# 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_RKMCo4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2050932'
loop_
_audit_author_name
_audit_author_address
'Debarpan Dutta'
;RKMR College Narendrapur
India
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H10 N4 O2'
_chemical_formula_weight         230.23

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'

_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                   4.43110(10)
_cell_length_b                   24.7331(9)
_cell_length_c                   9.2143(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.2650(10)
_cell_angle_gamma                90
_cell_volume                     1009.59(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    6326
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      28.51

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7757
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.425
_diffrn_reflns_theta_max         28.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2535
_reflns_number_gt                2321
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0583P)²+0.7214P] 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     SHELXL
_refine_ls_extinction_coef       0.013(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2535
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
C1 C 0.2531(3) 0.35464(5) 0.65270(15) 0.0151(3) Uani 1 1 d . . . . .
N1 N 0.0420(3) 0.39636(5) 0.65055(14) 0.0171(3) Uani 1 1 d . . . . .
O1 O -0.1247(3) 0.34905(5) 0.15358(12) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.3763(3) 0.33504(6) 0.78401(16) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.3122 0.3501 0.8731 0.022 Uiso 1 1 calc R U . . .
N2 N 0.2412(3) 0.35114(5) 0.38681(13) 0.0154(3) Uani 1 1 d . . . . .
O2 O -0.1161(3) 0.41451(5) -0.00280(12) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.5906(3) 0.29402(6) 0.78590(17) 0.0210(3) Uani 1 1 d . . . . .
H3 H 0.6715 0.2815 0.8762 0.025 Uiso 1 1 calc R U . . .
N3 N 0.5460(3) 0.42638(5) 0.40246(12) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.6883(3) 0.27102(6) 0.65749(18) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.8316 0.2424 0.6593 0.025 Uiso 1 1 calc R U . . .
N4 N -0.0254(3) 0.39291(5) 0.11160(13) 0.0165(3) Uani 1 1 d . . . . .
C5 C 0.5720(3) 0.29067(6) 0.52614(16) 0.0176(3) Uani 1 1 d . . . . .
H5 H 0.6384 0.2757 0.4375 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3596(3) 0.33206(5) 0.52346(15) 0.0145(3) Uani 1 1 d . . . . .
C7 C 0.3265(3) 0.39865(5) 0.32873(14) 0.0131(3) Uani 1 1 d . . . . .
C8 C 0.2028(3) 0.42074(6) 0.19794(14) 0.0143(3) Uani 1 1 d . . . . .
C9 C 0.2967(3) 0.47117(6) 0.14984(15) 0.0178(3) Uani 1 1 d . . . . .
H9 H 0.2142 0.4859 0.0624 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5102(3) 0.49964(6) 0.22964(16) 0.0182(3) Uani 1 1 d . . . . .
H10 H 0.5731 0.5347 0.2013 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6296(3) 0.47462(6) 0.35383(15) 0.0163(3) Uani 1 1 d . . . . .
H11 H 0.7819 0.4934 0.4076 0.020 Uiso 1 1 calc R U . . .
H2A H 0.111(5) 0.3324(8) 0.342(2) 0.026(5) Uiso 1 1 d . . . . .
H1A H -0.086(5) 0.3965(9) 0.576(3) 0.034(6) Uiso 1 1 d . . . . .
H1B H -0.060(5) 0.4000(9) 0.732(3) 0.031(5) 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
C1 N1 1.3924(18) . ?
C1 C2 1.4029(19) . ?
C1 C6 1.406(2) . ?
N1 H1A 0.88(2) . ?
N1 H1B 0.89(2) . ?
O1 N4 1.2358(17) . ?
C2 C3 1.389(2) . ?
C2 H2 0.9500 . ?
N2 C7 1.3485(18) . ?
N2 C6 1.4332(17) . ?
N2 H2A 0.84(2) . ?
O2 N4 1.2408(16) . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
N3 C11 1.3301(18) . ?
N3 C7 1.3597(17) . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
N4 C8 1.4471(17) . ?
C5 C6 1.3904(19) . ?
C5 H5 0.9500 . ?
C7 C8 1.4221(18) . ?
C8 C9 1.390(2) . ?
C9 C10 1.379(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?

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
N1 C1 C2 121.12(13) . . ?
N1 C1 C6 121.34(13) . . ?
C2 C1 C6 117.49(13) . . ?
C1 N1 H1A 115.6(15) . . ?
C1 N1 H1B 114.7(14) . . ?
H1A N1 H1B 109(2) . . ?
C3 C2 C1 121.07(14) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C7 N2 C6 122.36(11) . . ?
C7 N2 H2A 118.9(14) . . ?
C6 N2 H2A 118.8(14) . . ?
C2 C3 C4 120.90(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C11 N3 C7 119.06(12) . . ?
C3 C4 C5 118.71(14) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
O1 N4 O2 122.20(12) . . ?
O1 N4 C8 119.66(11) . . ?
O2 N4 C8 118.14(12) . . ?
C6 C5 C4 120.66(14) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 121.13(13) . . ?
C5 C6 N2 119.50(13) . . ?
C1 C6 N2 119.35(12) . . ?
N2 C7 N3 116.42(12) . . ?
N2 C7 C8 124.40(12) . . ?
N3 C7 C8 119.19(12) . . ?
C9 C8 C7 120.16(12) . . ?
C9 C8 N4 117.51(12) . . ?
C7 C8 N4 122.32(12) . . ?
C10 C9 C8 119.66(13) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 117.02(13) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
N3 C11 C10 124.81(13) . . ?
N3 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.057

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_196RKMRu_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 2050935'
loop_
_audit_author_name
_audit_author_address
'Debarpan Dutta'
;RKMR College Narendrapur
India
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H39 Cl5 N4 O2 P2 Ru'
_chemical_formula_weight         1044.09

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'

_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                   10.5528(3)
_cell_length_b                   13.5142(4)
_cell_length_c                   18.0956(6)
_cell_angle_alpha                79.7780(10)
_cell_angle_beta                 73.1470(10)
_cell_angle_gamma                69.4680(10)
_cell_volume                     2304.65(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9152
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36826
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11398
_reflns_number_gt                9717
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0446P)²+3.8279P] 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     SHELXL
_refine_ls_extinction_coef       0.0100(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11398
_refine_ls_number_parameters     564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_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
C1 C 0.3936(3) 0.2732(2) 0.16581(18) 0.0362(6) Uani 1 1 d . . . . .
Cl1 Cl 0.63627(8) 0.48451(5) 0.09438(4) 0.03781(16) Uani 1 1 d . . . . .
N1 N 0.4611(3) 0.34318(19) 0.14217(14) 0.0330(5) Uani 1 1 d . . . . .
O1 O 0.6791(4) 0.0409(3) 0.57572(17) 0.0715(8) Uani 1 1 d . . . . .
P1 P 0.77641(7) 0.21307(5) 0.10387(4) 0.02602(14) Uani 1 1 d . . . . .
Ru1 Ru 0.60142(2) 0.34108(2) 0.19108(2) 0.02618(8) Uani 1 1 d . . . . .
C2 C 0.2960(4) 0.2623(3) 0.1305(2) 0.0581(10) Uani 1 1 d . . . . .
H2 H 0.2779 0.3044 0.0858 0.070 Uiso 1 1 calc R U . . .
Cl2 Cl 0.79464(8) 0.32742(6) 0.24512(4) 0.04015(17) Uani 1 1 d . . . . .
N2 N 0.5164(2) 0.22976(18) 0.26168(13) 0.0306(5) Uani 1 1 d . . . . .
O2 O 0.4556(3) 0.0787(3) 0.61018(15) 0.0663(8) Uani 1 1 d . . . . .
P2 P 0.43827(7) 0.47263(5) 0.27818(4) 0.02784(14) Uani 1 1 d . . . . .
C3 C 0.2303(6) 0.1906(4) 0.1625(3) 0.0830(16) Uani 1 1 d . . . . .
H3 H 0.1651 0.1837 0.1402 0.100 Uiso 1 1 calc R U . . .
Cl3 Cl 0.0555(2) 0.3025(2) 0.50905(19) 0.1616(10) Uani 1 1 d . . . . .
N3 N 0.4151(3) 0.1946(2) 0.39332(15) 0.0382(5) Uani 1 1 d . . . . .
C4 C 0.2594(5) 0.1247(4) 0.2303(3) 0.0761(14) Uani 1 1 d . . . . .
H4 H 0.2131 0.0750 0.2509 0.091 Uiso 1 1 calc R U . . .
Cl4 Cl -0.0598(3) 0.2348(2) 0.40937(17) 0.1631(10) Uani 1 1 d . . . . .
N4 N 0.5638(4) 0.0762(2) 0.56170(16) 0.0490(7) Uani 1 1 d . . . . .
C5 C 0.3525(4) 0.1321(3) 0.2661(2) 0.0528(9) Uani 1 1 d . . . . .
H5 H 0.3702 0.0876 0.3100 0.063 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0256(4) 0.1161(2) 0.55368(19) 0.1897(12) Uani 1 1 d . . . . .
C6 C 0.4221(3) 0.2089(2) 0.23520(18) 0.0352(6) Uani 1 1 d . . . . .
C7 C 0.5324(3) 0.1877(2) 0.33731(16) 0.0309(5) Uani 1 1 d . . . . .
C8 C 0.6657(3) 0.1458(2) 0.35060(17) 0.0343(6) Uani 1 1 d . . . . .
H8 H 0.7445 0.1436 0.3102 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6782(3) 0.1074(2) 0.42506(18) 0.0389(6) Uani 1 1 d . . . . .
H9 H 0.7651 0.0780 0.4363 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5569(4) 0.1147(2) 0.48175(17) 0.0381(6) Uani 1 1 d . . . . .
C11 C 0.4285(4) 0.1588(3) 0.46521(18) 0.0413(7) Uani 1 1 d . . . . .
H11 H 0.3485 0.1638 0.5053 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7046(3) 0.1792(2) 0.03412(16) 0.0297(5) Uani 1 1 d . . . . .
C13 C 0.6389(3) 0.2607(2) -0.01443(17) 0.0371(6) Uani 1 1 d . . . . .
H13 H 0.6382 0.3294 -0.0133 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5745(4) 0.2409(3) -0.06436(18) 0.0433(7) Uani 1 1 d . . . . .
H14 H 0.5309 0.2961 -0.0964 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5753(4) 0.1390(3) -0.0665(2) 0.0489(8) Uani 1 1 d . . . . .
H15 H 0.5301 0.1258 -0.0991 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6431(4) 0.0568(3) -0.0204(2) 0.0495(8) Uani 1 1 d . . . . .
H16 H 0.6458 -0.0121 -0.0228 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7073(3) 0.0768(2) 0.02954(19) 0.0394(6) Uani 1 1 d . . . . .
H17 H 0.7528 0.0210 0.0605 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9266(3) 0.2492(2) 0.04105(15) 0.0299(5) Uani 1 1 d . . . . .
C19 C 1.0111(3) 0.1906(2) -0.02181(18) 0.0378(6) Uani 1 1 d . . . . .
H19 H 0.9888 0.1349 -0.0326 0.045 Uiso 1 1 calc R U . . .
C20 C 1.1279(3) 0.2149(3) -0.06816(19) 0.0444(7) Uani 1 1 d . . . . .
H20 H 1.1844 0.1746 -0.1093 0.053 Uiso 1 1 calc R U . . .
C21 C 1.1612(3) 0.2990(3) -0.05359(18) 0.0413(7) Uani 1 1 d . . . . .
H21 H 1.2398 0.3151 -0.0848 0.050 Uiso 1 1 calc R U . . .
C22 C 1.0777(3) 0.3582(2) 0.00689(18) 0.0378(6) Uani 1 1 d . . . . .
H22 H 1.0988 0.4155 0.0161 0.045 Uiso 1 1 calc R U . . .
C23 C 0.9616(3) 0.3335(2) 0.05471(17) 0.0337(6) Uani 1 1 d . . . . .
H23 H 0.9068 0.3736 0.0962 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8552(3) 0.0838(2) 0.15255(16) 0.0320(5) Uani 1 1 d . . . . .
C25 C 0.7706(3) 0.0242(2) 0.19683(18) 0.0396(6) Uani 1 1 d . . . . .
H25 H 0.6752 0.0491 0.2000 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8275(4) -0.0721(3) 0.2363(2) 0.0495(8) Uani 1 1 d . . . . .
H26 H 0.7699 -0.1104 0.2665 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9685(5) -0.1107(3) 0.2309(2) 0.0601(10) Uani 1 1 d . . . . .
H27 H 1.0062 -0.1750 0.2576 0.072 Uiso 1 1 calc R U . . .
C28 C 1.0540(4) -0.0545(3) 0.1860(3) 0.0654(11) Uani 1 1 d . . . . .
H28 H 1.1497 -0.0813 0.1817 0.079 Uiso 1 1 calc R U . . .
C29 C 0.9976(4) 0.0426(3) 0.1470(2) 0.0474(8) Uani 1 1 d . . . . .
H29 H 1.0562 0.0802 0.1168 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4116(3) 0.4424(2) 0.38377(16) 0.0380(6) Uani 1 1 d . . . . .
C31 C 0.5279(4) 0.3898(3) 0.41384(19) 0.0447(7) Uani 1 1 d . . . . .
H31 H 0.6163 0.3676 0.3806 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5112(5) 0.3708(3) 0.4937(2) 0.0606(11) Uani 1 1 d . . . . .
H32 H 0.5890 0.3358 0.5135 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3835(6) 0.4025(4) 0.5427(2) 0.0715(13) Uani 1 1 d . . . . .
H33 H 0.3735 0.3878 0.5959 0.086 Uiso 1 1 calc R U . . .
C34 C 0.2681(6) 0.4565(4) 0.5140(2) 0.0746(13) Uani 1 1 d . . . . .
H34 H 0.1806 0.4794 0.5481 0.089 Uiso 1 1 calc R U . . .
C35 C 0.2812(4) 0.4771(3) 0.4343(2) 0.0574(9) Uani 1 1 d . . . . .
H35 H 0.2030 0.5140 0.4153 0.069 Uiso 1 1 calc R U . . .
C36 C 0.4633(3) 0.6016(2) 0.26927(16) 0.0359(6) Uani 1 1 d . . . . .
C37 C 0.5976(4) 0.6093(3) 0.24635(18) 0.0412(7) Uani 1 1 d . . . . .
H37 H 0.6740 0.5498 0.2315 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6173(4) 0.7059(3) 0.2456(2) 0.0522(9) Uani 1 1 d . . . . .
H38 H 0.7072 0.7107 0.2308 0.063 Uiso 1 1 calc R U . . .
C39 C 0.5053(5) 0.7942(3) 0.2664(2) 0.0600(10) Uani 1 1 d . . . . .
H39 H 0.5193 0.8588 0.2649 0.072 Uiso 1 1 calc R U . . .
C40 C 0.3724(5) 0.7877(3) 0.2896(3) 0.0655(11) Uani 1 1 d . . . . .
H40 H 0.2967 0.8478 0.3041 0.079 Uiso 1 1 calc R U . . .
C41 C 0.3506(4) 0.6917(3) 0.2917(2) 0.0529(9) Uani 1 1 d . . . . .
H41 H 0.2604 0.6875 0.3080 0.064 Uiso 1 1 calc R U . . .
C42 C 0.2691(3) 0.4998(2) 0.25805(18) 0.0359(6) Uani 1 1 d . . . . .
C43 C 0.1862(3) 0.4354(3) 0.2933(2) 0.0470(7) Uani 1 1 d . . . . .
H43 H 0.2087 0.3856 0.3340 0.056 Uiso 1 1 calc R U . . .
C44 C 0.0696(4) 0.4457(4) 0.2676(3) 0.0642(11) Uani 1 1 d . . . . .
H44 H 0.0136 0.4034 0.2917 0.077 Uiso 1 1 calc R U . . .
C45 C 0.0368(4) 0.5181(4) 0.2066(3) 0.0729(13) Uani 1 1 d . . . . .
H45 H -0.0413 0.5247 0.1899 0.088 Uiso 1 1 calc R U . . .
C46 C 0.1194(4) 0.5809(4) 0.1704(3) 0.0684(12) Uani 1 1 d . . . . .
H46 H 0.0978 0.6291 0.1288 0.082 Uiso 1 1 calc R U . . .
C47 C 0.2344(4) 0.5719(3) 0.1961(2) 0.0493(8) Uani 1 1 d . . . . .
H47 H 0.2895 0.6148 0.1717 0.059 Uiso 1 1 calc R U . . .
C48 C 0.0422(7) 0.1968(6) 0.4717(5) 0.124(3) Uani 1 1 d . . . . .
H48 H 0.1359 0.1546 0.4452 0.149 Uiso 1 1 calc R U . . .
H1A H 0.447(5) 0.387(4) 0.097(3) 0.072(13) 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
C1 N1 1.318(4) . ?
C1 C2 1.418(4) . ?
C1 C6 1.439(4) . ?
Cl1 Ru1 2.4243(7) . ?
N1 Ru1 1.923(2) . ?
N1 H1A 0.93(5) . ?
O1 N4 1.225(4) . ?
P1 C18 1.829(3) . ?
P1 C24 1.838(3) . ?
P1 C12 1.838(3) . ?
P1 Ru1 2.4356(7) . ?
Ru1 N2 2.074(2) . ?
Ru1 P2 2.4254(7) . ?
Ru1 Cl2 2.4446(7) . ?
C2 C3 1.340(6) . ?
C2 H2 0.9300 . ?
N2 C6 1.348(3) . ?
N2 C7 1.419(3) . ?
O2 N4 1.216(4) . ?
P2 C42 1.823(3) . ?
P2 C36 1.826(3) . ?
P2 C30 1.841(3) . ?
C3 C4 1.426(7) . ?
C3 H3 0.9300 . ?
Cl3 C48 1.748(8) . ?
N3 C11 1.335(4) . ?
N3 C7 1.339(4) . ?
C4 C5 1.362(5) . ?
C4 H4 0.9300 . ?
Cl4 C48 1.675(8) . ?
N4 C10 1.462(4) . ?
C5 C6 1.422(4) . ?
C5 H5 0.9300 . ?
Cl5 C48 1.805(9) . ?
C7 C8 1.396(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(5) . ?
C11 H11 0.9300 . ?
C12 C17 1.390(4) . ?
C12 C13 1.393(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.394(4) . ?
C18 C19 1.398(4) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.387(4) . ?
C24 C25 1.396(4) . ?
C25 C26 1.391(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.386(5) . ?
C30 C31 1.395(5) . ?
C31 C32 1.391(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.351(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.391(4) . ?
C36 C41 1.393(4) . ?
C37 C38 1.390(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.393(4) . ?
C42 C43 1.395(4) . ?
C43 C44 1.392(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.377(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 125.2(3) . . ?
N1 C1 C6 113.7(2) . . ?
C2 C1 C6 121.0(3) . . ?
C1 N1 Ru1 120.4(2) . . ?
C1 N1 H1A 117(3) . . ?
Ru1 N1 H1A 122(3) . . ?
C18 P1 C24 103.89(13) . . ?
C18 P1 C12 102.40(12) . . ?
C24 P1 C12 103.50(12) . . ?
C18 P1 Ru1 118.25(9) . . ?
C24 P1 Ru1 114.29(9) . . ?
C12 P1 Ru1 112.79(9) . . ?
N1 Ru1 N2 77.65(10) . . ?
N1 Ru1 Cl1 85.09(8) . . ?
N2 Ru1 Cl1 162.22(7) . . ?
N1 Ru1 P2 92.97(7) . . ?
N2 Ru1 P2 88.09(7) . . ?
Cl1 Ru1 P2 88.59(2) . . ?
N1 Ru1 P1 90.04(7) . . ?
N2 Ru1 P1 94.28(7) . . ?
Cl1 Ru1 P1 89.91(2) . . ?
P2 Ru1 P1 176.52(2) . . ?
N1 Ru1 Cl2 174.96(7) . . ?
N2 Ru1 Cl2 102.80(6) . . ?
Cl1 Ru1 Cl2 94.77(3) . . ?
P2 Ru1 Cl2 92.07(3) . . ?
P1 Ru1 Cl2 84.92(3) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C6 N2 C7 118.7(2) . . ?
C6 N2 Ru1 114.01(19) . . ?
C7 N2 Ru1 126.56(17) . . ?
C42 P2 C36 105.64(14) . . ?
C42 P2 C30 106.13(14) . . ?
C36 P2 C30 99.28(13) . . ?
C42 P2 Ru1 105.37(10) . . ?
C36 P2 Ru1 118.90(10) . . ?
C30 P2 Ru1 120.22(10) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C11 N3 C7 117.4(3) . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
O2 N4 O1 123.6(3) . . ?
O2 N4 C10 118.4(3) . . ?
O1 N4 C10 118.0(3) . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 128.4(3) . . ?
N2 C6 C1 113.6(3) . . ?
C5 C6 C1 118.0(3) . . ?
N3 C7 C8 123.4(3) . . ?
N3 C7 N2 116.8(2) . . ?
C8 C7 N2 119.8(3) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 117.2(3) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 N4 119.0(3) . . ?
C9 C10 N4 119.6(3) . . ?
N3 C11 C10 121.9(3) . . ?
N3 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C17 C12 C13 118.2(3) . . ?
C17 C12 P1 123.3(2) . . ?
C13 C12 P1 118.5(2) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C23 C18 C19 118.3(3) . . ?
C23 C18 P1 121.8(2) . . ?
C19 C18 P1 119.9(2) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C29 C24 C25 118.2(3) . . ?
C29 C24 P1 122.0(2) . . ?
C25 C24 P1 119.8(2) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.8(3) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C35 C30 C31 119.1(3) . . ?
C35 C30 P2 122.0(3) . . ?
C31 C30 P2 118.7(2) . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 119.6(4) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C41 119.0(3) . . ?
C37 C36 P2 119.9(2) . . ?
C41 C36 P2 120.8(3) . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C47 C42 C43 118.6(3) . . ?
C47 C42 P2 119.4(2) . . ?
C43 C42 P2 120.8(2) . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C42 121.1(3) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
Cl4 C48 Cl3 113.7(5) . . ?
Cl4 C48 Cl5 110.5(4) . . ?
Cl3 C48 Cl5 106.6(5) . . ?
Cl4 C48 H48 108.7 . . ?
Cl3 C48 H48 108.7 . . ?
Cl5 C48 H48 108.7 . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.087

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_295RKMRu_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2050934'
loop_
_audit_author_name
_audit_author_address
'Debarpan Dutta'
;RKMR College Narendrapur
India
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H41 Cl5 N4 O3 P2 Ru2'
_chemical_formula_weight         1163.18

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'

_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                   9.4309(8)
_cell_length_b                   13.1135(11)
_cell_length_c                   19.2559(17)
_cell_angle_alpha                87.976(3)
_cell_angle_beta                 88.366(3)
_cell_angle_gamma                84.158(3)
_cell_volume                     2366.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      28.53

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.035
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22765
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.800
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             7992
_reflns_number_gt                6882
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+37.4027P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7992
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.1796
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_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
C1 C 0.3033(11) 0.7334(8) 0.4324(5) 0.042(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0839(2) 0.75475(19) 0.23485(12) 0.0424(5) Uani 1 1 d . . . . .
N1 N 0.2312(8) 0.7651(6) 0.3772(4) 0.0375(17) Uani 1 1 d . . . . .
H1 H 0.1511 0.8024 0.3811 0.045 Uiso 1 1 calc R U . . .
O1 O 0.6366(10) 0.8429(6) 0.3899(5) 0.076(3) Uani 1 1 d . . . . .
P1 P 0.3359(2) 0.89516(17) 0.25489(11) 0.0301(5) Uani 1 1 d . . . . .
Ru1 Ru 0.30899(7) 0.72606(5) 0.28712(3) 0.0266(2) Uani 1 1 d . . . . .
C2 C 0.2564(14) 0.7425(11) 0.5032(6) 0.071(4) Uani 1 1 d . . . . .
H2 H 0.1665 0.7750 0.5139 0.085 Uiso 1 1 calc R U . . .
Cl2 Cl 0.2743(2) 0.54238(16) 0.31389(11) 0.0340(5) Uani 1 1 d . . . . .
N2 N 0.4809(7) 0.6906(5) 0.3476(3) 0.0288(15) Uani 1 1 d . . . . .
O2 O 0.8569(10) 0.8050(9) 0.4101(6) 0.100(4) Uani 1 1 d . . . . .
P2 P 0.2995(2) 0.43619(17) 0.15544(11) 0.0281(5) Uani 1 1 d . . . . .
Ru2 Ru 0.45868(7) 0.50488(5) 0.22534(3) 0.0259(2) Uani 1 1 d . . . . .
C3 C 0.3420(18) 0.7040(15) 0.5541(6) 0.100(6) Uani 1 1 d . . . . .
H3 H 0.3121 0.7113 0.6003 0.120 Uiso 1 1 calc R U . . .
Cl3 Cl 0.4017(6) 0.6605(4) 0.1892(3) 0.1153(16) Uani 1 1 d . . . . .
N3 N 0.6292(7) 0.5693(5) 0.2881(3) 0.0281(15) Uani 1 1 d . . . . .
O3 O 0.9159(18) 0.6049(15) 0.5285(7) 0.144(7) Uani 1 1 d . . . . .
H3A H 0.9990 0.6180 0.5296 0.217 Uiso 1 1 calc R U . . .
C4 C 0.4790(16) 0.6520(14) 0.5380(6) 0.091(5) Uani 1 1 d . . . . .
H4 H 0.5347 0.6227 0.5740 0.110 Uiso 1 1 calc R U . . .
Cl4 Cl 0.5373(2) 0.34455(17) 0.27572(11) 0.0381(5) Uani 1 1 d . . . . .
N4 N 0.7434(10) 0.7856(7) 0.3856(4) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.5296(13) 0.6442(10) 0.4720(5) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.6194 0.6101 0.4633 0.070 Uiso 1 1 calc R U . . .
Cl5 Cl 0.6220(3) 0.4914(2) 0.13303(12) 0.0446(6) Uani 1 1 d . . . . .
C6 C 0.4474(10) 0.6872(8) 0.4163(4) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.6198(9) 0.6505(6) 0.3278(4) 0.0287(17) Uani 1 1 d . . . . .
C8 C 0.7462(10) 0.6886(7) 0.3499(5) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.8778(10) 0.6359(8) 0.3372(5) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.9601 0.6595 0.3535 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8853(9) 0.5484(8) 0.3003(5) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.9722 0.5099 0.2923 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7605(10) 0.5184(7) 0.2751(5) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.7663 0.4607 0.2481 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2512(9) 0.9494(6) 0.1756(4) 0.0298(18) Uani 1 1 d . . . . .
C13 C 0.2014(11) 1.0520(7) 0.1690(5) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.2021 1.0929 0.2074 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1511(14) 1.0953(9) 0.1075(6) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.1160 1.1642 0.1050 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1527(11) 1.0366(8) 0.0494(6) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.1201 1.0653 0.0072 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2035(13) 0.9344(8) 0.0552(5) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.2058 0.8943 0.0162 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2506(12) 0.8905(8) 0.1168(5) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.2825 0.8210 0.1194 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5169(10) 0.9283(7) 0.2383(5) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.5549(13) 1.0268(9) 0.2443(6) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.4886 1.0769 0.2623 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6891(15) 1.0526(13) 0.2241(8) 0.084(5) Uani 1 1 d . . . . .
H20 H 0.7128 1.1193 0.2277 0.101 Uiso 1 1 calc R U . . .
C21 C 0.7880(14) 0.9758(15) 0.1981(8) 0.091(5) Uani 1 1 d . . . . .
H21 H 0.8795 0.9915 0.1857 0.110 Uiso 1 1 calc R U . . .
C22 C 0.7531(14) 0.8774(14) 0.1904(7) 0.083(5) Uani 1 1 d . . . . .
H22 H 0.8200 0.8277 0.1722 0.100 Uiso 1 1 calc R U . . .
C23 C 0.6169(11) 0.8528(10) 0.2101(6) 0.055(3) Uani 1 1 d . . . . .
H23 H 0.5922 0.7868 0.2046 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2586(10) 0.9745(7) 0.3244(5) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.2633 1.0387 0.2972 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1107(13) 0.9874(8) 0.3315(5) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.0553 0.9644 0.2972 0.065 Uiso 1 1 calc R U . . .
C26 C 0.0449(15) 1.0344(9) 0.3894(6) 0.065(3) Uani 1 1 d . . . . .
H26 H -0.0540 1.0452 0.3926 0.078 Uiso 1 1 calc R U . . .
C27 C 0.1251(17) 1.0646(9) 0.4414(6) 0.069(4) Uani 1 1 d . . . . .
H27 H 0.0807 1.0953 0.4802 0.082 Uiso 1 1 calc R U . . .
C28 C 0.2730(18) 1.0495(10) 0.4363(6) 0.073(4) Uani 1 1 d . . . . .
H28 H 0.3280 1.0689 0.4720 0.088 Uiso 1 1 calc R U . . .
C29 C 0.3378(14) 1.0051(9) 0.3777(6) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.4368 0.9957 0.3741 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2069(9) 0.5375(6) 0.1015(4) 0.0312(18) Uani 1 1 d . . . . .
C31 C 0.2856(13) 0.5826(8) 0.0485(5) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.3818 0.5610 0.0415 0.058 Uiso 1 1 calc R U . . .
C32 C 0.2188(15) 0.6602(8) 0.0061(6) 0.058(3) Uani 1 1 d . . . . .
H32 H 0.2699 0.6894 -0.0301 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0775(17) 0.6939(9) 0.0177(7) 0.071(4) Uani 1 1 d . . . . .
H33 H 0.0335 0.7450 -0.0114 0.086 Uiso 1 1 calc R U . . .
C34 C 0.0011(13) 0.6539(9) 0.0711(7) 0.062(3) Uani 1 1 d . . . . .
H34 H -0.0936 0.6789 0.0790 0.074 Uiso 1 1 calc R U . . .
C35 C 0.0651(11) 0.5751(8) 0.1141(6) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.0133 0.5478 0.1508 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3685(10) 0.3397(7) 0.0932(4) 0.0343(19) Uani 1 1 d . . . . .
C37 C 0.3340(11) 0.3437(8) 0.0244(5) 0.044(2) Uani 1 1 d . . . . .
H37 H 0.2786 0.4007 0.0063 0.053 Uiso 1 1 calc R U . . .
C38 C 0.3809(12) 0.2635(9) -0.0187(5) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.3593 0.2689 -0.0656 0.061 Uiso 1 1 calc R U . . .
C39 C 0.4567(13) 0.1783(9) 0.0060(6) 0.058(3) Uani 1 1 d . . . . .
H39 H 0.4839 0.1242 -0.0230 0.070 Uiso 1 1 calc R U . . .
C40 C 0.4934(15) 0.1719(9) 0.0743(6) 0.066(3) Uani 1 1 d . . . . .
H40 H 0.5477 0.1137 0.0914 0.079 Uiso 1 1 calc R U . . .
C41 C 0.4509(12) 0.2510(7) 0.1184(6) 0.051(3) Uani 1 1 d . . . . .
H41 H 0.4766 0.2456 0.1648 0.061 Uiso 1 1 calc R U . . .
C42 C 0.1579(9) 0.3686(7) 0.2000(5) 0.0348(19) Uani 1 1 d . . . . .
C43 C 0.0381(10) 0.3505(7) 0.1637(5) 0.042(2) Uani 1 1 d . . . . .
H43 H 0.0280 0.3750 0.1181 0.050 Uiso 1 1 calc R U . . .
C44 C -0.0673(10) 0.2957(7) 0.1953(6) 0.047(3) Uani 1 1 d . . . . .
H44 H -0.1475 0.2840 0.1709 0.057 Uiso 1 1 calc R U . . .
C45 C -0.0514(11) 0.2596(9) 0.2621(7) 0.058(3) Uani 1 1 d . . . . .
H45 H -0.1234 0.2262 0.2843 0.069 Uiso 1 1 calc R U . . .
C46 C 0.0713(13) 0.2723(8) 0.2972(6) 0.057(3) Uani 1 1 d . . . . .
H46 H 0.0837 0.2435 0.3418 0.068 Uiso 1 1 calc R U . . .
C47 C 0.1761(10) 0.3275(7) 0.2666(5) 0.040(2) Uani 1 1 d . . . . .
H47 H 0.2576 0.3367 0.2907 0.048 Uiso 1 1 calc R U . . .
C48 C 0.913(2) 0.513(3) 0.5233(13) 0.173(15) Uani 1 1 d . . . . .
H48A H 0.8339 0.4965 0.4959 0.208 Uiso 1 1 calc R U . . .
H48B H 0.9107 0.4769 0.5682 0.208 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
C1 N1 1.310(12) . ?
C1 C2 1.426(13) . ?
C1 C6 1.460(13) . ?
Cl1 Ru1 2.365(2) . ?
N1 Ru1 1.930(7) . ?
N1 H1 0.8600 . ?
O1 N4 1.197(12) . ?
P1 C24 1.816(9) . ?
P1 C18 1.821(9) . ?
P1 C12 1.830(8) . ?
P1 Ru1 2.318(2) . ?
Ru1 N2 2.030(7) . ?
Ru1 Cl3 2.220(5) . ?
Ru1 Cl2 2.498(2) . ?
C2 C3 1.341(18) . ?
C2 H2 0.9300 . ?
Cl2 Ru2 2.427(2) . ?
N2 C6 1.350(11) . ?
N2 C7 1.408(11) . ?
O2 N4 1.236(12) . ?
P2 C30 1.823(8) . ?
P2 C36 1.832(9) . ?
P2 C42 1.850(9) . ?
P2 Ru2 2.314(2) . ?
Ru2 Cl3 2.153(5) . ?
Ru2 N3 2.284(6) . ?
Ru2 Cl5 2.318(2) . ?
Ru2 Cl4 2.343(2) . ?
C3 C4 1.430(19) . ?
C3 H3 0.9300 . ?
N3 C7 1.327(10) . ?
N3 C11 1.366(11) . ?
O3 C48 1.22(3) . ?
O3 H3A 0.8200 . ?
C4 C5 1.347(15) . ?
C4 H4 0.9300 . ?
N4 C8 1.465(12) . ?
C5 C6 1.411(13) . ?
C5 H5 0.9300 . ?
C7 C8 1.420(12) . ?
C8 C9 1.377(13) . ?
C9 C10 1.366(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(13) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.382(12) . ?
C12 C17 1.395(12) . ?
C13 C14 1.370(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.384(14) . ?
C18 C23 1.408(15) . ?
C19 C20 1.385(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.40(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.38(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(17) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.380(14) . ?
C24 C25 1.391(15) . ?
C24 H24 0.9800 . ?
C25 C26 1.392(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.394(13) . ?
C30 C31 1.396(13) . ?
C31 C32 1.392(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(15) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.371(12) . ?
C36 C41 1.411(13) . ?
C37 C38 1.392(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.344(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.367(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(15) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.383(13) . ?
C42 C43 1.389(12) . ?
C43 C44 1.398(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.363(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(14) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C48 1.85(4) 2_766 ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

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
N1 C1 C2 126.9(10) . . ?
N1 C1 C6 113.5(8) . . ?
C2 C1 C6 119.5(9) . . ?
C1 N1 Ru1 118.4(6) . . ?
C1 N1 H1 120.8 . . ?
Ru1 N1 H1 120.8 . . ?
C24 P1 C18 107.4(4) . . ?
C24 P1 C12 105.4(4) . . ?
C18 P1 C12 100.0(4) . . ?
C24 P1 Ru1 107.4(3) . . ?
C18 P1 Ru1 117.1(3) . . ?
C12 P1 Ru1 118.5(3) . . ?
N1 Ru1 N2 78.8(3) . . ?
N1 Ru1 Cl3 172.6(3) . . ?
N2 Ru1 Cl3 98.0(2) . . ?
N1 Ru1 P1 91.7(2) . . ?
N2 Ru1 P1 101.1(2) . . ?
Cl3 Ru1 P1 95.55(15) . . ?
N1 Ru1 Cl1 92.7(2) . . ?
N2 Ru1 Cl1 169.0(2) . . ?
Cl3 Ru1 Cl1 89.64(14) . . ?
P1 Ru1 Cl1 85.88(8) . . ?
N1 Ru1 Cl2 91.2(2) . . ?
N2 Ru1 Cl2 81.9(2) . . ?
Cl3 Ru1 Cl2 81.68(15) . . ?
P1 Ru1 Cl2 176.18(8) . . ?
Cl1 Ru1 Cl2 91.47(8) . . ?
C3 C2 C1 119.8(11) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
Ru2 Cl2 Ru1 85.30(7) . . ?
C6 N2 C7 116.7(7) . . ?
C6 N2 Ru1 113.3(6) . . ?
C7 N2 Ru1 128.6(5) . . ?
C30 P2 C36 103.9(4) . . ?
C30 P2 C42 105.7(4) . . ?
C36 P2 C42 100.2(4) . . ?
C30 P2 Ru2 109.9(3) . . ?
C36 P2 Ru2 118.7(3) . . ?
C42 P2 Ru2 116.9(3) . . ?
Cl3 Ru2 N3 86.3(2) . . ?
Cl3 Ru2 P2 94.38(14) . . ?
N3 Ru2 P2 175.61(18) . . ?
Cl3 Ru2 Cl5 87.12(17) . . ?
N3 Ru2 Cl5 87.91(18) . . ?
P2 Ru2 Cl5 87.79(8) . . ?
Cl3 Ru2 Cl4 172.63(14) . . ?
N3 Ru2 Cl4 86.60(18) . . ?
P2 Ru2 Cl4 92.88(8) . . ?
Cl5 Ru2 Cl4 94.45(9) . . ?
Cl3 Ru2 Cl2 84.71(16) . . ?
N3 Ru2 Cl2 93.10(18) . . ?
P2 Ru2 Cl2 91.28(8) . . ?
Cl5 Ru2 Cl2 171.68(9) . . ?
Cl4 Ru2 Cl2 93.85(8) . . ?
C2 C3 C4 120.4(11) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
Ru2 Cl3 Ru1 99.5(2) . . ?
C7 N3 C11 118.7(7) . . ?
C7 N3 Ru2 130.0(5) . . ?
C11 N3 Ru2 111.0(5) . . ?
C48 O3 H3A 109.5 . . ?
C5 C4 C3 121.8(12) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
O1 N4 O2 122.3(9) . . ?
O1 N4 C8 121.3(8) . . ?
O2 N4 C8 116.4(9) . . ?
C4 C5 C6 120.4(11) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 129.3(9) . . ?
N2 C6 C1 113.1(8) . . ?
C5 C6 C1 117.6(8) . . ?
N3 C7 N2 116.0(7) . . ?
N3 C7 C8 119.6(8) . . ?
N2 C7 C8 124.3(8) . . ?
C9 C8 C7 120.8(8) . . ?
C9 C8 N4 117.1(8) . . ?
C7 C8 N4 122.0(9) . . ?
C10 C9 C8 118.8(8) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 118.4(9) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N3 C11 C10 123.3(9) . . ?
N3 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C13 C12 C17 117.5(8) . . ?
C13 C12 P1 121.8(7) . . ?
C17 C12 P1 120.3(7) . . ?
C14 C13 C12 122.1(9) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 119.9(10) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 118.5(10) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 121.7(10) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 120.3(9) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C19 C18 C23 119.0(10) . . ?
C19 C18 P1 122.8(8) . . ?
C23 C18 P1 117.7(8) . . ?
C18 C19 C20 121.8(13) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 118.2(14) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C22 C21 C20 121.6(12) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 119.5(15) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C18 119.8(13) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C29 C24 C25 118.3(9) . . ?
C29 C24 P1 122.8(8) . . ?
C25 C24 P1 117.6(7) . . ?
C29 C24 H24 93.7 . . ?
C25 C24 H24 93.7 . . ?
P1 C24 H24 93.7 . . ?
C24 C25 C26 120.6(11) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.2(13) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.0(11) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.4(11) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C24 C29 C28 121.4(12) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C35 C30 C31 119.6(9) . . ?
C35 C30 P2 122.7(8) . . ?
C31 C30 P2 117.6(7) . . ?
C32 C31 C30 119.4(11) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 120.2(11) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 121.1(10) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.9(11) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 119.7(11) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C41 117.5(9) . . ?
C37 C36 P2 123.8(7) . . ?
C41 C36 P2 118.4(7) . . ?
C36 C37 C38 120.8(10) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 121.3(10) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 119.4(10) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 120.8(11) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C36 120.2(10) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C47 C42 C43 119.4(9) . . ?
C47 C42 P2 120.7(7) . . ?
C43 C42 P2 119.6(7) . . ?
C42 C43 C44 120.7(10) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.3(9) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.4(10) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.6(11) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C42 C47 C46 119.4(10) . . ?
C42 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
O3 C48 C48 97(3) . 2_766 ?
O3 C48 H48A 112.3 . . ?
C48 C48 H48A 112.3 2_766 . ?
O3 C48 H48B 112.3 . . ?
C48 C48 H48B 112.3 2_766 . ?
H48A C48 H48B 109.9 . . ?

_refine_diff_density_max         1.910
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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_192_a_a
_database_code_depnum_ccdc_archive 'CCDC 2050933'
loop_
_audit_author_name
_audit_author_address
'Suvendu Maity'
;Ramakrishna Mission Residential College
India
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H46 Cl4 N8 O8 P2 Ru2'
_chemical_formula_sum            'C60 H46 Cl4 N8 O8 P2 Ru2'
_chemical_formula_weight         1412.93

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'

_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                   9.9317(4)
_cell_length_b                   10.6409(4)
_cell_length_c                   14.8740(6)
_cell_angle_alpha                71.9080(10)
_cell_angle_beta                 87.1700(10)
_cell_angle_gamma                89.0720(10)
_cell_volume                     1492.38(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   0.743
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19080
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.885
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5475
_reflns_number_gt                4992
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0040P)²+2.3255P] 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         5475
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7053(3) 0.4092(3) 0.1843(2) 0.0396(7) Uani 1 1 d . . . . .
Cl1 Cl 0.22641(8) 0.39977(8) 0.09047(6) 0.04117(18) Uani 1 1 d . . . . .
N1 N 0.6302(3) 0.5091(3) 0.13806(18) 0.0387(6) Uani 1 1 d . . . . .
H1 H 0.662077 0.587974 0.116058 0.046 Uiso 1 1 calc R U . . .
O1 O 0.5162(3) 0.3334(3) 0.41145(19) 0.0670(8) Uani 1 1 d . . . . .
P1 P 0.33991(7) 0.60882(7) 0.19711(5) 0.03072(17) Uani 1 1 d . . . . .
Ru1 Ru 0.44440(2) 0.47089(2) 0.12171(2) 0.02799(8) Uani 1 1 d . . . . .
C2 C 0.8494(4) 0.4013(4) 0.1825(3) 0.0561(10) Uani 1 1 d . . . . .
H2 H 0.901099 0.474436 0.148913 0.067 Uiso 1 1 calc R U . . .
Cl2 Cl 0.45660(8) 0.65861(7) -0.02133(5) 0.03565(17) Uani 1 1 d . . . . .
N2 N 0.4933(2) 0.3116(2) 0.23240(16) 0.0309(5) Uani 1 1 d . . . . .
O2 O 0.4666(4) 0.1645(4) 0.5295(2) 0.1036(13) Uani 1 1 d . . . . .
C3 C 0.9093(4) 0.2873(4) 0.2299(3) 0.0605(10) Uani 1 1 d . . . . .
H3 H 1.002897 0.281958 0.227438 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3323(3) 0.1437(3) 0.2383(2) 0.0351(7) Uani 1 1 d . . . . .
H12 H 0.347043 0.165180 0.173075 0.042 Uiso 1 1 calc R U . . .
O3 O 0.0432(3) -0.1233(3) 0.3828(2) 0.0787(9) Uani 1 1 d . . . . .
C4 C 0.8329(4) 0.1749(4) 0.2837(3) 0.0547(9) Uani 1 1 d . . . . .
H4 H 0.877931 0.097746 0.315494 0.066 Uiso 1 1 calc R U . . .
N4 N 0.4623(3) 0.2278(3) 0.4462(2) 0.0504(7) Uani 1 1 d . . . . .
O4 O 0.1081(6) -0.1145(6) 0.5136(2) 0.169(3) Uani 1 1 d . . . . .
C5 C 0.6963(3) 0.1771(4) 0.2898(2) 0.0455(8) Uani 1 1 d . . . . .
H5 H 0.648286 0.103200 0.326813 0.055 Uiso 1 1 calc R U . . .
N5 N 0.1159(4) -0.0813(4) 0.4290(2) 0.0710(10) Uani 1 1 d . . . . .
C6 C 0.6269(3) 0.2942(3) 0.2388(2) 0.0361(7) Uani 1 1 d . . . . .
C7 C 0.4058(3) 0.2086(3) 0.28773(19) 0.0307(6) Uani 1 1 d . . . . .
C8 C 0.3864(3) 0.1695(3) 0.3862(2) 0.0370(7) Uani 1 1 d . . . . .
C9 C 0.2925(4) 0.0738(3) 0.4329(2) 0.0474(8) Uani 1 1 d . . . . .
H9 H 0.279501 0.048910 0.498378 0.057 Uiso 1 1 calc R U . . .
C10 C 0.2194(3) 0.0168(3) 0.3807(2) 0.0438(8) Uani 1 1 d . . . . .
C11 C 0.2385(3) 0.0486(3) 0.2835(2) 0.0415(7) Uani 1 1 d . . . . .
H11 H 0.189146 0.006780 0.249549 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2779(3) 0.5354(3) 0.3198(2) 0.0370(7) Uani 1 1 d . . . . .
C13 C 0.1866(4) 0.4321(3) 0.3355(3) 0.0468(8) Uani 1 1 d . . . . .
H13 H 0.166217 0.400708 0.285998 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1262(4) 0.3760(4) 0.4244(3) 0.0621(11) Uani 1 1 d . . . . .
H14 H 0.065049 0.307244 0.434319 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1555(4) 0.4206(5) 0.4978(3) 0.0672(12) Uani 1 1 d . . . . .
H15 H 0.113789 0.382888 0.557303 0.081 Uiso 1 1 calc R U . . .
C16 C 0.2463(5) 0.5208(5) 0.4837(3) 0.0708(12) Uani 1 1 d . . . . .
H16 H 0.267661 0.549654 0.534183 0.085 Uiso 1 1 calc R U . . .
C17 C 0.3072(4) 0.5801(4) 0.3945(3) 0.0538(9) Uani 1 1 d . . . . .
H17 H 0.367402 0.649484 0.385161 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1891(3) 0.6991(3) 0.1448(2) 0.0390(7) Uani 1 1 d . . . . .
C19 C 0.1454(4) 0.7058(3) 0.0566(2) 0.0475(8) Uani 1 1 d . . . . .
H19 H 0.194387 0.663588 0.019388 0.057 Uiso 1 1 calc R U . . .
C20 C 0.0291(4) 0.7747(4) 0.0231(3) 0.0624(10) Uani 1 1 d . . . . .
H20 H -0.001433 0.776098 -0.035276 0.075 Uiso 1 1 calc R U . . .
C21 C -0.0412(4) 0.8414(5) 0.0767(3) 0.0716(12) Uani 1 1 d . . . . .
H21 H -0.118486 0.888741 0.053925 0.086 Uiso 1 1 calc R U . . .
C22 C 0.0028(4) 0.8379(5) 0.1632(3) 0.0710(12) Uani 1 1 d . . . . .
H22 H -0.044163 0.883770 0.198758 0.085 Uiso 1 1 calc R U . . .
C23 C 0.1162(4) 0.7667(4) 0.1978(3) 0.0539(9) Uani 1 1 d . . . . .
H23 H 0.144435 0.763585 0.257154 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4561(3) 0.7391(3) 0.1978(2) 0.0399(7) Uani 1 1 d . . . . .
C25 C 0.5656(4) 0.7085(4) 0.2559(3) 0.0586(10) Uani 1 1 d . . . . .
H25 H 0.575325 0.623571 0.297490 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6600(5) 0.8049(6) 0.2514(4) 0.0811(15) Uani 1 1 d . . . . .
H26 H 0.731717 0.785244 0.291399 0.097 Uiso 1 1 calc R U . . .
C27 C 0.6481(5) 0.9294(5) 0.1882(5) 0.0892(18) Uani 1 1 d . . . . .
H27 H 0.712510 0.993245 0.185190 0.107 Uiso 1 1 calc R U . . .
C28 C 0.5419(5) 0.9606(4) 0.1296(4) 0.0777(15) Uani 1 1 d . . . . .
H28 H 0.535337 1.044742 0.086245 0.093 Uiso 1 1 calc R U . . .
C29 C 0.4438(4) 0.8657(3) 0.1351(3) 0.0558(10) Uani 1 1 d . . . . .
H29 H 0.370281 0.887241 0.096712 0.067 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
C1 N1 1.316(4) . ?
C1 C2 1.431(5) . ?
C1 C6 1.454(4) . ?
Cl1 Ru1 2.4180(7) . ?
N1 Ru1 1.939(3) . ?
N1 H1 0.8600 . ?
O1 N4 1.203(4) . ?
P1 C24 1.821(3) . ?
P1 C30 1.828(3) . ?
P1 C18 1.838(3) . ?
P1 Ru1 2.3123(8) . ?
Ru1 N2 2.034(2) . ?
Ru1 Cl2 2.4237(7) . ?
Ru1 Cl2 2.4867(7) 2_665 ?
C2 C3 1.345(6) . ?
C2 H2 0.9300 . ?
N2 C6 1.340(4) . ?
N2 C7 1.427(3) . ?
O2 N4 1.215(4) . ?
C3 C4 1.422(6) . ?
C3 H3 0.9300 . ?
C12 C11 1.375(4) . ?
C12 C7 1.390(4) . ?
C12 H12 0.9300 . ?
O3 N5 1.201(4) . ?
C4 C5 1.356(5) . ?
C4 H4 0.9300 . ?
N4 C8 1.473(4) . ?
O4 N5 1.196(5) . ?
C5 C6 1.428(5) . ?
C5 H5 0.9300 . ?
N5 C10 1.469(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.364(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9300 . ?
C30 C17 1.381(5) . ?
C30 C13 1.392(4) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.383(5) . ?
C18 C23 1.393(5) . ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.388(5) . ?
C24 C25 1.393(5) . ?
C25 C26 1.385(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(6) . ?
C28 H28 0.9300 . ?
C29 H29 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
N1 C1 C2 127.7(3) . . ?
N1 C1 C6 113.1(3) . . ?
C2 C1 C6 119.1(3) . . ?
C1 N1 Ru1 117.1(2) . . ?
C1 N1 H1 121.4 . . ?
Ru1 N1 H1 121.4 . . ?
C24 P1 C30 105.96(14) . . ?
C24 P1 C18 103.78(15) . . ?
C30 P1 C18 100.59(14) . . ?
C24 P1 Ru1 109.48(10) . . ?
C30 P1 Ru1 117.80(10) . . ?
C18 P1 Ru1 117.73(11) . . ?
N1 Ru1 N2 78.36(10) . . ?
N1 Ru1 P1 98.54(8) . . ?
N2 Ru1 P1 102.32(7) . . ?
N1 Ru1 Cl1 171.50(8) . . ?
N2 Ru1 Cl1 99.49(7) . . ?
P1 Ru1 Cl1 89.95(3) . . ?
N1 Ru1 Cl2 86.72(8) . . ?
N2 Ru1 Cl2 163.08(7) . . ?
P1 Ru1 Cl2 87.64(3) . . ?
Cl1 Ru1 Cl2 94.11(3) . . ?
N1 Ru1 Cl2 84.77(8) . 2_665 ?
N2 Ru1 Cl2 84.97(7) . 2_665 ?
P1 Ru1 Cl2 172.44(3) . 2_665 ?
Cl1 Ru1 Cl2 86.85(3) . 2_665 ?
Cl2 Ru1 Cl2 85.77(2) . 2_665 ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
Ru1 Cl2 Ru1 94.23(2) . 2_665 ?
C6 N2 C7 118.9(2) . . ?
C6 N2 Ru1 112.48(19) . . ?
C7 N2 Ru1 127.35(19) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C11 C12 C7 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
O1 N4 O2 123.4(3) . . ?
O1 N4 C8 119.6(3) . . ?
O2 N4 C8 117.0(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
O4 N5 O3 123.3(4) . . ?
O4 N5 C10 117.3(4) . . ?
O3 N5 C10 119.4(3) . . ?
N2 C6 C5 127.3(3) . . ?
N2 C6 C1 113.8(3) . . ?
C5 C6 C1 118.9(3) . . ?
C12 C7 C8 117.9(3) . . ?
C12 C7 N2 116.5(2) . . ?
C8 C7 N2 125.6(3) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 N4 116.2(3) . . ?
C7 C8 N4 122.6(3) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 122.3(3) . . ?
C9 C10 N5 119.1(3) . . ?
C11 C10 N5 118.6(3) . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C17 C30 C13 118.9(3) . . ?
C17 C30 P1 125.4(2) . . ?
C13 C30 P1 115.5(2) . . ?
C14 C13 C30 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C30 C13 H13 119.9 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C30 C17 C16 119.8(4) . . ?
C30 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C23 118.6(3) . . ?
C19 C18 P1 124.4(3) . . ?
C23 C18 P1 117.0(3) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C29 C24 C25 119.5(3) . . ?
C29 C24 P1 120.6(3) . . ?
C25 C24 P1 119.6(3) . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 119.9(4) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.074

