# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1993891'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Cl N2 O3 P Ru'
_chemical_formula_sum            'C30 H20 Cl N2 O3 P Ru'
_chemical_formula_weight         623.97

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9715(4)
_cell_length_b                   11.0618(4)
_cell_length_c                   12.8149(4)
_cell_angle_alpha                92.082(3)
_cell_angle_beta                 98.606(3)
_cell_angle_gamma                108.609(3)
_cell_volume                     1319.19(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7759
_cell_measurement_theta_min      3.6050
_cell_measurement_theta_max      29.0610

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.792
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15256
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.498
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4637
_reflns_number_gt                4309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+0.4731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4637
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.71587(2) 0.24301(2) 0.34599(2) 0.02364(6) Uani 1 1 d . . . . .
P1 P 0.59004(6) 0.30004(5) 0.20075(4) 0.02510(12) Uani 1 1 d . . . . .
Cl1 Cl 0.65337(6) 0.01955(5) 0.28500(5) 0.04126(15) Uani 1 1 d . . . . .
O2 O 0.8214(3) 0.51269(19) 0.44481(19) 0.0839(7) Uani 1 1 d . . . . .
C27 C 0.4306(3) 0.5594(3) 0.3210(2) 0.0537(7) Uani 1 1 d . . . . .
H27 H 0.362729 0.557919 0.363841 0.064 Uiso 1 1 calc R U . . .
O3 O 0.4513(2) 0.1687(2) 0.45026(16) 0.0696(6) Uani 1 1 d . . . . .
N1 N 0.88843(18) 0.20810(16) 0.45238(13) 0.0286(4) Uani 1 1 d . . . . .
C29 C 0.5547(2) 0.4485(2) 0.22846(17) 0.0301(5) Uani 1 1 d . . . . .
C21 C 0.1918(2) 0.0397(2) -0.02545(18) 0.0401(6) Uani 1 1 d . . . . .
H21 H 0.114321 -0.012508 -0.074178 0.048 Uiso 1 1 calc R U . . .
O1 O 1.1064(2) 0.2712(3) 0.25534(15) 0.0821(8) Uani 1 1 d . . . . .
C23 C 0.3149(2) 0.2405(2) 0.07722(19) 0.0429(6) Uani 1 1 d . . . . .
H23 H 0.318531 0.323253 0.097374 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2996(3) -0.0048(2) 0.01670(19) 0.0428(6) Uani 1 1 d . . . . .
H20 H 0.294939 -0.087846 -0.003455 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4245(2) 0.19607(19) 0.11930(16) 0.0274(5) Uani 1 1 d . . . . .
C8 C 1.1225(2) 0.1912(2) 0.45464(19) 0.0391(6) Uani 1 1 d . . . . .
H8 H 1.199806 0.200797 0.419402 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1992(3) 0.1615(3) 0.0048(2) 0.0479(6) Uani 1 1 d . . . . .
H22 H 0.126023 0.192005 -0.023347 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9496(2) 0.3276(2) 0.07774(18) 0.0371(5) Uani 1 1 d . . . . .
H17 H 1.039579 0.320341 0.099968 0.045 Uiso 1 1 calc R U . . .
N2 N 0.87835(18) 0.28102(16) 0.25403(13) 0.0276(4) Uani 1 1 d . . . . .
C6 C 1.0105(2) 0.1396(2) 0.60554(17) 0.0345(5) Uani 1 1 d . . . . .
C19 C 0.4149(2) 0.0721(2) 0.08866(18) 0.0388(6) Uani 1 1 d . . . . .
H19 H 0.487003 0.040247 0.116898 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8913(2) 0.1704(2) 0.55453(16) 0.0321(5) Uani 1 1 d . . . . .
C5 C 1.0068(3) 0.0951(3) 0.70758(19) 0.0485(6) Uani 1 1 d . . . . .
H5 H 1.083772 0.072940 0.741468 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6056(3) 0.6750(2) 0.2227(2) 0.0500(7) Uani 1 1 d . . . . .
H25 H 0.656291 0.751901 0.198717 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6847(3) 0.3542(2) 0.00764(17) 0.0384(5) Uani 1 1 d . . . . .
H14 H 0.595881 0.363323 -0.015776 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8525(2) 0.31325(19) 0.14906(16) 0.0275(5) Uani 1 1 d . . . . .
C7 C 1.1266(2) 0.1506(2) 0.55289(18) 0.0390(6) Uani 1 1 d . . . . .
H7 H 1.205563 0.130249 0.585153 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6304(3) 0.5635(2) 0.19349(19) 0.0388(6) Uani 1 1 d . . . . .
H24 H 0.697982 0.565732 0.150236 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7194(2) 0.32797(19) 0.11237(16) 0.0286(5) Uani 1 1 d . . . . .
C9 C 1.0015(2) 0.2187(2) 0.40611(17) 0.0305(5) Uani 1 1 d . . . . .
C16 C 0.9117(3) 0.3525(2) -0.02500(19) 0.0442(6) Uani 1 1 d . . . . .
H16 H 0.976391 0.360167 -0.071619 0.053 Uiso 1 1 calc R U . . .
C28 C 0.4540(3) 0.4473(2) 0.2923(2) 0.0428(6) Uani 1 1 d . . . . .
H28 H 0.401880 0.370624 0.315941 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7807(3) 0.3664(2) -0.06059(19) 0.0456(6) Uani 1 1 d . . . . .
H15 H 0.757575 0.383926 -0.130155 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7766(3) 0.1598(3) 0.60827(19) 0.0544(7) Uani 1 1 d . . . . .
H2 H 0.698821 0.182273 0.576392 0.065 Uiso 1 1 calc R U . . .
C10 C 0.9999(2) 0.2606(2) 0.29532(18) 0.0395(6) Uani 1 1 d . . . . .
C26 C 0.5070(3) 0.6730(2) 0.2867(2) 0.0512(7) Uani 1 1 d . . . . .
H26 H 0.491672 0.748495 0.306988 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7770(3) 0.1170(3) 0.7072(2) 0.0657(9) Uani 1 1 d . . . . .
H3 H 0.699387 0.109697 0.741618 0.079 Uiso 1 1 calc R U . . .
C1 C 0.7797(3) 0.4131(2) 0.40605(19) 0.0422(6) Uani 1 1 d . . . . .
C4 C 0.8933(3) 0.0842(3) 0.7562(2) 0.0614(8) Uani 1 1 d . . . . .
H4 H 0.892652 0.054623 0.823226 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5536(3) 0.1965(2) 0.41475(18) 0.0391(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.877(3) . ?
Ru1 C2 1.895(2) . ?
Ru1 N2 2.0889(16) . ?
Ru1 N1 2.1747(16) . ?
Ru1 P1 2.3083(5) . ?
Ru1 Cl1 2.4167(6) . ?
P1 C13 1.803(2) . ?
P1 C29 1.820(2) . ?
P1 C18 1.823(2) . ?
O2 C1 1.113(3) . ?
C27 C26 1.372(4) . ?
C27 C28 1.380(3) . ?
C27 H27 0.9300 . ?
O3 C2 1.136(3) . ?
N1 C9 1.326(3) . ?
N1 C30 1.387(3) . ?
C29 C28 1.385(3) . ?
C29 C24 1.385(3) . ?
C21 C22 1.364(3) . ?
C21 C20 1.368(3) . ?
C21 H21 0.9300 . ?
O1 C10 1.221(3) . ?
C23 C18 1.383(3) . ?
C23 C22 1.390(3) . ?
C23 H23 0.9300 . ?
C20 C19 1.377(3) . ?
C20 H20 0.9300 . ?
C18 C19 1.382(3) . ?
C8 C7 1.351(3) . ?
C8 C9 1.399(3) . ?
C8 H8 0.9300 . ?
C22 H22 0.9300 . ?
C17 C16 1.377(3) . ?
C17 C12 1.405(3) . ?
C17 H17 0.9300 . ?
N2 C10 1.338(3) . ?
N2 C12 1.412(3) . ?
C6 C7 1.399(3) . ?
C6 C30 1.413(3) . ?
C6 C5 1.416(3) . ?
C19 H19 0.9300 . ?
C30 C31 1.398(3) . ?
C5 C4 1.347(4) . ?
C5 H5 0.9300 . ?
C25 C26 1.367(4) . ?
C25 C24 1.383(3) . ?
C25 H25 0.9300 . ?
C14 C15 1.369(3) . ?
C14 C13 1.399(3) . ?
C14 H14 0.9300 . ?
C12 C13 1.402(3) . ?
C7 H7 0.9300 . ?
C24 H24 0.9300 . ?
C9 C10 1.509(3) . ?
C16 C15 1.376(3) . ?
C16 H16 0.9300 . ?
C28 H28 0.9300 . ?
C15 H15 0.9300 . ?
C31 C3 1.369(3) . ?
C31 H2 0.9300 . ?
C26 H26 0.9300 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 93.00(11) . . ?
C1 Ru1 N2 92.18(9) . . ?
C2 Ru1 N2 173.08(9) . . ?
C1 Ru1 N1 89.26(8) . . ?
C2 Ru1 N1 106.37(8) . . ?
N2 Ru1 N1 78.28(6) . . ?
C1 Ru1 P1 89.83(7) . . ?
C2 Ru1 P1 92.02(7) . . ?
N2 Ru1 P1 83.41(5) . . ?
N1 Ru1 P1 161.61(5) . . ?
C1 Ru1 Cl1 173.32(7) . . ?
C2 Ru1 Cl1 87.88(8) . . ?
N2 Ru1 Cl1 87.51(5) . . ?
N1 Ru1 Cl1 84.13(5) . . ?
P1 Ru1 Cl1 96.76(2) . . ?
C13 P1 C29 108.76(10) . . ?
C13 P1 C18 103.73(10) . . ?
C29 P1 C18 104.54(10) . . ?
C13 P1 Ru1 100.27(7) . . ?
C29 P1 Ru1 112.64(7) . . ?
C18 P1 Ru1 125.62(7) . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C9 N1 C30 118.46(17) . . ?
C9 N1 Ru1 111.78(13) . . ?
C30 N1 Ru1 129.63(14) . . ?
C28 C29 C24 119.0(2) . . ?
C28 C29 P1 118.30(16) . . ?
C24 C29 P1 122.63(17) . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C18 C23 C22 120.0(2) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C18 C23 118.5(2) . . ?
C19 C18 P1 118.65(16) . . ?
C23 C18 P1 122.43(17) . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C16 C17 C12 120.1(2) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C10 N2 C12 122.48(17) . . ?
C10 N2 Ru1 116.94(14) . . ?
C12 N2 Ru1 120.23(13) . . ?
C7 C6 C30 119.3(2) . . ?
C7 C6 C5 122.0(2) . . ?
C30 C6 C5 118.7(2) . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N1 C30 C31 121.16(19) . . ?
N1 C30 C6 120.10(19) . . ?
C31 C30 C6 118.7(2) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C13 C12 C17 117.73(19) . . ?
C13 C12 N2 117.88(18) . . ?
C17 C12 N2 124.35(19) . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C25 C24 C29 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C29 C24 H24 119.9 . . ?
C14 C13 C12 120.65(19) . . ?
C14 C13 P1 121.16(17) . . ?
C12 C13 P1 118.02(15) . . ?
N1 C9 C8 123.1(2) . . ?
N1 C9 C10 118.87(18) . . ?
C8 C9 C10 118.02(19) . . ?
C15 C16 C17 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C3 C31 C30 121.0(2) . . ?
C3 C31 H2 119.5 . . ?
C30 C31 H2 119.5 . . ?
O1 C10 N2 128.7(2) . . ?
O1 C10 C9 117.4(2) . . ?
N2 C10 C9 113.90(18) . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C31 C3 C4 120.1(3) . . ?
C31 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O2 C1 Ru1 177.1(2) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O3 C2 Ru1 175.9(2) . . ?

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
C13 P1 C29 C28 177.81(18) . . . . ?
C18 P1 C29 C28 67.50(19) . . . . ?
Ru1 P1 C29 C28 -71.98(19) . . . . ?
C13 P1 C29 C24 -6.1(2) . . . . ?
C18 P1 C29 C24 -116.40(19) . . . . ?
Ru1 P1 C29 C24 104.13(18) . . . . ?
C22 C21 C20 C19 -0.2(4) . . . . ?
C22 C23 C18 C19 -0.8(4) . . . . ?
C22 C23 C18 P1 171.76(19) . . . . ?
C13 P1 C18 C19 68.96(19) . . . . ?
C29 P1 C18 C19 -177.12(17) . . . . ?
Ru1 P1 C18 C19 -44.7(2) . . . . ?
C13 P1 C18 C23 -103.6(2) . . . . ?
C29 P1 C18 C23 10.3(2) . . . . ?
Ru1 P1 C18 C23 142.80(16) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C18 C23 C22 C21 0.2(4) . . . . ?
C21 C20 C19 C18 -0.4(4) . . . . ?
C23 C18 C19 C20 0.9(3) . . . . ?
P1 C18 C19 C20 -171.95(18) . . . . ?
C9 N1 C30 C31 178.8(2) . . . . ?
Ru1 N1 C30 C31 -5.8(3) . . . . ?
C9 N1 C30 C6 -2.3(3) . . . . ?
Ru1 N1 C30 C6 173.11(15) . . . . ?
C7 C6 C30 N1 1.5(3) . . . . ?
C5 C6 C30 N1 -176.7(2) . . . . ?
C7 C6 C30 C31 -179.6(2) . . . . ?
C5 C6 C30 C31 2.2(3) . . . . ?
C7 C6 C5 C4 -179.4(3) . . . . ?
C30 C6 C5 C4 -1.2(4) . . . . ?
C16 C17 C12 C13 -1.4(3) . . . . ?
C16 C17 C12 N2 176.5(2) . . . . ?
C10 N2 C12 C13 177.7(2) . . . . ?
Ru1 N2 C12 C13 4.7(2) . . . . ?
C10 N2 C12 C17 -0.2(3) . . . . ?
Ru1 N2 C12 C17 -173.25(16) . . . . ?
C9 C8 C7 C6 -1.5(4) . . . . ?
C30 C6 C7 C8 0.4(3) . . . . ?
C5 C6 C7 C8 178.6(2) . . . . ?
C26 C25 C24 C29 0.3(4) . . . . ?
C28 C29 C24 C25 0.4(3) . . . . ?
P1 C29 C24 C25 -175.72(19) . . . . ?
C15 C14 C13 C12 -0.3(3) . . . . ?
C15 C14 C13 P1 -175.48(18) . . . . ?
C17 C12 C13 C14 0.9(3) . . . . ?
N2 C12 C13 C14 -177.10(19) . . . . ?
C17 C12 C13 P1 176.28(16) . . . . ?
N2 C12 C13 P1 -1.8(3) . . . . ?
C29 P1 C13 C14 -67.7(2) . . . . ?
C18 P1 C13 C14 43.2(2) . . . . ?
Ru1 P1 C13 C14 173.96(17) . . . . ?
C29 P1 C13 C12 116.99(17) . . . . ?
C18 P1 C13 C12 -132.16(17) . . . . ?
Ru1 P1 C13 C12 -1.35(17) . . . . ?
C30 N1 C9 C8 1.3(3) . . . . ?
Ru1 N1 C9 C8 -174.92(18) . . . . ?
C30 N1 C9 C10 -179.56(19) . . . . ?
Ru1 N1 C9 C10 4.2(2) . . . . ?
C7 C8 C9 N1 0.6(4) . . . . ?
C7 C8 C9 C10 -178.5(2) . . . . ?
C12 C17 C16 C15 1.2(4) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C24 C29 C28 C27 -0.5(4) . . . . ?
P1 C29 C28 C27 175.8(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C17 C16 C15 C14 -0.5(4) . . . . ?
N1 C30 C31 C3 177.0(3) . . . . ?
C6 C30 C31 C3 -2.0(4) . . . . ?
C12 N2 C10 O1 3.8(4) . . . . ?
Ru1 N2 C10 O1 177.0(2) . . . . ?
C12 N2 C10 C9 -176.11(18) . . . . ?
Ru1 N2 C10 C9 -2.9(3) . . . . ?
N1 C9 C10 O1 179.0(2) . . . . ?
C8 C9 C10 O1 -1.8(4) . . . . ?
N1 C9 C10 N2 -1.1(3) . . . . ?
C8 C9 C10 N2 178.1(2) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C28 C27 C26 C25 0.8(4) . . . . ?
C30 C31 C3 C4 0.6(5) . . . . ?
C6 C5 C4 C3 -0.1(5) . . . . ?
C31 C3 C4 C5 0.4(5) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1993893'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cl N2 O3 P Ru'
_chemical_formula_sum            'C26 H22 Cl N2 O3 P Ru'
_chemical_formula_weight         577.94

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.3088(8)
_cell_length_b                   8.4872(4)
_cell_length_c                   32.8245(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.520(4)
_cell_angle_gamma                90
_cell_volume                     4997.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8658
_cell_measurement_theta_min      3.4320
_cell_measurement_theta_max      26.3560

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  XcaliburSapphire3
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31483
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_max         29.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4384
_reflns_number_gt                3679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+8.4524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4384
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.11377(2) 0.20984(3) 0.14946(2) 0.03318(10) Uani 1 1 d . . . . .
P1 P 0.18003(5) 0.12080(10) 0.10240(3) 0.0343(2) Uani 1 1 d . . . . .
Cl1 Cl 0.02426(6) 0.37889(13) 0.10663(3) 0.0606(3) Uani 1 1 d . . . . .
O1 O 0.23310(15) 0.0454(3) 0.26198(7) 0.0567(7) Uani 1 1 d . . . . .
N1 N 0.08328(16) 0.2749(3) 0.20683(9) 0.0421(7) Uani 1 1 d . . . . .
O3 O 0.18938(14) 0.4103(3) 0.16319(8) 0.0448(6) Uani 1 1 d . . . . .
O2 O 0.00395(17) -0.0489(4) 0.13010(9) 0.0759(10) Uani 1 1 d . . . . .
N2 N 0.19173(14) 0.0851(3) 0.19153(8) 0.0353(6) Uani 1 1 d . . . . .
C1 C 0.0481(2) 0.0485(5) 0.13786(11) 0.0462(9) Uani 1 1 d . . . . .
C12 C 0.2919(2) -0.1189(5) 0.20293(12) 0.0536(10) Uani 1 1 d . . . . .
H12 H 0.292371 -0.122591 0.231296 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1288(2) 0.2104(4) 0.23978(11) 0.0422(8) Uani 1 1 d . . . . .
C19 C 0.2387(2) 0.2691(4) 0.08506(10) 0.0427(9) Uani 1 1 d . . . . .
C9 C 0.2912(2) -0.1143(5) 0.11828(12) 0.0510(10) Uani 1 1 d . . . . .
H9 H 0.290180 -0.114105 0.089840 0.061 Uiso 1 1 calc R U . . .
C6 C 0.19011(19) 0.1041(4) 0.23173(10) 0.0397(8) Uani 1 1 d . . . . .
C7 C 0.24336(18) -0.0168(4) 0.17729(10) 0.0376(8) Uani 1 1 d . . . . .
C13 C 0.13881(19) 0.0083(4) 0.05614(10) 0.0405(8) Uani 1 1 d . . . . .
C4 C 0.1209(2) 0.2391(5) 0.28024(12) 0.0585(11) Uani 1 1 d . . . . .
H4 H 0.152873 0.193174 0.302654 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3159(2) 0.2585(5) 0.09214(13) 0.0579(11) Uani 1 1 d . . . . .
H20 H 0.339734 0.170785 0.105721 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0693(3) -0.2202(6) 0.02771(16) 0.0732(14) Uani 1 1 d . . . . .
H17 H 0.046988 -0.316045 0.031600 0.088 Uiso 1 1 calc R U . . .
C8 C 0.24328(18) -0.0155(4) 0.13465(10) 0.0368(8) Uani 1 1 d . . . . .
C18 C 0.1055(2) -0.1346(5) 0.06154(13) 0.0573(11) Uani 1 1 d . . . . .
H18 H 0.107430 -0.173275 0.088249 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3402(2) -0.2128(5) 0.14423(15) 0.0644(12) Uani 1 1 d . . . . .
H10 H 0.373060 -0.276860 0.133546 0.077 Uiso 1 1 calc R U . . .
C14 C 0.1365(2) 0.0619(6) 0.01637(12) 0.0620(11) Uani 1 1 d . . . . .
H14 H 0.159533 0.156459 0.012107 0.074 Uiso 1 1 calc R U . . .
C27 C 0.0292(2) 0.3719(5) 0.21323(13) 0.0610(11) Uani 1 1 d . . . . .
H1 H -0.002098 0.418111 0.190562 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3393(2) -0.2142(5) 0.18606(15) 0.0657(12) Uani 1 1 d . . . . .
H11 H 0.371565 -0.281284 0.203468 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0999(3) -0.0250(8) -0.01742(14) 0.0827(16) Uani 1 1 d . . . . .
H15 H 0.098289 0.011940 -0.044255 0.099 Uiso 1 1 calc R U . . .
C3 C 0.0643(3) 0.3374(7) 0.28633(15) 0.0788(15) Uani 1 1 d . . . . .
H3 H 0.057089 0.357978 0.313074 0.095 Uiso 1 1 calc R U . . .
C24 C 0.2049(2) 0.4025(5) 0.06542(12) 0.0578(11) Uani 1 1 d . . . . .
H24 H 0.153322 0.412868 0.060958 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3575(3) 0.3771(6) 0.07917(16) 0.0765(14) Uani 1 1 d . . . . .
H21 H 0.409196 0.368621 0.083971 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3233(3) 0.5070(6) 0.05931(15) 0.0800(15) Uani 1 1 d . . . . .
H22 H 0.351655 0.586192 0.050505 0.096 Uiso 1 1 calc R U . . .
C23 C 0.2473(3) 0.5204(6) 0.05237(14) 0.0719(13) Uani 1 1 d . . . . .
H23 H 0.224088 0.608869 0.038880 0.086 Uiso 1 1 calc R U . . .
C2 C 0.0189(3) 0.4047(6) 0.25277(16) 0.0786(15) Uani 1 1 d . . . . .
H2 H -0.019037 0.472640 0.256632 0.094 Uiso 1 1 calc R U . . .
C16 C 0.0665(3) -0.1633(7) -0.01156(16) 0.0807(16) Uani 1 1 d . . . . .
H16 H 0.041418 -0.219908 -0.034385 0.097 Uiso 1 1 calc R U . . .
C26 C 0.1658(3) 0.5732(5) 0.15648(16) 0.0935(18) Uani 1 1 d . . . . .
H26A H 0.208003 0.641446 0.164617 0.140 Uiso 1 1 calc R U . . .
H26B H 0.144632 0.589206 0.127575 0.140 Uiso 1 1 calc R U . . .
H26C H 0.129109 0.596755 0.172805 0.140 Uiso 1 1 calc R U . . .
H3A H 0.2146(19) 0.400(4) 0.1864(11) 0.039(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.811(4) . ?
Ru1 N2 2.068(3) . ?
Ru1 N1 2.141(3) . ?
Ru1 O3 2.183(2) . ?
Ru1 P1 2.2752(9) . ?
Ru1 Cl1 2.4083(10) . ?
P1 C19 1.819(4) . ?
P1 C8 1.819(3) . ?
P1 C13 1.825(3) . ?
O1 C6 1.242(4) . ?
N1 C27 1.337(5) . ?
N1 C5 1.344(5) . ?
O3 C26 1.453(5) . ?
O3 H3A 0.81(3) . ?
O2 C1 1.149(4) . ?
N2 C6 1.336(4) . ?
N2 C7 1.427(4) . ?
C12 C11 1.380(5) . ?
C12 C7 1.397(5) . ?
C12 H12 0.9300 . ?
C5 C4 1.386(5) . ?
C5 C6 1.503(5) . ?
C19 C24 1.386(5) . ?
C19 C20 1.388(5) . ?
C9 C10 1.388(5) . ?
C9 C8 1.396(5) . ?
C9 H9 0.9300 . ?
C7 C8 1.399(5) . ?
C13 C14 1.375(5) . ?
C13 C18 1.385(5) . ?
C4 C3 1.375(6) . ?
C4 H4 0.9300 . ?
C20 C21 1.380(6) . ?
C20 H20 0.9300 . ?
C17 C16 1.368(7) . ?
C17 C18 1.381(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C10 C11 1.377(6) . ?
C10 H10 0.9300 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9300 . ?
C27 C2 1.377(6) . ?
C27 H1 0.9300 . ?
C11 H11 0.9300 . ?
C15 C16 1.356(7) . ?
C15 H15 0.9300 . ?
C3 C2 1.366(7) . ?
C3 H3 0.9300 . ?
C24 C23 1.386(6) . ?
C24 H24 0.9300 . ?
C21 C22 1.367(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C2 H2 0.9300 . ?
C16 H16 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 N2 95.40(14) . . ?
C1 Ru1 N1 95.80(13) . . ?
N2 Ru1 N1 79.11(11) . . ?
C1 Ru1 O3 177.86(14) . . ?
N2 Ru1 O3 86.34(10) . . ?
N1 Ru1 O3 83.31(10) . . ?
C1 Ru1 P1 91.59(11) . . ?
N2 Ru1 P1 83.85(8) . . ?
N1 Ru1 P1 161.97(8) . . ?
O3 Ru1 P1 89.82(7) . . ?
C1 Ru1 Cl1 88.96(13) . . ?
N2 Ru1 Cl1 173.24(8) . . ?
N1 Ru1 Cl1 95.35(9) . . ?
O3 Ru1 Cl1 89.19(8) . . ?
P1 Ru1 Cl1 101.22(3) . . ?
C19 P1 C8 105.96(16) . . ?
C19 P1 C13 105.88(16) . . ?
C8 P1 C13 105.12(16) . . ?
C19 P1 Ru1 114.28(12) . . ?
C8 P1 Ru1 100.36(11) . . ?
C13 P1 Ru1 123.42(11) . . ?
C27 N1 C5 119.0(3) . . ?
C27 N1 Ru1 129.0(3) . . ?
C5 N1 Ru1 112.0(2) . . ?
C26 O3 Ru1 123.6(3) . . ?
C26 O3 H3A 110(2) . . ?
Ru1 O3 H3A 109(2) . . ?
C6 N2 C7 122.9(3) . . ?
C6 N2 Ru1 116.7(2) . . ?
C7 N2 Ru1 120.4(2) . . ?
O2 C1 Ru1 177.0(4) . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 117.9(3) . . ?
C4 C5 C6 119.9(4) . . ?
C24 C19 C20 118.5(4) . . ?
C24 C19 P1 118.2(3) . . ?
C20 C19 P1 123.2(3) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
O1 C6 N2 127.3(3) . . ?
O1 C6 C5 118.4(3) . . ?
N2 C6 C5 114.2(3) . . ?
C12 C7 C8 118.7(3) . . ?
C12 C7 N2 124.2(3) . . ?
C8 C7 N2 117.0(3) . . ?
C14 C13 C18 118.7(4) . . ?
C14 C13 P1 123.1(3) . . ?
C18 C13 P1 118.1(3) . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 P1 122.2(3) . . ?
C7 C8 P1 117.4(2) . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N1 C27 C2 121.2(4) . . ?
N1 C27 H1 119.4 . . ?
C2 C27 H1 119.4 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C23 C24 C19 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C3 C2 C27 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C27 C2 H2 120.0 . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C27 N1 C5 C4 1.1(5) . . . . ?
Ru1 N1 C5 C4 178.4(3) . . . . ?
C27 N1 C5 C6 -178.9(3) . . . . ?
Ru1 N1 C5 C6 -1.5(4) . . . . ?
C8 P1 C19 C24 -169.7(3) . . . . ?
C13 P1 C19 C24 79.0(3) . . . . ?
Ru1 P1 C19 C24 -60.2(3) . . . . ?
C8 P1 C19 C20 7.4(4) . . . . ?
C13 P1 C19 C20 -103.9(3) . . . . ?
Ru1 P1 C19 C20 116.9(3) . . . . ?
C7 N2 C6 O1 3.5(5) . . . . ?
Ru1 N2 C6 O1 -177.3(3) . . . . ?
C7 N2 C6 C5 -177.0(3) . . . . ?
Ru1 N2 C6 C5 2.2(4) . . . . ?
N1 C5 C6 O1 179.2(3) . . . . ?
C4 C5 C6 O1 -0.8(5) . . . . ?
N1 C5 C6 N2 -0.4(4) . . . . ?
C4 C5 C6 N2 179.7(3) . . . . ?
C11 C12 C7 C8 0.9(6) . . . . ?
C11 C12 C7 N2 179.3(3) . . . . ?
C6 N2 C7 C12 6.9(5) . . . . ?
Ru1 N2 C7 C12 -172.3(3) . . . . ?
C6 N2 C7 C8 -174.7(3) . . . . ?
Ru1 N2 C7 C8 6.1(4) . . . . ?
C19 P1 C13 C14 -17.7(4) . . . . ?
C8 P1 C13 C14 -129.6(3) . . . . ?
Ru1 P1 C13 C14 116.7(3) . . . . ?
C19 P1 C13 C18 165.2(3) . . . . ?
C8 P1 C13 C18 53.3(3) . . . . ?
Ru1 P1 C13 C18 -60.3(3) . . . . ?
N1 C5 C4 C3 -0.2(6) . . . . ?
C6 C5 C4 C3 179.8(4) . . . . ?
C24 C19 C20 C21 -1.2(6) . . . . ?
P1 C19 C20 C21 -178.2(3) . . . . ?
C10 C9 C8 C7 -1.1(5) . . . . ?
C10 C9 C8 P1 177.9(3) . . . . ?
C12 C7 C8 C9 -0.2(5) . . . . ?
N2 C7 C8 C9 -178.7(3) . . . . ?
C12 C7 C8 P1 -179.3(3) . . . . ?
N2 C7 C8 P1 2.2(4) . . . . ?
C19 P1 C8 C9 -67.8(3) . . . . ?
C13 P1 C8 C9 44.0(3) . . . . ?
Ru1 P1 C8 C9 173.1(3) . . . . ?
C19 P1 C8 C7 111.2(3) . . . . ?
C13 P1 C8 C7 -136.9(3) . . . . ?
Ru1 P1 C8 C7 -7.9(3) . . . . ?
C16 C17 C18 C13 0.0(7) . . . . ?
C14 C13 C18 C17 -1.3(6) . . . . ?
P1 C13 C18 C17 175.9(3) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
C18 C13 C14 C15 1.4(6) . . . . ?
P1 C13 C14 C15 -175.7(3) . . . . ?
C5 N1 C27 C2 -0.9(6) . . . . ?
Ru1 N1 C27 C2 -177.8(3) . . . . ?
C9 C10 C11 C12 -1.0(7) . . . . ?
C7 C12 C11 C10 -0.3(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C5 C4 C3 C2 -0.8(7) . . . . ?
C20 C19 C24 C23 1.5(6) . . . . ?
P1 C19 C24 C23 178.7(3) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C19 C24 C23 C22 -0.9(7) . . . . ?
C4 C3 C2 C27 1.0(8) . . . . ?
N1 C27 C2 C3 -0.1(7) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C18 C17 C16 C15 1.1(7) . . . . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1993892'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Cl N2 O3 P Ru'
_chemical_formula_sum            'C30 H20 Cl N2 O3 P Ru'
_chemical_formula_weight         623.97

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   8.6093(12)
_cell_length_b                   19.520(2)
_cell_length_c                   16.0093(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.983(12)
_cell_angle_gamma                90
_cell_volume                     2631.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4024
_cell_measurement_theta_min      3.6160
_cell_measurement_theta_max      24.9220

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38198
_diffrn_reflns_av_unetI/netI     0.1917
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.255
_diffrn_reflns_theta_max         30.884
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6858
_reflns_number_gt                3318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1412P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6858
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_gt           0.1008
_refine_ls_wR_factor_ref         0.3019
_refine_ls_wR_factor_gt          0.2211
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.66430(6) 0.37159(3) 0.63583(3) 0.0397(3) Uani 1 1 d . . . . .
P1 P 0.8779(2) 0.30015(10) 0.64307(10) 0.0372(5) Uani 1 1 d . . . . .
Cl1 Cl 0.8007(3) 0.47271(11) 0.60065(12) 0.0572(6) Uani 1 1 d . . . . .
O1 O 0.7120(7) 0.4287(3) 0.8873(3) 0.0554(15) Uani 1 1 d . . . . .
C13 C 1.1841(10) 0.3811(4) 0.8891(5) 0.054(2) Uani 1 1 d . . . . .
H13 H 1.246022 0.397399 0.939804 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8710(9) 0.1827(4) 0.7433(4) 0.0457(18) Uani 1 1 d . . . . .
H22 H 0.941046 0.205359 0.786481 0.055 Uiso 1 1 calc R U . . .
O2 O 0.4735(9) 0.2566(4) 0.6850(5) 0.086(2) Uani 1 1 d . . . . .
C8 C 0.4296(9) 0.4982(4) 0.7916(4) 0.0466(18) Uani 1 1 d . . . . .
C6 C 0.3462(11) 0.5607(5) 0.9046(6) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.362384 0.572584 0.962009 0.077 Uiso 1 1 calc R U . . .
C25 C 1.1083(14) 0.3461(6) 0.4520(6) 0.082(3) Uani 1 1 d . . . . .
H25 H 1.123144 0.384504 0.420083 0.098 Uiso 1 1 calc R U . . .
C12 C 1.0268(9) 0.3982(4) 0.8682(4) 0.0450(18) Uani 1 1 d . . . . .
H12 H 0.983303 0.426532 0.904046 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9970(8) 0.2936(4) 0.5619(4) 0.0388(16) Uani 1 1 d . . . . .
C27 C 1.1495(11) 0.2290(5) 0.4831(5) 0.066(2) Uani 1 1 d . . . . .
H27 H 1.193784 0.187232 0.472509 0.079 Uiso 1 1 calc R U . . .
C16 C 1.0021(8) 0.3316(4) 0.7406(4) 0.0431(17) Uani 1 1 d . . . . .
N2 N 0.7703(7) 0.3911(3) 0.7621(3) 0.0378(13) Uani 1 1 d . . . . .
C17 C 0.8296(8) 0.2123(4) 0.6636(4) 0.0389(16) Uani 1 1 d . . . . .
C1 C 0.5455(9) 0.2978(5) 0.6666(5) 0.054(2) Uani 1 1 d . . . . .
C7 C 0.4513(10) 0.5177(4) 0.8779(5) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.538204 0.501112 0.917174 0.062 Uiso 1 1 calc R U . . .
C31 C 0.2696(10) 0.5057(5) 0.6486(6) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.178290 0.520296 0.611099 0.088 Uiso 1 1 calc R U . . .
C14 C 1.2527(9) 0.3405(5) 0.8368(5) 0.056(2) Uani 1 1 d . . . . .
H14 H 1.360704 0.330835 0.851195 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7279(9) 0.1757(4) 0.5983(4) 0.0473(18) Uani 1 1 d . . . . .
H18 H 0.699773 0.194543 0.543936 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5295(8) 0.4541(4) 0.7578(4) 0.0409(16) Uani 1 1 d . . . . .
N1 N 0.5022(7) 0.4401(4) 0.6738(3) 0.0493(17) Uani 1 1 d . . . . .
C3 C 0.2945(9) 0.5248(5) 0.7340(5) 0.056(2) Uani 1 1 d . . . . .
C15 C 1.1609(8) 0.3141(4) 0.7628(4) 0.0454(18) Uani 1 1 d . . . . .
H15 H 1.205444 0.284949 0.728225 0.054 Uiso 1 1 calc R U . . .
C26 C 1.1725(12) 0.2844(5) 0.4369(5) 0.069(3) Uani 1 1 d . . . . .
H26 H 1.232041 0.280631 0.394812 0.083 Uiso 1 1 calc R U . . .
C28 C 1.0623(11) 0.2330(5) 0.5453(5) 0.060(2) Uani 1 1 d . . . . .
H28 H 1.047626 0.194173 0.576371 0.072 Uiso 1 1 calc R U . . .
C30 C 0.3738(10) 0.4669(5) 0.6195(5) 0.063(3) Uani 1 1 d . . . . .
H1 H 0.358571 0.457860 0.561307 0.075 Uiso 1 1 calc R U . . .
C5 C 0.2166(11) 0.5869(5) 0.8483(7) 0.079(3) Uani 1 1 d . . . . .
H5 H 0.145977 0.615826 0.867827 0.095 Uiso 1 1 calc R U . . .
O3 O 0.5445(9) 0.3483(5) 0.4471(4) 0.103(3) Uani 1 1 d . . . . .
C10 C 0.6824(8) 0.4235(4) 0.8087(4) 0.0381(16) Uani 1 1 d . . . . .
C19 C 0.6717(10) 0.1143(5) 0.6138(5) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.607601 0.090056 0.569737 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1926(11) 0.5705(6) 0.7645(6) 0.078(3) Uani 1 1 d . . . . .
H4 H 0.107415 0.589671 0.726366 0.094 Uiso 1 1 calc R U . . .
C24 C 1.0203(12) 0.3508(5) 0.5157(6) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.977306 0.392640 0.526977 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5852(10) 0.3572(5) 0.5175(5) 0.058(2) Uani 1 1 d . . . . .
C11 C 0.9295(9) 0.3728(4) 0.7918(4) 0.0394(17) Uani 1 1 d . . . . .
C21 C 0.8104(10) 0.1200(4) 0.7600(5) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.838339 0.100755 0.814123 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7085(10) 0.0864(4) 0.6959(5) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.663837 0.044927 0.707039 0.066 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 C1 1.890(10) . ?
Ru1 C2 1.895(8) . ?
Ru1 N2 2.073(5) . ?
Ru1 N1 2.112(6) . ?
Ru1 P1 2.292(2) . ?
Ru1 Cl1 2.422(2) . ?
P1 C16 1.807(7) . ?
P1 C17 1.811(8) . ?
P1 C23 1.820(7) . ?
O1 C10 1.235(7) . ?
C13 C12 1.368(11) . ?
C13 C14 1.372(12) . ?
C13 H13 0.9300 . ?
C22 C21 1.377(10) . ?
C22 C17 1.378(9) . ?
C22 H22 0.9300 . ?
O2 C1 1.093(11) . ?
C8 C9 1.402(11) . ?
C8 C7 1.408(9) . ?
C8 C3 1.423(11) . ?
C6 C7 1.367(11) . ?
C6 C5 1.379(13) . ?
C6 H6 0.9300 . ?
C25 C26 1.368(14) . ?
C25 C24 1.394(12) . ?
C25 H25 0.9300 . ?
C12 C11 1.420(9) . ?
C12 H12 0.9300 . ?
C23 C28 1.358(11) . ?
C23 C24 1.378(11) . ?
C27 C26 1.348(12) . ?
C27 C28 1.369(11) . ?
C27 H27 0.9300 . ?
C16 C15 1.382(10) . ?
C16 C11 1.386(10) . ?
N2 C10 1.328(9) . ?
N2 C11 1.401(9) . ?
C17 C18 1.411(9) . ?
C7 H7 0.9300 . ?
C31 C30 1.330(11) . ?
C31 C3 1.391(11) . ?
C31 H2 0.9300 . ?
C14 C15 1.380(10) . ?
C14 H14 0.9300 . ?
C18 C19 1.334(11) . ?
C18 H18 0.9300 . ?
C9 N1 1.344(8) . ?
C9 C10 1.520(9) . ?
N1 C30 1.361(9) . ?
C3 C4 1.407(12) . ?
C15 H15 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C30 H1 0.9300 . ?
C5 C4 1.353(13) . ?
C5 H5 0.9300 . ?
O3 C2 1.122(9) . ?
C19 C20 1.396(11) . ?
C19 H19 0.9300 . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C21 C20 1.371(11) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 92.6(4) . . ?
C1 Ru1 N2 92.2(3) . . ?
C2 Ru1 N2 174.5(3) . . ?
C1 Ru1 N1 89.0(3) . . ?
C2 Ru1 N1 105.0(3) . . ?
N2 Ru1 N1 77.7(2) . . ?
C1 Ru1 P1 89.7(3) . . ?
C2 Ru1 P1 94.5(3) . . ?
N2 Ru1 P1 82.89(17) . . ?
N1 Ru1 P1 160.45(15) . . ?
C1 Ru1 Cl1 175.1(2) . . ?
C2 Ru1 Cl1 88.8(3) . . ?
N2 Ru1 Cl1 86.60(18) . . ?
N1 Ru1 Cl1 86.1(2) . . ?
P1 Ru1 Cl1 94.87(7) . . ?
C16 P1 C17 106.4(3) . . ?
C16 P1 C23 108.7(3) . . ?
C17 P1 C23 104.3(3) . . ?
C16 P1 Ru1 99.3(3) . . ?
C17 P1 Ru1 111.9(2) . . ?
C23 P1 Ru1 124.9(2) . . ?
C12 C13 C14 121.4(7) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C21 C22 C17 121.1(7) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C9 C8 C7 125.3(7) . . ?
C9 C8 C3 117.3(7) . . ?
C7 C8 C3 117.4(8) . . ?
C7 C6 C5 121.5(8) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C26 C25 C24 119.2(9) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C28 C23 C24 119.2(7) . . ?
C28 C23 P1 121.2(6) . . ?
C24 C23 P1 119.5(6) . . ?
C26 C27 C28 121.2(9) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C15 C16 C11 122.3(7) . . ?
C15 C16 P1 121.0(6) . . ?
C11 C16 P1 116.7(5) . . ?
C10 N2 C11 124.2(6) . . ?
C10 N2 Ru1 116.7(4) . . ?
C11 N2 Ru1 119.1(4) . . ?
C22 C17 C18 118.3(7) . . ?
C22 C17 P1 122.7(6) . . ?
C18 C17 P1 118.4(5) . . ?
O2 C1 Ru1 177.8(8) . . ?
C6 C7 C8 120.8(8) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C30 C31 C3 121.4(7) . . ?
C30 C31 H2 119.3 . . ?
C3 C31 H2 119.3 . . ?
C13 C14 C15 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C19 C18 C17 120.7(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N1 C9 C8 121.1(6) . . ?
N1 C9 C10 114.2(6) . . ?
C8 C9 C10 124.5(6) . . ?
C9 N1 C30 120.8(7) . . ?
C9 N1 Ru1 115.3(5) . . ?
C30 N1 Ru1 123.8(5) . . ?
C31 C3 C4 122.1(8) . . ?
C31 C3 C8 118.5(7) . . ?
C4 C3 C8 119.4(8) . . ?
C14 C15 C16 119.2(8) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C23 C28 C27 120.3(9) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C31 C30 N1 120.8(7) . . ?
C31 C30 H1 119.6 . . ?
N1 C30 H1 119.6 . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
O1 C10 N2 126.2(6) . . ?
O1 C10 C9 119.1(7) . . ?
N2 C10 C9 114.6(5) . . ?
C18 C19 C20 120.3(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C5 C4 C3 121.1(8) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C23 C24 C25 120.1(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
O3 C2 Ru1 177.2(9) . . ?
C16 C11 N2 118.5(6) . . ?
C16 C11 C12 117.0(7) . . ?
N2 C11 C12 124.3(7) . . ?
C20 C21 C22 119.3(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?

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
C14 C13 C12 C11 1.2(13) . . . . ?
C16 P1 C23 C28 97.3(7) . . . . ?
C17 P1 C23 C28 -15.8(7) . . . . ?
Ru1 P1 C23 C28 -146.3(6) . . . . ?
C16 P1 C23 C24 -83.3(7) . . . . ?
C17 P1 C23 C24 163.5(7) . . . . ?
Ru1 P1 C23 C24 33.1(8) . . . . ?
C17 P1 C16 C15 77.9(7) . . . . ?
C23 P1 C16 C15 -34.0(8) . . . . ?
Ru1 P1 C16 C15 -165.9(6) . . . . ?
C17 P1 C16 C11 -101.2(6) . . . . ?
C23 P1 C16 C11 147.0(6) . . . . ?
Ru1 P1 C16 C11 15.1(6) . . . . ?
C21 C22 C17 C18 -2.3(11) . . . . ?
C21 C22 C17 P1 169.1(6) . . . . ?
C16 P1 C17 C22 6.3(7) . . . . ?
C23 P1 C17 C22 121.2(6) . . . . ?
Ru1 P1 C17 C22 -101.1(6) . . . . ?
C16 P1 C17 C18 177.7(6) . . . . ?
C23 P1 C17 C18 -67.4(6) . . . . ?
Ru1 P1 C17 C18 70.3(6) . . . . ?
C5 C6 C7 C8 -0.6(14) . . . . ?
C9 C8 C7 C6 -179.6(8) . . . . ?
C3 C8 C7 C6 -0.2(12) . . . . ?
C12 C13 C14 C15 -2.2(13) . . . . ?
C22 C17 C18 C19 0.9(11) . . . . ?
P1 C17 C18 C19 -170.9(7) . . . . ?
C7 C8 C9 N1 -177.7(8) . . . . ?
C3 C8 C9 N1 2.8(12) . . . . ?
C7 C8 C9 C10 -3.4(13) . . . . ?
C3 C8 C9 C10 177.2(7) . . . . ?
C8 C9 N1 C30 -2.0(12) . . . . ?
C10 C9 N1 C30 -176.9(7) . . . . ?
C8 C9 N1 Ru1 -179.2(6) . . . . ?
C10 C9 N1 Ru1 5.9(8) . . . . ?
C30 C31 C3 C4 174.5(10) . . . . ?
C30 C31 C3 C8 -4.1(15) . . . . ?
C9 C8 C3 C31 0.2(13) . . . . ?
C7 C8 C3 C31 -179.3(8) . . . . ?
C9 C8 C3 C4 -178.5(8) . . . . ?
C7 C8 C3 C4 2.0(13) . . . . ?
C13 C14 C15 C16 2.8(12) . . . . ?
C11 C16 C15 C14 -2.5(12) . . . . ?
P1 C16 C15 C14 178.5(6) . . . . ?
C28 C27 C26 C25 0.1(16) . . . . ?
C24 C25 C26 C27 0.4(16) . . . . ?
C24 C23 C28 C27 -0.3(13) . . . . ?
P1 C23 C28 C27 179.0(7) . . . . ?
C26 C27 C28 C23 -0.2(14) . . . . ?
C3 C31 C30 N1 5.2(16) . . . . ?
C9 N1 C30 C31 -2.1(14) . . . . ?
Ru1 N1 C30 C31 174.9(8) . . . . ?
C7 C6 C5 C4 -0.6(17) . . . . ?
C11 N2 C10 O1 -17.3(12) . . . . ?
Ru1 N2 C10 O1 165.9(6) . . . . ?
C11 N2 C10 C9 164.8(6) . . . . ?
Ru1 N2 C10 C9 -12.0(8) . . . . ?
N1 C9 C10 O1 -174.2(7) . . . . ?
C8 C9 C10 O1 11.0(12) . . . . ?
N1 C9 C10 N2 3.8(10) . . . . ?
C8 C9 C10 N2 -170.9(7) . . . . ?
C17 C18 C19 C20 2.2(13) . . . . ?
C6 C5 C4 C3 2.5(17) . . . . ?
C31 C3 C4 C5 178.2(10) . . . . ?
C8 C3 C4 C5 -3.2(16) . . . . ?
C28 C23 C24 C25 0.8(14) . . . . ?
P1 C23 C24 C25 -178.5(8) . . . . ?
C26 C25 C24 C23 -0.9(16) . . . . ?
C15 C16 C11 N2 176.4(7) . . . . ?
P1 C16 C11 N2 -4.5(10) . . . . ?
C15 C16 C11 C12 1.5(11) . . . . ?
P1 C16 C11 C12 -179.4(5) . . . . ?
C10 N2 C11 C16 171.9(7) . . . . ?
Ru1 N2 C11 C16 -11.3(9) . . . . ?
C10 N2 C11 C12 -13.5(11) . . . . ?
Ru1 N2 C11 C12 163.2(6) . . . . ?
C13 C12 C11 C16 -0.8(11) . . . . ?
C13 C12 C11 N2 -175.5(7) . . . . ?
C17 C22 C21 C20 0.7(12) . . . . ?
C22 C21 C20 C19 2.4(13) . . . . ?
C18 C19 C20 C21 -3.9(13) . . . . ?

_refine_diff_density_max         1.727
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.214

# start Validation Reply Form
_vrf_PLAT026_shelx               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        48% Check 
RESPONSE: Some reflections were omitted.
;
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.30 Report
RESPONSE: No change observed after many refinement cycles.
;
# end Validation Reply Form
