# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_20jana_0m
_database_code_depnum_ccdc_archive 'CCDC 2103768'
loop_
_audit_author_name
_audit_author_address
'KASTURI GANGULI'
;INDIAN INSTITUTE OF TECHNOLOGY KANPUR
India
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-02
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H42 Cl N3 P2 Ru'
_chemical_formula_sum            'C56 H42 Cl N3 P2 Ru'
_chemical_formula_weight         955.38
_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                   13.390(2)
_cell_length_b                   22.927(4)
_cell_length_c                   16.646(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.647(5)
_cell_angle_gamma                90
_cell_volume                     5038.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.328
_cell_measurement_theta_min      2.636
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75666
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.636
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7336
_reflns_number_total             12498
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         12498
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0934P)²+5.2220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.2058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C39: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C44, C43, C42, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C38(H38), C15(H15), C29(H29), C18(H18), C20(H20), C50(H50),
 C5(H5), C28(H28), C56(H56), C46(H46), C14(H14), C48(H48), C9(H9), C49(H49),
 C17(H17), C11(H11), C10(H10), C2(H2), C47(H47), C35(H35), C16(H16), C37(H37),
 C4(H4), C12(H12), C54(H54), C34(H34), C3(H3), C25(H25), C36(H36), C24(H24),
 C55(H55), C22(H22), C52(H52), C53(H53), C23(H23), C44(H44), C43(H43), C42(H42),
  C41(H41), C40(H40)
4.b Fitted hexagon refined as free rotating group:
 C44(C43,C42,C41,C40,C39)
;
_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 0.32589(3) 0.29763(2) 0.21601(2) 0.02304(12) Uani 1 1 d . . . . .
Cl00 Cl 0.21495(9) 0.29087(5) 0.08230(7) 0.0289(3) Uani 1 1 d . . . . .
P2 P 0.27519(9) 0.20360(5) 0.24950(8) 0.0214(3) Uani 1 1 d . . . . .
P1 P 0.36292(10) 0.39327(5) 0.17925(8) 0.0240(3) Uani 1 1 d . . . . .
N2 N 0.4274(3) 0.30300(16) 0.3170(3) 0.0236(9) Uani 1 1 d . . . . .
N1 N 0.4628(3) 0.26440(16) 0.1750(2) 0.0251(9) Uani 1 1 d . . . . .
N3 N 0.3021(3) 0.34148(16) 0.3751(2) 0.0246(9) Uani 1 1 d . . . . .
C6 C 0.1116(4) 0.1306(2) 0.2645(3) 0.0277(11) Uani 1 1 d . . . . .
H6 H 0.161190 0.105363 0.290334 0.033 Uiso 1 1 calc R . . . .
C1 C 0.1398(3) 0.1845(2) 0.2377(3) 0.0229(10) Uani 1 1 d . . . . .
C32 C 0.5428(4) 0.2645(2) 0.2388(3) 0.0238(10) Uani 1 1 d . . . . .
C31 C 0.5237(4) 0.2855(2) 0.3152(3) 0.0243(10) Uani 1 1 d . . . . .
C8 C 0.3056(4) 0.1476(2) 0.1092(3) 0.0294(11) Uani 1 1 d . . . . .
H8 H 0.285697 0.183118 0.084795 0.035 Uiso 1 1 calc R . . . .
C7 C 0.3171(4) 0.1414(2) 0.1942(3) 0.0263(11) Uani 1 1 d . . . . .
C30 C 0.5999(4) 0.2879(2) 0.3835(3) 0.0309(12) Uani 1 1 d . . . . .
C38 C 0.4808(4) 0.2453(2) 0.1031(3) 0.0308(11) Uani 1 1 d . . . . .
H38 H 0.427476 0.244364 0.059394 0.037 Uiso 1 1 calc R . . . .
C13 C 0.3206(4) 0.1876(2) 0.3569(3) 0.0260(11) Uani 1 1 d . . . . .
C15 C 0.4627(4) 0.1685(2) 0.4649(3) 0.0339(12) Uani 1 1 d . . . . .
H15 H 0.530536 0.158645 0.480800 0.041 Uiso 1 1 calc R . . . .
C29 C 0.5718(4) 0.3091(2) 0.4563(3) 0.0325(12) Uani 1 1 d . . . . .
H29 H 0.619514 0.309988 0.503743 0.039 Uiso 1 1 calc R . . . .
C27 C 0.4024(4) 0.3253(2) 0.3859(3) 0.0251(10) Uani 1 1 d . . . . .
C18 C 0.2598(4) 0.1993(2) 0.4163(3) 0.0318(12) Uani 1 1 d . . . . .
H18 H 0.192791 0.210935 0.400701 0.038 Uiso 1 1 calc R . . . .
C20 C 0.1433(4) 0.3452(2) 0.3068(3) 0.0312(12) Uani 1 1 d . . . . .
H20 H 0.085841 0.342074 0.267054 0.037 Uiso 1 1 calc R . . . .
C50 C 0.2776(4) 0.4947(2) 0.1035(3) 0.0308(12) Uani 1 1 d . . . . .
H50 H 0.344150 0.505701 0.102409 0.037 Uiso 1 1 calc R . . . .
C45 C 0.2577(4) 0.4408(2) 0.1359(3) 0.0285(11) Uani 1 1 d . . . . .
C19 C 0.2387(4) 0.3296(2) 0.2960(3) 0.0289(11) Uani 1 1 d . . . . .
C5 C 0.0107(4) 0.1137(2) 0.2534(3) 0.0326(12) Uani 1 1 d . . . . .
H5 H -0.006770 0.077311 0.271496 0.039 Uiso 1 1 calc R . . . .
C28 C 0.4759(4) 0.3280(2) 0.4579(3) 0.0312(12) Uani 1 1 d . . . . .
H28 H 0.458647 0.342665 0.505821 0.037 Uiso 1 1 calc R . . . .
C56 C 0.3721(4) 0.4766(2) 0.3042(3) 0.0337(12) Uani 1 1 d . . . . .
H56 H 0.303863 0.483035 0.284359 0.040 Uiso 1 1 calc R . . . .
C51 C 0.4273(4) 0.4369(2) 0.2647(3) 0.0266(11) Uani 1 1 d . . . . .
C46 C 0.1573(4) 0.4246(2) 0.1358(3) 0.0313(12) Uani 1 1 d . . . . .
H46 H 0.142930 0.388547 0.156680 0.038 Uiso 1 1 calc R . . . .
C14 C 0.4223(4) 0.1731(2) 0.3832(3) 0.0320(12) Uani 1 1 d . . . . .
H14 H 0.463875 0.166520 0.344628 0.038 Uiso 1 1 calc R . . . .
C48 C 0.1003(4) 0.5160(2) 0.0736(3) 0.0361(13) Uani 1 1 d . . . . .
H48 H 0.047541 0.541133 0.053374 0.043 Uiso 1 1 calc R . . . .
C9 C 0.3245(4) 0.0997(2) 0.0614(4) 0.0373(13) Uani 1 1 d . . . . .
H9 H 0.315747 0.103607 0.005008 0.045 Uiso 1 1 calc R . . . .
C49 C 0.1984(4) 0.5324(2) 0.0726(3) 0.0351(13) Uani 1 1 d . . . . .
H49 H 0.212354 0.568457 0.051468 0.042 Uiso 1 1 calc R . . . .
C17 C 0.3007(5) 0.1934(2) 0.4985(3) 0.0377(13) Uani 1 1 d . . . . .
H17 H 0.259808 0.199621 0.537672 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3682(4) 0.0418(2) 0.1800(4) 0.0377(13) Uani 1 1 d . . . . .
H11 H 0.390393 0.006652 0.204460 0.045 Uiso 1 1 calc R . . . .
C10 C 0.3555(4) 0.0471(2) 0.0964(4) 0.0409(14) Uani 1 1 d . . . . .
H10 H 0.367783 0.015542 0.064249 0.049 Uiso 1 1 calc R . . . .
C33 C 0.6406(4) 0.2459(2) 0.2314(3) 0.0309(11) Uani 1 1 d . . . . .
C2 C 0.0652(4) 0.2213(2) 0.1990(3) 0.0330(12) Uani 1 1 d . . . . .
H2 H 0.083055 0.257485 0.180512 0.040 Uiso 1 1 calc R . . . .
C47 C 0.0791(4) 0.4619(2) 0.1048(3) 0.0345(12) Uani 1 1 d . . . . .
H47 H 0.012268 0.450757 0.104712 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6986(4) 0.2671(3) 0.3753(4) 0.0393(13) Uani 1 1 d . . . . .
H35 H 0.750029 0.267142 0.420443 0.047 Uiso 1 1 calc R . . . .
C21 C 0.1434(4) 0.3670(2) 0.3881(3) 0.0324(12) Uani 1 1 d . . . . .
C16 C 0.4021(5) 0.1784(2) 0.5229(3) 0.0392(14) Uani 1 1 d . . . . .
H16 H 0.428802 0.175169 0.578002 0.047 Uiso 1 1 calc R . . . .
C37 C 0.5757(5) 0.2266(2) 0.0905(4) 0.0399(14) Uani 1 1 d . . . . .
H37 H 0.585177 0.214442 0.039007 0.048 Uiso 1 1 calc R . . . .
C4 C -0.0634(4) 0.1507(2) 0.2157(3) 0.0356(13) Uani 1 1 d . . . . .
H4 H -0.131100 0.139737 0.209244 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3481(4) 0.0885(2) 0.2280(3) 0.0327(12) Uani 1 1 d . . . . .
H12 H 0.355782 0.083844 0.284172 0.039 Uiso 1 1 calc R . . . .
C26 C 0.2449(4) 0.3646(2) 0.4299(3) 0.0326(12) Uani 1 1 d . . . . .
C54 C 0.5219(5) 0.4984(3) 0.4023(4) 0.0459(16) Uani 1 1 d . . . . .
H54 H 0.553479 0.519700 0.447049 0.055 Uiso 1 1 calc R . . . .
C34 C 0.7182(4) 0.2472(3) 0.3024(4) 0.0404(14) Uani 1 1 d . . . . .
H34 H 0.782969 0.234158 0.298482 0.048 Uiso 1 1 calc R . . . .
C3 C -0.0367(4) 0.2048(2) 0.1872(4) 0.0399(14) Uani 1 1 d . . . . .
H3 H -0.086403 0.229679 0.160643 0.048 Uiso 1 1 calc R . . . .
C25 C 0.2718(4) 0.3852(2) 0.5097(3) 0.0352(12) Uani 1 1 d . . . . .
H25 H 0.338382 0.383813 0.536942 0.042 Uiso 1 1 calc R . . . .
C36 C 0.6553(4) 0.2261(2) 0.1541(4) 0.0378(13) Uani 1 1 d . . . . .
H36 H 0.718571 0.212875 0.146217 0.045 Uiso 1 1 calc R . . . .
C24 C 0.1943(5) 0.4078(2) 0.5463(4) 0.0427(15) Uani 1 1 d . . . . .
H24 H 0.209913 0.422341 0.599050 0.051 Uiso 1 1 calc R . . . .
C55 C 0.4194(5) 0.5063(3) 0.3727(3) 0.0459(15) Uani 1 1 d . . . . .
H55 H 0.381987 0.531868 0.399315 0.055 Uiso 1 1 calc R . . . .
C22 C 0.0681(4) 0.3892(2) 0.4287(4) 0.0410(14) Uani 1 1 d . . . . .
H22 H 0.000894 0.390250 0.403071 0.049 Uiso 1 1 calc R . . . .
C52 C 0.5292(4) 0.4283(2) 0.2971(3) 0.0376(13) Uani 1 1 d . . . . .
H52 H 0.566656 0.401391 0.272794 0.045 Uiso 1 1 calc R . . . .
C53 C 0.5758(5) 0.4591(3) 0.3651(4) 0.0449(16) Uani 1 1 d . . . . .
H53 H 0.644035 0.452981 0.385332 0.054 Uiso 1 1 calc R . . . .
C23 C 0.0951(5) 0.4095(2) 0.5073(4) 0.0426(15) Uani 1 1 d . . . . .
H23 H 0.045463 0.424501 0.534422 0.051 Uiso 1 1 calc R . . . .
C44 C 0.5327(3) 0.4318(2) 0.1069(2) 0.071(2) Uani 1 1 d . U . . .
H44 H 0.554464 0.453111 0.154131 0.085 Uiso 1 1 calc R . . . .
C43 C 0.5896(3) 0.4317(2) 0.0444(3) 0.093(3) Uani 1 1 d G U . . .
H43 H 0.649528 0.452931 0.049725 0.112 Uiso 1 1 calc R . . . .
C42 C 0.5571(3) 0.3998(2) -0.0262(2) 0.0588(19) Uani 1 1 d G U . . .
H42 H 0.595183 0.399698 -0.068015 0.071 Uiso 1 1 calc R . . . .
C41 C 0.4676(4) 0.36798(19) -0.0342(2) 0.072(3) Uani 1 1 d G U . . .
H41 H 0.445775 0.346645 -0.081350 0.086 Uiso 1 1 calc R . . . .
C40 C 0.4106(3) 0.36809(18) 0.0284(2) 0.069(2) Uani 1 1 d G U . . .
H40 H 0.350710 0.346824 0.023055 0.082 Uiso 1 1 calc R . . . .
C39 C 0.4432(3) 0.39999(17) 0.09894(19) 0.0306(11) Uani 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl00 2.4652(13) . ?
Ru1 P2 2.3550(13) . ?
Ru1 P1 2.3516(13) . ?
Ru1 N2 1.981(4) . ?
Ru1 N1 2.198(4) . ?
Ru1 C19 2.049(5) . ?
P2 C1 1.844(5) . ?
P2 C7 1.836(5) . ?
P2 C13 1.827(5) . ?
P1 C45 1.831(5) . ?
P1 C51 1.832(5) . ?
P1 C39 1.857(3) . ?
N2 C31 1.356(6) . ?
N2 C27 1.348(6) . ?
N1 C32 1.376(6) . ?
N1 C38 1.334(6) . ?
N3 C27 1.376(6) . ?
N3 C19 1.468(6) . ?
N3 C26 1.391(6) . ?
C6 H6 0.9300 . ?
C6 C1 1.386(7) . ?
C6 C5 1.388(7) . ?
C1 C2 1.382(7) . ?
C32 C31 1.423(7) . ?
C32 C33 1.402(7) . ?
C31 C30 1.395(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.404(7) . ?
C8 C9 1.404(7) . ?
C7 C12 1.370(7) . ?
C30 C29 1.413(7) . ?
C30 C35 1.434(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.389(8) . ?
C13 C18 1.407(7) . ?
C13 C14 1.399(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.381(7) . ?
C15 C16 1.381(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.360(7) . ?
C27 C28 1.418(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.367(7) . ?
C20 C21 1.442(7) . ?
C50 H50 0.9300 . ?
C50 C45 1.391(7) . ?
C50 C49 1.397(7) . ?
C45 C46 1.394(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(7) . ?
C28 H28 0.9300 . ?
C56 H56 0.9300 . ?
C56 C51 1.403(7) . ?
C56 C55 1.387(7) . ?
C51 C52 1.394(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(7) . ?
C14 H14 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.370(8) . ?
C48 C47 1.392(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(8) . ?
C49 H49 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.393(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.379(8) . ?
C11 C12 1.389(7) . ?
C10 H10 0.9300 . ?
C33 C34 1.437(8) . ?
C33 C36 1.409(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(7) . ?
C47 H47 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.363(8) . ?
C21 C26 1.420(8) . ?
C21 C22 1.401(7) . ?
C16 H16 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.370(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.395(7) . ?
C12 H12 0.9300 . ?
C26 C25 1.399(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.390(9) . ?
C54 C53 1.366(9) . ?
C34 H34 0.9300 . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.389(8) . ?
C36 H36 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.378(8) . ?
C55 H55 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.377(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.391(8) . ?
C53 H53 0.9300 . ?
C23 H23 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C44 C39 1.3900 . ?
C43 H43 0.9300 . ?
C43 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?

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
P2 Ru1 Cl00 90.12(4) . . ?
P1 Ru1 Cl00 86.86(4) . . ?
P1 Ru1 P2 175.48(5) . . ?
N2 Ru1 Cl00 173.87(12) . . ?
N2 Ru1 P2 92.29(11) . . ?
N2 Ru1 P1 91.05(11) . . ?
N2 Ru1 N1 78.23(16) . . ?
N2 Ru1 C19 79.10(18) . . ?
N1 Ru1 Cl00 96.04(11) . . ?
N1 Ru1 P2 92.57(10) . . ?
N1 Ru1 P1 91.09(10) . . ?
C19 Ru1 Cl00 106.65(15) . . ?
C19 Ru1 P2 87.47(14) . . ?
C19 Ru1 P1 90.18(14) . . ?
C19 Ru1 N1 157.31(18) . . ?
C1 P2 Ru1 120.67(16) . . ?
C7 P2 Ru1 117.90(16) . . ?
C7 P2 C1 98.0(2) . . ?
C13 P2 Ru1 110.73(15) . . ?
C13 P2 C1 102.5(2) . . ?
C13 P2 C7 104.8(2) . . ?
C45 P1 Ru1 118.42(17) . . ?
C45 P1 C51 102.2(2) . . ?
C45 P1 C39 99.6(2) . . ?
C51 P1 Ru1 113.51(16) . . ?
C51 P1 C39 105.1(2) . . ?
C39 P1 Ru1 115.94(13) . . ?
C31 N2 Ru1 118.9(3) . . ?
C27 N2 Ru1 120.9(3) . . ?
C27 N2 C31 120.2(4) . . ?
C32 N1 Ru1 109.9(3) . . ?
C38 N1 Ru1 132.7(4) . . ?
C38 N1 C32 117.3(4) . . ?
C27 N3 C19 118.2(4) . . ?
C27 N3 C26 130.6(4) . . ?
C26 N3 C19 111.1(4) . . ?
C1 C6 H6 119.4 . . ?
C1 C6 C5 121.1(5) . . ?
C5 C6 H6 119.4 . . ?
C6 C1 P2 119.6(4) . . ?
C2 C1 P2 121.7(4) . . ?
C2 C1 C6 118.7(5) . . ?
N1 C32 C31 117.2(4) . . ?
N1 C32 C33 123.3(5) . . ?
C33 C32 C31 119.5(5) . . ?
N2 C31 C32 115.7(4) . . ?
N2 C31 C30 122.6(5) . . ?
C30 C31 C32 121.7(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.5(5) . . ?
C8 C7 P2 115.8(4) . . ?
C12 C7 P2 125.3(4) . . ?
C12 C7 C8 118.5(5) . . ?
C31 C30 C29 116.7(5) . . ?
C31 C30 C35 118.0(5) . . ?
C29 C30 C35 125.3(5) . . ?
N1 C38 H38 118.5 . . ?
N1 C38 C37 122.9(5) . . ?
C37 C38 H38 118.5 . . ?
C18 C13 P2 120.8(4) . . ?
C14 C13 P2 120.0(4) . . ?
C14 C13 C18 118.3(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.8(5) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.0(5) . . ?
C28 C29 H29 119.5 . . ?
N2 C27 N3 111.5(4) . . ?
N2 C27 C28 120.0(4) . . ?
N3 C27 C28 128.5(5) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.5(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C20 H20 124.5 . . ?
C19 C20 C21 111.1(5) . . ?
C21 C20 H20 124.5 . . ?
C45 C50 H50 119.7 . . ?
C45 C50 C49 120.6(5) . . ?
C49 C50 H50 119.7 . . ?
C50 C45 P1 119.8(4) . . ?
C50 C45 C46 118.9(5) . . ?
C46 C45 P1 121.3(4) . . ?
N3 C19 Ru1 110.0(3) . . ?
C20 C19 Ru1 145.7(4) . . ?
C20 C19 N3 104.3(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C51 120.0(6) . . ?
C56 C51 P1 120.1(4) . . ?
C52 C51 P1 121.7(4) . . ?
C52 C51 C56 117.9(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C49 C48 H48 119.8 . . ?
C49 C48 C47 120.3(5) . . ?
C47 C48 H48 119.8 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.5 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.7(5) . . ?
C48 C49 H49 120.1 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.5 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C32 C33 C34 118.6(5) . . ?
C32 C33 C36 117.0(5) . . ?
C36 C33 C34 124.4(5) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C46 C47 C48 120.0(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C26 C21 C20 107.3(4) . . ?
C22 C21 C20 133.7(5) . . ?
C22 C21 C26 118.9(5) . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 119.9(5) . . ?
C36 C37 H37 120.0 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C7 C12 C11 121.3(5) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N3 C26 C21 106.3(5) . . ?
N3 C26 C25 131.9(5) . . ?
C25 C26 C21 121.8(5) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.3(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(5) . . ?
C35 C34 H34 119.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C26 C25 H25 121.7 . . ?
C24 C25 C26 116.7(5) . . ?
C24 C25 H25 121.7 . . ?
C33 C36 H36 120.2 . . ?
C37 C36 C33 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C25 C24 H24 118.8 . . ?
C23 C24 C25 122.4(6) . . ?
C23 C24 H24 118.8 . . ?
C56 C55 C54 121.0(6) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(6) . . ?
C23 C22 H22 120.5 . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.3(6) . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 120.3(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.5 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C39 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C44 C39 P1 124.6(2) . . ?
C40 C39 P1 115.3(2) . . ?
C40 C39 C44 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.158 0.468 0.236 267.4 1.2 H2O
2 0.158 0.532 0.764 267.4 1.0 H2O
3 0.342 0.032 0.736 267.4 1.2 H2O
4 0.658 0.968 0.264 267.4 1.0 H2O

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_18sepa
_database_code_depnum_ccdc_archive 'CCDC 1966587'
loop_
_audit_author_name
_audit_author_address
'KASTURI GANGULI'
;INDIAN INSTITUTE OF TECHNOLOGY KANPUR
India
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H44 Cl N3 O P2 Ru'
_chemical_formula_sum            'C57 H44 Cl N3 O P2 Ru'
_chemical_formula_weight         985.41
_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                   13.9682(12)
_cell_length_b                   22.876(2)
_cell_length_c                   16.6453(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.007(2)
_cell_angle_gamma                90
_cell_volume                     5221.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1634 before and 0.0795 after correction.
The Ratio of minimum to maximum transmission is 0.6948.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58738
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.764
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7010
_reflns_number_total             9167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.060
_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)+(0.0877P)²+16.9399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00M(H00M),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C013(H013), C014(H014),
 C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01D(H01D), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V)
2.b Idealised Me refined as rotating group:
 C01Y(H01C,H01E,H01T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.32626(3) 0.70400(2) 0.71124(2) 0.02278(15) Uani 1 1 d . . . . .
Cl02 Cl 0.21383(10) 0.70874(5) 0.57797(8) 0.0307(3) Uani 1 1 d . . . . .
P03 P 0.36755(10) 0.60917(5) 0.67505(8) 0.0222(3) Uani 1 1 d . . . . .
P04 P 0.27037(10) 0.79534(5) 0.74890(8) 0.0237(3) Uani 1 1 d . . . . .
N007 N 0.4296(3) 0.70094(16) 0.8107(3) 0.0260(10) Uani 1 1 d . . . . .
N008 N 0.4499(3) 0.74398(18) 0.6679(3) 0.0329(11) Uani 1 1 d . . . . .
N009 N 0.3166(3) 0.65850(17) 0.8717(3) 0.0287(10) Uani 1 1 d . . . . .
C00B C 0.1097(4) 0.8650(2) 0.7625(3) 0.0299(12) Uani 1 1 d . . . . .
H00B H 0.156366 0.891714 0.787271 0.036 Uiso 1 1 calc R . . . .
C00C C 0.2141(4) 0.4673(2) 0.5678(3) 0.0353(13) Uani 1 1 d . . . . .
H00C H 0.228662 0.431271 0.547016 0.042 Uiso 1 1 calc R . . . .
C00D C 0.5733(5) 0.6965(2) 0.9487(3) 0.0371(14) Uani 1 1 d . . . . .
H00D H 0.621228 0.695602 0.995888 0.045 Uiso 1 1 calc R . . . .
C00E C 0.1395(4) 0.8117(2) 0.7369(3) 0.0267(11) Uani 1 1 d . . . . .
C00F C 0.0124(4) 0.8795(2) 0.7521(3) 0.0342(13) Uani 1 1 d . . . . .
H00F H -0.005736 0.915720 0.769763 0.041 Uiso 1 1 calc R . . . .
C00G C 0.1187(4) 0.4830(2) 0.5660(3) 0.0325(12) Uani 1 1 d . . . . .
H00G H 0.068552 0.457655 0.543606 0.039 Uiso 1 1 calc R . . . .
C00H C 0.5965(4) 0.7198(2) 0.8778(4) 0.0389(14) Uani 1 1 d . . . . .
O00I O 0.0526(4) 0.5622(2) 1.0429(3) 0.0612(13) Uani 1 1 d . . . . .
C00J C 0.2678(4) 0.5597(2) 0.6321(3) 0.0259(11) Uani 1 1 d . . . . .
C00K C 0.4103(4) 0.6772(2) 0.8803(3) 0.0302(12) Uani 1 1 d . . . . .
C00L C 0.4346(4) 0.5674(2) 0.7617(3) 0.0252(11) Uani 1 1 d . . . . .
C00M C 0.4842(4) 0.6750(2) 0.9519(3) 0.0363(13) Uani 1 1 d . . . . .
H00M H 0.471387 0.659093 1.000129 0.044 Uiso 1 1 calc R . . . .
C00N C 0.5187(4) 0.7213(2) 0.8075(3) 0.0316(12) Uani 1 1 d . . . . .
C00O C 0.2885(4) 0.5053(2) 0.6006(3) 0.0277(11) Uani 1 1 d . . . . .
H00O H 0.353040 0.494676 0.601777 0.033 Uiso 1 1 calc R . . . .
C00P C 0.4438(4) 0.6030(2) 0.5964(3) 0.0294(12) Uani 1 1 d . . . . .
C00Q C 0.0969(4) 0.5366(2) 0.5975(3) 0.0332(13) Uani 1 1 d . . . . .
H00Q H 0.032415 0.547016 0.596774 0.040 Uiso 1 1 calc R . . . .
C00R C 0.1715(4) 0.5742(2) 0.6299(3) 0.0292(12) Uani 1 1 d . . . . .
H00R H 0.156482 0.610029 0.650810 0.035 Uiso 1 1 calc R . . . .
C00S C 0.2861(4) 0.8567(2) 0.6107(4) 0.0372(14) Uani 1 1 d . . . . .
H00S H 0.267006 0.821301 0.584992 0.045 Uiso 1 1 calc R . . . .
C00T C 0.5341(5) 0.5093(2) 0.8996(3) 0.0412(15) Uani 1 1 d . . . . .
H00T H 0.567536 0.489029 0.944832 0.049 Uiso 1 1 calc R . . . .
C00V C 0.5339(4) 0.5779(2) 0.7911(3) 0.0319(12) Uani 1 1 d . . . . .
H00V H 0.567249 0.604283 0.764065 0.038 Uiso 1 1 calc R . . . .
C00W C 0.3143(4) 0.8095(2) 0.8584(3) 0.0321(13) Uani 1 1 d . . . . .
C00X C 0.3871(4) 0.5279(2) 0.8039(3) 0.0337(13) Uani 1 1 d . . . . .
H00X H 0.321027 0.520536 0.785825 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.5208(4) 0.5655(2) 0.6001(3) 0.0345(13) Uani 1 1 d . . . . .
H00Y H 0.536500 0.540189 0.644394 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.5303(4) 0.7443(2) 0.7311(4) 0.0337(13) Uani 1 1 d . . . . .
C010 C 0.4119(5) 0.8265(2) 0.8854(4) 0.0409(15) Uani 1 1 d . . . . .
H010 H 0.451403 0.834338 0.847548 0.049 Uiso 1 1 calc R . . . .
C011 C -0.0572(4) 0.8412(3) 0.7161(4) 0.0410(14) Uani 1 1 d . . . . .
H011 H -0.122968 0.850472 0.710900 0.049 Uiso 1 1 calc R . . . .
C012 C 0.2516(4) 0.6681(2) 0.7938(3) 0.0296(12) Uani 1 1 d . . . . .
C013 C 0.4491(6) 0.8314(2) 0.9685(4) 0.054(2) Uani 1 1 d . . . . .
H013 H 0.514003 0.842007 0.986372 0.064 Uiso 1 1 calc R . . . .
C014 C 0.6863(5) 0.7440(3) 0.8665(4) 0.0468(16) Uani 1 1 d . . . . .
H014 H 0.738086 0.744932 0.910827 0.056 Uiso 1 1 calc R . . . .
C015 C 0.2956(5) 0.9053(3) 0.5644(4) 0.0480(16) Uani 1 1 d . . . . .
H015 H 0.282429 0.902792 0.507560 0.058 Uiso 1 1 calc R . . . .
C016 C 0.4369(5) 0.4996(2) 0.8721(4) 0.0418(15) Uani 1 1 d . . . . .
H016 H 0.403836 0.473476 0.899881 0.050 Uiso 1 1 calc R . . . .
C017 C 0.3048(4) 0.8600(2) 0.6962(3) 0.0312(12) Uani 1 1 d . . . . .
C018 C 0.5822(4) 0.5495(3) 0.8596(4) 0.0404(15) Uani 1 1 d . . . . .
H018 H 0.647852 0.557335 0.879226 0.048 Uiso 1 1 calc R . . . .
C019 C 0.4609(5) 0.7656(3) 0.5976(4) 0.0439(15) Uani 1 1 d . . . . .
H019 H 0.407703 0.765581 0.554416 0.053 Uiso 1 1 calc R . . . .
C01A C 0.3347(4) 0.9133(2) 0.7323(4) 0.0345(13) Uani 1 1 d . . . . .
H01A H 0.348127 0.916343 0.789043 0.041 Uiso 1 1 calc R . . . .
C01B C 0.4766(5) 0.6389(3) 0.4683(4) 0.0492(17) Uani 1 1 d . . . . .
H01B H 0.460906 0.663654 0.423399 0.059 Uiso 1 1 calc R . . . .
C01C C 0.2650(5) 0.6341(2) 0.9284(3) 0.0341(13) Uani 1 1 d . . . . .
C01D C 0.3245(5) 0.9578(3) 0.6016(5) 0.0525(18) Uani 1 1 d . . . . .
H01D H 0.330377 0.990648 0.570045 0.063 Uiso 1 1 calc R . . . .
C01E C 0.1667(4) 0.6293(2) 0.8874(4) 0.0367(14) Uani 1 1 d . . . . .
C01F C 0.2939(5) 0.6148(2) 1.0077(4) 0.0423(15) Uani 1 1 d . . . . .
H01F H 0.358389 0.617867 1.034873 0.051 Uiso 1 1 calc R . . . .
C01G C 0.2575(5) 0.7981(2) 0.9154(4) 0.0407(15) Uani 1 1 d . . . . .
H01G H 0.192893 0.786628 0.898493 0.049 Uiso 1 1 calc R . . . .
C01H C 0.5544(5) 0.6016(3) 0.4743(4) 0.0444(15) Uani 1 1 d . . . . .
H01H H 0.592444 0.601688 0.434143 0.053 Uiso 1 1 calc R . . . .
C01I C 0.1621(4) 0.6502(2) 0.8054(4) 0.0354(13) Uani 1 1 d . . . . .
H01I H 0.105600 0.651439 0.765456 0.043 Uiso 1 1 calc R . . . .
C01J C 0.0687(4) 0.7728(3) 0.6988(4) 0.0402(15) Uani 1 1 d . . . . .
H01J H 0.086569 0.736527 0.681170 0.048 Uiso 1 1 calc R . . . .
C01K C 0.4213(5) 0.6396(3) 0.5290(3) 0.0398(14) Uani 1 1 d . . . . .
H01K H 0.368457 0.664903 0.524588 0.048 Uiso 1 1 calc R . . . .
C01L C 0.2214(5) 0.5899(2) 1.0464(4) 0.0428(15) Uani 1 1 d . . . . .
H01L H 0.238707 0.575916 1.099655 0.051 Uiso 1 1 calc R . . . .
C01M C 0.3448(4) 0.9616(3) 0.6856(4) 0.0421(15) Uani 1 1 d . . . . .
H01M H 0.365330 0.996958 0.710776 0.051 Uiso 1 1 calc R . . . .
C01N C 0.6997(5) 0.7655(3) 0.7946(4) 0.0495(17) Uani 1 1 d . . . . .
H01N H 0.761030 0.779455 0.790103 0.059 Uiso 1 1 calc R . . . .
C01O C -0.0296(5) 0.7886(3) 0.6874(4) 0.0510(18) Uani 1 1 d . . . . .
H01O H -0.076977 0.763323 0.660008 0.061 Uiso 1 1 calc R . . . .
C01P C 0.5499(6) 0.7891(3) 0.5844(4) 0.0555(19) Uani 1 1 d . . . . .
H01P H 0.555078 0.803701 0.533265 0.067 Uiso 1 1 calc R . . . .
C01Q C 0.3907(7) 0.8208(3) 1.0249(4) 0.061(2) Uani 1 1 d . . . . .
H01Q H 0.415379 0.825289 1.080504 0.073 Uiso 1 1 calc R . . . .
C01R C 0.5758(5) 0.5644(3) 0.5392(4) 0.0402(14) Uani 1 1 d . . . . .
H01R H 0.627508 0.538327 0.542614 0.048 Uiso 1 1 calc R . . . .
C01S C 0.2967(7) 0.8037(3) 0.9988(4) 0.057(2) Uani 1 1 d . . . . .
H01S H 0.257916 0.795639 1.037006 0.069 Uiso 1 1 calc R . . . .
C01T C 0.6215(5) 0.7678(3) 0.7239(4) 0.0455(16) Uani 1 1 d . . . . .
C01U C 0.6287(5) 0.7901(3) 0.6475(5) 0.0567(19) Uani 1 1 d . . . . .
H01U H 0.687495 0.805755 0.639266 0.068 Uiso 1 1 calc R . . . .
C01V C 0.0976(5) 0.6055(3) 0.9287(4) 0.0435(15) Uani 1 1 d . . . . .
H01V H 0.032419 0.602977 0.903083 0.052 Uiso 1 1 calc R . . . .
C01W C 0.1269(5) 0.5861(3) 1.0068(5) 0.0487(17) Uani 1 1 d . . . . .
C01Y C 0.0818(7) 0.5364(5) 1.1191(6) 0.094(3) Uani 1 1 d . . . . .
H01C H 0.126306 0.505068 1.114891 0.141 Uiso 1 1 calc GR . . . .
H01E H 0.025818 0.521307 1.137783 0.141 Uiso 1 1 calc GR . . . .
H01T H 0.113634 0.565012 1.157290 0.141 Uiso 1 1 calc GR . . . .


_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
Ru01 Cl02 2.4635(13) . ?
Ru01 P03 2.3526(12) . ?
Ru01 P04 2.3569(13) . ?
Ru01 N007 1.980(4) . ?
Ru01 N008 2.194(4) . ?
Ru01 C012 2.049(6) . ?
P03 C00J 1.831(5) . ?
P03 C00L 1.831(5) . ?
P03 C00P 1.844(6) . ?
P04 C00E 1.840(5) . ?
P04 C00W 1.838(5) . ?
P04 C017 1.831(6) . ?
N007 C00K 1.352(7) . ?
N007 C00N 1.339(7) . ?
N008 C00Z 1.385(7) . ?
N008 C019 1.307(7) . ?
N009 C00K 1.358(7) . ?
N009 C012 1.451(7) . ?
N009 C01C 1.407(7) . ?
C00B C00E 1.382(7) . ?
C00B C00F 1.377(8) . ?
C00C C00G 1.376(8) . ?
C00C C00O 1.386(7) . ?
C00D C00H 1.388(9) . ?
C00D C00M 1.348(9) . ?
C00E C01J 1.391(8) . ?
C00F C011 1.361(8) . ?
C00G C00Q 1.390(8) . ?
C00H C00N 1.438(8) . ?
C00H C014 1.415(9) . ?
O00I C01W 1.406(8) . ?
O00I C01Y 1.387(10) . ?
C00J C00O 1.402(7) . ?
C00J C00R 1.379(7) . ?
C00K C00M 1.421(8) . ?
C00L C00V 1.400(7) . ?
C00L C00X 1.389(7) . ?
C00N C00Z 1.414(8) . ?
C00P C00Y 1.368(8) . ?
C00P C01K 1.388(8) . ?
C00Q C00R 1.379(7) . ?
C00S C015 1.375(8) . ?
C00S C017 1.399(8) . ?
C00T C016 1.366(9) . ?
C00T C018 1.384(9) . ?
C00V C018 1.373(8) . ?
C00W C010 1.406(8) . ?
C00W C01G 1.373(9) . ?
C00X C016 1.375(8) . ?
C00Y C01R 1.384(8) . ?
C00Z C01T 1.409(8) . ?
C010 C013 1.387(8) . ?
C011 C01O 1.376(8) . ?
C012 C01I 1.363(8) . ?
C013 C01Q 1.378(11) . ?
C014 C01N 1.340(9) . ?
C015 C01D 1.375(9) . ?
C017 C01A 1.388(8) . ?
C019 C01P 1.409(10) . ?
C01A C01M 1.375(8) . ?
C01B C01H 1.369(9) . ?
C01B C01K 1.385(9) . ?
C01C C01E 1.416(9) . ?
C01C C01F 1.378(8) . ?
C01D C01M 1.374(9) . ?
C01E C01I 1.436(8) . ?
C01E C01V 1.398(8) . ?
C01F C01L 1.419(9) . ?
C01G C01S 1.398(9) . ?
C01H C01R 1.363(9) . ?
C01J C01O 1.397(8) . ?
C01L C01W 1.361(10) . ?
C01N C01T 1.445(9) . ?
C01P C01U 1.369(10) . ?
C01Q C01S 1.358(11) . ?
C01T C01U 1.392(10) . ?
C01V C01W 1.361(10) . ?

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
P03 Ru01 Cl02 87.44(4) . . ?
P03 Ru01 P04 174.53(5) . . ?
P04 Ru01 Cl02 90.80(4) . . ?
N007 Ru01 Cl02 173.02(13) . . ?
N007 Ru01 P03 90.36(11) . . ?
N007 Ru01 P04 91.97(11) . . ?
N007 Ru01 N008 78.22(18) . . ?
N007 Ru01 C012 78.92(19) . . ?
N008 Ru01 Cl02 95.28(13) . . ?
N008 Ru01 P03 93.07(12) . . ?
N008 Ru01 P04 92.25(12) . . ?
C012 Ru01 Cl02 107.65(15) . . ?
C012 Ru01 P03 89.02(14) . . ?
C012 Ru01 P04 86.58(14) . . ?
C012 Ru01 N008 157.1(2) . . ?
C00J P03 Ru01 117.65(17) . . ?
C00J P03 C00L 102.8(2) . . ?
C00J P03 C00P 100.1(2) . . ?
C00L P03 Ru01 113.14(15) . . ?
C00L P03 C00P 103.9(2) . . ?
C00P P03 Ru01 117.12(16) . . ?
C00E P04 Ru01 121.64(17) . . ?
C00W P04 Ru01 110.82(16) . . ?
C00W P04 C00E 102.1(3) . . ?
C017 P04 Ru01 117.26(18) . . ?
C017 P04 C00E 97.5(2) . . ?
C017 P04 C00W 105.3(3) . . ?
C00K N007 Ru01 119.8(4) . . ?
C00N N007 Ru01 119.3(4) . . ?
C00N N007 C00K 120.9(5) . . ?
C00Z N008 Ru01 109.1(3) . . ?
C019 N008 Ru01 133.4(4) . . ?
C019 N008 C00Z 117.4(5) . . ?
C00K N009 C012 118.2(4) . . ?
C00K N009 C01C 131.4(5) . . ?
C01C N009 C012 110.3(4) . . ?
C00F C00B C00E 121.4(5) . . ?
C00G C00C C00O 119.7(5) . . ?
C00M C00D C00H 122.7(5) . . ?
C00B C00E P04 119.9(4) . . ?
C00B C00E C01J 118.4(5) . . ?
C01J C00E P04 121.6(4) . . ?
C011 C00F C00B 120.4(5) . . ?
C00C C00G C00Q 120.2(5) . . ?
C00D C00H C00N 116.0(5) . . ?
C00D C00H C014 128.3(6) . . ?
C014 C00H C00N 115.7(6) . . ?
C01Y O00I C01W 116.3(6) . . ?
C00O C00J P03 119.9(4) . . ?
C00R C00J P03 121.9(4) . . ?
C00R C00J C00O 118.2(5) . . ?
N007 C00K N009 112.5(5) . . ?
N007 C00K C00M 120.0(5) . . ?
N009 C00K C00M 127.5(5) . . ?
C00V C00L P03 120.6(4) . . ?
C00X C00L P03 121.1(4) . . ?
C00X C00L C00V 118.1(5) . . ?
C00D C00M C00K 118.9(5) . . ?
N007 C00N C00H 121.5(5) . . ?
N007 C00N C00Z 115.6(5) . . ?
C00Z C00N C00H 122.8(5) . . ?
C00C C00O C00J 120.8(5) . . ?
C00Y C00P P03 124.9(4) . . ?
C00Y C00P C01K 118.0(5) . . ?
C01K C00P P03 117.1(4) . . ?
C00R C00Q C00G 119.7(5) . . ?
C00Q C00R C00J 121.4(5) . . ?
C015 C00S C017 120.5(5) . . ?
C016 C00T C018 119.3(5) . . ?
C018 C00V C00L 120.5(6) . . ?
C010 C00W P04 119.0(5) . . ?
C01G C00W P04 121.6(4) . . ?
C01G C00W C010 119.1(5) . . ?
C016 C00X C00L 120.6(6) . . ?
C00P C00Y C01R 121.4(5) . . ?
N008 C00Z C00N 117.7(5) . . ?
N008 C00Z C01T 123.6(5) . . ?
C01T C00Z C00N 118.6(5) . . ?
C013 C010 C00W 119.8(7) . . ?
C00F C011 C01O 119.4(6) . . ?
N009 C012 Ru01 110.4(4) . . ?
C01I C012 Ru01 144.3(4) . . ?
C01I C012 N009 105.2(5) . . ?
C01Q C013 C010 120.5(7) . . ?
C01N C014 C00H 122.8(6) . . ?
C00S C015 C01D 120.3(6) . . ?
C00T C016 C00X 120.9(6) . . ?
C00S C017 P04 115.4(4) . . ?
C01A C017 P04 125.9(4) . . ?
C01A C017 C00S 118.1(5) . . ?
C00V C018 C00T 120.5(6) . . ?
N008 C019 C01P 122.9(6) . . ?
C01M C01A C017 121.1(6) . . ?
C01H C01B C01K 120.0(6) . . ?
N009 C01C C01E 106.3(5) . . ?
C01F C01C N009 132.6(6) . . ?
C01F C01C C01E 121.1(6) . . ?
C01M C01D C015 120.0(6) . . ?
C01C C01E C01I 107.2(5) . . ?
C01V C01E C01C 119.4(6) . . ?
C01V C01E C01I 133.4(6) . . ?
C01C C01F C01L 117.4(6) . . ?
C00W C01G C01S 120.0(7) . . ?
C01R C01H C01B 119.9(6) . . ?
C012 C01I C01E 111.0(5) . . ?
C00E C01J C01O 119.4(5) . . ?
C01B C01K C00P 120.8(6) . . ?
C01W C01L C01F 121.1(6) . . ?
C01D C01M C01A 120.0(6) . . ?
C014 C01N C01T 121.8(6) . . ?
C011 C01O C01J 120.8(6) . . ?
C01U C01P C019 119.4(6) . . ?
C01S C01Q C013 119.7(6) . . ?
C01H C01R C00Y 120.0(6) . . ?
C01Q C01S C01G 121.1(8) . . ?
C00Z C01T C01N 118.2(6) . . ?
C01U C01T C00Z 116.2(6) . . ?
C01U C01T C01N 125.6(6) . . ?
C01P C01U C01T 120.5(6) . . ?
C01W C01V C01E 119.1(6) . . ?
C01L C01W O00I 123.0(6) . . ?
C01L C01W C01V 122.0(6) . . ?
C01V C01W O00I 115.0(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.166 0.452 0.277 275.7 94.7 CH2Cl2
2 -0.166 0.548 0.723 275.7 94.7 CH2Cl2
3 0.334 -0.048 0.223 275.7 94.7 CH2Cl2
4 0.666 0.048 0.777 275.7 94.6 CH2Cl2

_olex2_submission_special_instructions 'No special instructions were received'
