ?
P1 Ru1 Cl2 102.81(3) . . ?
P2 Ru1 Cl1 95.61(3) . . ?
P2 Ru1 Cl2 90.13(3) . . ?
P2 Ru1 P1 98.44(3) . . ?
N1 Ru1 Cl1 84.70(9) . . ?
N1 Ru1 Cl2 87.81(9) . . ?
N1 Ru1 P1 91.86(9) . . ?
N1 Ru1 P2 169.70(9) . . ?
N1 Ru1 N2 80.63(12) . . ?
N2 Ru1 Cl1 88.15(9) . . ?
N2 Ru1 Cl2 81.56(9) . . ?
N2 Ru1 P1 171.23(9) . . ?
N2 Ru1 P2 89.09(9) . . ?
C1 P1 Ru1 124.20(13) . . ?
C7 P1 Ru1 116.28(12) . . ?
C7 P1 C1 101.85(18) . . ?
C7 P1 C14 100.23(17) . . ?
C14 P1 Ru1 112.10(13) . . ?
C14 P1 C1 98.36(17) . . ?
C33 P2 Ru1 109.70(13) . . ?
C33 P2 C34 101.11(18) . . ?
C33 P2 C40 102.35(17) . . ?
C34 P2 Ru1 120.11(12) . . ?
C40 P2 Ru1 120.17(13) . . ?
C40 P2 C34 100.52(17) . . ?
C20 N1 Ru1 131.6(3) . . ?
C20 N1 C21 117.2(3) . . ?
C21 N1 Ru1 111.0(2) . . ?
C26 N2 Ru1 109.8(2) . . ?
C27 N2 Ru1 130.4(3) . . ?
C27 N2 C26 119.1(3) . . ?
C2 C1 P1 118.9(3) . . ?
C2 C1 C6 118.2(4) . . ?
C6 C1 P1 122.7(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 120.6(3) . . ?
C8 C7 C13 118.9(4) . . ?
C13 C7 P1 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C13 120.4(4) . . ?
C13 C11 H11 119.8 . . ?
C7 C13 H13 119.9 . . ?
C11 C13 C7 120.2(4) . . ?
C11 C13 H13 119.9 . . ?
C15 C14 P1 119.6(3) . . ?
C15 C14 C19 117.7(4) . . ?
C19 C14 P1 122.5(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(4) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.4(4) . . ?
C19 C18 H18 118.8 . . ?
C14 C19 C20 128.0(4) . . ?
C18 C19 C14 119.0(4) . . ?
C18 C19 C20 113.0(3) . . ?
N1 C20 C19 130.2(4) . . ?
N1 C20 H20 114.9 . . ?
C19 C20 H20 114.9 . . ?
N1 C21 H21 107.6 . . ?
N1 C21 C22 115.7(3) . . ?
N1 C21 C26 106.4(3) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C26 111.6(3) . . ?
C26 C21 H21 107.6 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.9(3) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.2(3) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 C25 110.2(3) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C24 C25 C26 111.9(3) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
N2 C26 C21 105.6(3) . . ?
N2 C26 C25 115.9(3) . . ?
N2 C26 H26 107.7 . . ?
C21 C26 H26 107.7 . . ?
C25 C26 C21 111.9(3) . . ?
C25 C26 H26 107.7 . . ?
N2 C27 H27 115.7 . . ?
N2 C27 C28 128.7(4) . . ?
C28 C27 H27 115.7 . . ?
C29 C28 C27 114.1(4) . . ?
C29 C28 C33 118.7(4) . . ?
C33 C28 C27 127.2(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 P2 120.5(3) . . ?
C32 C33 P2 120.3(3) . . ?
C32 C33 C28 119.1(4) . . ?
C35 C34 P2 123.2(3) . . ?
C35 C34 C39 118.8(4) . . ?
C39 C34 P2 117.9(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C41 C40 P2 123.1(3) . . ?
C45 C40 P2 117.8(3) . . ?
C45 C40 C41 119.1(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
Cl1S C1S Cl2S 97.0(14) . . ?
Cl1S C1S H1SA 112.3 . . ?
Cl1S C1S H1SB 112.3 . . ?
Cl2S C1S H1SA 112.3 . . ?
Cl2S C1S H1SB 112.3 . . ?
H1SA C1S H1SB 109.9 . . ?
Cl3S C2S Cl4S 108.6(15) . . ?
Cl3S C2S H2SA 110.0 . . ?
Cl3S C2S H2SB 110.0 . . ?
Cl4S C2S H2SA 110.0 . . ?
Cl4S C2S H2SB 110.0 . . ?
H2SA C2S H2SB 108.4 . . ?

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 C1 C2 -16.8(4) . . . . ?
Ru1 P1 C1 C6 167.8(3) . . . . ?
Ru1 P1 C7 C8 -97.5(3) . . . . ?
Ru1 P1 C7 C13 78.9(3) . . . . ?
Ru1 P1 C14 C15 -164.3(3) . . . . ?
Ru1 P1 C14 C19 19.9(4) . . . . ?
Ru1 P2 C33 C28 35.2(3) . . . . ?
Ru1 P2 C33 C32 -148.8(3) . . . . ?
Ru1 P2 C34 C35 -127.0(3) . . . . ?
Ru1 P2 C34 C39 57.2(3) . . . . ?
Ru1 P2 C40 C41 -135.7(3) . . . . ?
Ru1 P2 C40 C45 40.5(3) . . . . ?
Ru1 N1 C20 C19 -1.5(6) . . . . ?
Ru1 N1 C21 C22 -164.7(3) . . . . ?
Ru1 N1 C21 C26 -40.3(3) . . . . ?
Ru1 N2 C26 C21 -45.5(3) . . . . ?
Ru1 N2 C26 C25 -170.0(3) . . . . ?
Ru1 N2 C27 C28 -4.9(6) . . . . ?
P1 C1 C2 C3 -174.9(3) . . . . ?
P1 C1 C6 C5 173.4(3) . . . . ?
P1 C7 C8 C9 174.9(3) . . . . ?
P1 C7 C13 C11 -175.6(3) . . . . ?
P1 C14 C15 C16 -175.0(4) . . . . ?
P1 C14 C19 C18 174.4(3) . . . . ?
P1 C14 C19 C20 -6.9(6) . . . . ?
P2 C34 C35 C36 -175.0(3) . . . . ?
P2 C34 C39 C38 175.0(3) . . . . ?
P2 C40 C41 C42 173.0(3) . . . . ?
P2 C40 C45 C44 -172.6(3) . . . . ?
N1 C21 C22 C23 175.0(3) . . . . ?
N1 C21 C26 N2 55.7(4) . . . . ?
N1 C21 C26 C25 -177.3(3) . . . . ?
N2 C27 C28 C29 165.9(4) . . . . ?
N2 C27 C28 C33 -13.0(7) . . . . ?
C1 P1 C7 C8 40.6(3) . . . . ?
C1 P1 C7 C13 -143.0(3) . . . . ?
C1 P1 C14 C15 63.4(4) . . . . ?
C1 P1 C14 C19 -112.3(3) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C1 C6 C5 -2.0(6) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 1.5(7) . . . . ?
C6 C1 C2 C3 0.7(6) . . . . ?
C7 P1 C1 C2 -150.4(3) . . . . ?
C7 P1 C1 C6 34.2(4) . . . . ?
C7 P1 C14 C15 -40.3(4) . . . . ?
C7 P1 C14 C19 143.9(3) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
C8 C7 C13 C11 0.8(6) . . . . ?
C8 C9 C10 C11 -1.0(7) . . . . ?
C9 C10 C11 C13 0.3(7) . . . . ?
C10 C11 C13 C7 -0.2(6) . . . . ?
C13 C7 C8 C9 -1.5(6) . . . . ?
C14 P1 C1 C2 107.3(3) . . . . ?
C14 P1 C1 C6 -68.1(4) . . . . ?
C14 P1 C7 C8 141.5(3) . . . . ?
C14 P1 C7 C13 -42.1(3) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C14 C19 C20 N1 -5.3(7) . . . . ?
C15 C14 C19 C18 -1.4(6) . . . . ?
C15 C14 C19 C20 177.3(4) . . . . ?
C15 C16 C17 C18 -1.7(7) . . . . ?
C16 C17 C18 C19 1.3(7) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
C17 C18 C19 C20 -178.6(4) . . . . ?
C18 C19 C20 N1 173.5(4) . . . . ?
C19 C14 C15 C16 1.0(6) . . . . ?
C20 N1 C21 C22 10.8(5) . . . . ?
C20 N1 C21 C26 135.3(3) . . . . ?
C21 N1 C20 C19 -176.0(4) . . . . ?
C21 C22 C23 C24 -57.9(4) . . . . ?
C22 C21 C26 N2 -177.3(3) . . . . ?
C22 C21 C26 C25 -50.3(4) . . . . ?
C22 C23 C24 C25 59.2(4) . . . . ?
C23 C24 C25 C26 -57.2(4) . . . . ?
C24 C25 C26 N2 173.8(3) . . . . ?
C24 C25 C26 C21 52.7(4) . . . . ?
C26 N2 C27 C28 -174.4(4) . . . . ?
C26 C21 C22 C23 53.2(4) . . . . ?
C27 N2 C26 C21 126.0(4) . . . . ?
C27 N2 C26 C25 1.5(5) . . . . ?
C27 C28 C29 C30 -176.9(4) . . . . ?
C27 C28 C33 P2 -7.4(6) . . . . ?
C27 C28 C33 C32 176.5(4) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C29 C28 C33 P2 173.7(3) . . . . ?
C29 C28 C33 C32 -2.4(6) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C30 C31 C32 C33 0.9(6) . . . . ?
C31 C32 C33 P2 -175.2(3) . . . . ?
C31 C32 C33 C28 0.9(6) . . . . ?
C33 P2 C34 C35 -6.3(4) . . . . ?
C33 P2 C34 C39 178.0(3) . . . . ?
C33 P2 C40 C41 102.5(3) . . . . ?
C33 P2 C40 C45 -81.2(3) . . . . ?
C33 C28 C29 C30 2.1(6) . . . . ?
C34 P2 C33 C28 -92.7(3) . . . . ?
C34 P2 C33 C32 83.4(3) . . . . ?
C34 P2 C40 C41 -1.5(4) . . . . ?
C34 P2 C40 C45 174.8(3) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C34 C39 C38 -0.9(6) . . . . ?
C35 C36 C37 C38 0.0(7) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C37 C38 C39 C34 0.7(6) . . . . ?
C39 C34 C35 C36 0.7(6) . . . . ?
C40 P2 C33 C28 163.8(3) . . . . ?
C40 P2 C33 C32 -20.1(4) . . . . ?
C40 P2 C34 C35 98.7(3) . . . . ?
C40 P2 C34 C39 -77.1(3) . . . . ?
C40 C41 C42 C43 0.4(6) . . . . ?
C41 C40 C45 C44 3.8(6) . . . . ?
C41 C42 C43 C44 1.9(6) . . . . ?
C42 C43 C44 C45 -1.3(6) . . . . ?
C43 C44 C45 C40 -1.5(6) . . . . ?
C45 C40 C41 C42 -3.2(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_rudanshuang2_0m
_database_code_depnum_ccdc_archive 'CCDC 2190952'
loop_
_audit_author_name
_audit_author_address
'Lei Qin'
;Southern University of Science and Technology (SUSTech)
China
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-18
_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         'C40 H36 Cl2 N2 P2 Ru, 0.5(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C44.50 H47 Cl3 N2 O P2 Ru'
_chemical_formula_weight         895.20
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.124(3)
_cell_length_b                   10.1523(8)
_cell_length_c                   24.618(2)
_cell_angle_alpha                90
_cell_angle_beta                 123.769(2)
_cell_angle_gamma                90
_cell_volume                     8128.5(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1434 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.8843.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35457
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.974
_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           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9023
_reflns_number_total             9176
_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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+41.4897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5S-Cl2S
 1.75 with sigma of 0.05
 C4S-C3S
 1.4 with sigma of 0.02
 O1S-C3S
 1.6 with sigma of 0.02
 C5S-Cl1S
 1.75 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Cl1S \\sim Cl2S \\sim C5S: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(C3S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: Cl1S(0.5) Cl2S(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5)
5.a Ternary CH refined with riding coordinates:
 N1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C5S(H5SA,H5SB), C2S(H2SA,
 H2SB), C3S(H3SA,H3SB)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
;
_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 0.64759(2) 0.19444(2) 0.68634(2) 0.01068(8) Uani 1 1 d . . . . .
Cl1 Cl 0.60451(2) 0.02267(6) 0.68590(3) 0.01767(13) Uani 1 1 d . . . . .
Cl2 Cl 0.69394(2) 0.33183(6) 0.67626(3) 0.01673(13) Uani 1 1 d . . . . .
P1 P 0.59006(2) 0.31832(6) 0.61480(3) 0.01123(13) Uani 1 1 d . . . . .
P2 P 0.66627(2) 0.29195(6) 0.78187(3) 0.01198(13) Uani 1 1 d . . . . .
N1 N 0.63692(7) 0.0821(2) 0.60292(11) 0.0164(4) Uani 1 1 d . . . . .
H1 H 0.618601 0.007576 0.597685 0.020 Uiso 1 1 calc R U . . .
N2 N 0.69801(7) 0.0677(2) 0.73462(11) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.55642(7) 0.3800(3) 0.63928(12) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.54823(9) 0.2980(3) 0.67629(14) 0.0212(6) Uani 1 1 d . . . . .
H2 H 0.559209 0.211331 0.686831 0.025 Uiso 1 1 calc R U . . .
C3 C 0.52411(10) 0.3426(4) 0.69778(15) 0.0304(7) Uani 1 1 d . . . . .
H3 H 0.518193 0.285732 0.722184 0.036 Uiso 1 1 calc R U . . .
C4 C 0.50858(10) 0.4704(4) 0.68368(15) 0.0333(8) Uani 1 1 d . . . . .
H4 H 0.492425 0.501143 0.698958 0.040 Uiso 1 1 calc R U . . .
C5 C 0.51678(9) 0.5528(3) 0.64719(14) 0.0265(6) Uani 1 1 d . . . . .
H5 H 0.506388 0.640278 0.637761 0.032 Uiso 1 1 calc R U . . .
C6 C 0.54016(8) 0.5075(3) 0.62449(13) 0.0193(5) Uani 1 1 d . . . . .
H6 H 0.545143 0.563557 0.598711 0.023 Uiso 1 1 calc R U . . .
C7 C 0.59556(8) 0.4669(2) 0.57786(12) 0.0135(4) Uani 1 1 d . . . . .
C8 C 0.56902(8) 0.4952(3) 0.51138(13) 0.0166(5) Uani 1 1 d . . . . .
H8 H 0.549036 0.432039 0.483095 0.020 Uiso 1 1 calc R U . . .
C9 C 0.57141(9) 0.6144(3) 0.48601(13) 0.0204(5) Uani 1 1 d . . . . .
H9 H 0.553086 0.632227 0.440681 0.025 Uiso 1 1 calc R U . . .
C10 C 0.60029(10) 0.7069(3) 0.52642(15) 0.0239(6) Uani 1 1 d . . . . .
H10 H 0.601750 0.788874 0.509243 0.029 Uiso 1 1 calc R U . . .
C11 C 0.62716(10) 0.6793(3) 0.59229(15) 0.0252(6) Uani 1 1 d . . . . .
H11 H 0.647326 0.742583 0.620040 0.030 Uiso 1 1 calc R U . . .
C12 C 0.62512(9) 0.5604(3) 0.61849(13) 0.0190(5) Uani 1 1 d . . . . .
H12 H 0.643721 0.542930 0.663782 0.023 Uiso 1 1 calc R U . . .
C13 C 0.55452(8) 0.2224(2) 0.54095(12) 0.0136(4) Uani 1 1 d . . . . .
C14 C 0.51223(8) 0.2215(3) 0.51313(13) 0.0172(5) Uani 1 1 d . . . . .
H14 H 0.501418 0.268466 0.533753 0.021 Uiso 1 1 calc R U . . .
C15 C 0.48556(8) 0.1525(3) 0.45536(13) 0.0209(5) Uani 1 1 d . . . . .
H15 H 0.456841 0.152517 0.437024 0.025 Uiso 1 1 calc R U . . .
C16 C 0.50099(9) 0.0843(3) 0.42496(14) 0.0235(6) Uani 1 1 d . . . . .
H16 H 0.482992 0.036998 0.385761 0.028 Uiso 1 1 calc R U . . .
C17 C 0.54303(9) 0.0854(3) 0.45209(14) 0.0225(6) Uani 1 1 d . . . . .
H17 H 0.553494 0.039043 0.430800 0.027 Uiso 1 1 calc R U . . .
C18 C 0.57019(8) 0.1530(3) 0.50984(13) 0.0174(5) Uani 1 1 d . . . . .
C19 C 0.61572(8) 0.1472(3) 0.53840(13) 0.0194(5) Uani 1 1 d . . . . .
H19A H 0.620636 0.097223 0.508825 0.023 Uiso 1 1 calc R U . . .
H19B H 0.626647 0.237412 0.543159 0.023 Uiso 1 1 calc R U . . .
C20 C 0.67662(8) 0.0203(3) 0.62298(14) 0.0198(5) Uani 1 1 d . . . . .
H20A H 0.695506 0.086866 0.624142 0.024 Uiso 1 1 calc R U . . .
H20B H 0.672210 -0.049847 0.591764 0.024 Uiso 1 1 calc R U . . .
C21 C 0.69451(8) -0.0371(3) 0.69016(14) 0.0201(5) Uani 1 1 d . . . . .
H21A H 0.676534 -0.108477 0.687923 0.024 Uiso 1 1 calc R U . . .
H21B H 0.721981 -0.074808 0.706844 0.024 Uiso 1 1 calc R U . . .
C22 C 0.73212(8) 0.0720(3) 0.79037(15) 0.0228(6) Uani 1 1 d . . . . .
H22 H 0.752402 0.010812 0.796675 0.027 Uiso 1 1 calc R U . . .
C23 C 0.74417(8) 0.1582(3) 0.84582(14) 0.0223(6) Uani 1 1 d . . . . .
C24 C 0.78379(9) 0.1339(3) 0.90103(16) 0.0307(7) Uani 1 1 d . . . . .
H24 H 0.800255 0.068283 0.898722 0.037 Uiso 1 1 calc R U . . .
C25 C 0.79946(10) 0.2025(3) 0.95842(16) 0.0309(7) Uani 1 1 d . . . . .
H25 H 0.826558 0.185429 0.994946 0.037 Uiso 1 1 calc R U . . .
C26 C 0.77533(9) 0.2965(3) 0.96232(14) 0.0252(6) Uani 1 1 d . . . . .
H26 H 0.785695 0.343588 1.001879 0.030 Uiso 1 1 calc R U . . .
C27 C 0.73603(9) 0.3220(3) 0.90857(14) 0.0208(5) Uani 1 1 d . . . . .
H27 H 0.719786 0.386720 0.912004 0.025 Uiso 1 1 calc R U . . .
C28 C 0.71960(8) 0.2550(3) 0.84932(12) 0.0168(5) Uani 1 1 d . . . . .
C29 C 0.66741(8) 0.4728(2) 0.78512(12) 0.0155(5) Uani 1 1 d . . . . .
C30 C 0.70296(9) 0.5383(3) 0.79978(13) 0.0192(5) Uani 1 1 d . . . . .
H30 H 0.726794 0.488755 0.811823 0.023 Uiso 1 1 calc R U . . .
C31 C 0.70402(10) 0.6754(3) 0.79701(15) 0.0255(6) Uani 1 1 d . . . . .
H31 H 0.728334 0.718527 0.806623 0.031 Uiso 1 1 calc R U . . .
C32 C 0.66978(10) 0.7481(3) 0.78033(15) 0.0275(6) Uani 1 1 d . . . . .
H32 H 0.670755 0.841521 0.779717 0.033 Uiso 1 1 calc R U . . .
C33 C 0.63401(10) 0.6854(3) 0.76447(15) 0.0263(6) Uani 1 1 d . . . . .
H33 H 0.610315 0.735947 0.752149 0.032 Uiso 1 1 calc R U . . .
C34 C 0.63243(8) 0.5480(3) 0.76643(13) 0.0201(5) Uani 1 1 d . . . . .
H34 H 0.607657 0.505524 0.755108 0.024 Uiso 1 1 calc R U . . .
C35 C 0.64233(8) 0.2365(3) 0.82439(13) 0.0211(5) Uani 1 1 d . . . . .
C36 C 0.62321(11) 0.3147(4) 0.84595(16) 0.0374(8) Uani 1 1 d . U . . .
H36 H 0.621579 0.407305 0.839521 0.045 Uiso 1 1 calc R U . . .
C37 C 0.60615(13) 0.2555(6) 0.87757(19) 0.0560(12) Uani 1 1 d . U . . .
H37 H 0.591695 0.307947 0.890431 0.067 Uiso 1 1 calc R U . . .
C38 C 0.61039(15) 0.1203(6) 0.8901(2) 0.0586(13) Uani 1 1 d . U . . .
H38 H 0.598808 0.081310 0.911427 0.070 Uiso 1 1 calc R U . . .
C39 C 0.63124(16) 0.0430(5) 0.8717(2) 0.0559(13) Uani 1 1 d . U . . .
H39 H 0.635129 -0.048330 0.881850 0.067 Uiso 1 1 calc R U . . .
C40 C 0.64652(13) 0.1003(4) 0.83807(17) 0.0395(8) Uani 1 1 d . U . . .
H40 H 0.660075 0.046584 0.823986 0.047 Uiso 1 1 calc R U . . .
Cl1S Cl 0.55370(17) -0.2196(4) 0.8139(2) 0.1150(15) Uani 0.5 1 d D U P A -1
Cl2S Cl 0.5019(3) -0.0079(7) 0.7704(3) 0.167(3) Uani 0.5 1 d D U P A -1
C5S C 0.5361(6) -0.1122(17) 0.7513(8) 0.111(5) Uani 0.5 1 d D U P A -1
H5SA H 0.519840 -0.155969 0.708141 0.133 Uiso 0.5 1 calc R U P A -1
H5SB H 0.558531 -0.059652 0.754525 0.133 Uiso 0.5 1 calc R U P A -1
O1S O 0.65831(19) 0.2671(7) 0.4583(3) 0.1143(19) Uani 1 1 d D U . B 1
C1S C 0.7160(2) 0.1529(5) 0.5210(3) 0.0658(14) Uani 1 1 d . . . B 1
H1SA H 0.708787 0.122054 0.478123 0.099 Uiso 1 1 calc R U . B 1
H1SB H 0.703538 0.094638 0.537125 0.099 Uiso 1 1 calc R U . B 1
H1SC H 0.745953 0.152139 0.551710 0.099 Uiso 1 1 calc R U . B 1
C2S C 0.7010(2) 0.2842(8) 0.5152(4) 0.105(3) Uani 1 1 d . . . B 1
H2SA H 0.716238 0.348610 0.506204 0.126 Uiso 1 1 calc R U . B 1
H2SB H 0.701979 0.311467 0.554654 0.126 Uiso 1 1 calc R U . B 1
C3S C 0.6404(2) 0.3814(5) 0.4472(3) 0.0772(16) Uani 1 1 d D U . B 1
H3SA H 0.653156 0.447553 0.434152 0.093 Uiso 1 1 calc R U . B 1
H3SB H 0.641533 0.413900 0.486097 0.093 Uiso 1 1 calc R U . B 1
C4S C 0.5944(2) 0.3491(9) 0.3886(4) 0.102(2) Uani 1 1 d D . . B 1
H4SA H 0.594499 0.310669 0.352154 0.154 Uiso 1 1 calc R U . B 1
H4SB H 0.578166 0.430437 0.374069 0.154 Uiso 1 1 calc R U . B 1
H4SC H 0.582248 0.286358 0.403488 0.154 Uiso 1 1 calc R U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4210(6) . ?
Ru1 Cl2 2.4075(6) . ?
Ru1 P1 2.3115(6) . ?
Ru1 P2 2.2659(7) . ?
Ru1 N1 2.177(2) . ?
Ru1 N2 2.087(2) . ?
P1 C1 1.835(3) . ?
P1 C7 1.834(3) . ?
P1 C13 1.837(3) . ?
P2 C28 1.844(3) . ?
P2 C29 1.837(3) . ?
P2 C35 1.838(3) . ?
N1 H1 1.0000 . ?
N1 C19 1.477(3) . ?
N1 C20 1.482(3) . ?
N2 C21 1.477(3) . ?
N2 C22 1.277(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.399(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 C12 1.398(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 C18 1.408(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C18 C19 1.509(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.509(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.462(4) . ?
C23 C24 1.403(4) . ?
C23 C28 1.410(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.401(4) . ?
C29 C30 1.396(4) . ?
C29 C34 1.403(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 C40 1.412(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.411(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(5) . ?
C40 H40 0.9500 . ?
Cl1S C5S 1.692(17) . ?
Cl2S C5S 1.957(18) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O1S C2S 1.475(10) . ?
O1S C3S 1.304(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.432(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.596(9) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
Cl2 Ru1 Cl1 168.30(2) . . ?
P1 Ru1 Cl1 90.45(2) . . ?
P1 Ru1 Cl2 94.38(2) . . ?
P2 Ru1 Cl1 98.13(2) . . ?
P2 Ru1 Cl2 91.55(2) . . ?
P2 Ru1 P1 99.72(2) . . ?
N1 Ru1 Cl1 81.40(6) . . ?
N1 Ru1 Cl2 88.09(6) . . ?
N1 Ru1 P1 88.36(6) . . ?
N1 Ru1 P2 171.92(6) . . ?
N2 Ru1 Cl1 89.64(6) . . ?
N2 Ru1 Cl2 83.58(6) . . ?
N2 Ru1 P1 168.96(7) . . ?
N2 Ru1 P2 91.20(7) . . ?
N2 Ru1 N1 80.74(9) . . ?
C1 P1 Ru1 120.50(8) . . ?
C1 P1 C13 102.66(11) . . ?
C7 P1 Ru1 119.48(8) . . ?
C7 P1 C1 100.70(12) . . ?
C7 P1 C13 100.25(11) . . ?
C13 P1 Ru1 110.27(8) . . ?
C28 P2 Ru1 113.35(9) . . ?
C29 P2 Ru1 117.89(8) . . ?
C29 P2 C28 100.15(12) . . ?
C29 P2 C35 106.80(13) . . ?
C35 P2 Ru1 119.00(9) . . ?
C35 P2 C28 96.00(12) . . ?
Ru1 N1 H1 105.4 . . ?
C19 N1 Ru1 118.59(16) . . ?
C19 N1 H1 105.4 . . ?
C19 N1 C20 113.9(2) . . ?
C20 N1 Ru1 106.95(16) . . ?
C20 N1 H1 105.4 . . ?
C21 N2 Ru1 110.68(16) . . ?
C22 N2 Ru1 133.12(19) . . ?
C22 N2 C21 115.6(2) . . ?
C2 C1 P1 118.5(2) . . ?
C2 C1 C6 119.0(2) . . ?
C6 C1 P1 122.4(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 122.33(19) . . ?
C8 C7 C12 118.6(2) . . ?
C12 C7 P1 118.84(19) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.7(2) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 P1 121.9(2) . . ?
C14 C13 C18 119.1(2) . . ?
C18 C13 P1 118.99(19) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(3) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C19 121.6(2) . . ?
C17 C18 C13 119.1(2) . . ?
C17 C18 C19 119.3(2) . . ?
N1 C19 C18 109.3(2) . . ?
N1 C19 H19A 109.8 . . ?
N1 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N1 C20 H20A 110.3 . . ?
N1 C20 H20B 110.3 . . ?
N1 C20 C21 106.9(2) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
N2 C21 C20 109.3(2) . . ?
N2 C21 H21A 109.8 . . ?
N2 C21 H21B 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
N2 C22 H22 115.6 . . ?
N2 C22 C23 128.8(3) . . ?
C23 C22 H22 115.6 . . ?
C24 C23 C22 114.1(3) . . ?
C24 C23 C28 119.1(3) . . ?
C28 C23 C22 126.7(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 P2 123.7(2) . . ?
C27 C28 P2 118.3(2) . . ?
C27 C28 C23 117.9(2) . . ?
C30 C29 P2 118.9(2) . . ?
C30 C29 C34 118.4(2) . . ?
C34 C29 P2 122.3(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 P2 126.8(3) . . ?
C36 C35 C40 119.1(3) . . ?
C40 C35 P2 114.0(2) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.1(4) . . ?
C40 C39 H39 120.4 . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.4(4) . . ?
C39 C40 H40 119.3 . . ?
Cl1S C5S Cl2S 96.6(9) . . ?
Cl1S C5S H5SA 112.4 . . ?
Cl1S C5S H5SB 112.4 . . ?
Cl2S C5S H5SA 112.4 . . ?
Cl2S C5S H5SB 112.4 . . ?
H5SA C5S H5SB 110.0 . . ?
C3S O1S C2S 106.6(7) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S H2SA 111.8 . . ?
O1S C2S H2SB 111.8 . . ?
C1S C2S O1S 99.8(7) . . ?
C1S C2S H2SA 111.8 . . ?
C1S C2S H2SB 111.8 . . ?
H2SA C2S H2SB 109.5 . . ?
O1S C3S H3SA 111.3 . . ?
O1S C3S H3SB 111.3 . . ?
O1S C3S C4S 102.2(6) . . ?
H3SA C3S H3SB 109.2 . . ?
C4S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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 C1 C2 -39.5(2) . . . . ?
Ru1 P1 C1 C6 137.87(19) . . . . ?
Ru1 P1 C7 C8 134.63(19) . . . . ?
Ru1 P1 C7 C12 -50.9(2) . . . . ?
Ru1 P1 C13 C14 136.1(2) . . . . ?
Ru1 P1 C13 C18 -47.0(2) . . . . ?
Ru1 P2 C28 C23 -10.6(3) . . . . ?
Ru1 P2 C28 C27 172.69(19) . . . . ?
Ru1 P2 C29 C30 -86.3(2) . . . . ?
Ru1 P2 C29 C34 86.5(2) . . . . ?
Ru1 P2 C35 C36 -127.6(3) . . . . ?
Ru1 P2 C35 C40 55.7(3) . . . . ?
Ru1 N1 C19 C18 -77.4(2) . . . . ?
Ru1 N1 C20 C21 45.2(2) . . . . ?
Ru1 N2 C21 C20 38.2(3) . . . . ?
Ru1 N2 C22 C23 13.5(5) . . . . ?
P1 C1 C2 C3 177.7(2) . . . . ?
P1 C1 C6 C5 -176.2(2) . . . . ?
P1 C7 C8 C9 173.6(2) . . . . ?
P1 C7 C12 C11 -173.9(2) . . . . ?
P1 C13 C14 C15 177.2(2) . . . . ?
P1 C13 C18 C17 -176.9(2) . . . . ?
P1 C13 C18 C19 4.7(3) . . . . ?
P2 C29 C30 C31 174.1(2) . . . . ?
P2 C29 C34 C33 -174.5(2) . . . . ?
P2 C35 C36 C37 179.6(3) . . . . ?
P2 C35 C40 C39 178.1(3) . . . . ?
N1 C20 C21 N2 -56.0(3) . . . . ?
N2 C22 C23 C24 178.0(3) . . . . ?
N2 C22 C23 C28 1.3(5) . . . . ?
C1 P1 C7 C8 -90.9(2) . . . . ?
C1 P1 C7 C12 83.5(2) . . . . ?
C1 P1 C13 C14 6.5(2) . . . . ?
C1 P1 C13 C18 -176.6(2) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 -1.5(4) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C7 P1 C1 C2 -173.3(2) . . . . ?
C7 P1 C1 C6 4.0(2) . . . . ?
C7 P1 C13 C14 -97.0(2) . . . . ?
C7 P1 C13 C18 79.9(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C7 0.1(5) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C13 P1 C1 C2 83.5(2) . . . . ?
C13 P1 C1 C6 -99.1(2) . . . . ?
C13 P1 C7 C8 14.2(2) . . . . ?
C13 P1 C7 C12 -171.4(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C13 C18 C19 N1 61.8(3) . . . . ?
C14 C13 C18 C17 0.1(4) . . . . ?
C14 C13 C18 C19 -178.3(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C16 C17 C18 C19 178.0(3) . . . . ?
C17 C18 C19 N1 -116.6(3) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
C19 N1 C20 C21 178.2(2) . . . . ?
C20 N1 C19 C18 155.4(2) . . . . ?
C21 N2 C22 C23 -176.3(3) . . . . ?
C22 N2 C21 C20 -134.2(3) . . . . ?
C22 C23 C24 C25 -177.4(3) . . . . ?
C22 C23 C28 P2 -0.6(4) . . . . ?
C22 C23 C28 C27 176.1(3) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C24 C23 C28 P2 -177.2(2) . . . . ?
C24 C23 C28 C27 -0.5(4) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 P2 177.7(2) . . . . ?
C26 C27 C28 C23 0.8(4) . . . . ?
C28 P2 C29 C30 37.1(2) . . . . ?
C28 P2 C29 C34 -150.1(2) . . . . ?
C28 P2 C35 C36 111.5(3) . . . . ?
C28 P2 C35 C40 -65.3(2) . . . . ?
C28 C23 C24 C25 -0.4(5) . . . . ?
C29 P2 C28 C23 -137.1(2) . . . . ?
C29 P2 C28 C27 46.2(2) . . . . ?
C29 P2 C35 C36 8.9(3) . . . . ?
C29 P2 C35 C40 -167.8(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C29 C34 C33 -1.6(4) . . . . ?
C30 C31 C32 C33 -1.9(5) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C33 C34 C29 0.5(4) . . . . ?
C34 C29 C30 C31 1.0(4) . . . . ?
C35 P2 C28 C23 114.6(3) . . . . ?
C35 P2 C28 C27 -62.1(2) . . . . ?
C35 P2 C29 C30 136.6(2) . . . . ?
C35 P2 C29 C34 -50.6(2) . . . . ?
C35 C36 C37 C38 3.3(6) . . . . ?
C36 C35 C40 C39 1.1(5) . . . . ?
C36 C37 C38 C39 0.0(6) . . . . ?
C37 C38 C39 C40 -2.7(7) . . . . ?
C38 C39 C40 C35 2.2(6) . . . . ?
C40 C35 C36 C37 -3.8(5) . . . . ?
C2S O1S C3S C4S -176.5(5) . . . . ?
C3S O1S C2S C1S 179.8(5) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2190953'
loop_
_audit_author_name
_audit_author_address
'Lei Qin'
;Southern University of Science and Technology (SUSTech)
China
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-18
_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        123
_chemical_formula_moiety         'C40 H34 Cl2 N2 P2 Ru, C4 H10 O, C H4 O'
_chemical_formula_sum            'C45 H48 Cl2 N2 O2 P2 Ru'
_chemical_formula_weight         882.76
_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/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                   13.2836(6)
_cell_length_b                   10.3229(5)
_cell_length_c                   29.8771(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.870(2)
_cell_angle_gamma                90
_cell_volume                     4094.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.586
_cell_measurement_theta_min      2.398
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1538 before and 0.0884 after correction.
The Ratio of minimum to maximum transmission is 0.6922.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.615
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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                8091
_reflns_number_total             9471
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+3.6599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1123
_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:
 C20(H20A,H20B), C21(H21A,H21B), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C5S(H5SA,H5SB,H5SC), C1S(H1SA,H1SB,H1SC)
2.d Idealised tetrahedral OH refined as rotating group:
 O2S(H2S)
;
_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 0.29276(2) 0.68946(2) 0.63806(2) 0.01172(7) Uani 1 1 d . . . . .
Cl1 Cl 0.26498(5) 0.51049(6) 0.58693(2) 0.01833(13) Uani 1 1 d . . . . .
Cl2 Cl 0.33690(5) 0.84321(6) 0.69602(2) 0.01838(13) Uani 1 1 d . . . . .
P1 P 0.13350(5) 0.77436(6) 0.63456(2) 0.01413(14) Uani 1 1 d . . . . .
P2 P 0.36615(5) 0.80311(6) 0.58201(2) 0.01303(13) Uani 1 1 d . . . . .
N1 N 0.43179(15) 0.5995(2) 0.65137(7) 0.0167(4) Uani 1 1 d . . . . .
N2 N 0.25153(16) 0.5695(2) 0.69098(7) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.0294(2) 0.5602(3) 0.60633(10) 0.0277(6) Uani 1 1 d . . . . .
H1 H 0.073352 0.520844 0.628055 0.033 Uiso 1 1 calc R U . . .
C2 C -0.0408(2) 0.4841(3) 0.58311(12) 0.0370(8) Uani 1 1 d . . . . .
H2 H -0.045850 0.394152 0.589346 0.044 Uiso 1 1 calc R U . . .
C3 C -0.1034(2) 0.5407(4) 0.55080(12) 0.0407(9) Uani 1 1 d . . . . .
H3 H -0.149549 0.488741 0.533763 0.049 Uiso 1 1 calc R U . . .
C4 C -0.0990(2) 0.6721(4) 0.54323(12) 0.0381(8) Uani 1 1 d . . . . .
H4 H -0.143410 0.710522 0.521458 0.046 Uiso 1 1 calc R U . . .
C5 C -0.0296(2) 0.7501(3) 0.56737(10) 0.0293(6) Uani 1 1 d . . . . .
H5 H -0.028300 0.840930 0.562372 0.035 Uiso 1 1 calc R U . . .
C6 C 0.03701(19) 0.6946(3) 0.59845(9) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.1125(2) 1.0110(3) 0.58571(10) 0.0255(6) Uani 1 1 d . . . . .
H7 H 0.102067 0.960048 0.559478 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1176(2) 1.1450(3) 0.58243(12) 0.0347(7) Uani 1 1 d . . . . .
H8 H 0.109669 1.185148 0.553918 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1341(2) 1.2203(3) 0.61989(13) 0.0372(8) Uani 1 1 d . . . . .
H9 H 0.138691 1.311762 0.617125 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1439(2) 1.1624(3) 0.66189(12) 0.0312(7) Uani 1 1 d . . . . .
H10 H 0.154996 1.214230 0.687866 0.037 Uiso 1 1 calc R U . . .
C11 C 0.13746(19) 1.0286(3) 0.66566(10) 0.0228(6) Uani 1 1 d . . . . .
H11 H 0.143219 0.989423 0.694393 0.027 Uiso 1 1 calc R U . . .
C12 C 0.12257(18) 0.9508(3) 0.62762(9) 0.0185(5) Uani 1 1 d . . . . .
C13 C 0.06715(18) 0.7541(3) 0.68737(8) 0.0168(5) Uani 1 1 d . . . . .
C14 C -0.0217(2) 0.8238(3) 0.69312(9) 0.0214(6) Uani 1 1 d . . . . .
H14 H -0.044418 0.881303 0.670098 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0776(2) 0.8121(3) 0.73113(10) 0.0258(6) Uani 1 1 d . . . . .
H15 H -0.137244 0.861730 0.734216 0.031 Uiso 1 1 calc R U . . .
C16 C -0.0458(2) 0.7271(3) 0.76480(10) 0.0274(6) Uani 1 1 d . . . . .
H16 H -0.082867 0.719535 0.791330 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0399(2) 0.6537(3) 0.75958(9) 0.0244(6) Uani 1 1 d . . . . .
H17 H 0.060302 0.594238 0.782386 0.029 Uiso 1 1 calc R U . . .
C18 C 0.09745(19) 0.6652(3) 0.72116(9) 0.0185(5) Uani 1 1 d . . . . .
C19 C 0.1839(2) 0.5778(3) 0.72022(9) 0.0201(5) Uani 1 1 d . . . . .
H19 H 0.190655 0.519199 0.744660 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3298(2) 0.4695(3) 0.69877(9) 0.0203(5) Uani 1 1 d . . . . .
H20A H 0.323031 0.400273 0.675922 0.024 Uiso 1 1 calc R U . . .
H20B H 0.323306 0.430055 0.728742 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4307(2) 0.5364(3) 0.69562(9) 0.0219(6) Uani 1 1 d . . . . .
H21A H 0.439361 0.601690 0.719719 0.026 Uiso 1 1 calc R U . . .
H21B H 0.486131 0.472568 0.698651 0.026 Uiso 1 1 calc R U . . .
C22 C 0.50834(19) 0.5777(3) 0.62764(9) 0.0199(5) Uani 1 1 d . . . . .
H22 H 0.561421 0.529459 0.641696 0.024 Uiso 1 1 calc R U . . .
C23 C 0.52414(18) 0.6183(3) 0.58135(8) 0.0179(5) Uani 1 1 d . . . . .
C24 C 0.60509(19) 0.5563(3) 0.56114(9) 0.0215(6) Uani 1 1 d . . . . .
H24 H 0.646231 0.498409 0.578390 0.026 Uiso 1 1 calc R U . . .
C25 C 0.62628(19) 0.5775(3) 0.51671(9) 0.0217(6) Uani 1 1 d . . . . .
H25 H 0.680536 0.533320 0.503462 0.026 Uiso 1 1 calc R U . . .
C26 C 0.56768(19) 0.6637(3) 0.49173(9) 0.0206(5) Uani 1 1 d . . . . .
H26 H 0.581248 0.678349 0.461124 0.025 Uiso 1 1 calc R U . . .
C27 C 0.48881(19) 0.7288(3) 0.51152(8) 0.0181(5) Uani 1 1 d . . . . .
H27 H 0.450120 0.789364 0.494280 0.022 Uiso 1 1 calc R U . . .
C28 C 0.46532(18) 0.7072(2) 0.55611(8) 0.0142(5) Uani 1 1 d . . . . .
C29 C 0.28893(19) 0.8551(3) 0.53286(8) 0.0180(5) Uani 1 1 d . . . . .
C30 C 0.2127(2) 0.7715(3) 0.51723(9) 0.0228(6) Uani 1 1 d . . . . .
H30 H 0.204442 0.689234 0.530888 0.027 Uiso 1 1 calc R U . . .
C31 C 0.1488(2) 0.8089(3) 0.48164(10) 0.0293(7) Uani 1 1 d . . . . .
H31 H 0.097535 0.751593 0.470914 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1598(2) 0.9292(3) 0.46180(10) 0.0326(7) Uani 1 1 d . . . . .
H32 H 0.115218 0.954981 0.437922 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2356(2) 1.0116(3) 0.47680(10) 0.0309(7) Uani 1 1 d . . . . .
H33 H 0.243350 1.093747 0.462969 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3007(2) 0.9752(3) 0.51207(9) 0.0234(6) Uani 1 1 d . . . . .
H34 H 0.353106 1.031956 0.521989 0.028 Uiso 1 1 calc R U . . .
C35 C 0.43492(19) 0.9531(2) 0.59621(8) 0.0164(5) Uani 1 1 d . . . . .
C36 C 0.5367(2) 0.9714(3) 0.58779(9) 0.0224(6) Uani 1 1 d . . . . .
H36 H 0.574547 0.902645 0.575553 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5834(2) 1.0901(3) 0.59721(10) 0.0277(6) Uani 1 1 d . . . . .
H37 H 0.653081 1.100844 0.591958 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5290(2) 1.1912(3) 0.61404(10) 0.0273(6) Uani 1 1 d . . . . .
H38 H 0.560693 1.272093 0.620097 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4271(2) 1.1746(3) 0.62217(10) 0.0289(7) Uani 1 1 d . . . . .
H39 H 0.389003 1.244598 0.633489 0.035 Uiso 1 1 calc R U . . .
C40 C 0.3812(2) 1.0560(3) 0.61373(9) 0.0240(6) Uani 1 1 d . . . . .
H40 H 0.312043 1.044866 0.620007 0.029 Uiso 1 1 calc R U . . .
O1S O 0.6627(2) 0.7897(3) 0.77310(11) 0.0622(8) Uani 1 1 d . . . . .
C2S C 0.6502(4) 0.9142(6) 0.70507(17) 0.0866(18) Uani 1 1 d . . . . .
H2SA H 0.686445 0.981127 0.722399 0.130 Uiso 1 1 calc R U . . .
H2SB H 0.602588 0.955377 0.683747 0.130 Uiso 1 1 calc R U . . .
H2SC H 0.698453 0.861972 0.688725 0.130 Uiso 1 1 calc R U . . .
C3S C 0.5951(4) 0.8307(5) 0.73552(18) 0.0690(14) Uani 1 1 d . . . . .
H3SA H 0.569311 0.753519 0.719135 0.083 Uiso 1 1 calc R U . . .
H3SB H 0.536832 0.878350 0.747191 0.083 Uiso 1 1 calc R U . . .
C4S C 0.6098(5) 0.7042(7) 0.8021(2) 0.098(2) Uani 1 1 d . . . . .
H4SA H 0.548359 0.748353 0.812143 0.118 Uiso 1 1 calc R U . . .
H4SB H 0.588316 0.626387 0.784895 0.118 Uiso 1 1 calc R U . . .
C5S C 0.6672(5) 0.6655(6) 0.83944(19) 0.095(2) Uani 1 1 d . . . . .
H5SA H 0.628610 0.603894 0.857007 0.142 Uiso 1 1 calc R U . . .
H5SB H 0.684363 0.741341 0.857883 0.142 Uiso 1 1 calc R U . . .
H5SC H 0.729191 0.623953 0.829772 0.142 Uiso 1 1 calc R U . . .
O2S O -0.2874(2) 0.4558(3) 0.67659(12) 0.0668(9) Uani 1 1 d . . . . .
H2S H -0.255073 0.397982 0.690619 0.100 Uiso 1 1 calc R U . . .
C1S C -0.2299(3) 0.5684(5) 0.67543(17) 0.0671(13) Uani 1 1 d . . . . .
H1SA H -0.259557 0.628107 0.653175 0.101 Uiso 1 1 calc R U . . .
H1SB H -0.161047 0.546677 0.667302 0.101 Uiso 1 1 calc R U . . .
H1SC H -0.228610 0.609566 0.704994 0.101 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 2.4177(6) . ?
Ru1 Cl2 2.4075(6) . ?
Ru1 P1 2.2890(6) . ?
Ru1 P2 2.2886(7) . ?
Ru1 N1 2.094(2) . ?
Ru1 N2 2.095(2) . ?
P1 C6 1.842(3) . ?
P1 C12 1.838(3) . ?
P1 C13 1.844(3) . ?
P2 C28 1.839(3) . ?
P2 C29 1.843(3) . ?
P2 C35 1.840(3) . ?
N1 C21 1.474(3) . ?
N1 C22 1.278(3) . ?
N2 C19 1.276(3) . ?
N2 C20 1.478(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C1 C6 1.412(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C7 C12 1.400(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(4) . ?
C13 C14 1.398(4) . ?
C13 C18 1.413(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(4) . ?
C18 C19 1.462(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.514(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.467(4) . ?
C23 C24 1.405(4) . ?
C23 C28 1.408(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C29 C30 1.399(4) . ?
C29 C34 1.398(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(4) . ?
C35 C40 1.392(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(4) . ?
C40 H40 0.9500 . ?
O1S C3S 1.477(5) . ?
O1S C4S 1.437(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S C3S 1.467(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.390(8) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C1S 1.392(5) . ?
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
Cl2 Ru1 Cl1 170.68(2) . . ?
P1 Ru1 Cl1 98.16(2) . . ?
P1 Ru1 Cl2 89.05(2) . . ?
P2 Ru1 Cl1 89.39(2) . . ?
P2 Ru1 Cl2 95.10(2) . . ?
P2 Ru1 P1 100.69(2) . . ?
N1 Ru1 Cl1 84.07(6) . . ?
N1 Ru1 Cl2 87.88(6) . . ?
N1 Ru1 P1 170.64(6) . . ?
N1 Ru1 P2 88.40(6) . . ?
N1 Ru1 N2 81.09(8) . . ?
N2 Ru1 Cl1 89.24(6) . . ?
N2 Ru1 Cl2 84.86(6) . . ?
N2 Ru1 P1 89.82(6) . . ?
N2 Ru1 P2 169.49(6) . . ?
C6 P1 Ru1 118.68(9) . . ?
C6 P1 C13 96.17(12) . . ?
C12 P1 Ru1 117.00(8) . . ?
C12 P1 C6 109.00(12) . . ?
C12 P1 C13 99.83(12) . . ?
C13 P1 Ru1 112.60(8) . . ?
C28 P2 Ru1 111.11(8) . . ?
C28 P2 C29 102.07(11) . . ?
C28 P2 C35 101.11(11) . . ?
C29 P2 Ru1 119.52(9) . . ?
C35 P2 Ru1 118.87(8) . . ?
C35 P2 C29 101.43(12) . . ?
C21 N1 Ru1 109.39(15) . . ?
C22 N1 Ru1 133.27(18) . . ?
C22 N1 C21 116.8(2) . . ?
C19 N2 Ru1 133.16(19) . . ?
C19 N2 C20 116.5(2) . . ?
C20 N2 Ru1 109.37(16) . . ?
C2 C1 H1 119.2 . . ?
C2 C1 C6 121.6(3) . . ?
C6 C1 H1 119.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 P1 113.19(19) . . ?
C5 C6 P1 128.7(2) . . ?
C5 C6 C1 118.1(3) . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C12 120.1(3) . . ?
C12 C7 H7 120.0 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 P1 123.0(2) . . ?
C7 C12 C11 118.6(3) . . ?
C11 C12 P1 117.9(2) . . ?
C14 C13 P1 118.4(2) . . ?
C14 C13 C18 117.9(2) . . ?
C18 C13 P1 123.51(19) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.3(3) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C19 126.4(2) . . ?
C17 C18 C13 119.3(2) . . ?
C17 C18 C19 114.3(2) . . ?
N2 C19 C18 128.7(2) . . ?
N2 C19 H19 115.6 . . ?
C18 C19 H19 115.6 . . ?
N2 C20 H20A 110.3 . . ?
N2 C20 H20B 110.3 . . ?
N2 C20 C21 106.9(2) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
N1 C21 C20 107.0(2) . . ?
N1 C21 H21A 110.3 . . ?
N1 C21 H21B 110.3 . . ?
C20 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
N1 C22 H22 116.1 . . ?
N1 C22 C23 127.8(2) . . ?
C23 C22 H22 116.1 . . ?
C24 C23 C22 114.2(2) . . ?
C24 C23 C28 119.1(2) . . ?
C28 C23 C22 126.7(2) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(2) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(2) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 P2 121.21(19) . . ?
C27 C28 P2 120.08(19) . . ?
C27 C28 C23 118.5(2) . . ?
C30 C29 P2 117.7(2) . . ?
C34 C29 P2 123.0(2) . . ?
C34 C29 C30 119.3(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 P2 123.3(2) . . ?
C40 C35 P2 118.2(2) . . ?
C40 C35 C36 118.4(2) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
C4S O1S C3S 109.6(4) . . ?
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 . . ?
O1S C3S H3SA 109.7 . . ?
O1S C3S H3SB 109.7 . . ?
C2S C3S O1S 109.6(4) . . ?
C2S C3S H3SA 109.7 . . ?
C2S C3S H3SB 109.7 . . ?
H3SA C3S H3SB 108.2 . . ?
O1S C4S H4SA 108.9 . . ?
O1S C4S H4SB 108.9 . . ?
H4SA C4S H4SB 107.8 . . ?
C5S C4S O1S 113.2(5) . . ?
C5S C4S H4SA 108.9 . . ?
C5S C4S H4SB 108.9 . . ?
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 . . ?
C1S O2S H2S 109.5 . . ?
O2S C1S H1SA 109.5 . . ?
O2S C1S H1SB 109.5 . . ?
O2S 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 C6 C1 51.5(2) . . . . ?
Ru1 P1 C6 C5 -132.0(2) . . . . ?
Ru1 P1 C12 C7 91.9(2) . . . . ?
Ru1 P1 C12 C11 -80.1(2) . . . . ?
Ru1 P1 C13 C14 167.08(18) . . . . ?
Ru1 P1 C13 C18 -17.4(2) . . . . ?
Ru1 P2 C28 C23 -32.8(2) . . . . ?
Ru1 P2 C28 C27 152.09(18) . . . . ?
Ru1 P2 C29 C30 -36.2(2) . . . . ?
Ru1 P2 C29 C34 141.1(2) . . . . ?
Ru1 P2 C35 C36 120.8(2) . . . . ?
Ru1 P2 C35 C40 -63.2(2) . . . . ?
Ru1 N1 C21 C20 43.0(2) . . . . ?
Ru1 N1 C22 C23 3.6(5) . . . . ?
Ru1 N2 C19 C18 13.4(4) . . . . ?
Ru1 N2 C20 C21 42.3(2) . . . . ?
P1 C13 C14 C15 178.3(2) . . . . ?
P1 C13 C18 C17 -177.8(2) . . . . ?
P1 C13 C18 C19 0.4(4) . . . . ?
P2 C29 C30 C31 176.7(2) . . . . ?
P2 C29 C34 C33 -175.9(2) . . . . ?
P2 C35 C36 C37 176.6(2) . . . . ?
P2 C35 C40 C39 -175.4(2) . . . . ?
N1 C22 C23 C24 -166.7(3) . . . . ?
N1 C22 C23 C28 11.1(5) . . . . ?
N2 C20 C21 N1 -56.3(3) . . . . ?
C1 C2 C3 C4 -2.9(6) . . . . ?
C2 C1 C6 P1 178.4(3) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C4 C5 C6 P1 -179.3(2) . . . . ?
C4 C5 C6 C1 -2.9(5) . . . . ?
C6 P1 C12 C7 -46.3(3) . . . . ?
C6 P1 C12 C11 141.8(2) . . . . ?
C6 P1 C13 C14 -68.3(2) . . . . ?
C6 P1 C13 C18 107.2(2) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C8 C7 C12 P1 -171.7(2) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 P1 171.2(2) . . . . ?
C10 C11 C12 C7 -1.1(4) . . . . ?
C12 P1 C6 C1 -171.1(2) . . . . ?
C12 P1 C6 C5 5.4(3) . . . . ?
C12 P1 C13 C14 42.2(2) . . . . ?
C12 P1 C13 C18 -142.2(2) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
C13 P1 C6 C1 -68.5(2) . . . . ?
C13 P1 C6 C5 108.1(3) . . . . ?
C13 P1 C12 C7 -146.4(2) . . . . ?
C13 P1 C12 C11 41.7(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C13 C18 C19 N2 4.8(5) . . . . ?
C14 C13 C18 C17 -2.2(4) . . . . ?
C14 C13 C18 C19 176.0(3) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C16 C17 C18 C19 -178.1(3) . . . . ?
C17 C18 C19 N2 -176.9(3) . . . . ?
C18 C13 C14 C15 2.6(4) . . . . ?
C19 N2 C20 C21 -127.9(2) . . . . ?
C20 N2 C19 C18 -179.2(3) . . . . ?
C21 N1 C22 C23 174.0(3) . . . . ?
C22 N1 C21 C20 -129.6(2) . . . . ?
C22 C23 C24 C25 175.9(3) . . . . ?
C22 C23 C28 P2 8.2(4) . . . . ?
C22 C23 C28 C27 -176.7(2) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C24 C23 C28 P2 -174.1(2) . . . . ?
C24 C23 C28 C27 1.1(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C28 -1.5(4) . . . . ?
C26 C27 C28 P2 175.9(2) . . . . ?
C26 C27 C28 C23 0.7(4) . . . . ?
C28 P2 C29 C30 86.8(2) . . . . ?
C28 P2 C29 C34 -95.9(2) . . . . ?
C28 P2 C35 C36 -1.1(2) . . . . ?
C28 P2 C35 C40 174.9(2) . . . . ?
C28 C23 C24 C25 -2.1(4) . . . . ?
C29 P2 C28 C23 -161.3(2) . . . . ?
C29 P2 C28 C27 23.6(2) . . . . ?
C29 P2 C35 C36 -106.0(2) . . . . ?
C29 P2 C35 C40 70.0(2) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C30 C29 C34 C33 1.3(4) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C29 -0.7(4) . . . . ?
C34 C29 C30 C31 -0.7(4) . . . . ?
C35 P2 C28 C23 94.3(2) . . . . ?
C35 P2 C28 C27 -80.8(2) . . . . ?
C35 P2 C29 C30 -169.1(2) . . . . ?
C35 P2 C29 C34 8.2(3) . . . . ?
C35 C36 C37 C38 -1.4(4) . . . . ?
C36 C35 C40 C39 0.8(4) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C38 C39 C40 C35 -1.4(5) . . . . ?
C40 C35 C36 C37 0.6(4) . . . . ?
C3S O1S C4S C5S -177.4(6) . . . . ?
C4S O1S C3S C2S -178.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
