# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_db-10_05082025
_database_code_depnum_ccdc_archive 'CCDC 2490577'
loop_
_audit_author_name
_audit_author_address
'Saroj L. Samal'
;Associate Professor Chemistry National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-08-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 Br Cl N4 Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C24 H30 Br Cl F6 N5 P Ru'
_chemical_formula_weight         749.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Br Ru'
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9287(2)
_cell_length_b                   11.2711(2)
_cell_length_c                   13.6153(2)
_cell_angle_alpha                82.4500(10)
_cell_angle_beta                 80.0770(10)
_cell_angle_gamma                88.3190(10)
_cell_volume                     1487.81(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5240
_cell_measurement_theta_min      2.0770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.085
_diffrn_reflns_theta_min         1.823
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  69.00   0.50   44.35    --   10.00  77.00  90.00   70
  2  ω    -21.00  28.00   0.50   44.35    --   10.00 -77.00-180.00   98
  3  ω    -17.00  24.00   0.50   44.35    --   10.00  82.00-150.00   82
  4  ω    -16.00  27.00   0.50   44.35    --   10.00  82.00 -90.00   86
  5  ω    -17.00  97.00   0.50   44.35    --   10.00  82.00  30.00  228
  6  ω    -13.00  23.00   0.50   44.35    --   10.00  77.00  90.00   72
  7  ω    -13.00  88.00   0.50   44.35    --   10.00  77.00 -30.00  202
  8  ω     -3.00  40.00   0.50   44.35    --   10.00  82.00  90.00   86
  9  ω    -61.00 -33.00   0.50   44.35    --   10.00 -77.00-180.00   56
 10  ω    -34.00   9.00   0.50   44.35    --  -10.20 -82.00  30.00   86
 11  ω   -100.00 -61.00   0.50   44.35    --  -10.20 -82.00  30.00   78
 12  ω     -2.00  42.00   0.50   44.35    --  -10.20  77.00-150.00   88
 13  ω    -10.00  15.00   0.50   44.35    --  -10.20 -82.00-180.00   50
 14  ω    -90.00 -19.00   0.50   44.35    --  -10.20 -77.00 120.00  142
 15  ω    -50.00  79.00   0.50   44.35    --  -10.20 -19.00 150.00  258
 16  ω   -100.00 -69.00   0.50   44.35    --  -10.20 -19.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0454264000
_diffrn_orient_matrix_UB_12      0.0496991000
_diffrn_orient_matrix_UB_13      0.0023049000
_diffrn_orient_matrix_UB_21      0.0129502000
_diffrn_orient_matrix_UB_22      0.0059728000
_diffrn_orient_matrix_UB_23      0.0487407000
_diffrn_orient_matrix_UB_31      0.0550347000
_diffrn_orient_matrix_UB_32      0.0390433000
_diffrn_orient_matrix_UB_33      -0.0215153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5208
_reflns_number_total             6187
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0949P)²+1.1373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1459
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00D), C00J(H00E,H00H), C00O(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G), C00I(H00I),
 C00L(H00L), C00N(H00N), C00S(H00S), C00Z(H00Z), C013(H013)
2.d Idealised Me refined as rotating group:
 C00U(H00O,H00P,H00Q), C00V(H00R,H00T,H00U), C010(H01A,H01B,H01C), C012(H01D,
 H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.26491(3) 0.33327(3) 0.32761(2) 0.04093(13) Uani 1 1 d . . . . .
Br02 Br -0.12220(6) -0.06148(5) 0.38788(4) 0.07351(18) Uani 1 1 d . . . . .
Cl03 Cl 0.37910(12) 0.19225(11) 0.43141(8) 0.0590(3) Uani 1 1 d . . . . .
P04 P 0.5748(2) 0.76998(15) 0.13334(11) 0.0833(5) Uani 1 1 d . . . . .
N005 N 0.1854(3) 0.1799(3) 0.2878(2) 0.0417(7) Uani 1 1 d . . . . .
N006 N 0.4116(3) 0.2911(3) 0.2074(2) 0.0458(7) Uani 1 1 d . . . . .
N007 N 0.7887(4) 0.1897(4) 0.1844(3) 0.0583(9) Uani 1 1 d . . . . .
N008 N 0.9089(4) 0.2462(4) 0.1527(4) 0.0712(11) Uani 1 1 d . . . . .
C009 C 0.0736(4) 0.1219(4) 0.3372(3) 0.0494(9) Uani 1 1 d . . . . .
H009 H 0.020200 0.154262 0.390414 0.059 Uiso 1 1 calc R U . . .
C00A C 0.2644(4) 0.1306(4) 0.2122(3) 0.0468(9) Uani 1 1 d . . . . .
C00B C 0.3886(4) 0.1969(4) 0.1691(3) 0.0499(9) Uani 1 1 d . . . . .
H00B H 0.449250 0.172110 0.115541 0.060 Uiso 1 1 calc R U . . .
C00C C 0.2298(6) 0.0248(4) 0.1819(4) 0.0613(12) Uani 1 1 d . . . . .
H00C H 0.284105 -0.006567 0.128549 0.074 Uiso 1 1 calc R U . . .
C00D C 0.0354(5) 0.0152(4) 0.3112(3) 0.0547(10) Uani 1 1 d . . . . .
C00E C 0.5388(5) 0.3568(4) 0.1676(4) 0.0592(11) Uani 1 1 d . . . . .
H00A H 0.517242 0.440147 0.148237 0.071 Uiso 1 1 calc R U . . .
H00D H 0.584480 0.324421 0.107833 0.071 Uiso 1 1 calc R U . . .
C00F C 0.2720(4) 0.5243(4) 0.2726(4) 0.0534(10) Uani 1 1 d . . . . .
H00F H 0.327152 0.564106 0.216476 0.064 Uiso 1 1 calc R U . . .
C00G C 0.1126(6) -0.0332(4) 0.2327(4) 0.0643(12) Uani 1 1 d . . . . .
H00G H 0.086402 -0.104257 0.213853 0.077 Uiso 1 1 calc R U . . .
C00H C 0.1425(4) 0.4819(4) 0.2629(3) 0.0509(10) Uani 1 1 d . . . . .
C00I C 0.0652(4) 0.4180(4) 0.3489(4) 0.0565(11) Uani 1 1 d . . . . .
H00I H -0.017459 0.384578 0.343767 0.068 Uiso 1 1 calc R U . . .
C00J C 0.6962(5) 0.2278(6) 0.2676(4) 0.0768(15) Uani 1 1 d . . . . .
H00E H 0.744801 0.229419 0.323348 0.092 Uiso 1 1 calc R U . . .
H00H H 0.623391 0.169673 0.288771 0.092 Uiso 1 1 calc R U . . .
F00K F 0.5184(8) 0.6853(6) 0.0681(4) 0.177(3) Uani 1 1 d . . . . .
C00L C 0.1101(5) 0.4032(4) 0.4427(4) 0.0633(12) Uani 1 1 d . . . . .
H00L H 0.055291 0.363155 0.498878 0.076 Uiso 1 1 calc R U . . .
C00M C 0.0860(5) 0.5037(5) 0.1652(4) 0.0668(13) Uani 1 1 d . . . . .
H00M H 0.029026 0.435032 0.162563 0.080 Uiso 1 1 calc R U . . .
C00N C 0.3185(5) 0.5076(5) 0.3645(4) 0.0639(12) Uani 1 1 d . . . . .
H00N H 0.404361 0.535636 0.368332 0.077 Uiso 1 1 calc R U . . .
C00O C 0.6343(5) 0.3488(5) 0.2437(4) 0.0718(14) Uani 1 1 d . . . . .
H00J H 0.707789 0.405531 0.218767 0.086 Uiso 1 1 calc R U . . .
H00K H 0.584351 0.373189 0.305613 0.086 Uiso 1 1 calc R U . . .
F00P F 0.4187(6) 0.7673(6) 0.1943(5) 0.172(3) Uani 1 1 d . . . . .
C00Q C 0.2373(6) 0.4487(5) 0.4519(4) 0.0652(13) Uani 1 1 d . . . . .
C00R C 0.2688(7) 0.8016(6) 0.4536(4) 0.0770(15) Uani 1 1 d . . . . .
C00S C 0.9653(7) 0.1934(8) 0.0755(5) 0.099(2) Uani 1 1 d . . . . .
H00S H 1.050632 0.213403 0.037632 0.119 Uiso 1 1 calc R U . . .
F00T F 0.5294(11) 0.8755(6) 0.0611(6) 0.227(4) Uani 1 1 d . . . . .
C00U C 0.1923(8) 0.5171(7) 0.0711(5) 0.103(2) Uani 1 1 d . . . . .
H00O H 0.243883 0.588551 0.068314 0.155 Uiso 1 1 calc R U . . .
H00P H 0.148156 0.522223 0.013296 0.155 Uiso 1 1 calc R U . . .
H00Q H 0.252698 0.448990 0.071905 0.155 Uiso 1 1 calc R U . . .
C00V C 0.3814(7) 0.8771(6) 0.4069(5) 0.0848(16) Uani 1 1 d . . . . .
H00R H 0.396437 0.875070 0.335595 0.127 Uiso 1 1 calc R U . . .
H00T H 0.462030 0.849229 0.433126 0.127 Uiso 1 1 calc R U . . .
H00U H 0.361165 0.957672 0.420731 0.127 Uiso 1 1 calc R U . . .
F00W F 0.7023(7) 0.7867(10) 0.0605(6) 0.251(5) Uani 1 1 d . . . . .
F00X F 0.6103(12) 0.8553(9) 0.1969(4) 0.321(7) Uani 1 1 d . . . . .
F00Y F 0.5871(9) 0.6633(6) 0.2100(6) 0.219(4) Uani 1 1 d . . . . .
C00Z C 0.7719(8) 0.1055(6) 0.1284(7) 0.099(2) Uani 1 1 d . . . . .
H00Z H 0.696712 0.055617 0.136974 0.118 Uiso 1 1 calc R U . . .
C010 C -0.0059(10) 0.6126(8) 0.1691(6) 0.126(3) Uani 1 1 d . . . . .
H01A H 0.046720 0.681176 0.173651 0.190 Uiso 1 1 calc R U . . .
H01B H -0.076997 0.599884 0.226813 0.190 Uiso 1 1 calc R U . . .
H01C H -0.046026 0.626157 0.109199 0.190 Uiso 1 1 calc R U . . .
N011 N 0.1805(8) 0.7427(7) 0.4903(6) 0.126(2) Uani 1 1 d . . . . .
C012 C 0.2883(8) 0.4269(7) 0.5506(5) 0.105(2) Uani 1 1 d . . . . .
H01D H 0.234987 0.365163 0.594190 0.157 Uiso 1 1 calc R U . . .
H01E H 0.279969 0.499259 0.581337 0.157 Uiso 1 1 calc R U . . .
H01F H 0.382512 0.402340 0.539167 0.157 Uiso 1 1 calc R U . . .
C013 C 0.8842(11) 0.1053(9) 0.0567(7) 0.130(4) Uani 1 1 d . . . . .
H013 H 0.902517 0.056474 0.005917 0.156 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
Ru01 Cl03 2.3802(11) . ?
Ru01 N005 2.093(3) . ?
Ru01 N006 2.089(3) . ?
Ru01 C00F 2.184(4) . ?
Ru01 C00H 2.219(4) . ?
Ru01 C00I 2.165(4) . ?
Ru01 C00L 2.205(4) . ?
Ru01 C00N 2.193(5) . ?
Ru01 C00Q 2.242(4) . ?
Br02 C00D 1.888(5) . ?
P04 F00K 1.561(6) . ?
P04 F00P 1.626(6) . ?
P04 F00T 1.549(7) . ?
P04 F00W 1.467(5) . ?
P04 F00X 1.463(5) . ?
P04 F00Y 1.502(6) . ?
N005 C009 1.335(5) . ?
N005 C00A 1.352(5) . ?
N006 C00B 1.285(5) . ?
N006 C00E 1.467(5) . ?
N007 N008 1.346(5) . ?
N007 C00J 1.434(7) . ?
N007 C00Z 1.323(7) . ?
N008 C00S 1.309(8) . ?
C009 H009 0.9300 . ?
C009 C00D 1.379(6) . ?
C00A C00B 1.454(6) . ?
C00A C00C 1.383(6) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00G 1.382(7) . ?
C00D C00G 1.368(7) . ?
C00E H00A 0.9700 . ?
C00E H00D 0.9700 . ?
C00E C00O 1.514(7) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.418(6) . ?
C00F C00N 1.395(7) . ?
C00G H00G 0.9300 . ?
C00H C00I 1.407(6) . ?
C00H C00M 1.519(7) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.413(7) . ?
C00J H00E 0.9700 . ?
C00J H00H 0.9700 . ?
C00J C00O 1.499(8) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.407(7) . ?
C00M H00M 0.9800 . ?
C00M C00U 1.507(9) . ?
C00M C010 1.509(8) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.414(7) . ?
C00O H00J 0.9700 . ?
C00O H00K 0.9700 . ?
C00Q C012 1.504(8) . ?
C00R C00V 1.431(9) . ?
C00R N011 1.120(8) . ?
C00S H00S 0.9300 . ?
C00S C013 1.373(12) . ?
C00U H00O 0.9600 . ?
C00U H00P 0.9600 . ?
C00U H00Q 0.9600 . ?
C00V H00R 0.9600 . ?
C00V H00T 0.9600 . ?
C00V H00U 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.350(12) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C013 H013 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
N005 Ru01 Cl03 83.55(9) . . ?
N005 Ru01 C00F 136.46(15) . . ?
N005 Ru01 C00H 103.97(14) . . ?
N005 Ru01 C00I 91.91(15) . . ?
N005 Ru01 C00L 107.94(16) . . ?
N005 Ru01 C00N 171.08(16) . . ?
N005 Ru01 C00Q 141.01(17) . . ?
N006 Ru01 Cl03 86.55(9) . . ?
N006 Ru01 N005 76.93(13) . . ?
N006 Ru01 C00F 92.87(15) . . ?
N006 Ru01 C00H 105.26(15) . . ?
N006 Ru01 C00I 137.53(16) . . ?
N006 Ru01 C00L 171.97(16) . . ?
N006 Ru01 C00N 107.56(17) . . ?
N006 Ru01 C00Q 140.41(17) . . ?
C00F Ru01 Cl03 138.71(12) . . ?
C00F Ru01 C00H 37.58(16) . . ?
C00F Ru01 C00L 79.20(18) . . ?
C00F Ru01 C00N 37.18(18) . . ?
C00F Ru01 C00Q 67.10(18) . . ?
C00H Ru01 Cl03 167.07(12) . . ?
C00H Ru01 C00Q 79.93(18) . . ?
C00I Ru01 Cl03 133.40(13) . . ?
C00I Ru01 C00F 67.33(17) . . ?
C00I Ru01 C00H 37.40(17) . . ?
C00I Ru01 C00L 37.71(19) . . ?
C00I Ru01 C00N 79.58(18) . . ?
C00I Ru01 C00Q 67.47(19) . . ?
C00L Ru01 Cl03 100.21(14) . . ?
C00L Ru01 C00H 67.63(18) . . ?
C00L Ru01 C00Q 36.89(19) . . ?
C00N Ru01 Cl03 104.21(14) . . ?
C00N Ru01 C00H 67.59(18) . . ?
C00N Ru01 C00L 66.75(19) . . ?
C00N Ru01 C00Q 37.18(19) . . ?
C00Q Ru01 Cl03 87.62(14) . . ?
F00K P04 F00P 84.1(4) . . ?
F00T P04 F00K 86.9(5) . . ?
F00T P04 F00P 87.1(5) . . ?
F00W P04 F00K 91.1(4) . . ?
F00W P04 F00P 167.5(5) . . ?
F00W P04 F00T 81.1(6) . . ?
F00W P04 F00Y 110.2(6) . . ?
F00X P04 F00K 172.9(6) . . ?
F00X P04 F00P 89.6(5) . . ?
F00X P04 F00T 89.5(6) . . ?
F00X P04 F00W 94.5(5) . . ?
F00X P04 F00Y 93.7(5) . . ?
F00Y P04 F00K 88.6(4) . . ?
F00Y P04 F00P 81.3(4) . . ?
F00Y P04 F00T 167.9(5) . . ?
C009 N005 Ru01 125.4(3) . . ?
C009 N005 C00A 118.8(3) . . ?
C00A N005 Ru01 115.3(3) . . ?
C00B N006 Ru01 116.0(3) . . ?
C00B N006 C00E 118.6(3) . . ?
C00E N006 Ru01 125.3(3) . . ?
N008 N007 C00J 119.2(4) . . ?
C00Z N007 N008 111.9(5) . . ?
C00Z N007 C00J 128.8(5) . . ?
C00S N008 N007 103.8(6) . . ?
N005 C009 H009 119.2 . . ?
N005 C009 C00D 121.6(4) . . ?
C00D C009 H009 119.2 . . ?
N005 C00A C00B 113.9(4) . . ?
N005 C00A C00C 122.0(4) . . ?
C00C C00A C00B 124.0(4) . . ?
N006 C00B C00A 117.7(4) . . ?
N006 C00B H00B 121.1 . . ?
C00A C00B H00B 121.1 . . ?
C00A C00C H00C 120.8 . . ?
C00G C00C C00A 118.4(4) . . ?
C00G C00C H00C 120.8 . . ?
C009 C00D Br02 118.2(4) . . ?
C00G C00D Br02 121.9(4) . . ?
C00G C00D C009 119.9(4) . . ?
N006 C00E H00A 109.2 . . ?
N006 C00E H00D 109.2 . . ?
N006 C00E C00O 112.0(4) . . ?
H00A C00E H00D 107.9 . . ?
C00O C00E H00A 109.2 . . ?
C00O C00E H00D 109.2 . . ?
Ru01 C00F H00F 128.8 . . ?
C00H C00F Ru01 72.5(2) . . ?
C00H C00F H00F 119.3 . . ?
C00N C00F Ru01 71.8(3) . . ?
C00N C00F H00F 119.3 . . ?
C00N C00F C00H 121.4(4) . . ?
C00C C00G H00G 120.4 . . ?
C00D C00G C00C 119.2(4) . . ?
C00D C00G H00G 120.4 . . ?
C00F C00H Ru01 69.9(2) . . ?
C00F C00H C00M 122.7(4) . . ?
C00I C00H Ru01 69.3(2) . . ?
C00I C00H C00F 117.2(4) . . ?
C00I C00H C00M 120.1(4) . . ?
C00M C00H Ru01 132.4(3) . . ?
Ru01 C00I H00I 126.8 . . ?
C00H C00I Ru01 73.3(2) . . ?
C00H C00I H00I 119.2 . . ?
C00H C00I C00L 121.6(4) . . ?
C00L C00I Ru01 72.7(3) . . ?
C00L C00I H00I 119.2 . . ?
N007 C00J H00E 108.9 . . ?
N007 C00J H00H 108.9 . . ?
N007 C00J C00O 113.4(4) . . ?
H00E C00J H00H 107.7 . . ?
C00O C00J H00E 108.9 . . ?
C00O C00J H00H 108.9 . . ?
Ru01 C00L H00L 130.2 . . ?
C00I C00L Ru01 69.6(2) . . ?
C00I C00L H00L 119.8 . . ?
C00Q C00L Ru01 73.0(3) . . ?
C00Q C00L C00I 120.5(4) . . ?
C00Q C00L H00L 119.8 . . ?
C00H C00M H00M 107.6 . . ?
C00U C00M C00H 115.0(5) . . ?
C00U C00M H00M 107.6 . . ?
C00U C00M C010 110.8(5) . . ?
C010 C00M C00H 108.0(5) . . ?
C010 C00M H00M 107.6 . . ?
Ru01 C00N H00N 128.5 . . ?
C00F C00N Ru01 71.1(3) . . ?
C00F C00N H00N 119.4 . . ?
C00F C00N C00Q 121.1(5) . . ?
C00Q C00N Ru01 73.3(3) . . ?
C00Q C00N H00N 119.4 . . ?
C00E C00O H00J 108.4 . . ?
C00E C00O H00K 108.4 . . ?
C00J C00O C00E 115.4(5) . . ?
C00J C00O H00J 108.4 . . ?
C00J C00O H00K 108.4 . . ?
H00J C00O H00K 107.5 . . ?
C00L C00Q Ru01 70.1(3) . . ?
C00L C00Q C00N 118.0(5) . . ?
C00L C00Q C012 120.3(5) . . ?
C00N C00Q Ru01 69.5(3) . . ?
C00N C00Q C012 121.5(5) . . ?
C012 C00Q Ru01 128.4(4) . . ?
N011 C00R C00V 179.8(8) . . ?
N008 C00S H00S 123.8 . . ?
N008 C00S C013 112.4(7) . . ?
C013 C00S H00S 123.8 . . ?
C00M C00U H00O 109.5 . . ?
C00M C00U H00P 109.5 . . ?
C00M C00U H00Q 109.5 . . ?
H00O C00U H00P 109.5 . . ?
H00O C00U H00Q 109.5 . . ?
H00P C00U H00Q 109.5 . . ?
C00R C00V H00R 109.5 . . ?
C00R C00V H00T 109.5 . . ?
C00R C00V H00U 109.5 . . ?
H00R C00V H00T 109.5 . . ?
H00R C00V H00U 109.5 . . ?
H00T C00V H00U 109.5 . . ?
N007 C00Z H00Z 126.3 . . ?
N007 C00Z C013 107.4(7) . . ?
C013 C00Z H00Z 126.3 . . ?
C00M C010 H01A 109.5 . . ?
C00M C010 H01B 109.5 . . ?
C00M C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Q C012 H01D 109.5 . . ?
C00Q C012 H01E 109.5 . . ?
C00Q C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00S C013 H013 127.7 . . ?
C00Z C013 C00S 104.5(7) . . ?
C00Z C013 H013 127.7 . . ?

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
Ru01 N005 C009 C00D -173.9(3) . . . . ?
Ru01 N005 C00A C00B -2.6(4) . . . . ?
Ru01 N005 C00A C00C 175.8(3) . . . . ?
Ru01 N006 C00B C00A 0.3(5) . . . . ?
Ru01 N006 C00E C00O 64.6(5) . . . . ?
Ru01 C00F C00H C00I 52.2(3) . . . . ?
Ru01 C00F C00H C00M -128.2(4) . . . . ?
Ru01 C00F C00N C00Q -55.8(4) . . . . ?
Ru01 C00H C00I C00L 56.7(4) . . . . ?
Ru01 C00H C00M C00U -63.4(7) . . . . ?
Ru01 C00H C00M C010 172.3(5) . . . . ?
Ru01 C00I C00L C00Q 54.5(4) . . . . ?
Ru01 C00L C00Q C00N 52.1(4) . . . . ?
Ru01 C00L C00Q C012 -123.7(5) . . . . ?
Ru01 C00N C00Q C00L -52.4(4) . . . . ?
Ru01 C00N C00Q C012 123.3(5) . . . . ?
Br02 C00D C00G C00C -177.5(4) . . . . ?
N005 C009 C00D Br02 178.6(3) . . . . ?
N005 C009 C00D C00G -0.3(6) . . . . ?
N005 C00A C00B N006 1.6(5) . . . . ?
N005 C00A C00C C00G -1.8(7) . . . . ?
N006 C00E C00O C00J 69.0(5) . . . . ?
N007 N008 C00S C013 0.3(7) . . . . ?
N007 C00J C00O C00E 66.6(6) . . . . ?
N007 C00Z C013 C00S 0.3(8) . . . . ?
N008 N007 C00J C00O 69.0(6) . . . . ?
N008 N007 C00Z C013 -0.1(8) . . . . ?
N008 C00S C013 C00Z -0.4(9) . . . . ?
C009 N005 C00A C00B -175.5(3) . . . . ?
C009 N005 C00A C00C 2.8(6) . . . . ?
C009 C00D C00G C00C 1.4(7) . . . . ?
C00A N005 C009 C00D -1.7(6) . . . . ?
C00A C00C C00G C00D -0.3(7) . . . . ?
C00B N006 C00E C00O -112.6(5) . . . . ?
C00B C00A C00C C00G 176.4(4) . . . . ?
C00C C00A C00B N006 -176.8(4) . . . . ?
C00E N006 C00B C00A 177.7(4) . . . . ?
C00F C00H C00I Ru01 -52.5(3) . . . . ?
C00F C00H C00I C00L 4.1(6) . . . . ?
C00F C00H C00M C00U 28.5(7) . . . . ?
C00F C00H C00M C010 -95.8(6) . . . . ?
C00F C00N C00Q Ru01 54.8(4) . . . . ?
C00F C00N C00Q C00L 2.4(7) . . . . ?
C00F C00N C00Q C012 178.1(5) . . . . ?
C00H C00F C00N Ru01 55.1(4) . . . . ?
C00H C00F C00N C00Q -0.7(7) . . . . ?
C00H C00I C00L Ru01 -57.0(4) . . . . ?
C00H C00I C00L C00Q -2.5(7) . . . . ?
C00I C00H C00M C00U -152.0(5) . . . . ?
C00I C00H C00M C010 83.7(6) . . . . ?
C00I C00L C00Q Ru01 -52.9(4) . . . . ?
C00I C00L C00Q C00N -0.8(7) . . . . ?
C00I C00L C00Q C012 -176.6(5) . . . . ?
C00J N007 N008 C00S -178.0(5) . . . . ?
C00J N007 C00Z C013 177.5(6) . . . . ?
C00M C00H C00I Ru01 127.9(4) . . . . ?
C00M C00H C00I C00L -175.5(4) . . . . ?
C00N C00F C00H Ru01 -54.8(4) . . . . ?
C00N C00F C00H C00I -2.5(6) . . . . ?
C00N C00F C00H C00M 177.0(4) . . . . ?
C00Z N007 N008 C00S -0.1(6) . . . . ?
C00Z N007 C00J C00O -108.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.404
_oxdiff_exptl_absorpt_empirical_full_min 0.486
