# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_kd_345_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1998012'
loop_
_audit_author_name
_audit_author_address
'Kanu Das'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (tBu2NNN)RuCl2(PPh3)
_chemical_name_common            (tBu2NNN)RuCl2(PPh3)
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H42 Cl6 N3 P Ru'
_chemical_formula_sum            'C35 H42 Cl6 N3 P Ru'
_chemical_formula_weight         849.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.093(4)
_cell_length_b                   20.363(5)
_cell_length_c                   23.088(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7566(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1010
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      12.90

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             3472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1273 before and 0.1098 after correction.
The Ratio of minimum to maximum transmission is 0.7386.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            222123
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_av_R_equivalents  0.5367
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8640
_reflns_number_gt                3319
_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1386P)²+33.9740P] 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         8640
_refine_ls_number_parameters     449
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.2603
_refine_ls_R_factor_gt           0.1091
_refine_ls_wR_factor_ref         0.3385
_refine_ls_wR_factor_gt          0.2416
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.35894(5) 0.32453(4) 0.53716(4) 0.0479(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3380(2) 0.37934(16) 0.44322(14) 0.0645(9) Uani 1 1 d . . . . .
Cl2 Cl 0.22031(18) 0.27646(15) 0.52395(16) 0.0713(10) Uani 1 1 d . . . . .
Cl3 Cl 0.2218(4) 0.5544(4) 0.3523(3) 0.190(3) Uani 1 1 d . . . . .
Cl4 Cl 0.2700(4) 0.4629(4) 0.2669(3) 0.180(3) Uani 1 1 d . . . . .
P1 P 0.39042(18) 0.27752(15) 0.62829(14) 0.0530(8) Uani 1 1 d . . . . .
N1 N 0.4338(6) 0.2561(4) 0.4891(4) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.4654(5) 0.3682(4) 0.5381(4) 0.047(2) Uani 1 1 d . . . . .
N3 N 0.3275(6) 0.4186(5) 0.5739(4) 0.056(2) Uani 1 1 d . . . . .
C1 C 0.4110(8) 0.1912(6) 0.4591(5) 0.055(3) Uani 1 1 d . . . . .
C2 C 0.3521(9) 0.2145(6) 0.4098(7) 0.087(5) Uani 1 1 d . . . . .
H2A H 0.379923 0.246947 0.386644 0.130 Uiso 1 1 calc R U . . .
H2B H 0.302761 0.233194 0.426273 0.130 Uiso 1 1 calc R U . . .
H2C H 0.337385 0.177693 0.385876 0.130 Uiso 1 1 calc R U . . .
C3 C 0.4861(10) 0.1586(7) 0.4301(8) 0.100(5) Uani 1 1 d . . . . .
H3A H 0.469601 0.117316 0.413705 0.150 Uiso 1 1 calc R U . . .
H3B H 0.528856 0.151491 0.458381 0.150 Uiso 1 1 calc R U . . .
H3C H 0.506864 0.186727 0.399989 0.150 Uiso 1 1 calc R U . . .
C4 C 0.3683(9) 0.1467(6) 0.5041(7) 0.082(4) Uani 1 1 d . . . . .
H4A H 0.343947 0.109599 0.484938 0.123 Uiso 1 1 calc R U . . .
H4B H 0.325623 0.171086 0.523751 0.123 Uiso 1 1 calc R U . . .
H4C H 0.408602 0.131805 0.531797 0.123 Uiso 1 1 calc R U . . .
C5 C 0.5080(8) 0.2800(6) 0.4829(5) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.546973 0.257712 0.460557 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5297(7) 0.3403(5) 0.5100(5) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.6074(7) 0.3730(6) 0.5079(6) 0.063(3) Uani 1 1 d . . . . .
H7 H 0.652924 0.353630 0.489861 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6141(7) 0.4341(6) 0.5332(6) 0.068(4) Uani 1 1 d . . . . .
H8 H 0.664778 0.456001 0.533116 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5464(8) 0.4623(6) 0.5582(6) 0.069(4) Uani 1 1 d . . . . .
H9 H 0.551163 0.503822 0.574581 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4710(7) 0.4303(6) 0.5596(5) 0.055(3) Uani 1 1 d . . . . .
C11 C 0.3927(7) 0.4554(5) 0.5775(5) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.388405 0.498043 0.591592 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2424(7) 0.4470(6) 0.5878(6) 0.066(4) Uani 1 1 d . . . . .
C13 C 0.1943(8) 0.4511(7) 0.5311(6) 0.077(4) Uani 1 1 d . . . . .
H13A H 0.222471 0.480285 0.505000 0.116 Uiso 1 1 calc R U . . .
H13B H 0.139342 0.467498 0.538551 0.116 Uiso 1 1 calc R U . . .
H13C H 0.190646 0.408248 0.514041 0.116 Uiso 1 1 calc R U . . .
C14 C 0.2499(8) 0.5170(6) 0.6138(6) 0.081(4) Uani 1 1 d . . . . .
H14A H 0.290121 0.516840 0.644452 0.121 Uiso 1 1 calc R U . . .
H14B H 0.196918 0.530493 0.628806 0.121 Uiso 1 1 calc R U . . .
H14C H 0.267164 0.547104 0.584104 0.121 Uiso 1 1 calc R U . . .
C15 C 0.1960(8) 0.4009(7) 0.6293(6) 0.078(4) Uani 1 1 d . . . . .
H15A H 0.137917 0.411776 0.629267 0.117 Uiso 1 1 calc R U . . .
H15B H 0.217873 0.405892 0.667704 0.117 Uiso 1 1 calc R U . . .
H15C H 0.203076 0.356326 0.616783 0.117 Uiso 1 1 calc R U . . .
C16 C 0.4587(7) 0.2048(5) 0.6275(5) 0.053(3) Uani 1 1 d . . . . .
C17 C 0.5358(8) 0.2069(6) 0.6008(6) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.552919 0.246315 0.584396 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5878(9) 0.1541(8) 0.5975(7) 0.084(4) Uani 1 1 d . . . . .
H18 H 0.640064 0.157659 0.580528 0.101 Uiso 1 1 calc R U . . .
C19 C 0.5601(12) 0.0947(9) 0.6202(8) 0.098(5) Uani 1 1 d . . . . .
H19 H 0.593226 0.057612 0.615708 0.118 Uiso 1 1 calc R U . . .
C20 C 0.4873(11) 0.0889(8) 0.6485(8) 0.097(5) Uani 1 1 d . . . . .
H20 H 0.471820 0.049633 0.666029 0.117 Uiso 1 1 calc R U . . .
C21 C 0.4350(8) 0.1452(6) 0.6503(6) 0.069(4) Uani 1 1 d . . . . .
H21 H 0.382990 0.141692 0.667612 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3060(7) 0.2487(6) 0.6783(6) 0.058(3) Uani 1 1 d . . . . .
C23 C 0.2443(9) 0.2137(8) 0.6541(6) 0.085(4) Uani 1 1 d . . . . .
H23 H 0.244623 0.207111 0.614270 0.102 Uiso 1 1 calc R U . . .
C24 C 0.1786(9) 0.1863(8) 0.6873(8) 0.092(5) Uani 1 1 d . . . . .
H24 H 0.136460 0.161913 0.670054 0.110 Uiso 1 1 calc R U . . .
C25 C 0.1799(10) 0.1975(9) 0.7458(8) 0.096(5) Uani 1 1 d . . . . .
H25 H 0.137926 0.180725 0.769218 0.116 Uiso 1 1 calc R U . . .
C26 C 0.2409(12) 0.2321(8) 0.7687(7) 0.095(5) Uani 1 1 d . . . . .
H26 H 0.240255 0.239213 0.808516 0.114 Uiso 1 1 calc R U . . .
C27 C 0.3072(9) 0.2590(7) 0.7365(7) 0.077(4) Uani 1 1 d . . . . .
H27 H 0.349620 0.282681 0.754134 0.092 Uiso 1 1 calc R U . . .
C28 C 0.4472(8) 0.3335(6) 0.6758(5) 0.061(3) Uani 1 1 d . . . . .
C29 C 0.5300(8) 0.3241(7) 0.6924(7) 0.090(5) Uani 1 1 d . . . . .
H29 H 0.558802 0.287599 0.678870 0.108 Uiso 1 1 calc R U . . .
C30 C 0.5698(11) 0.3684(11) 0.7287(9) 0.125(7) Uani 1 1 d . . . . .
H30 H 0.625077 0.361652 0.738879 0.150 Uiso 1 1 calc R U . . .
C31 C 0.5278(12) 0.4225(9) 0.7497(8) 0.109(6) Uani 1 1 d . . . . .
H31 H 0.555036 0.451670 0.774319 0.130 Uiso 1 1 calc R U . . .
C32 C 0.4499(10) 0.4335(9) 0.7355(6) 0.091(5) Uani 1 1 d . . . . .
H32 H 0.421879 0.470466 0.748743 0.109 Uiso 1 1 calc R U . . .
C33 C 0.4097(8) 0.3862(7) 0.6989(6) 0.075(4) Uani 1 1 d . . . . .
H33 H 0.353711 0.392513 0.690543 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2874(13) 0.4915(10) 0.3343(8) 0.138(8) Uani 1 1 d . . . . .
H34A H 0.344390 0.506821 0.336970 0.166 Uiso 1 1 calc R U . . .
H34B H 0.280482 0.455973 0.361806 0.166 Uiso 1 1 calc R U . . .
C35 C 0.4356(19) 0.3383(14) 0.325(4) 0.287(7) Uani 0.484(14) 1 d D U P A 1
H35A H 0.398311 0.331100 0.292673 0.344 Uiso 0.484(14) 1 calc R U P A 1
H35B H 0.402266 0.342794 0.359854 0.344 Uiso 0.484(14) 1 calc R U P A 1
Cl5 Cl 0.503(2) 0.2700(12) 0.3324(16) 0.330(8) Uani 0.484(14) 1 d D U P A 1
Cl6 Cl 0.4930(15) 0.4110(11) 0.3136(13) 0.258(7) Uani 0.484(14) 1 d D U P A 1
C35' C 0.450(4) 0.364(2) 0.302(2) 0.281(7) Uani 0.516(14) 1 d D U P A 2
H35C H 0.460659 0.394277 0.270532 0.338 Uiso 0.516(14) 1 calc R U P A 2
H35D H 0.390176 0.361912 0.308246 0.338 Uiso 0.516(14) 1 calc R U P A 2
Cl5' Cl 0.4876(19) 0.2844(14) 0.2833(13) 0.317(8) Uani 0.516(14) 1 d D U P A 2
Cl6' Cl 0.5016(14) 0.3886(11) 0.3655(11) 0.257(7) Uani 0.516(14) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.930(8) . ?
Ru1 N1 2.151(9) . ?
Ru1 N3 2.154(10) . ?
Ru1 P1 2.366(3) . ?
Ru1 Cl2 2.455(3) . ?
Ru1 Cl1 2.463(3) . ?
Cl3 C34 1.712(19) . ?
Cl4 C34 1.685(19) . ?
P1 C28 1.826(13) . ?
P1 C16 1.845(11) . ?
P1 C22 1.877(12) . ?
N1 C5 1.297(14) . ?
N1 C1 1.536(13) . ?
N2 C6 1.347(14) . ?
N2 C10 1.363(14) . ?
N3 C11 1.293(13) . ?
N3 C12 1.522(14) . ?
C1 C3 1.534(18) . ?
C1 C4 1.540(18) . ?
C1 C2 1.556(17) . ?
C5 C6 1.422(15) . ?
C6 C7 1.418(16) . ?
C7 C8 1.378(17) . ?
C8 C9 1.359(17) . ?
C9 C10 1.378(16) . ?
C10 C11 1.420(16) . ?
C12 C13 1.524(18) . ?
C12 C15 1.534(18) . ?
C12 C14 1.551(17) . ?
C16 C21 1.376(16) . ?
C16 C17 1.385(16) . ?
C17 C18 1.366(18) . ?
C18 C19 1.39(2) . ?
C19 C20 1.35(2) . ?
C20 C21 1.424(18) . ?
C22 C23 1.344(17) . ?
C22 C27 1.359(18) . ?
C23 C24 1.419(18) . ?
C24 C25 1.37(2) . ?
C25 C26 1.32(2) . ?
C26 C27 1.41(2) . ?
C28 C33 1.342(16) . ?
C28 C29 1.399(17) . ?
C29 C30 1.39(2) . ?
C30 C31 1.38(2) . ?
C31 C32 1.32(2) . ?
C32 C33 1.436(19) . ?
C35 Cl6 1.765(10) . ?
C35 Cl5 1.778(10) . ?
C35' Cl6' 1.769(10) . ?
C35' Cl5' 1.775(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 78.9(4) . . ?
N2 Ru1 N3 78.1(4) . . ?
N1 Ru1 N3 155.6(4) . . ?
N2 Ru1 P1 89.2(3) . . ?
N1 Ru1 P1 94.4(2) . . ?
N3 Ru1 P1 93.4(3) . . ?
N2 Ru1 Cl2 172.5(3) . . ?
N1 Ru1 Cl2 100.8(3) . . ?
N3 Ru1 Cl2 100.9(3) . . ?
P1 Ru1 Cl2 98.26(12) . . ?
N2 Ru1 Cl1 85.5(3) . . ?
N1 Ru1 Cl1 85.2(3) . . ?
N3 Ru1 Cl1 84.9(3) . . ?
P1 Ru1 Cl1 174.74(11) . . ?
Cl2 Ru1 Cl1 86.96(11) . . ?
C28 P1 C16 102.0(5) . . ?
C28 P1 C22 100.9(6) . . ?
C16 P1 C22 100.7(6) . . ?
C28 P1 Ru1 112.9(4) . . ?
C16 P1 Ru1 116.3(4) . . ?
C22 P1 Ru1 121.2(4) . . ?
C5 N1 C1 119.6(10) . . ?
C5 N1 Ru1 109.2(7) . . ?
C1 N1 Ru1 130.9(7) . . ?
C6 N2 C10 121.1(9) . . ?
C6 N2 Ru1 118.8(7) . . ?
C10 N2 Ru1 119.4(7) . . ?
C11 N3 C12 119.8(10) . . ?
C11 N3 Ru1 110.5(7) . . ?
C12 N3 Ru1 129.3(8) . . ?
C3 C1 N1 112.3(10) . . ?
C3 C1 C4 113.1(11) . . ?
N1 C1 C4 107.9(9) . . ?
C3 C1 C2 106.9(11) . . ?
N1 C1 C2 102.4(9) . . ?
C4 C1 C2 113.7(11) . . ?
N1 C5 C6 120.1(11) . . ?
N2 C6 C7 119.7(10) . . ?
N2 C6 C5 112.8(10) . . ?
C7 C6 C5 127.4(11) . . ?
C8 C7 C6 118.6(11) . . ?
C9 C8 C7 119.9(11) . . ?
C8 C9 C10 121.1(12) . . ?
N2 C10 C9 119.2(11) . . ?
N2 C10 C11 112.4(10) . . ?
C9 C10 C11 128.3(12) . . ?
N3 C11 C10 119.5(10) . . ?
N3 C12 C13 107.3(10) . . ?
N3 C12 C15 109.7(10) . . ?
C13 C12 C15 108.8(11) . . ?
N3 C12 C14 111.2(10) . . ?
C13 C12 C14 108.7(11) . . ?
C15 C12 C14 111.0(11) . . ?
C21 C16 C17 116.5(11) . . ?
C21 C16 P1 122.6(10) . . ?
C17 C16 P1 120.8(9) . . ?
C18 C17 C16 123.4(13) . . ?
C17 C18 C19 117.8(14) . . ?
C20 C19 C18 122.6(15) . . ?
C19 C20 C21 117.3(16) . . ?
C16 C21 C20 122.3(13) . . ?
C23 C22 C27 120.2(13) . . ?
C23 C22 P1 116.5(10) . . ?
C27 C22 P1 123.3(10) . . ?
C22 C23 C24 122.3(14) . . ?
C25 C24 C23 117.1(15) . . ?
C26 C25 C24 119.7(14) . . ?
C25 C26 C27 123.9(15) . . ?
C22 C27 C26 116.8(14) . . ?
C33 C28 C29 115.4(13) . . ?
C33 C28 P1 120.8(10) . . ?
C29 C28 P1 123.8(11) . . ?
C30 C29 C28 121.1(15) . . ?
C31 C30 C29 120.3(15) . . ?
C32 C31 C30 120.9(16) . . ?
C31 C32 C33 117.6(15) . . ?
C28 C33 C32 124.5(13) . . ?
Cl4 C34 Cl3 112.4(10) . . ?
Cl6 C35 Cl5 110.5(16) . . ?
Cl6' C35' Cl5' 107.4(15) . . ?

_refine_diff_density_max         1.250
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.141



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane, Dichloromethane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_exp_6773_sq
_database_code_depnum_ccdc_archive 'CCDC 2009680'
loop_
_audit_author_name
_audit_author_address
'Kanu Das'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[(Bim2NNN)RuCl(PPh3)2]PF6'
_chemical_name_common            '[(Bim2NNN)RuCl(PPh3)2]PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H43 Cl F6 N5 P3 Ru'
_chemical_formula_sum            'C55 H43 Cl F6 N5 P3 Ru'
_chemical_formula_weight         1117.37

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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                   9.9974(5)
_cell_length_b                   38.806(4)
_cell_length_c                   13.9459(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.722(5)
_cell_angle_gamma                90
_cell_volume                     5404.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8995
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.59

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20714
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9501
_reflns_number_gt                6798
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+68.1419P] 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         9501
_refine_ls_number_parameters     704
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.1203
_refine_ls_wR_factor_ref         0.2418
_refine_ls_wR_factor_gt          0.2244
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.135
_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 0.58587(8) 0.36262(2) 0.18391(6) 0.0246(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3478(2) 0.35097(8) 0.14440(18) 0.0380(6) Uani 1 1 d . . . . .
P1 P 0.6292(2) 0.30647(7) 0.25391(17) 0.0254(6) Uani 1 1 d . . . . .
P2 P 0.5459(2) 0.41795(7) 0.10821(17) 0.0263(6) Uani 1 1 d . . . . .
N1 N 0.5624(7) 0.3823(2) 0.3216(5) 0.0291(19) Uani 1 1 d . . . . .
N2 N 0.6636(9) 0.4069(3) 0.4491(6) 0.051(3) Uani 1 1 d . . . . .
H71 H 0.724250 0.416947 0.484965 0.061 Uiso 1 1 calc R U . . .
N3 N 0.7747(8) 0.3770(2) 0.2202(5) 0.0258(18) Uani 1 1 d . . . . .
N4 N 0.8846(8) 0.3445(2) -0.0048(6) 0.037(2) Uani 1 1 d . . . . .
H73 H 0.967864 0.347991 -0.014282 0.044 Uiso 1 1 calc R U . . .
N5 N 0.6866(8) 0.3459(2) 0.0643(5) 0.0293(19) Uani 1 1 d . . . . .
C1 C 0.6725(9) 0.3279(3) -0.0211(7) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.5581(11) 0.3119(3) -0.0638(7) 0.037(3) Uani 1 1 d . . . . .
H70 H 0.475990 0.312453 -0.035230 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5734(11) 0.2956(3) -0.1485(8) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.500266 0.284073 -0.177023 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6956(12) 0.2954(3) -0.1954(8) 0.048(3) Uani 1 1 d . . . . .
H72 H 0.699992 0.285175 -0.255514 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8078(12) 0.3102(3) -0.1526(8) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.890058 0.309400 -0.181019 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7934(11) 0.3264(3) -0.0660(7) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.8174(8) 0.3553(3) 0.0722(6) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.8698(8) 0.3721(3) 0.1588(7) 0.028(2) Uani 1 1 d . . . . .
C9 C 1.0000(10) 0.3815(3) 0.1831(8) 0.042(3) Uani 1 1 d . . . . .
H9 H 1.067799 0.378014 0.140669 0.051 Uiso 1 1 calc R U . . .
C10 C 1.0273(10) 0.3962(3) 0.2726(8) 0.039(3) Uani 1 1 d . . . . .
H10 H 1.114844 0.402392 0.290643 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9289(10) 0.4019(3) 0.3340(8) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.948027 0.411855 0.393717 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7982(9) 0.3924(3) 0.3061(6) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.6799(10) 0.3950(3) 0.3601(7) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.5345(12) 0.4006(4) 0.4738(8) 0.049(3) Uani 1 1 d . . . . .
C15 C 0.4659(14) 0.4067(5) 0.5548(9) 0.076(5) Uani 1 1 d . . . . .
H15 H 0.505498 0.418190 0.607332 0.092 Uiso 1 1 calc R U . . .
C16 C 0.3354(14) 0.3950(4) 0.5552(9) 0.075(5) Uani 1 1 d . . . . .
H16 H 0.288801 0.397425 0.610951 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2725(12) 0.3801(3) 0.4776(8) 0.050(3) Uani 1 1 d . U . . .
H17 H 0.182691 0.374078 0.480189 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3396(10) 0.3735(3) 0.3936(8) 0.043(3) Uani 1 1 d . . . . .
H18 H 0.298880 0.361960 0.341590 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4713(10) 0.3854(3) 0.3930(6) 0.034(3) Uani 1 1 d . . . . .
C20 C 0.4594(10) 0.4512(3) 0.1746(8) 0.036(3) Uani 1 1 d . . . . .
C21 C 0.3584(10) 0.4419(3) 0.2313(8) 0.044(3) Uani 1 1 d . . . . .
H21 H 0.339592 0.418743 0.240858 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2830(13) 0.4671(4) 0.2751(11) 0.066(4) Uani 1 1 d . . . . .
H22 H 0.216862 0.460504 0.316046 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3046(15) 0.5011(4) 0.2588(13) 0.082(5) Uani 1 1 d . . . . .
H23 H 0.251000 0.517690 0.286099 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4029(15) 0.5104(3) 0.2037(12) 0.075(5) Uani 1 1 d . . . . .
H24 H 0.418253 0.533810 0.194475 0.090 Uiso 1 1 calc R U . . .
C25 C 0.4848(13) 0.4866(3) 0.1586(10) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.552690 0.493789 0.119866 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4491(10) 0.4182(3) -0.0088(7) 0.038(3) Uani 1 1 d . . . . .
C27 C 0.3377(12) 0.4393(4) -0.0216(8) 0.065(4) Uani 1 1 d . . . . .
H27 H 0.311697 0.453490 0.027850 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2646(14) 0.4389(5) -0.1100(10) 0.088(6) Uani 1 1 d . . . . .
H28 H 0.190041 0.453100 -0.118938 0.105 Uiso 1 1 calc R U . . .
C29 C 0.3007(15) 0.4183(5) -0.1824(10) 0.088(6) Uani 1 1 d . . . . .
H29 H 0.252404 0.418448 -0.241068 0.106 Uiso 1 1 calc R U . . .
C30 C 0.4094(17) 0.3971(4) -0.1683(9) 0.079(5) Uani 1 1 d . . . . .
H30 H 0.433042 0.382455 -0.217567 0.094 Uiso 1 1 calc R U . . .
C31 C 0.4848(13) 0.3968(3) -0.0828(8) 0.052(3) Uani 1 1 d . . . . .
H31 H 0.558936 0.382414 -0.074981 0.062 Uiso 1 1 calc R U . . .
C32 C 0.7051(9) 0.4385(3) 0.0828(7) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.7681(12) 0.4344(4) -0.0019(9) 0.059(4) Uani 1 1 d . . . . .
H33 H 0.722017 0.423446 -0.052669 0.071 Uiso 1 1 calc R U . . .
C34 C 0.8975(13) 0.4460(4) -0.0152(11) 0.078(5) Uani 1 1 d . . . . .
H34 H 0.938550 0.442434 -0.072876 0.093 Uiso 1 1 calc R U . . .
C35 C 0.9645(14) 0.4634(4) 0.0628(12) 0.073(5) Uani 1 1 d . . . . .
H35 H 1.050444 0.472044 0.056197 0.088 Uiso 1 1 calc R U . . .
C36 C 0.9044(13) 0.4675(3) 0.1456(12) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.949997 0.478519 0.196622 0.078 Uiso 1 1 calc R U . . .
C37 C 0.7766(11) 0.4558(3) 0.1568(9) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.736679 0.459349 0.214887 0.054 Uiso 1 1 calc R U . . .
C38 C 0.5676(10) 0.2989(3) 0.3736(7) 0.034(2) Uani 1 1 d . . . . .
C39 C 0.4544(12) 0.2780(3) 0.3830(8) 0.048(3) Uani 1 1 d . . . . .
H39 H 0.417645 0.265983 0.330317 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3977(14) 0.2753(4) 0.4719(9) 0.066(4) Uani 1 1 d . . . . .
H40 H 0.322516 0.261482 0.477568 0.079 Uiso 1 1 calc R U . . .
C41 C 0.4475(14) 0.2919(4) 0.5492(9) 0.066(4) Uani 1 1 d . . . . .
H41 H 0.410459 0.288484 0.608347 0.079 Uiso 1 1 calc R U . . .
C42 C 0.5537(13) 0.3141(3) 0.5416(8) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.585490 0.326464 0.595120 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6135(11) 0.3183(3) 0.4550(7) 0.041(3) Uani 1 1 d . . . . .
H43 H 0.683877 0.333741 0.450087 0.050 Uiso 1 1 calc R U . . .
C44 C 0.5717(11) 0.2667(3) 0.1921(7) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.6337(13) 0.2357(3) 0.2072(10) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.710712 0.234487 0.247112 0.066 Uiso 1 1 calc R U . . .
C46 C 0.5838(17) 0.2061(3) 0.1641(10) 0.070(4) Uani 1 1 d . . . . .
H46 H 0.628401 0.185320 0.174677 0.083 Uiso 1 1 calc R U . . .
C47 C 0.4709(17) 0.2069(4) 0.1067(10) 0.072(5) Uani 1 1 d . . . . .
H47 H 0.438219 0.186781 0.077709 0.086 Uiso 1 1 calc R U . . .
C48 C 0.4052(16) 0.2375(4) 0.0915(9) 0.068(4) Uani 1 1 d . . . . .
H48 H 0.325908 0.238167 0.053893 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4561(13) 0.2672(3) 0.1317(8) 0.053(3) Uani 1 1 d . . . . .
H49 H 0.413151 0.288019 0.118538 0.064 Uiso 1 1 calc R U . . .
C50 C 0.8124(10) 0.2980(3) 0.2622(7) 0.033(2) Uani 1 1 d . . . . .
C51 C 0.8928(11) 0.3038(3) 0.3446(9) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.854208 0.308571 0.402465 0.062 Uiso 1 1 calc R U . . .
C52 C 1.0311(12) 0.3023(4) 0.3400(10) 0.063(4) Uani 1 1 d . . . . .
H52 H 1.084279 0.307370 0.394745 0.076 Uiso 1 1 calc R U . . .
C53 C 1.0910(11) 0.2938(3) 0.2581(11) 0.057(4) Uani 1 1 d . . . . .
H53 H 1.183770 0.292475 0.257083 0.068 Uiso 1 1 calc R U . . .
C54 C 1.0127(12) 0.2870(3) 0.1767(9) 0.052(3) Uani 1 1 d . . . . .
H54 H 1.052268 0.281074 0.119990 0.062 Uiso 1 1 calc R U . . .
C55 C 0.8733(10) 0.2892(3) 0.1793(8) 0.042(3) Uani 1 1 d . . . . .
H55 H 0.820860 0.284614 0.123883 0.050 Uiso 1 1 calc R U . . .
P1_1 P 0.9014(11) 0.4008(3) 0.6762(9) 0.066(5) Uani 0.55(2) 1 d D U P A 1
F1_1 F 0.8034(19) 0.3705(5) 0.6503(18) 0.109(8) Uani 0.55(2) 1 d D U P A 1
F2_1 F 0.798(2) 0.4271(4) 0.6299(17) 0.092(7) Uani 0.55(2) 1 d D U P A 1
F3_1 F 0.997(2) 0.4314(5) 0.703(2) 0.132(9) Uani 0.55(2) 1 d D U P A 1
F4_1 F 1.011(2) 0.3748(5) 0.712(2) 0.125(9) Uani 0.55(2) 1 d D U P A 1
F5_1 F 0.830(3) 0.4047(7) 0.7725(14) 0.150(10) Uani 0.55(2) 1 d D U P A 1
F6_1 F 0.963(3) 0.3982(7) 0.5759(15) 0.156(10) Uani 0.55(2) 1 d D U P A 1
P1_2 P 0.9034(14) 0.4020(4) 0.6744(10) 0.069(6) Uani 0.45(2) 1 d D U P A 2
F1_2 F 1.044(2) 0.3957(8) 0.638(2) 0.129(10) Uani 0.45(2) 1 d D U P A 2
F2_2 F 0.871(3) 0.4272(7) 0.5882(17) 0.121(10) Uani 0.45(2) 1 d D U P A 2
F3_2 F 0.7623(19) 0.4103(8) 0.711(3) 0.145(11) Uani 0.45(2) 1 d D U P A 2
F4_2 F 0.932(4) 0.3789(7) 0.7643(16) 0.131(10) Uani 0.45(2) 1 d D U P A 2
F5_2 F 0.846(3) 0.3728(7) 0.608(2) 0.137(10) Uani 0.45(2) 1 d D U P A 2
F6_2 F 0.960(3) 0.4325(6) 0.7373(14) 0.086(7) Uani 0.45(2) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.010(8) . ?
Ru1 N1 2.089(7) . ?
Ru1 N5 2.092(8) . ?
Ru1 P2 2.417(3) . ?
Ru1 P1 2.418(3) . ?
Ru1 Cl1 2.459(2) . ?
P1 C38 1.830(10) . ?
P1 C44 1.845(11) . ?
P1 C50 1.859(10) . ?
P2 C20 1.829(11) . ?
P2 C32 1.830(10) . ?
P2 C26 1.857(10) . ?
N1 C13 1.362(12) . ?
N1 C19 1.386(12) . ?
N2 C13 1.342(12) . ?
N2 C14 1.374(14) . ?
N3 C8 1.323(11) . ?
N3 C12 1.348(11) . ?
N4 C7 1.361(11) . ?
N4 C6 1.407(13) . ?
N5 C7 1.357(11) . ?
N5 C1 1.383(12) . ?
C1 C6 1.388(13) . ?
C1 C2 1.408(14) . ?
C2 C3 1.354(14) . ?
C3 C4 1.413(16) . ?
C4 C5 1.372(16) . ?
C5 C6 1.374(14) . ?
C7 C8 1.448(13) . ?
C8 C9 1.379(13) . ?
C9 C10 1.389(15) . ?
C10 C11 1.352(15) . ?
C11 C12 1.395(13) . ?
C12 C13 1.435(13) . ?
C14 C15 1.370(16) . ?
C14 C19 1.397(14) . ?
C15 C16 1.382(19) . ?
C16 C17 1.355(17) . ?
C17 C18 1.400(14) . ?
C18 C19 1.396(14) . ?
C20 C21 1.361(15) . ?
C20 C25 1.419(16) . ?
C21 C22 1.391(16) . ?
C22 C23 1.36(2) . ?
C23 C24 1.33(2) . ?
C24 C25 1.402(18) . ?
C26 C31 1.384(15) . ?
C26 C27 1.387(16) . ?
C27 C28 1.403(16) . ?
C28 C29 1.35(2) . ?
C29 C30 1.37(2) . ?
C30 C31 1.380(16) . ?
C32 C33 1.374(15) . ?
C32 C37 1.398(15) . ?
C33 C34 1.389(17) . ?
C34 C35 1.42(2) . ?
C35 C36 1.337(19) . ?
C36 C37 1.373(16) . ?
C38 C39 1.404(15) . ?
C38 C43 1.420(14) . ?
C39 C40 1.391(15) . ?
C40 C41 1.332(19) . ?
C41 C42 1.376(18) . ?
C42 C43 1.382(15) . ?
C44 C45 1.366(15) . ?
C44 C49 1.397(15) . ?
C45 C46 1.377(17) . ?
C46 C47 1.35(2) . ?
C47 C48 1.37(2) . ?
C48 C49 1.368(16) . ?
C50 C55 1.375(14) . ?
C50 C51 1.389(15) . ?
C51 C52 1.389(16) . ?
C52 C53 1.356(18) . ?
C53 C54 1.373(17) . ?
C54 C55 1.398(15) . ?
P1_1 F4_1 1.551(11) . ?
P1_1 F5_1 1.555(12) . ?
P1_1 F6_1 1.556(12) . ?
P1_1 F3_1 1.558(12) . ?
P1_1 F1_1 1.561(12) . ?
P1_1 F2_1 1.574(11) . ?
P1_2 F1_2 1.543(13) . ?
P1_2 F4_2 1.555(12) . ?
P1_2 F3_2 1.559(13) . ?
P1_2 F5_2 1.559(12) . ?
P1_2 F6_2 1.561(12) . ?
P1_2 F2_2 1.572(12) . ?

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
N3 Ru1 N1 79.2(3) . . ?
N3 Ru1 N5 78.8(3) . . ?
N1 Ru1 N5 157.7(3) . . ?
N3 Ru1 P2 89.8(2) . . ?
N1 Ru1 P2 93.1(2) . . ?
N5 Ru1 P2 90.2(2) . . ?
N3 Ru1 P1 90.0(2) . . ?
N1 Ru1 P1 89.1(2) . . ?
N5 Ru1 P1 87.6(2) . . ?
P2 Ru1 P1 177.79(9) . . ?
N3 Ru1 Cl1 174.1(2) . . ?
N1 Ru1 Cl1 97.1(2) . . ?
N5 Ru1 Cl1 105.2(2) . . ?
P2 Ru1 Cl1 85.84(9) . . ?
P1 Ru1 Cl1 94.44(9) . . ?
C38 P1 C44 100.4(5) . . ?
C38 P1 C50 106.7(5) . . ?
C44 P1 C50 99.5(5) . . ?
C38 P1 Ru1 116.8(4) . . ?
C44 P1 Ru1 121.3(3) . . ?
C50 P1 Ru1 110.0(3) . . ?
C20 P2 C32 103.1(5) . . ?
C20 P2 C26 101.7(5) . . ?
C32 P2 C26 104.4(5) . . ?
C20 P2 Ru1 118.5(4) . . ?
C32 P2 Ru1 110.1(3) . . ?
C26 P2 Ru1 117.2(4) . . ?
C13 N1 C19 105.6(8) . . ?
C13 N1 Ru1 111.3(6) . . ?
C19 N1 Ru1 142.9(7) . . ?
C13 N2 C14 109.1(9) . . ?
C8 N3 C12 122.6(8) . . ?
C8 N3 Ru1 119.5(6) . . ?
C12 N3 Ru1 118.0(6) . . ?
C7 N4 C6 107.7(8) . . ?
C7 N5 C1 105.4(8) . . ?
C7 N5 Ru1 110.5(6) . . ?
C1 N5 Ru1 144.2(6) . . ?
N5 C1 C6 110.7(9) . . ?
N5 C1 C2 129.4(9) . . ?
C6 C1 C2 119.9(9) . . ?
C3 C2 C1 116.8(10) . . ?
C2 C3 C4 122.8(11) . . ?
C5 C4 C3 120.2(10) . . ?
C4 C5 C6 117.1(11) . . ?
C5 C6 C1 123.0(10) . . ?
C5 C6 N4 132.0(10) . . ?
C1 C6 N4 105.0(9) . . ?
N5 C7 N4 111.2(8) . . ?
N5 C7 C8 119.9(8) . . ?
N4 C7 C8 128.7(8) . . ?
N3 C8 C9 120.1(9) . . ?
N3 C8 C7 111.2(8) . . ?
C9 C8 C7 128.6(9) . . ?
C8 C9 C10 118.2(10) . . ?
C11 C10 C9 121.2(10) . . ?
C10 C11 C12 118.7(10) . . ?
N3 C12 C11 119.1(9) . . ?
N3 C12 C13 112.6(8) . . ?
C11 C12 C13 128.2(9) . . ?
N2 C13 N1 110.5(9) . . ?
N2 C13 C12 130.5(9) . . ?
N1 C13 C12 118.9(8) . . ?
C15 C14 N2 133.5(12) . . ?
C15 C14 C19 120.9(11) . . ?
N2 C14 C19 105.6(9) . . ?
C14 C15 C16 117.1(12) . . ?
C17 C16 C15 122.7(11) . . ?
C16 C17 C18 121.6(12) . . ?
C19 C18 C17 115.8(10) . . ?
N1 C19 C18 128.9(9) . . ?
N1 C19 C14 109.2(9) . . ?
C18 C19 C14 121.7(9) . . ?
C21 C20 C25 119.4(11) . . ?
C21 C20 P2 119.4(9) . . ?
C25 C20 P2 120.8(9) . . ?
C20 C21 C22 120.1(12) . . ?
C23 C22 C21 121.0(14) . . ?
C24 C23 C22 119.3(14) . . ?
C23 C24 C25 123.0(14) . . ?
C24 C25 C20 117.1(12) . . ?
C31 C26 C27 119.5(10) . . ?
C31 C26 P2 120.7(9) . . ?
C27 C26 P2 119.8(9) . . ?
C26 C27 C28 119.3(13) . . ?
C29 C28 C27 121.0(14) . . ?
C28 C29 C30 119.1(12) . . ?
C29 C30 C31 121.7(14) . . ?
C30 C31 C26 119.4(12) . . ?
C33 C32 C37 116.8(10) . . ?
C33 C32 P2 123.7(9) . . ?
C37 C32 P2 119.0(8) . . ?
C32 C33 C34 123.1(14) . . ?
C33 C34 C35 117.3(14) . . ?
C36 C35 C34 120.2(13) . . ?
C35 C36 C37 121.2(14) . . ?
C36 C37 C32 121.4(12) . . ?
C39 C38 C43 117.6(10) . . ?
C39 C38 P1 119.1(8) . . ?
C43 C38 P1 122.3(8) . . ?
C40 C39 C38 119.3(12) . . ?
C41 C40 C39 122.2(13) . . ?
C40 C41 C42 120.1(12) . . ?
C41 C42 C43 120.5(12) . . ?
C42 C43 C38 120.0(11) . . ?
C45 C44 C49 117.4(11) . . ?
C45 C44 P1 122.4(9) . . ?
C49 C44 P1 120.1(9) . . ?
C44 C45 C46 121.0(13) . . ?
C47 C46 C45 121.0(14) . . ?
C46 C47 C48 119.4(12) . . ?
C49 C48 C47 120.1(13) . . ?
C48 C49 C44 121.1(13) . . ?
C55 C50 C51 118.3(10) . . ?
C55 C50 P1 117.8(8) . . ?
C51 C50 P1 123.5(8) . . ?
C52 C51 C50 119.6(12) . . ?
C53 C52 C51 121.9(13) . . ?
C52 C53 C54 119.1(11) . . ?
C53 C54 C55 119.8(12) . . ?
C50 C55 C54 121.2(11) . . ?
F4_1 P1_1 F5_1 97.2(15) . . ?
F4_1 P1_1 F6_1 87.1(13) . . ?
F5_1 P1_1 F6_1 175.5(15) . . ?
F4_1 P1_1 F3_1 90.3(10) . . ?
F5_1 P1_1 F3_1 90.9(11) . . ?
F6_1 P1_1 F3_1 90.3(11) . . ?
F4_1 P1_1 F1_1 90.6(10) . . ?
F5_1 P1_1 F1_1 88.1(11) . . ?
F6_1 P1_1 F1_1 90.7(11) . . ?
F3_1 P1_1 F1_1 178.7(12) . . ?
F4_1 P1_1 F2_1 174.4(15) . . ?
F5_1 P1_1 F2_1 88.4(13) . . ?
F6_1 P1_1 F2_1 87.3(12) . . ?
F3_1 P1_1 F2_1 89.3(10) . . ?
F1_1 P1_1 F2_1 89.9(10) . . ?
F1_2 P1_2 F4_2 92.3(12) . . ?
F1_2 P1_2 F3_2 177.2(14) . . ?
F4_2 P1_2 F3_2 89.3(12) . . ?
F1_2 P1_2 F5_2 90.1(12) . . ?
F4_2 P1_2 F5_2 96.2(17) . . ?
F3_2 P1_2 F5_2 92.0(12) . . ?
F1_2 P1_2 F6_2 89.8(11) . . ?
F4_2 P1_2 F6_2 86.4(14) . . ?
F3_2 P1_2 F6_2 88.0(11) . . ?
F5_2 P1_2 F6_2 177.4(16) . . ?
F1_2 P1_2 F2_2 90.2(12) . . ?
F4_2 P1_2 F2_2 176.2(16) . . ?
F3_2 P1_2 F2_2 88.1(12) . . ?
F5_2 P1_2 F2_2 86.6(15) . . ?
F6_2 P1_2 F2_2 90.8(13) . . ?

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
C7 N5 C1 C6 -0.5(11) . . . . ?
Ru1 N5 C1 C6 -178.5(9) . . . . ?
C7 N5 C1 C2 179.0(11) . . . . ?
Ru1 N5 C1 C2 1.0(19) . . . . ?
N5 C1 C2 C3 -179.5(11) . . . . ?
C6 C1 C2 C3 -0.1(16) . . . . ?
C1 C2 C3 C4 -2.5(18) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 C6 -3.1(18) . . . . ?
C4 C5 C6 C1 0.7(18) . . . . ?
C4 C5 C6 N4 -178.5(11) . . . . ?
N5 C1 C6 C5 -179.5(10) . . . . ?
C2 C1 C6 C5 1.0(17) . . . . ?
N5 C1 C6 N4 -0.1(12) . . . . ?
C2 C1 C6 N4 -179.7(9) . . . . ?
C7 N4 C6 C5 179.9(12) . . . . ?
C7 N4 C6 C1 0.6(12) . . . . ?
C1 N5 C7 N4 0.9(11) . . . . ?
Ru1 N5 C7 N4 179.6(7) . . . . ?
C1 N5 C7 C8 -174.3(9) . . . . ?
Ru1 N5 C7 C8 4.5(12) . . . . ?
C6 N4 C7 N5 -1.0(12) . . . . ?
C6 N4 C7 C8 173.6(10) . . . . ?
C12 N3 C8 C9 2.8(15) . . . . ?
Ru1 N3 C8 C9 -179.3(8) . . . . ?
C12 N3 C8 C7 -179.5(9) . . . . ?
Ru1 N3 C8 C7 -1.6(11) . . . . ?
N5 C7 C8 N3 -2.1(14) . . . . ?
N4 C7 C8 N3 -176.3(10) . . . . ?
N5 C7 C8 C9 175.3(10) . . . . ?
N4 C7 C8 C9 1.1(19) . . . . ?
N3 C8 C9 C10 -0.4(16) . . . . ?
C7 C8 C9 C10 -177.6(10) . . . . ?
C8 C9 C10 C11 -1.1(17) . . . . ?
C9 C10 C11 C12 0.3(17) . . . . ?
C8 N3 C12 C11 -3.6(15) . . . . ?
Ru1 N3 C12 C11 178.5(8) . . . . ?
C8 N3 C12 C13 179.7(9) . . . . ?
Ru1 N3 C12 C13 1.7(11) . . . . ?
C10 C11 C12 N3 2.0(16) . . . . ?
C10 C11 C12 C13 178.2(11) . . . . ?
C14 N2 C13 N1 3.1(14) . . . . ?
C14 N2 C13 C12 -173.1(12) . . . . ?
C19 N1 C13 N2 -2.6(12) . . . . ?
Ru1 N1 C13 N2 -178.9(7) . . . . ?
C19 N1 C13 C12 174.2(9) . . . . ?
Ru1 N1 C13 C12 -2.1(12) . . . . ?
N3 C12 C13 N2 176.4(11) . . . . ?
C11 C12 C13 N2 0(2) . . . . ?
N3 C12 C13 N1 0.4(14) . . . . ?
C11 C12 C13 N1 -176.0(11) . . . . ?
C13 N2 C14 C15 178.7(16) . . . . ?
C13 N2 C14 C19 -2.3(14) . . . . ?
N2 C14 C15 C16 -176.9(15) . . . . ?
C19 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C16 C17 C18 C19 -4(2) . . . . ?
C13 N1 C19 C18 -174.1(11) . . . . ?
Ru1 N1 C19 C18 0(2) . . . . ?
C13 N1 C19 C14 1.1(12) . . . . ?
Ru1 N1 C19 C14 175.4(9) . . . . ?
C17 C18 C19 N1 178.9(11) . . . . ?
C17 C18 C19 C14 4.3(17) . . . . ?
C15 C14 C19 N1 179.8(13) . . . . ?
N2 C14 C19 N1 0.7(14) . . . . ?
C15 C14 C19 C18 -5(2) . . . . ?
N2 C14 C19 C18 176.3(11) . . . . ?
C32 P2 C20 C21 -159.1(9) . . . . ?
C26 P2 C20 C21 92.8(9) . . . . ?
Ru1 P2 C20 C21 -37.2(10) . . . . ?
C32 P2 C20 C25 28.9(10) . . . . ?
C26 P2 C20 C25 -79.2(10) . . . . ?
Ru1 P2 C20 C25 150.8(8) . . . . ?
C25 C20 C21 C22 -1.7(17) . . . . ?
P2 C20 C21 C22 -173.8(9) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C24 C25 C20 0(2) . . . . ?
C21 C20 C25 C24 0.5(18) . . . . ?
P2 C20 C25 C24 172.5(10) . . . . ?
C20 P2 C26 C31 178.3(10) . . . . ?
C32 P2 C26 C31 71.3(11) . . . . ?
Ru1 P2 C26 C31 -50.9(11) . . . . ?
C20 P2 C26 C27 -3.5(12) . . . . ?
C32 P2 C26 C27 -110.5(11) . . . . ?
Ru1 P2 C26 C27 127.3(10) . . . . ?
C31 C26 C27 C28 -1(2) . . . . ?
P2 C26 C27 C28 -179.3(12) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C28 C29 C30 C31 -2(3) . . . . ?
C29 C30 C31 C26 1(2) . . . . ?
C27 C26 C31 C30 1(2) . . . . ?
P2 C26 C31 C30 178.7(11) . . . . ?
C20 P2 C32 C33 -141.9(10) . . . . ?
C26 P2 C32 C33 -35.9(11) . . . . ?
Ru1 P2 C32 C33 90.7(10) . . . . ?
C20 P2 C32 C37 46.7(9) . . . . ?
C26 P2 C32 C37 152.6(9) . . . . ?
Ru1 P2 C32 C37 -80.7(9) . . . . ?
C37 C32 C33 C34 1.3(19) . . . . ?
P2 C32 C33 C34 -170.4(11) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C33 C32 C37 C36 -1.1(17) . . . . ?
P2 C32 C37 C36 170.9(9) . . . . ?
C44 P1 C38 C39 -27.6(10) . . . . ?
C50 P1 C38 C39 -130.9(9) . . . . ?
Ru1 P1 C38 C39 105.6(9) . . . . ?
C44 P1 C38 C43 164.5(9) . . . . ?
C50 P1 C38 C43 61.2(10) . . . . ?
Ru1 P1 C38 C43 -62.3(9) . . . . ?
C43 C38 C39 C40 -4.1(17) . . . . ?
P1 C38 C39 C40 -172.6(10) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C42 4(2) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C41 C42 C43 C38 -1.5(19) . . . . ?
C39 C38 C43 C42 5.0(16) . . . . ?
P1 C38 C43 C42 173.0(9) . . . . ?
C38 P1 C44 C45 -75.4(10) . . . . ?
C50 P1 C44 C45 33.7(10) . . . . ?
Ru1 P1 C44 C45 154.1(8) . . . . ?
C38 P1 C44 C49 100.7(9) . . . . ?
C50 P1 C44 C49 -150.2(9) . . . . ?
Ru1 P1 C44 C49 -29.8(10) . . . . ?
C49 C44 C45 C46 0.1(18) . . . . ?
P1 C44 C45 C46 176.3(10) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C48 C49 C44 -3(2) . . . . ?
C45 C44 C49 C48 1.9(18) . . . . ?
P1 C44 C49 C48 -174.4(10) . . . . ?
C38 P1 C50 C55 156.1(9) . . . . ?
C44 P1 C50 C55 52.2(9) . . . . ?
Ru1 P1 C50 C55 -76.2(9) . . . . ?
C38 P1 C50 C51 -31.5(11) . . . . ?
C44 P1 C50 C51 -135.5(10) . . . . ?
Ru1 P1 C50 C51 96.2(10) . . . . ?
C55 C50 C51 C52 3.3(18) . . . . ?
P1 C50 C51 C52 -169.1(10) . . . . ?
C50 C51 C52 C53 -3(2) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C52 C53 C54 C55 0.2(19) . . . . ?
C51 C50 C55 C54 -1.7(17) . . . . ?
P1 C50 C55 C54 171.1(9) . . . . ?
C53 C54 C55 C50 0.0(19) . . . . ?

_refine_diff_density_max         0.928
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.131




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
